diff --git a/README.md b/README.md index ae0418030..f5eaec80e 100644 --- a/README.md +++ b/README.md @@ -107,7 +107,9 @@ xyz_multi_systems.to_deepmd_raw('./my_deepmd_data/') | QE | log | True | False | System | 'qe/cp/traj' | | QE | log | True | True | LabeledSystem | 'qe/cp/traj' | |quip/gap|xyz|True|True|MultiSystems|'quip/gap/xyz'| - +| PWmat | atom.config | False | False | System | 'pwmat/atom.config' | +| PWmat | movement | True | True | LabeledSystem | 'pwmat/movement' | +| PWmat | OUT.MLMD | True | True | LabeledSystem | 'pwmat/out.mlmd' | ## Access data These properties stored in `System` and `LabeledSystem` can be accessed by operator `[]` with the key of the property supplied, for example ```python diff --git a/dpdata/pwmat/atomconfig.py b/dpdata/pwmat/atomconfig.py new file mode 100644 index 000000000..13034e70d --- /dev/null +++ b/dpdata/pwmat/atomconfig.py @@ -0,0 +1,106 @@ +#!/usr/bin/python3 + +import numpy as np + +def _to_system_data_lower(lines) : + system = {} + natoms = int(lines[0].split()[0]) + cell = [] + for idx, ii in enumerate(lines): + if 'lattice' in ii or 'Lattice' in ii or 'LATTICE' in ii: + for kk in range(idx+1,idx+1+3): + vector=[float(jj) for jj in lines[kk].split()[0:3]] + cell.append(vector) + system['cells'] = [np.array(cell)] + coord = [] + atomic_number = [] + atom_numbs = [] + for idx, ii in enumerate(lines): + if 'Position' in ii or 'POSITION' in ii or 'position' in ii: + for kk in range(idx+1,idx+1+natoms): + min = kk + for jj in range(kk+1,idx+1+natoms): + if int(lines[jj].split()[0]) < int(lines[min].split()[0]): + min = jj + lines[min], lines[kk] = lines[kk],lines[min] + for gg in range(idx+1,idx+1+natoms): + tmpv = [float(jj) for jj in lines[gg].split()[1:4]] + tmpv = np.matmul(np.array(tmpv), system['cells'][0]) + coord.append(tmpv) + tmpn = int(lines[gg].split()[0]) + atomic_number.append(tmpn) + for ii in np.unique(sorted(atomic_number)) : + atom_numbs.append(atomic_number.count(ii)) + system['atom_numbs'] = [int(ii) for ii in atom_numbs] + system['coords'] = [np.array(coord)] + system['orig'] = np.zeros(3) + atom_types = [] + for idx,ii in enumerate(system['atom_numbs']) : + for jj in range(ii) : + atom_types.append(idx) + system['atom_types'] = np.array(atom_types, dtype = int) + ELEMENTS=['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', \ + 'Sc', 'Ti', 'V', 'Cr','Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', \ + 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd',\ + 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', \ + 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', \ + 'Md', 'No', 'Lr'] + + system['atom_names'] = [ELEMENTS[ii-1] for ii in np.unique(sorted(atomic_number))] + return system + + +def to_system_data(lines) : + return _to_system_data_lower(lines) + + +def from_system_data(system, f_idx = 0, skip_zeros = True) : + ret = '' + natoms = sum(system['atom_numbs']) + ret += '%d' % natoms + ret += '\n' + ret += 'LATTICE' + ret += '\n' + for ii in system['cells'][f_idx] : + for jj in ii : + ret += '%.16e ' % jj + ret += '\n' + ret += 'POSITION' + ret += '\n' + atom_numbs = system['atom_numbs'] + atom_names = system['atom_names'] + atype = system['atom_types'] + posis = system['coords'][f_idx] + # atype_idx = [[idx,tt] for idx,tt in enumerate(atype)] + # sort_idx = np.argsort(atype, kind = 'mergesort') + sort_idx = np.lexsort((np.arange(len(atype)), atype)) + atype = atype[sort_idx] + posis = posis[sort_idx] + symbal = [] + for ii, jj in zip(atom_numbs, atom_names): + for kk in range(ii): + symbal.append(jj) + ELEMENTS=['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', \ + 'Sc', 'Ti', 'V', 'Cr','Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', \ + 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd',\ + 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', \ + 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', \ + 'Md', 'No', 'Lr'] + atomic_numbers = [] + for ii in symbal: + atomic_numbers.append(ELEMENTS.index(ii)+1) + posi_list = [] + for jj, ii in zip(atomic_numbers,posis) : + ii = np.matmul(ii, np.linalg.inv(system['cells'][0])) + posi_list.append('%d %15.10f %15.10f %15.10f 1 1 1' % \ + (jj, ii[0], ii[1], ii[2]) + ) + for kk in range(len(posi_list)): + min = kk + for jj in range(kk,len(posi_list)): + if int(posi_list[jj].split()[0]) < int(posi_list[min].split()[0]): + min = jj + posi_list[min], posi_list[kk] = posi_list[kk],posi_list[min] + posi_list.append('') + ret += '\n'.join(posi_list) + return ret diff --git a/dpdata/pwmat/movement.py b/dpdata/pwmat/movement.py new file mode 100644 index 000000000..34c9d8e02 --- /dev/null +++ b/dpdata/pwmat/movement.py @@ -0,0 +1,180 @@ +import numpy as np + +def system_info (lines, type_idx_zero = False) : + atom_names = [] + atom_numbs = [] + nelm = 0 + natoms = int(lines[0].split()[0]) + iteration = float(lines[0].split('Etot')[0].split('=')[1].split(',')[0]) +# print(iteration) + if iteration > 0 : + nelm = 40 + else: + nelm = 100 + atomic_number = [] + for idx,ii in enumerate(lines): + if 'Position' in ii: + for kk in range(idx+1,idx+1+natoms) : + min = kk + for jj in range(kk+1,idx+1+natoms): + if int(lines[jj].split()[0]) < int(lines[min].split()[0]): + min = jj + lines[min], lines[kk] = lines[kk],lines[min] + for gg in range(idx+1,idx+1+natoms): + tmpn = int(lines[gg].split()[0]) + atomic_number.append(tmpn) + for ii in np.unique(sorted(atomic_number)) : + atom_numbs.append(atomic_number.count(ii)) + atom_types = [] + for idx,ii in enumerate(atom_numbs) : + for jj in range(ii) : + if type_idx_zero : + atom_types.append(idx) + else : + atom_types.append(idx+1) + ELEMENTS=['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', \ + 'Sc', 'Ti', 'V', 'Cr','Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', \ + 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd',\ + 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', \ + 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', \ + 'Md', 'No', 'Lr'] + for ii in np.unique(sorted(atomic_number)): + atom_names.append(ELEMENTS[ii-1]) + return atom_names, atom_numbs, np.array(atom_types, dtype = int), nelm + + +def get_movement_block(fp) : + blk = [] + for ii in fp : + if not ii: + return blk + blk.append(ii.rstrip('\n')) + if '------------' in ii: + return blk + return blk + +# we assume that the force is printed ... +def get_frames (fname, begin = 0, step = 1) : + fp = open(fname) + blk = get_movement_block(fp) + + atom_names, atom_numbs, atom_types, nelm = system_info(blk, type_idx_zero = True) + ntot = sum(atom_numbs) + + all_coords = [] + all_cells = [] + all_energies = [] + all_atomic_energy = [] + all_forces = [] + all_virials = [] + + cc = 0 + while len(blk) > 0 : + if cc >= begin and (cc - begin) % step == 0 : + coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm) + if is_converge : + if len(coord) == 0: + break + all_coords.append(coord) + all_cells.append(cell) + all_energies.append(energy) + all_forces.append(force) + if virial is not None : + all_virials.append(virial) + blk = get_movement_block(fp) + cc += 1 + + if len(all_virials) == 0 : + all_virials = None + else : + all_virials = np.array(all_virials) + fp.close() + return atom_names, atom_numbs, atom_types, np.array(all_cells), np.array(all_coords), \ + np.array(all_energies), np.array(all_forces), all_virials + + +def analyze_block(lines, ntot, nelm) : + coord = [] + cell = [] + energy = None +# atomic_energy = [] + force = [] + virial = None + is_converge = True + sc_index = 0 + for idx,ii in enumerate(lines) : + if 'Iteration' in ii: + sc_index = int(ii.split('SCF =')[1]) + if sc_index >= nelm: + is_converge = False + energy = float(ii.split('Etot,Ep,Ek (eV)')[1].split()[1]) + elif '----------' in ii: + assert((force is not None) and len(coord) > 0 and len(cell) > 0) + # all_coords.append(coord) + # all_cells.append(cell) + # all_energies.append(energy) + # all_forces.append(force) + # if virial is not None : + # all_virials.append(virial) + return coord, cell, energy, force, virial, is_converge +# elif 'NPT' in ii: +# tmp_v = [] + elif 'Lattice vector' in ii: + if 'stress' in lines[idx+1]: + tmp_v = [] + for dd in range(3) : + tmp_l = lines[idx+1+dd] + cell.append([float(ss) + for ss in tmp_l.split()[0:3]]) + tmp_v.append([float(stress) for stress in tmp_l.split()[5:8]]) + virial = np.zeros([3,3]) + virial[0][0] = tmp_v[0][0] + virial[0][1] = tmp_v[0][1] + virial[0][2] = tmp_v[0][2] + virial[1][0] = tmp_v[1][0] + virial[1][1] = tmp_v[1][1] + virial[1][2] = tmp_v[1][2] + virial[2][0] = tmp_v[2][0] + virial[2][1] = tmp_v[2][1] + virial[2][2] = tmp_v[2][2] + volume = np.linalg.det(np.array(cell)) + virial = virial*160.2*10.0/volume + else: + for dd in range(3) : + tmp_l = lines[idx+1+dd] + cell.append([float(ss) + for ss in tmp_l.split()[0:3]]) + +# else : +# for dd in range(3) : +# tmp_l = lines[idx+1+dd] +# cell.append([float(ss) +# for ss in tmp_l.split()[0:3]]) +# virial = np.zeros([3,3]) + elif 'Position' in ii: + for kk in range(idx+1, idx+1+ntot): + min = kk + for jj in range(kk+1,idx+1+ntot): + if int(lines[jj].split()[0]) < int(lines[min].split()[0]): + min = jj + lines[min], lines[kk] = lines[kk],lines[min] + for gg in range(idx+1,idx+1+ntot): + info = [float(jj) for jj in lines[gg].split()[1:4]] + info = np.matmul(np.array(info),np.array(cell)) + coord.append(info) + elif 'Force' in ii: + for kk in range(idx+1, idx+1+ntot): + min = kk + for jj in range(kk+1,idx+1+ntot): + if int(lines[jj].split()[0]) < int(lines[min].split()[0]): + min = jj + lines[min], lines[kk] = lines[kk],lines[min] + for gg in range(idx+1,idx+1+ntot): + info = [float(ss) for ss in lines[gg].split()] + force.append(info[1:4]) +# elif 'Atomic-Energy' in ii: +# for jj in range(idx+1, idx+1+ntot) : +# tmp_l = lines[jj] +# info = [float(ss) for ss in tmp_l.split()] +# atomic_energy.append(info[1]) + return coord, cell, energy, force, virial, is_converge diff --git a/dpdata/system.py b/dpdata/system.py index 537ca5266..b081987c1 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -17,6 +17,8 @@ import dpdata.gaussian.log import dpdata.cp2k.output from dpdata.cp2k.output import Cp2kSystems +import dpdata.pwmat.movement +import dpdata.pwmat.atomconfig from copy import deepcopy from monty.json import MSONable from monty.serialization import loadfn,dumpfn @@ -73,6 +75,7 @@ def __init__ (self, - ``qe/cp/traj``: Quantum Espresso CP trajectory files. should have: file_name+'.in' and file_name+'.pos' - ``siesta/output``: siesta SCF output file - ``siesta/aimd_output``: siesta aimd output file + - ``pwmat/atom.config``: pwmat atom.config type_map : list of str Needed by formats lammps/lmp and lammps/dump. Maps atom type to name. The atom with type `ii` is mapped to `type_map[ii]`. If not provided the atom names are assigned to `'Type_1'`, `'Type_2'`, `'Type_3'`... @@ -97,26 +100,7 @@ def __init__ (self, return if file_name is None : return - if fmt == 'auto': - fmt = os.path.basename(file_name).split('.')[-1] - if fmt == 'lmp' or fmt == 'lammps/lmp' : - self.from_lammps_lmp(file_name, type_map = type_map) - elif fmt == 'dump' or fmt == 'lammps/dump' : - self.from_lammps_dump(file_name, type_map = type_map, begin = begin, step = step) - elif fmt.lower() == 'poscar' or fmt.lower() == 'contcar' or fmt.lower() == 'vasp/poscar' or fmt.lower() == 'vasp/contcar': - self.from_vasp_poscar(file_name) - elif fmt == 'deepmd' or fmt == 'deepmd/raw': - self.from_deepmd_raw(file_name, type_map = type_map) - elif fmt == 'deepmd/npy': - self.from_deepmd_comp(file_name, type_map = type_map) - elif fmt == 'qe/cp/traj': - self.from_qe_cp_traj(file_name, begin = begin, step = step) - elif fmt.lower() == 'siesta/output': - self.from_siesta_output(file_name) - elif fmt.lower() == 'siesta/aimd_output': - self.from_siesta_aiMD_output(file_name) - else : - raise RuntimeError('unknow data format ' + fmt) + self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step) if type_map is not None: self.apply_type_map(type_map) @@ -587,7 +571,34 @@ def from_siesta_aiMD_output(self, fname): self.data['coords'], \ _e, _f, _v \ = dpdata.siesta.aiMD_output.get_aiMD_frame(fname) - + @register_from_funcs.register_funcs('atom.config') + @register_from_funcs.register_funcs('final.config') + @register_from_funcs.register_funcs('pwmat/atom.config') + @register_from_funcs.register_funcs('pwmat/final.config') + def from_pwmat_atomconfig(self, file_name) : + with open(file_name) as fp: + lines = [line.rstrip('\n') for line in fp] + self.data = dpdata.pwmat.atomconfig.to_system_data(lines) + self.rot_lower_triangular() + + @register_to_funcs.register_funcs("pwmat/atom.config") + def to_pwmat_atomconfig(self, file_name, frame_idx = 0) : + """ + Dump the system in pwmat atom.config format + + Parameters + ---------- + file_name : str + The output file name + frame_idx : int + The index of the frame to dump + """ + assert(frame_idx < len(self.data['coords'])) + w_str = dpdata.pwmat.atomconfig.from_system_data(self.data, frame_idx) + with open(file_name, 'w') as fp: + fp.write(w_str) + + def affine_map(self, trans, f_idx = 0) : assert(np.linalg.det(trans) != 0) self.data['cells'][f_idx] = np.matmul(self.data['cells'][f_idx], trans) @@ -818,6 +829,8 @@ def __init__ (self, - ``gaussian/md``: gaussian ab initio molecular dynamics - ``cp2k/output``: cp2k output file - ``cp2k/aimd_output``: cp2k aimd output dir(contains *pos*.xyz and *.log file) + - ``pwmat/movement``: pwmat md output file + - ``pwmat/out.mlmd``: pwmat scf output file type_map : list of str Needed by formats deepmd/raw and deepmd/npy. Maps atom type to name. The atom with type `ii` is mapped to `type_map[ii]`. @@ -836,35 +849,7 @@ def __init__ (self, return if file_name is None : return - if fmt == 'auto': - fmt = os.path.basename(file_name).split('.')[-1] - if fmt == 'xml' or fmt == 'XML' or fmt == 'vasp/xml' : - self.from_vasp_xml(file_name, begin = begin, step = step) - elif fmt == 'outcar' or fmt == 'OUTCAR' or fmt == 'vasp/outcar' : - self.from_vasp_outcar(file_name, begin = begin, step = step) - elif fmt == 'deepmd' or fmt == 'deepmd/raw': - self.from_deepmd_raw(file_name, type_map = type_map) - elif fmt == 'deepmd/npy': - self.from_deepmd_comp(file_name, type_map = type_map) - elif fmt == 'qe/cp/traj': - self.from_qe_cp_traj(file_name, begin = begin, step = step) - elif fmt == 'qe/pw/scf': - self.from_qe_pw_scf(file_name) - elif fmt.lower() == 'siesta/output': - self.from_siesta_output(file_name) - elif fmt.lower() == 'siesta/aimd_output': - self.from_siesta_aiMD_output(file_name) - elif fmt == 'gaussian/log': - self.from_gaussian_log(file_name) - elif fmt == 'gaussian/md': - self.from_gaussian_log(file_name, md=True) - elif fmt == 'cp2k/output': - self.from_cp2k_output(file_name) - elif fmt == 'cp2k/aimd_output': - self.from_cp2k_aimd_output(file_dir=file_name) - else : - raise RuntimeError('unknow data format ' + fmt) - + self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step) if type_map is not None: self.apply_type_map(type_map) @@ -1053,6 +1038,34 @@ def from_cp2k_output(self, file_name) : self.data['energies'], \ self.data['forces'], \ = dpdata.cp2k.output.get_frames(file_name) + @register_from_funcs.register_funcs('movement') + @register_from_funcs.register_funcs('MOVEMENT') + @register_from_funcs.register_funcs('mlmd') + @register_from_funcs.register_funcs('MLMD') + @register_from_funcs.register_funcs('pwmat/movement') + @register_from_funcs.register_funcs('pwmat/MOVEMENT') + @register_from_funcs.register_funcs('pwmat/mlmd') + @register_from_funcs.register_funcs('pwmat/MLMD') + def from_pwmat_output(self, file_name, begin = 0, step = 1) : + self.data['atom_names'], \ + self.data['atom_numbs'], \ + self.data['atom_types'], \ + self.data['cells'], \ + self.data['coords'], \ + self.data['energies'], \ + self.data['forces'], \ + tmp_virial, \ + = dpdata.pwmat.movement.get_frames(file_name, begin = begin, step = step) + if tmp_virial is not None : + self.data['virials'] = tmp_virial + # scale virial to the unit of eV + if 'virials' in self.data : + v_pref = 1 * 1e3 / 1.602176621e6 + for ii in range (self.get_nframes()) : + vol = np.linalg.det(np.reshape(self.data['cells'][ii], [3,3])) + self.data['virials'][ii] *= v_pref * vol + # rotate the system to lammps convention + self.rot_lower_triangular() def sub_system(self, f_idx) : diff --git a/setup.py b/setup.py index 6ce8cc6d8..a523fb5f8 100644 --- a/setup.py +++ b/setup.py @@ -20,11 +20,11 @@ setup_requires=['setuptools_scm'], author="Han Wang", author_email="wang_han@iapcm.ac.cn", - description="Manipulating data formats of DeePMD-kit, VASP, QE, and LAMMPS, etc.", + description="Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc.", long_description=readme, long_description_content_type="text/markdown", url="https://github.com/deepmodeling/dpdata", - packages=['dpdata', 'dpdata/vasp', 'dpdata/lammps', 'dpdata/md', 'dpdata/deepmd', 'dpdata/qe', 'dpdata/siesta', 'dpdata/gaussian', 'dpdata/cp2k','dpdata/xyz'], + packages=['dpdata', 'dpdata/vasp', 'dpdata/lammps', 'dpdata/md', 'dpdata/deepmd', 'dpdata/qe', 'dpdata/siesta', 'dpdata/gaussian', 'dpdata/cp2k','dpdata/xyz','dpdata/pwmat'], package_data={'dpdata':['*.json']}, classifiers=[ "Programming Language :: Python :: 3.6", diff --git a/tests/pwmat/MOVEMENT b/tests/pwmat/MOVEMENT new file mode 100644 index 000000000..ca9fbcb25 --- /dev/null +++ b/tests/pwmat/MOVEMENT @@ -0,0 +1,27776 @@ + 5 atoms,Iteration (fs) = 0.1000000000E+01, Etot,Ep,Ek (eV) = -0.2193369388E+03 -0.2196929065E+03 0.3559676818E+00, SCF = 19 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1000000000E+01 0.55078E+03 0.30000E+03 0.55078E+03 0.10000E+03 0.55078E+03 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.536749759840487 0.405485827183722 0.359205635300584 1 1 1 + 1 0.393813839436438 0.479556155646082 0.437710855906835 1 1 1 + 1 0.554700132552910 0.568042246336302 0.445332381997283 1 1 1 + 1 0.527004617781641 0.415257678557643 0.537980454922025 1 1 1 + 6 0.504333249513370 0.468337991259214 0.446315171722767 1 1 1 + Force (eV/Angstrom) + 1 0.046108800185045 -0.541030624050995 -0.582488361151274 + 1 -0.557355742114270 -0.117761039586375 -0.114745145937041 + 1 0.336673769321572 0.649100915564952 0.057748752039102 + 1 -0.123335960183960 0.122383035499940 -0.332495374793973 + 6 0.301171890086218 -0.108713996525315 0.974385263713461 + Velocity (bohr/fs) + 1 -0.026959734933354 -0.021090037277779 -0.020571502066197 + 1 -0.008675190110071 -0.013380284647213 -0.013286046642158 + 1 0.046233495196403 0.043110284650326 0.049057357629906 + 1 -0.021196186597569 -0.022972525619434 -0.019711232409968 + 6 0.020230705345874 0.020545060878915 0.019722979809907 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2000000000E+01, Etot,Ep,Ek (eV) = -0.2193335768E+03 -0.2196284234E+03 0.2948465959E+00, SCF = 13 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2000000000E+01 0.45621E+03 0.30000E+03 0.50349E+03 0.10000E+03 0.10070E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.535301044533513 0.404628726580084 0.358395815983464 1 1 1 + 1 0.393621517419104 0.478904461658483 0.437062705379414 1 1 1 + 1 0.556985572405511 0.570012886036490 0.447900747134687 1 1 1 + 1 0.525941992219892 0.413983452594132 0.537096513002885 1 1 1 + 6 0.505391715644963 0.469429555601790 0.447319730288382 1 1 1 + Force (eV/Angstrom) + 1 -0.017249394075827 -0.883140705703247 -0.904328405082176 + 1 -0.858522199390647 -0.256137143463429 -0.215172455073849 + 1 0.535107589166688 1.016028716751168 0.115914290393183 + 1 -0.222039257230398 0.216509317338566 -0.594644756287385 + 6 0.563026675811478 -0.086912727678058 1.603690196076415 + Velocity (bohr/fs) + 1 -0.027220744858269 -0.008209562522390 -0.007124450139752 + 1 0.004130277674071 -0.009998678791764 -0.010302209485492 + 1 0.038348939774152 0.028050537451792 0.047486716241991 + 1 -0.018072547835784 -0.026037532128366 -0.011326001782440 + 6 0.019574764678895 0.020693544721653 0.017766178904018 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3000000000E+01, Etot,Ep,Ek (eV) = -0.2193322936E+03 -0.2195840506E+03 0.2517569643E+00, SCF = 14 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3000000000E+01 0.38954E+03 0.30000E+03 0.46551E+03 0.10000E+03 0.13965E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.533868840273196 0.404616964504438 0.358451615970082 1 1 1 + 1 0.394250969200209 0.478497941055400 0.436620517010981 1 1 1 + 1 0.558758809549277 0.571010987369609 0.450358159606246 1 1 1 + 1 0.525091901690953 0.412501984832759 0.536781762515770 1 1 1 + 6 0.506404953387830 0.470528101714150 0.448195463122105 1 1 1 + Force (eV/Angstrom) + 1 -0.153901050529611 -1.032803289506727 -0.986441912480059 + 1 -0.924885800900154 -0.395864890975053 -0.294449599517228 + 1 0.597607414425855 1.118485465292351 0.163119964557470 + 1 -0.258766110564137 0.171472527657368 -0.617160943701868 + 6 0.737217358541177 0.145545192666423 1.742396967400154 + Velocity (bohr/fs) + 1 -0.025672827880124 0.009118597192284 0.009976034075024 + 1 0.020259756793882 -0.004101849126968 -0.005693091276320 + 1 0.028104451134333 0.008745587645243 0.044963077686930 + 1 -0.013724053189988 -0.029546513285066 -0.000366201931785 + 6 0.018587858459902 0.020649041733904 0.015226444712836 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4000000000E+01, Etot,Ep,Ek (eV) = -0.2193335533E+03 -0.2195799270E+03 0.2463737689E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4000000000E+01 0.38121E+03 0.30000E+03 0.44443E+03 0.10000E+03 0.17777E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.532583949443990 0.405593797345571 0.359451633960538 1 1 1 + 1 0.395765717736912 0.478470340642564 0.436460174547076 1 1 1 + 1 0.559960019417247 0.570938479171646 0.452659434341389 1 1 1 + 1 0.524489500982658 0.410856384297089 0.537057755859524 1 1 1 + 6 0.507358969863391 0.471614956063341 0.448931227796693 1 1 1 + Force (eV/Angstrom) + 1 -0.343334390248175 -0.984793204542773 -0.828985511789261 + 1 -0.750576289480354 -0.525640093114995 -0.345573989210536 + 1 0.514653834285581 0.948892987543263 0.190323413279963 + 1 -0.243755451096189 -0.021785531073097 -0.412676014349385 + 6 0.813003762765579 0.583234488795009 1.401485922919581 + Velocity (bohr/fs) + 1 -0.021175736548052 0.027366121324546 0.026395102918783 + 1 0.035412952696570 0.004232416165808 0.000095403060863 + 1 0.018044950120577 -0.009952173933892 0.041766468956940 + 1 -0.009179153181278 -0.030900310781499 0.008947838214378 + 6 0.017411215595170 0.020095886187016 0.012840186830264 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5000000000E+01, Etot,Ep,Ek (eV) = -0.2193361027E+03 -0.2195954037E+03 0.2593009949E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5000000000E+01 0.40121E+03 0.30000E+03 0.43579E+03 0.10000E+03 0.21789E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.531627696833120 0.407513270054314 0.361245153357664 1 1 1 + 1 0.397998914706121 0.478945880691603 0.436630614036109 1 1 1 + 1 0.560668604823575 0.569957694641121 0.454778532314680 1 1 1 + 1 0.524120421955597 0.409231636779121 0.537728760929332 1 1 1 + 6 0.508247677088435 0.472654958713827 0.449554409972370 1 1 1 + Force (eV/Angstrom) + 1 -0.563611252009746 -0.742042448813610 -0.441978664273876 + 1 -0.363447608259111 -0.633827872626137 -0.364354965202186 + 1 0.288288810296612 0.524397288528701 0.185040234454787 + 1 -0.204711247192134 -0.290763685257537 -0.099402758516976 + 6 0.836347999891721 1.142761272180201 0.727427465565735 + Velocity (bohr/fs) + 1 -0.012973148695347 0.042983949443303 0.037889943211355 + 1 0.045488395441377 0.014718863653125 0.006516134741377 + 1 0.010782985041311 -0.023276889726043 0.038371609161824 + 1 -0.005123135576337 -0.028073556579490 0.013579175448090 + 6 0.016159330972848 0.018785827532289 0.011224307189764 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6000000000E+01, Etot,Ep,Ek (eV) = -0.2193369737E+03 -0.2195935847E+03 0.2566110533E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6000000000E+01 0.39705E+03 0.30000E+03 0.42933E+03 0.10000E+03 0.25760E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.531210930515948 0.410143022639568 0.363461732852744 1 1 1 + 1 0.400580002180416 0.480028118085003 0.437149812548434 1 1 1 + 1 0.561101241406618 0.568474959255986 0.456720510562423 1 1 1 + 1 0.523947291663824 0.407885207024225 0.538494913896888 1 1 1 + 6 0.509069199801492 0.473603162426074 0.450119157310770 1 1 1 + Force (eV/Angstrom) + 1 -0.790137968024033 -0.331415228927782 0.140497660912377 + 1 0.169145237086395 -0.711549764790993 -0.349475484373905 + 1 -0.048426921250997 -0.083378006719154 0.142271797872262 + 1 -0.167295804395667 -0.535330910247832 0.186829139421729 + 6 0.829493023397836 1.658654826385731 -0.115915382674052 + Velocity (bohr/fs) + 1 -0.000729584814039 0.052692503625132 0.040616594402752 + 1 0.047245702820422 0.026886713358544 0.012972152281753 + 1 0.008613628769292 -0.027265551488367 0.035411337260935 + 1 -0.001758633471361 -0.020602200879045 0.012788474730647 + 6 0.014894930735429 0.016659507474965 0.010760159643880 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7000000000E+01, Etot,Ep,Ek (eV) = -0.2193346119E+03 -0.2195640642E+03 0.2294523423E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7000000000E+01 0.35502E+03 0.30000E+03 0.41872E+03 0.10000E+03 0.29310E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.531550480901751 0.413090004472628 0.365543828584256 1 1 1 + 1 0.402999184553052 0.481791447887435 0.438003527508277 1 1 1 + 1 0.561580232032751 0.567072032944322 0.458526306850247 1 1 1 + 1 0.523934296204604 0.407051193740154 0.539082234806670 1 1 1 + 6 0.509824088668375 0.474418125053175 0.450693216225712 1 1 1 + Force (eV/Angstrom) + 1 -0.973593698338519 0.148981800989081 0.793817998660590 + 1 0.698339597748463 -0.744882455126196 -0.303421863623897 + 1 -0.404818175818123 -0.703627169634931 0.070348147323536 + 1 -0.143091141067842 -0.677145376095475 0.357167881294897 + 6 0.819444552907237 1.972237143466888 -0.912770663713718 + Velocity (bohr/fs) + 1 0.015221937821783 0.054342466037666 0.032166466938965 + 1 0.039400005970380 0.040058961703704 0.018877079331644 + 1 0.012712863116195 -0.020147727884841 0.033488362279365 + 1 0.001048564744133 -0.009636336118625 0.007868462829020 + 6 0.013643360487237 0.013903601836588 0.011540948964768 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8000000000E+01, Etot,Ep,Ek (eV) = -0.2193314478E+03 -0.2195452954E+03 0.2138476170E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8000000000E+01 0.33088E+03 0.30000E+03 0.40774E+03 0.10000E+03 0.32619E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.532821951035452 0.415894381559317 0.366866085103118 1 1 1 + 1 0.404749919232374 0.484267776008343 0.439147676585697 1 1 1 + 1 0.562446712895309 0.566342615567298 0.460264766190604 1 1 1 + 1 0.524058266977126 0.406865341130559 0.539327676139312 1 1 1 + 6 0.510513150890853 0.475074656273704 0.451340598747102 1 1 1 + Force (eV/Angstrom) + 1 -1.053433695420015 0.498898657856667 1.263293989888139 + 1 1.015872630568843 -0.729411470453022 -0.245487276678532 + 1 -0.618567873436532 -1.048821823388862 -0.004172912193379 + 1 -0.136429083603513 -0.690692518837778 0.381278712829556 + 6 0.790158479949395 1.962582511864000 -1.395949693880049 + Velocity (bohr/fs) + 1 0.033554756793988 0.048482912681742 0.013561557203784 + 1 0.023896346494219 0.053392754691745 0.023841517371475 + 1 0.021968560023614 -0.004298247879759 0.032889860941978 + 1 0.003576598501225 0.002734648402032 0.001189812223503 + 6 0.012421645792713 0.010917010176975 0.013293304998425 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9000000000E+01, Etot,Ep,Ek (eV) = -0.2193324702E+03 -0.2195836447E+03 0.2511745588E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9000000000E+01 0.38863E+03 0.30000E+03 0.40561E+03 0.10000E+03 0.36505E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.535101763422742 0.418221214972244 0.366979121986945 1 1 1 + 1 0.405528264949655 0.487442293686988 0.440526805040433 1 1 1 + 1 0.563905284295897 0.566617125979566 0.462007219824767 1 1 1 + 1 0.524312827088317 0.407340616462864 0.539208159109401 1 1 1 + 6 0.511138739042879 0.475573531652036 0.452100119037643 1 1 1 + Force (eV/Angstrom) + 1 -0.946234984245411 0.537280947118471 1.279964025225476 + 1 0.959864272743368 -0.637042231477852 -0.182230233434920 + 1 -0.586006469567810 -0.961284380123918 -0.041249485578539 + 1 -0.145331800168723 -0.553898026456010 0.246575102701927 + 6 0.718372864374068 1.607898743529900 -1.306540007778243 + Velocity (bohr/fs) + 1 0.051640138383587 0.039111508437679 -0.009440149104800 + 1 0.006027408414420 0.065751220309197 0.027709875395790 + 1 0.032862958114562 0.013881532648799 0.033300669694835 + 1 0.006124897202836 0.013990960591815 -0.004488616384117 + 6 0.011276646141936 0.008206957246412 0.015344538322989 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1000000000E+02, Etot,Ep,Ek (eV) = -0.2193373942E+03 -0.2196614476E+03 0.3240533984E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1000000000E+02 0.50140E+03 0.30000E+03 0.41519E+03 0.10000E+03 0.41519E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.538287307913140 0.420033765347346 0.365866982748801 1 1 1 + 1 0.405387832666836 0.491226585480617 0.442080363499689 1 1 1 + 1 0.565924778597195 0.567811773712681 0.463789157291115 1 1 1 + 1 0.524706498180613 0.408346080630673 0.538852621439729 1 1 1 + 6 0.511706619721073 0.475943243222453 0.452964594744858 1 1 1 + Force (eV/Angstrom) + 1 -0.645334128185647 0.267723062950629 0.808302934459620 + 1 0.547876881620113 -0.461725554638151 -0.121884133392989 + 1 -0.329184590294333 -0.499994539101230 -0.031688476466090 + 1 -0.166595857975995 -0.286265831354136 -0.024533769916264 + 6 0.595907815384646 0.973956746006801 -0.635265497006106 + Velocity (bohr/fs) + 1 0.066034590333174 0.031830899979235 -0.028326830288993 + 1 -0.007608887634168 0.075688683896211 0.030460343224232 + 1 0.041140119082931 0.027097615458801 0.033960334412975 + 1 0.008946029915101 0.021589561360433 -0.006496800176226 + 6 0.010279085882411 0.006247287236903 0.016818400058259 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1100000000E+02, Etot,Ep,Ek (eV) = -0.2193395830E+03 -0.2197090256E+03 0.3694425562E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1100000000E+02 0.57163E+03 0.30000E+03 0.42941E+03 0.10000E+03 0.47235E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.542090563486791 0.421590052345070 0.363981139379054 1 1 1 + 1 0.404722974962745 0.495452839011684 0.443750588933123 1 1 1 + 1 0.568259366988484 0.569485014092425 0.465601426832383 1 1 1 + 1 0.525259634119725 0.409625557234924 0.538520567390294 1 1 1 + 6 0.512226630641977 0.476234716058892 0.453880101843795 1 1 1 + Force (eV/Angstrom) + 1 -0.228016510247036 -0.117965550239816 0.090800522093330 + 1 -0.038285675221017 -0.219574349988686 -0.062551799795063 + 1 0.017641708735241 0.092358032849057 0.005238968216796 + 1 -0.190339069319370 0.052561979886812 -0.360802235119280 + 6 0.442198342751835 0.187460966695090 0.322423444346566 + Velocity (bohr/fs) + 1 0.073933338619924 0.030476464721622 -0.036458491931566 + 1 -0.012217726846459 0.081850489037949 0.032128416672828 + 1 0.043957771803012 0.030784357087747 0.034199548766037 + 1 0.012174216878490 0.023703223176376 -0.003011748496342 + 6 0.009491146544585 0.005365752437872 0.017055852228140 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1200000000E+02, Etot,Ep,Ek (eV) = -0.2193372702E+03 -0.2196930061E+03 0.3557358840E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1200000000E+02 0.55042E+03 0.30000E+03 0.43950E+03 0.10000E+03 0.52740E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.546112075494423 0.423259255465840 0.362008382135685 1 1 1 + 1 0.404094764144169 0.499889268176832 0.445480688683323 1 1 1 + 1 0.570577068811192 0.571069849755874 0.467408681655552 1 1 1 + 1 0.525994961806584 0.410854721735545 0.538533871706023 1 1 1 + 6 0.512711119411978 0.476511130004097 0.454769708406395 1 1 1 + Force (eV/Angstrom) + 1 0.194784387208725 -0.427065129606800 -0.577894603795414 + 1 -0.580584019983759 0.049435297421751 -0.001130481158133 + 1 0.319599426828968 0.589244419824421 0.041797727189680 + 1 -0.198271191717118 0.355122511594990 -0.634685330853386 + 6 0.266294601722173 -0.569318770596597 1.168853190245727 + Velocity (bohr/fs) + 1 0.074233896223437 0.035405825231841 -0.032053120968266 + 1 -0.006620552321582 0.083389258795288 0.032704371261329 + 1 0.040907699215283 0.024619815644277 0.033774140000180 + 1 0.015688881548667 0.020016047559941 0.005991629253881 + 6 0.008953388958670 0.005655588677443 0.015923949180686 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1300000000E+02, Etot,Ep,Ek (eV) = -0.2193339704E+03 -0.2196452139E+03 0.3112435642E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1300000000E+02 0.48158E+03 0.30000E+03 0.44273E+03 0.10000E+03 0.57555E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.549947140714928 0.425337243512600 0.360588783149603 1 1 1 + 1 0.404022285880620 0.504278378085510 0.447211870525280 1 1 1 + 1 0.572588851421618 0.572090663166395 0.469175927871997 1 1 1 + 1 0.526920073835016 0.411743964478206 0.539154694121481 1 1 1 + 6 0.513174216521015 0.476833277787097 0.455565420045852 1 1 1 + Force (eV/Angstrom) + 1 0.545530985733001 -0.579882716862964 -1.036420584144320 + 1 -0.944357149581498 0.301959988095974 0.062125692691930 + 1 0.506241014443676 0.882542827524928 0.059714124519135 + 1 -0.166874176973404 0.493276410358124 -0.693099917988687 + 6 0.061273741886837 -1.098220574475488 1.605722869693642 + Velocity (bohr/fs) + 1 0.067538344028991 0.044512851925522 -0.017452949211482 + 1 0.007171303916269 0.080211173399442 0.032152719036666 + 1 0.033438642133767 0.011308693528050 0.032856047621833 + 1 0.018991325296272 0.012342967314321 0.018000370071069 + 6 0.008704759296152 0.006921277968520 0.013818001146104 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1400000000E+02, Etot,Ep,Ek (eV) = -0.2193327797E+03 -0.2196150011E+03 0.2822214430E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1400000000E+02 0.43667E+03 0.30000E+03 0.44230E+03 0.10000E+03 0.61922E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.553260025995729 0.427970292830023 0.360161241539345 1 1 1 + 1 0.404853742264824 0.508378453177649 0.448883585918379 1 1 1 + 1 0.574116062285780 0.572266710335373 0.470886015982384 1 1 1 + 1 0.528004917116025 0.412161045138502 0.540438948831070 1 1 1 + 6 0.513632391460756 0.477243646518028 0.456232142667101 1 1 1 + Force (eV/Angstrom) + 1 0.779964703732870 -0.565668339211994 -1.217821288665001 + 1 -1.056968225155143 0.496405044943077 0.128358227097857 + 1 0.547011729828224 0.933980228023192 0.047497500884724 + 1 -0.086614354138020 0.423245815421698 -0.485901973801539 + 6 -0.181996079492516 -1.288432393652776 1.527013452129512 + Velocity (bohr/fs) + 1 0.055550310419658 0.054873432250734 0.002934840465672 + 1 0.025271668969302 0.072990609104401 0.030429946453831 + 1 0.023912825190114 -0.005120284412130 0.031886405412607 + 1 0.021283923495342 0.004053767029726 0.028663486078594 + 6 0.008796389499873 0.008732786112063 0.011440203689021 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1500000000E+02, Etot,Ep,Ek (eV) = -0.2193342469E+03 -0.2196202126E+03 0.2859656685E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1500000000E+02 0.44247E+03 0.30000E+03 0.44231E+03 0.10000E+03 0.66347E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.555826332378873 0.431144797476267 0.360899393287880 1 1 1 + 1 0.406696924139450 0.512003371471704 0.450432437362335 1 1 1 + 1 0.575119675848287 0.571548755601785 0.472550639686905 1 1 1 + 1 0.529172667288492 0.412172996704105 0.542188306843711 1 1 1 + 6 0.514105186292917 0.477757516066329 0.456776199061383 1 1 1 + Force (eV/Angstrom) + 1 0.875155515774309 -0.404733690315376 -1.114625172053921 + 1 -0.911230291260288 0.605542958668818 0.191782780787106 + 1 0.441106748978622 0.754501622854539 -0.001233065012444 + 1 0.031554917880018 0.199582437127287 -0.084891585803159 + 6 -0.435405903897835 -1.154812380095280 1.009100271804691 + Velocity (bohr/fs) + 1 0.040581090242915 0.063649931666758 0.024029927220979 + 1 0.043072428452824 0.063024383029113 0.027534530653726 + 1 0.014976094857394 -0.020391233490228 0.031467981107978 + 1 0.021781891446213 -0.001579209436163 0.033825850943990 + 6 0.009265007575348 0.010587248349940 0.009515252418263 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1600000000E+02, Etot,Ep,Ek (eV) = -0.2193370343E+03 -0.2196393892E+03 0.3023548927E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1600000000E+02 0.46782E+03 0.30000E+03 0.44391E+03 0.10000E+03 0.71025E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.557554943623868 0.434706711489774 0.362704459511225 1 1 1 + 1 0.409412331773914 0.515048666620758 0.451797715144068 1 1 1 + 1 0.575701063906453 0.570108595123277 0.474216443676011 1 1 1 + 1 0.530310213227750 0.411993908809603 0.544018922721286 1 1 1 + 6 0.514612957633868 0.478364152628126 0.457239193613805 1 1 1 + Force (eV/Angstrom) + 1 0.820918400770647 -0.118463028851831 -0.729366010992491 + 1 -0.528657416953731 0.613433138022131 0.249033922847582 + 1 0.202106992156445 0.379270916169038 -0.090829149606044 + 1 0.158094235822883 -0.056299338877263 0.349634093917361 + 6 -0.649101866284882 -0.816729112531905 0.223902241490987 + Velocity (bohr/fs) + 1 0.025241477087592 0.068381821708737 0.040707332099287 + 1 0.056095045106290 0.051999732755076 0.023547701046715 + 1 0.009158748178719 -0.030645286680420 0.032300609181964 + 1 0.020066668645686 -0.002875088865362 0.031431469649267 + 6 0.010088166486030 0.012083680180173 0.008579383599599 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1700000000E+02, Etot,Ep,Ek (eV) = -0.2193381940E+03 -0.2196350780E+03 0.2968840265E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1700000000E+02 0.45936E+03 0.30000E+03 0.44482E+03 0.10000E+03 0.75619E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.558497775266554 0.438382017810740 0.365207671778704 1 1 1 + 1 0.412633768039800 0.517506786178687 0.452924618713854 1 1 1 + 1 0.576088996011176 0.568305398136640 0.475969188940875 1 1 1 + 1 0.531296432036765 0.411868710402865 0.545514870330963 1 1 1 + 6 0.515172871853288 0.479036397700804 0.457684201917884 1 1 1 + Force (eV/Angstrom) + 1 0.606811116280435 0.265834664614362 -0.075468761734496 + 1 0.042124010273005 0.514361146447670 0.293421874804147 + 1 -0.131468731796343 -0.126383804960023 -0.212464037638068 + 1 0.266003767454671 -0.241662373732521 0.682977391657003 + 6 -0.778664163758652 -0.407713985713573 -0.683356776507046 + Velocity (bohr/fs) + 1 0.012328821413592 0.067048964773309 0.047986409943213 + 1 0.060495345218697 0.041799748029297 0.018641628257865 + 1 0.008519882397388 -0.032932445524190 0.035043650107000 + 1 0.016231046125487 -0.000180266804870 0.022092336151642 + 6 0.011171863959034 0.013013052264593 0.008928117011152 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1800000000E+02, Etot,Ep,Ek (eV) = -0.2193361037E+03 -0.2195916571E+03 0.2555534293E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1800000000E+02 0.39541E+03 0.30000E+03 0.44207E+03 0.10000E+03 0.79573E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.558859769889166 0.441802868321184 0.367783122423988 1 1 1 + 1 0.415814883382184 0.519472561434528 0.453770660112837 1 1 1 + 1 0.576602769426910 0.566623175190670 0.477925303879075 1 1 1 + 1 0.532028033170738 0.411974830192608 0.546357074885668 1 1 1 + 6 0.515795336795433 0.479741394768062 0.458184104825104 1 1 1 + Force (eV/Angstrom) + 1 0.277870776468361 0.671346888135273 0.723896027504984 + 1 0.668068225576908 0.339851378540331 0.318357763662979 + 1 -0.467554933936281 -0.622799922249593 -0.335350535586653 + 1 0.339145361683549 -0.300079488312466 0.841252943652622 + 6 -0.815349519396095 -0.082349772255482 -1.543006235024141 + Velocity (bohr/fs) + 1 0.004327591120557 0.058572917629816 0.042121911162084 + 1 0.054072232371090 0.034074088458728 0.013108577546545 + 1 0.013937565679694 -0.026156686257124 0.039998188675244 + 1 0.010757962994080 0.004719349015379 0.008306908833187 + 6 0.012381746085390 0.013385018570659 0.010617962489204 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1900000000E+02, Etot,Ep,Ek (eV) = -0.2193322988E+03 -0.2195422843E+03 0.2099855568E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1900000000E+02 0.32490E+03 0.30000E+03 0.43590E+03 0.10000E+03 0.82822E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.558955787786173 0.444581108445170 0.369665662870072 1 1 1 + 1 0.418356526659967 0.521113032396029 0.454311970814240 1 1 1 + 1 0.577564084437158 0.565537093681857 0.480202414923879 1 1 1 + 1 0.532435005806704 0.412368184792492 0.546394035700090 1 1 1 + 6 0.516483299424626 0.480453007059201 0.458807958672491 1 1 1 + Force (eV/Angstrom) + 1 -0.028510059120436 0.966288760816283 1.379806442254864 + 1 1.138082556367847 0.167583859617525 0.317688775928081 + 1 -0.669700244396699 -0.921617697376819 -0.402018221015359 + 1 0.370822419527068 -0.211980200433606 0.798698834310228 + 6 -0.811054928857005 0.007257975095552 -2.086813206951182 + Velocity (bohr/fs) + 1 0.002072325649555 0.043761831214753 0.023095628306588 + 1 0.037737063234326 0.029484748230811 0.007356052393642 + 1 0.024223116518217 -0.012188681322768 0.046667091114436 + 1 0.004336880156666 0.009350513648699 -0.006525125090534 + 6 0.013616213325516 0.013442014457319 0.013373054061602 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2000000000E+02, Etot,Ep,Ek (eV) = -0.2193319979E+03 -0.2195431196E+03 0.2111217204E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2000000000E+02 0.32666E+03 0.30000E+03 0.43044E+03 0.10000E+03 0.86088E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.559079095390532 0.446434421076391 0.370227458457179 1 1 1 + 1 0.419808802154427 0.522593092799746 0.454549191170279 1 1 1 + 1 0.579166433673479 0.565333180713845 0.482864336100279 1 1 1 + 1 0.532487028799601 0.412964445938798 0.545666485386732 1 1 1 + 6 0.517236414752930 0.481164036311324 0.459599447914396 1 1 1 + Force (eV/Angstrom) + 1 -0.136365093594676 1.008325089523211 1.527323868139374 + 1 1.246165649950764 0.092480248320300 0.286766766924793 + 1 -0.633915628775893 -0.892624533046868 -0.358678397158668 + 1 0.360672180180915 0.022959443633232 0.556497313938121 + 6 -0.839987470103166 -0.222840137487086 -2.003732503441378 + Velocity (bohr/fs) + 1 0.003563487701458 0.025903050238360 -0.003197007832999 + 1 0.016173471698349 0.027132679271767 0.001889242187727 + 1 0.036013264932468 0.004219668403782 0.053546975143973 + 1 -0.002278895297028 0.011060053108837 -0.018781775264166 + 6 0.014869381168094 0.013605644799891 0.016477844311741 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2100000000E+02, Etot,Ep,Ek (eV) = -0.2193362442E+03 -0.2195973106E+03 0.2610664628E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2100000000E+02 0.40394E+03 0.30000E+03 0.42918E+03 0.10000E+03 0.90128E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.559332931082596 0.447322569219766 0.369327306132561 1 1 1 + 1 0.420068253188004 0.523984631503037 0.454511919596476 1 1 1 + 1 0.581375564253974 0.565983684153030 0.485869582713180 1 1 1 + 1 0.532193817915366 0.413538730403292 0.544406258210945 1 1 1 + 6 0.518057006954810 0.481892966492116 0.460551898610639 1 1 1 + Force (eV/Angstrom) + 1 -0.001006132738702 0.779691141537692 1.060444905114208 + 1 0.940784115431444 0.152619709610055 0.221573983395085 + 1 -0.373512918033600 -0.569125167188993 -0.201838112032232 + 1 0.316678122573081 0.370378974622486 0.161633103611259 + 6 -0.889610547520194 -0.726798571636959 -1.235896113893688 + Velocity (bohr/fs) + 1 0.004805899043364 0.009731893408247 -0.026601277853256 + 1 -0.003605715437212 0.024915948914462 -0.002708287663376 + 1 0.045124639170901 0.017440009046249 0.058616392422481 + 1 -0.008404979492729 0.007502626090880 -0.025276682527829 + 6 0.016182173993788 0.014326435915304 0.018936774747262 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2200000000E+02, Etot,Ep,Ek (eV) = -0.2193387161E+03 -0.2196451334E+03 0.3064173079E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2200000000E+02 0.47411E+03 0.30000E+03 0.43122E+03 0.10000E+03 0.94869E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.559587729840638 0.447464400318053 0.367412100454250 1 1 1 + 1 0.419427189666920 0.525230083269296 0.454262558347999 1 1 1 + 1 0.583942219811269 0.567178951782075 0.489068027908612 1 1 1 + 1 0.531597484078861 0.413758489688292 0.542991316515718 1 1 1 + 6 0.518949062292252 0.482680280990625 0.461603629842364 1 1 1 + Force (eV/Angstrom) + 1 0.244281024368777 0.412132975757716 0.254969914927844 + 1 0.375760306454749 0.299491981763091 0.127736773743907 + 1 -0.002213970644438 -0.109960583378330 0.018772844668907 + 1 0.259723391359068 0.733679317909482 -0.262589387069267 + 6 -0.882128562043245 -1.325180284896226 -0.130714656889871 + Velocity (bohr/fs) + 1 0.002605674930720 -0.001047189230874 -0.038498138173664 + 1 -0.015512792090258 0.020826965302952 -0.005867520190470 + 1 0.048522784185781 0.023581788960072 0.060272069310225 + 1 -0.013618063757283 -0.002482685836366 -0.024363614813776 + 6 0.017526952588778 0.015883921003680 0.019974054390925 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2300000000E+02, Etot,Ep,Ek (eV) = -0.2193370618E+03 -0.2196499999E+03 0.3129381100E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2300000000E+02 0.48420E+03 0.30000E+03 0.43353E+03 0.10000E+03 0.99711E+04 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.559608703840946 0.447211739484518 0.365252838657615 1 1 1 + 1 0.418426449978398 0.526188862584184 0.453890928002888 1 1 1 + 1 0.586510994571849 0.568479473213930 0.492248503816958 1 1 1 + 1 0.530752544116605 0.413275974250120 0.541827724265147 1 1 1 + 6 0.519911979731305 0.483574048294362 0.462665861488311 1 1 1 + Force (eV/Angstrom) + 1 0.436855520041406 0.042642938545496 -0.529474517562189 + 1 -0.215458170505870 0.435576602520587 0.018128147633592 + 1 0.336455350069977 0.305358824937986 0.226600930427719 + 1 0.217419258821542 0.947116253540497 -0.523749451464720 + 6 -0.782586143487117 -1.730632005841635 0.805795118270387 + Velocity (bohr/fs) + 1 -0.003554652750333 -0.005160268578253 -0.036015466650513 + 1 -0.016962594913968 0.014178866057070 -0.007186750116145 + 1 0.045499841959693 0.021814570322065 0.058052862498702 + 1 -0.017933432092518 -0.017684118750177 -0.017251817695471 + 6 0.018790497932828 0.018203331878966 0.019461657419238 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2400000000E+02, Etot,Ep,Ek (eV) = -0.2193347052E+03 -0.2196344336E+03 0.2997283768E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2400000000E+02 0.46376E+03 0.30000E+03 0.43479E+03 0.10000E+03 0.10435E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.559211521595174 0.446918261011544 0.363600387617631 1 1 1 + 1 0.417631945934461 0.526730709827405 0.453501945471951 1 1 1 + 1 0.588757715702100 0.569487706477074 0.495212078278307 1 1 1 + 1 0.529699491364369 0.411886883161617 0.541165462762303 1 1 1 + 6 0.520937762948891 0.484606838668347 0.463663362959990 1 1 1 + Force (eV/Angstrom) + 1 0.506061471334652 -0.237766553232307 -1.073448917548520 + 1 -0.665085145956532 0.500271638251322 -0.088291017616168 + 1 0.571724444467003 0.590065141286868 0.382018714804670 + 1 0.200284107200891 0.858322493062965 -0.477751571284328 + 6 -0.616588442114266 -1.714518071772547 1.251481259657861 + Velocity (bohr/fs) + 1 -0.012082572285087 -0.003395533717604 -0.021518324060001 + 1 -0.008998794687293 0.005714877639175 -0.006552183855264 + 1 0.037286092200451 0.013716186685653 0.052548391363616 + 1 -0.021711220304433 -0.034012848104699 -0.008194053105278 + 6 0.019852494037793 0.020818256421690 0.017900151426576 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2500000000E+02, Etot,Ep,Ek (eV) = -0.2193344078E+03 -0.2196329818E+03 0.2985739966E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2500000000E+02 0.46197E+03 0.30000E+03 0.43587E+03 0.10000E+03 0.10897E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.558329939461038 0.446852371672235 0.362975437316742 1 1 1 + 1 0.417474058563996 0.526793699185868 0.453197474727623 1 1 1 + 1 0.590457184625333 0.569931131896198 0.497809986050357 1 1 1 + 1 0.528454727516417 0.409676209432722 0.540960503031880 1 1 1 + 6 0.522013077215257 0.485777357667210 0.464560331928809 1 1 1 + Force (eV/Angstrom) + 1 0.446842413415270 -0.409102987076793 -1.318791805676485 + 1 -0.895035364556647 0.465025192685227 -0.178140283643243 + 1 0.660832061272919 0.696938762586608 0.458390600367080 + 1 0.186149575021404 0.463629534369321 -0.162295995739698 + 6 -0.396675296301205 -1.221735299091825 1.196601081229563 + Velocity (bohr/fs) + 1 -0.020700815171602 0.002454876699954 0.000117553309915 + 1 0.005111230160980 -0.003015449395621 -0.004142528796059 + 1 0.026138618139509 0.002076280062346 0.044947570632214 + 1 -0.025206199584318 -0.045968832164647 -0.002405341903850 + 6 0.020621577577884 0.023046920146102 0.016042017397121 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2600000000E+02, Etot,Ep,Ek (eV) = -0.2193355604E+03 -0.2196524698E+03 0.3169093211E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2600000000E+02 0.49034E+03 0.30000E+03 0.43797E+03 0.10000E+03 0.11387E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.557020641668953 0.447178073972468 0.363612828924160 1 1 1 + 1 0.418172895238397 0.526411568407387 0.453063519105267 1 1 1 + 1 0.591524107909666 0.569707450495466 0.499969124289016 1 1 1 + 1 0.527031782086845 0.407021751485088 0.540910892338425 1 1 1 + 6 0.523120256729347 0.487046019651836 0.465361176963935 1 1 1 + Force (eV/Angstrom) + 1 0.276306574000575 -0.463354671012588 -1.257990222785803 + 1 -0.880724791563613 0.330674369494136 -0.243212566834418 + 1 0.585280385027167 0.612278443017274 0.439950262268910 + 1 0.143458942339459 -0.080186924039027 0.234106344242109 + 6 -0.122127080328548 -0.402537126929115 0.825233956992810 + Velocity (bohr/fs) + 1 -0.027241111329932 0.010345548703655 0.023422457133163 + 1 0.021171540732237 -0.010211906668283 -0.000331733956771 + 1 0.014868541589299 -0.009764527861383 0.036822806033201 + 1 -0.028187241330019 -0.049436759624858 -0.003054808271931 + 6 0.021015356959598 0.024279769146925 0.014507411953619 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2700000000E+02, Etot,Ep,Ek (eV) = -0.2193374959E+03 -0.2196751607E+03 0.3376647595E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2700000000E+02 0.52246E+03 0.30000E+03 0.44110E+03 0.10000E+03 0.11910E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.555446864399213 0.447947297393405 0.365454363423295 1 1 1 + 1 0.419714757938050 0.525712917528600 0.453162365517637 1 1 1 + 1 0.592030803298324 0.568897698772759 0.501707144007495 1 1 1 + 1 0.525471518367717 0.404444048120153 0.540637196047786 1 1 1 + 6 0.524237246810680 0.488347017769786 0.466095730287140 1 1 1 + Force (eV/Angstrom) + 1 0.016201727428385 -0.398536270001452 -0.901487793783686 + 1 -0.635293534033650 0.111991111020783 -0.279723576713413 + 1 0.352684422779862 0.347145130287902 0.326769014346296 + 1 0.062854161745284 -0.589477353831014 0.539175606897603 + 6 0.204790659095627 0.528153294798287 0.312985563201911 + Velocity (bohr/fs) + 1 -0.029886611708702 0.018140653320419 0.042953184578744 + 1 0.034882697082318 -0.014215456962922 0.004397799390042 + 1 0.006385410538987 -0.018441736043783 0.029888451942098 + 1 -0.030053176048230 -0.043380189291302 -0.010048516432151 + 6 0.020952613968425 0.024184424447006 0.013643484957316 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2800000000E+02, Etot,Ep,Ek (eV) = -0.2193385615E+03 -0.2196735880E+03 0.3350265036E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2800000000E+02 0.51838E+03 0.30000E+03 0.44386E+03 0.10000E+03 0.12428E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.553857578904875 0.449097998037234 0.368158798205114 1 1 1 + 1 0.421864720906930 0.524907069234579 0.453528962148129 1 1 1 + 1 0.592199910657267 0.567755661207554 0.503132381815009 1 1 1 + 1 0.523851090912249 0.402430589971587 0.539847403159038 1 1 1 + 6 0.525337785892558 0.489605588905942 0.466805141226641 1 1 1 + Force (eV/Angstrom) + 1 -0.307123339617417 -0.217742903256801 -0.271798326511463 + 1 -0.196684089956579 -0.166859869207756 -0.285061504478146 + 1 -0.005122301148660 -0.052932181784612 0.130616514870329 + 1 -0.044355626635581 -0.938904285062304 0.665554530534467 + 6 0.556179545992699 1.377339677790410 -0.241910373048560 + Velocity (bohr/fs) + 1 -0.027255461647392 0.023714398675056 0.053564606068262 + 1 0.042407260004606 -0.013719213540574 0.009505822440727 + 1 0.003241993002016 -0.021102653572968 0.025751770744077 + 1 -0.030220480297033 -0.029557216798405 -0.020944323557357 + 6 0.020375025294278 0.022738124510064 0.013589537740236 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2900000000E+02, Etot,Ep,Ek (eV) = -0.2193371041E+03 -0.2196338205E+03 0.2967164565E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2900000000E+02 0.45910E+03 0.30000E+03 0.44438E+03 0.10000E+03 0.12887E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.552562270565195 0.450457121262122 0.371123397189263 1 1 1 + 1 0.424202949050329 0.524260938497802 0.454168418438499 1 1 1 + 1 0.592373921061088 0.566664290101663 0.504432594049928 1 1 1 + 1 0.522273120473978 0.401315847012044 0.538420544303895 1 1 1 + 6 0.526393646621191 0.490753517230607 0.467533985022274 1 1 1 + Force (eV/Angstrom) + 1 -0.640971198609815 0.036749255455702 0.524399191380469 + 1 0.333704447235563 -0.462664624805881 -0.262265919056461 + 1 -0.393587760771277 -0.475836187754594 -0.098513816256492 + 1 -0.158388517343585 -1.073280301902129 0.600641685094810 + 6 0.862424049132115 1.980484392859595 -0.763907037008976 + Velocity (bohr/fs) + 1 -0.018680715400067 0.025351339443826 0.051280036090508 + 1 0.041168021988762 -0.008025675000909 0.014455955135075 + 1 0.006848002180818 -0.016320372471667 0.025461427868584 + 1 -0.028386823928753 -0.011358638976977 -0.032396041514351 + 6 0.019298282257336 0.020189481816804 0.014352969396856 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3000000000E+02, Etot,Ep,Ek (eV) = -0.2193337459E+03 -0.2195796082E+03 0.2458623818E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3000000000E+02 0.38042E+03 0.30000E+03 0.44225E+03 0.10000E+03 0.13268E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.551880497131130 0.451781068255961 0.373586043497401 1 1 1 + 1 0.426221756715893 0.524057668372434 0.455058914551319 1 1 1 + 1 0.592924671995809 0.566028387371224 0.505827103290844 1 1 1 + 1 0.520846758850970 0.401228443393418 0.536418753781975 1 1 1 + 6 0.527380228127690 0.491742351640480 0.468324194088694 1 1 1 + Force (eV/Angstrom) + 1 -0.899148558237869 0.252876806740014 1.226637049561294 + 1 0.776711891114426 -0.711891030609182 -0.221924025753340 + 1 -0.657724100020412 -0.746911762443692 -0.269244251951986 + 1 -0.258876631061862 -0.970448270268762 0.359716957987619 + 6 1.038916418974599 2.183821625668721 -1.091586336196576 + Velocity (bohr/fs) + 1 -0.004751581149221 0.022731906581589 0.035443333282347 + 1 0.031125206693108 0.002597228404248 0.018835060535274 + 1 0.016356265407339 -0.005261608841415 0.028787501364578 + 1 -0.024612999039814 0.007125228610259 -0.041081706644597 + 6 0.017855134138352 0.017028706301676 0.015761318830451 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3100000000E+02, Etot,Ep,Ek (eV) = -0.2193329711E+03 -0.2195590615E+03 0.2260904553E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3100000000E+02 0.34982E+03 0.30000E+03 0.43927E+03 0.10000E+03 0.13617E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.552059384873431 0.452862962645733 0.374874558037903 1 1 1 + 1 0.427497099062206 0.524535817314289 0.456161835397870 1 1 1 + 1 0.594104993642135 0.566107425403596 0.507479331984782 1 1 1 + 1 0.519668192838356 0.402069948732316 0.534072643717545 1 1 1 + 6 0.528283352637086 0.492555757891015 0.469202091169310 1 1 1 + Force (eV/Angstrom) + 1 -0.989412491787196 0.284532260735709 1.494694244464059 + 1 0.935840021687621 -0.848386886421972 -0.179807561602929 + 1 -0.665551885999672 -0.726113061017685 -0.297874962230448 + 1 -0.327381778294690 -0.625101027756008 -0.030195911369360 + 6 1.042125011315880 1.921940658710055 -0.979409746727718 + Velocity (bohr/fs) + 1 0.012328922032273 0.017871477374568 0.010831098573344 + 1 0.015636563424361 0.016708676866828 0.022468396961361 + 1 0.028324223599059 0.008060706147140 0.033916634755315 + 1 -0.019310767149529 0.021555678110835 -0.044061957288365 + 6 0.016275590087179 0.013912366426157 0.017333238300756 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3200000000E+02, Etot,Ep,Ek (eV) = -0.2193361316E+03 -0.2195823968E+03 0.2462652263E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3200000000E+02 0.38104E+03 0.30000E+03 0.43745E+03 0.10000E+03 0.13998E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.553185334045451 0.453672503965486 0.374732357603708 1 1 1 + 1 0.427876659319367 0.525826038576109 0.457436867277767 1 1 1 + 1 0.595922378723517 0.566881495770219 0.509416685325870 1 1 1 + 1 0.518802995271753 0.403509798116776 0.531755437051071 1 1 1 + 6 0.529102762400558 0.493214773092322 0.470158665027868 1 1 1 + Force (eV/Angstrom) + 1 -0.878489260573408 0.080929039746795 1.177015608184257 + 1 0.721764524848815 -0.834757451661620 -0.147666478116407 + 1 -0.413861355300552 -0.420506257661926 -0.176359546288395 + 1 -0.350013458150285 -0.079644694740053 -0.509454049903487 + 6 0.913644022089098 1.259700193671657 -0.335402148659185 + Velocity (bohr/fs) + 1 0.029222578619911 0.014566176280107 -0.013332350438581 + 1 0.000644874524286 0.031931352470123 0.025430134087735 + 1 0.038086641023653 0.018430948041311 0.038205701307557 + 1 -0.013184276565032 0.027929531661970 -0.039181261014188 + 6 0.014791129808197 0.011497449640648 0.018331201761522 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3300000000E+02, Etot,Ep,Ek (eV) = -0.2193380770E+03 -0.2196056578E+03 0.2675808247E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3300000000E+02 0.41402E+03 0.30000E+03 0.43674E+03 0.10000E+03 0.14412E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.555152169401965 0.454404580352540 0.373463522834551 1 1 1 + 1 0.427565349642605 0.527915286120901 0.458853244882573 1 1 1 + 1 0.598135910134272 0.568058072938497 0.511522849274707 1 1 1 + 1 0.518272829098879 0.405025883064356 0.529925877634741 1 1 1 + 6 0.529848778399998 0.493772595557146 0.471142182012589 1 1 1 + Force (eV/Angstrom) + 1 -0.623750811945763 -0.246135940466744 0.475089057589782 + 1 0.237910788754972 -0.689222634134676 -0.123771803923247 + 1 -0.032660432128048 0.018485367622107 0.021167369556784 + 1 -0.328760153325024 0.526819796333060 -0.962904579082378 + 6 0.738685020229786 0.393052932005458 0.597045722503243 + Velocity (bohr/fs) + 1 0.042809121844283 0.016060338723685 -0.028274297377251 + 1 -0.008034610444967 0.045714516484668 0.027885073227720 + 1 0.042125068487081 0.022066900975562 0.039609288694034 + 1 -0.007045319696169 0.023885195501726 -0.025864971214417 + 6 0.013536985382533 0.010242983328867 0.018132610063838 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3400000000E+02, Etot,Ep,Ek (eV) = -0.2193363396E+03 -0.2196001844E+03 0.2638447786E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3400000000E+02 0.40824E+03 0.30000E+03 0.43590E+03 0.10000E+03 0.14821E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.557716056383209 0.455372257015129 0.371739934839758 1 1 1 + 1 0.427026312770549 0.530664254640206 0.460388096331761 1 1 1 + 1 0.600380703971772 0.569216955991494 0.513608751907417 1 1 1 + 1 0.518057350746733 0.406037698343158 0.529018006386810 1 1 1 + 6 0.530535455233680 0.494298843761704 0.472077737831018 1 1 1 + Force (eV/Angstrom) + 1 -0.319521844369101 -0.537904054585941 -0.273716385396236 + 1 -0.311232118570933 -0.466236255972350 -0.100041536438217 + 1 0.323854252733833 0.419204897331244 0.204671381480564 + 1 -0.293296675639999 0.932669095286849 -1.217902467626745 + 6 0.592762166699783 -0.347035770427158 1.391872508695212 + Velocity (bohr/fs) + 1 0.051340258079983 0.023151344666934 -0.030095549895416 + 1 -0.007371478476225 0.056164705134008 0.029909283391354 + 1 0.039491456521387 0.018108347471059 0.037566760333330 + 1 -0.001419320131016 0.010685302039803 -0.006141339987858 + 6 0.012526395466852 0.010208055560123 0.016622989008422 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3500000000E+02, Etot,Ep,Ek (eV) = -0.2193345230E+03 -0.2195879870E+03 0.2534640222E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3500000000E+02 0.39218E+03 0.30000E+03 0.43465E+03 0.10000E+03 0.15213E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.560585788315134 0.456854813151362 0.370278347005103 1 1 1 + 1 0.426785185958892 0.533859502521084 0.462018707114208 1 1 1 + 1 0.602315505895728 0.569974577899412 0.515498743964127 1 1 1 + 1 0.518122614725283 0.406156766730075 0.529275906201831 1 1 1 + 6 0.531174515002577 0.494852969630680 0.472901483403883 1 1 1 + Force (eV/Angstrom) + 1 -0.032617978028477 -0.706883945742172 -0.855807929403552 + 1 -0.759557772485153 -0.219171996366896 -0.069349776095665 + 1 0.560980286175939 0.680897189584513 0.318889049552175 + 1 -0.283621459564497 0.897189547897557 -1.138615887190403 + 6 0.511507829958514 -0.649271213465954 1.743952427395111 + Velocity (bohr/fs) + 1 0.054525077208130 0.034409442677378 -0.019879918448259 + 1 0.002312947738459 0.062363666949167 0.031441290446468 + 1 0.031488845667614 0.008158816215354 0.032831580812477 + 1 0.003798436553996 -0.005864285476142 0.015171457528626 + 6 0.011688236707145 0.010964268649707 0.014242847243234 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3600000000E+02, Etot,Ep,Ek (eV) = -0.2193345781E+03 -0.2195970607E+03 0.2624825789E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3600000000E+02 0.40613E+03 0.30000E+03 0.43386E+03 0.10000E+03 0.15619E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.563486742036922 0.459013995594474 0.369635934881199 1 1 1 + 1 0.427271104617082 0.537264540904868 0.463715699207427 1 1 1 + 1 0.603713339875294 0.570080447912936 0.517083496778663 1 1 1 + 1 0.518459359958843 0.405417049096991 0.530623684302170 1 1 1 + 6 0.531772484933347 0.495459251981922 0.473585135866252 1 1 1 + Force (eV/Angstrom) + 1 0.186370575999951 -0.734448316447879 -1.164310139426664 + 1 -1.002868630093352 -0.003946165487177 -0.030429235347955 + 1 0.632016295416578 0.759684819158801 0.335869474565310 + 1 -0.303991647083258 0.444561303500551 -0.758941442689726 + 6 0.487078804156888 -0.467456623971886 1.619216978205898 + Velocity (bohr/fs) + 1 0.053134509644121 0.047445124150106 -0.001609588716960 + 1 0.018252665321849 0.064381589786952 0.032343710689852 + 1 0.020699159039728 -0.004870079823361 0.026909820933891 + 1 0.009112920582697 -0.017999333843137 0.032333324765936 + 6 0.010930293326231 0.011811883111740 0.011690147354428 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3700000000E+02, Etot,Ep,Ek (eV) = -0.2193359041E+03 -0.2196287518E+03 0.2928477205E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3700000000E+02 0.45311E+03 0.30000E+03 0.43438E+03 0.10000E+03 0.16072E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.566209302635893 0.461876188842890 0.370107995471590 1 1 1 + 1 0.428716964863354 0.540673356541476 0.465441818035323 1 1 1 + 1 0.604506210544500 0.569459150848079 0.518346756760412 1 1 1 + 1 0.519087084704285 0.404251799274669 0.532697917924096 1 1 1 + 6 0.532331327429413 0.496103085502246 0.474138715317751 1 1 1 + Force (eV/Angstrom) + 1 0.328636111170228 -0.634170120117049 -1.195906851833999 + 1 -1.020070503218413 0.153873941628859 0.016926711169842 + 1 0.540526692916023 0.664669465392118 0.254436005193227 + 1 -0.325258825961154 -0.173838313911202 -0.254254492052828 + 6 0.474653532215778 -0.015796748545336 1.174777381017446 + Velocity (bohr/fs) + 1 0.048476691799904 0.059823168036846 0.019736659966771 + 1 0.036548509293661 0.063025614634681 0.032465830071261 + 1 0.010094458576173 -0.017752209256520 0.021570986573766 + 1 0.014803980824911 -0.020447803742970 0.041496860351199 + 6 0.010200322952442 0.012178680225270 0.009569460517114 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3800000000E+02, Etot,Ep,Ek (eV) = -0.2193371770E+03 -0.2196660108E+03 0.3288338713E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3800000000E+02 0.50879E+03 0.30000E+03 0.43634E+03 0.10000E+03 0.16581E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.568617294146758 0.465345407033510 0.371724773015030 1 1 1 + 1 0.431139232257515 0.543934884695497 0.467151734687266 1 1 1 + 1 0.604781691361806 0.568201634997417 0.519366471679964 1 1 1 + 1 0.520026145814791 0.403252946747184 0.535015522864612 1 1 1 + 6 0.532852040622929 0.496748187988172 0.474597923951065 1 1 1 + Force (eV/Angstrom) + 1 0.370999254578889 -0.425813476742722 -0.935584996898162 + 1 -0.807965439867207 0.227131715802580 0.070165919977117 + 1 0.299552697789698 0.419459618274581 0.078630489220340 + 1 -0.312461391295838 -0.704949359482116 0.215572319681954 + 6 0.450807982870281 0.477830939584248 0.566466730436552 + Velocity (bohr/fs) + 1 0.042149057281335 0.069409860083816 0.039014275219460 + 1 0.053081611965319 0.059579727437209 0.031678147849725 + 1 0.002496621744017 -0.027557277651038 0.018558670229846 + 1 0.020571643035045 -0.012499881884128 0.041846709231244 + 6 0.009497882717728 0.011827988813138 0.008247828118136 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3900000000E+02, Etot,Ep,Ek (eV) = -0.2193381840E+03 -0.2196880192E+03 0.3498351957E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3900000000E+02 0.54129E+03 0.30000E+03 0.43903E+03 0.10000E+03 0.17122E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.570670166748794 0.469222212073320 0.374237088538979 1 1 1 + 1 0.434334880734889 0.546979003337016 0.468794488818984 1 1 1 + 1 0.604770441610619 0.566542614183872 0.520310921829607 1 1 1 + 1 0.521264293640322 0.402928868748839 0.537126782897437 1 1 1 + 6 0.533336540046181 0.497354905927841 0.475011627853279 1 1 1 + Force (eV/Angstrom) + 1 0.298613700792746 -0.139083279898943 -0.396320389297123 + 1 -0.398378447010200 0.200287310033117 0.122900372620783 + 1 -0.041609786303234 0.079912435314216 -0.163507562417771 + 1 -0.253774959656472 -1.013548808707872 0.557895264817479 + 6 0.397673407224075 0.866511669024008 -0.125828232222073 + Velocity (bohr/fs) + 1 0.036092951118157 0.074518893148384 0.051060279337810 + 1 0.063992014145599 0.055714068961133 0.029932019798999 + 1 0.000163737286705 -0.032073692913314 0.019326314526421 + 1 0.025692791643818 0.003042540442527 0.034851322167823 + 6 0.008853871640992 0.010807611064162 0.007913376382365 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4000000000E+02, Etot,Ep,Ek (eV) = -0.2193376852E+03 -0.2196795028E+03 0.3418175702E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4000000000E+02 0.52888E+03 0.30000E+03 0.44128E+03 0.10000E+03 0.17651E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.572437207586269 0.473232147037206 0.377128760254233 1 1 1 + 1 0.437911855367660 0.549831407817082 0.470319603236657 1 1 1 + 1 0.604799020569938 0.564807101527067 0.521411880722689 1 1 1 + 1 0.522745353778071 0.403574955360130 0.538704027955198 1 1 1 + 6 0.533789094042651 0.497892016283560 0.475435439639265 1 1 1 + Force (eV/Angstrom) + 1 0.121017138521748 0.175027567409825 0.337534375367484 + 1 0.128436916691310 0.083595064439068 0.166416533606650 + 1 -0.387083591641787 -0.258984440886047 -0.408739784800856 + 1 -0.151381669085883 -1.058528241040712 0.738075725428586 + 6 0.292893653452439 1.054348924774903 -0.838185084201690 + Velocity (bohr/fs) + 1 0.032297730473387 0.074193806216629 0.051591951161677 + 1 0.066433416380050 0.053146583096549 0.027315383001787 + 1 0.004040921244183 -0.030454131840165 0.024501827721845 + 1 0.029357104791727 0.021782797020444 0.023130315520076 + 6 0.008329720090354 0.009349646854558 0.008645078056846 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4100000000E+02, Etot,Ep,Ek (eV) = -0.2193356099E+03 -0.2196486101E+03 0.3130002514E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4100000000E+02 0.48430E+03 0.30000E+03 0.44233E+03 0.10000E+03 0.18135E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.574088411333370 0.477074546357862 0.379697345500731 1 1 1 + 1 0.441365890729944 0.552603795456950 0.471685424456038 1 1 1 + 1 0.605198114297126 0.563319487675761 0.522904083599639 1 1 1 + 1 0.524371315805728 0.405234260702413 0.539574790067203 1 1 1 + 6 0.534218119654796 0.498344429936490 0.475926583511709 1 1 1 + Force (eV/Angstrom) + 1 -0.090280964169139 0.434111113728370 1.038126318378707 + 1 0.626149378259138 -0.067485279090899 0.190557863861645 + 1 -0.607263150969798 -0.479840761126216 -0.563029157669918 + 1 -0.013794548716452 -0.830872357356054 0.738394324417119 + 6 0.089067338818316 0.940604377942673 -1.408870939483825 + Velocity (bohr/fs) + 1 0.032019746701663 0.068684640822683 0.039150215769604 + 1 0.059608795268945 0.053000883152198 0.024086839062692 + 1 0.013033981172248 -0.023772057033332 0.033290689756953 + 1 0.030850989733198 0.038870893236133 0.009776841252757 + 6 0.008039805529145 0.007835445082402 0.010350629865284 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4200000000E+02, Etot,Ep,Ek (eV) = -0.2193344994E+03 -0.2196245518E+03 0.2900524030E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4200000000E+02 0.44879E+03 0.30000E+03 0.44248E+03 0.10000E+03 0.18584E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.575826031635458 0.480501416366490 0.381272240649851 1 1 1 + 1 0.444220578570024 0.555440779718988 0.472868844498467 1 1 1 + 1 0.606178477730069 0.562291175360509 0.524935215592062 1 1 1 + 1 0.526010481916756 0.407688873531919 0.539738764271857 1 1 1 + 6 0.534639990415499 0.498721284078173 0.476530903127423 1 1 1 + Force (eV/Angstrom) + 1 -0.198656767299580 0.564993867549376 1.376422594234362 + 1 0.919909199658058 -0.153794920010280 0.190580191007730 + 1 -0.608190472982958 -0.508405195678083 -0.550802605014725 + 1 0.148195416932631 -0.332444971595131 0.546287506841149 + 6 -0.259253884142610 0.427301691185930 -1.566256735285823 + Velocity (bohr/fs) + 1 0.034632954170672 0.059648546484544 0.017312578917350 + 1 0.045625949197572 0.055002183107367 0.020639754437761 + 1 0.024026773536894 -0.014834173765502 0.043364394795999 + 1 0.029635442871670 0.049392155092070 -0.001842064106814 + 6 0.008168979865294 0.006797182286378 0.012608799814118 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4300000000E+02, Etot,Ep,Ek (eV) = -0.2193367313E+03 -0.2196188852E+03 0.2821538523E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4300000000E+02 0.43657E+03 0.30000E+03 0.44234E+03 0.10000E+03 0.19021E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.577753805350429 0.483387476647704 0.381529629944929 1 1 1 + 1 0.446194733236053 0.558424975824454 0.473869841992496 1 1 1 + 1 0.607740998497456 0.561749506336596 0.527493573495747 1 1 1 + 1 0.527507796004888 0.410461701274533 0.539379834398019 1 1 1 + 6 0.535082687250623 0.499063812729034 0.477261041414815 1 1 1 + Force (eV/Angstrom) + 1 -0.103712305583408 0.559001273458217 1.160918858652801 + 1 0.904559668550770 -0.085908059029488 0.167566678798049 + 1 -0.399250212709317 -0.363996387090546 -0.369854149716968 + 1 0.317970332398974 0.388719538011542 0.180947928335696 + 6 -0.718822732855217 -0.499272736731418 -1.142362716213376 + Velocity (bohr/fs) + 1 0.037367637230717 0.049482921930491 -0.005635616883892 + 1 0.029125107825479 0.057170102167250 0.017400606437183 + 1 0.033138257561678 -0.006944008917603 0.051690988542094 + 1 0.025419351702970 0.048883197274318 -0.008419318871264 + 6 0.008911355812011 0.006851809472168 0.014664685717798 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4400000000E+02, Etot,Ep,Ek (eV) = -0.2193372543E+03 -0.2196053522E+03 0.2680978717E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4400000000E+02 0.41482E+03 0.30000E+03 0.44172E+03 0.10000E+03 0.19436E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.579780852043274 0.485738463287085 0.380675792645246 1 1 1 + 1 0.447303047233934 0.561491402758705 0.474710445374146 1 1 1 + 1 0.609685679870660 0.561556253106533 0.530405954218758 1 1 1 + 1 0.528700750242999 0.412862448328370 0.538847701936650 1 1 1 + 6 0.535583127697877 0.499446448363077 0.478082946624122 1 1 1 + Force (eV/Angstrom) + 1 0.151321730595050 0.479089119278334 0.539309611903723 + 1 0.625966094118815 0.137528065912811 0.128172587235603 + 1 -0.081774745117685 -0.137567232620633 -0.092845250237199 + 1 0.469975271756453 1.152388720736981 -0.241125413940772 + 6 -1.163929047573389 -1.633035687281919 -0.334077828733515 + Velocity (bohr/fs) + 1 0.036937048590032 0.040094236160667 -0.021012804611141 + 1 0.015282743471789 0.056703241065891 0.014725884603693 + 1 0.037488738221243 -0.002407772716986 0.055875729391689 + 1 0.018293022692614 0.034945122825398 -0.007875062314497 + 6 0.010340394816870 0.008470265999459 0.015785327933631 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4500000000E+02, Etot,Ep,Ek (eV) = -0.2193355066E+03 -0.2195755199E+03 0.2400133336E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4500000000E+02 0.37137E+03 0.30000E+03 0.44015E+03 0.10000E+03 0.19807E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.581663054219080 0.487630867858793 0.379305730478433 1 1 1 + 1 0.447812189148410 0.564426188413094 0.475428362500342 1 1 1 + 1 0.611708635682147 0.561494678646536 0.533407206020476 1 1 1 + 1 0.529443846149528 0.414160133799186 0.538546373696132 1 1 1 + 6 0.536177067507907 0.499960267076079 0.478931688575901 1 1 1 + Force (eV/Angstrom) + 1 0.434446132855938 0.391062017373096 -0.168157364061482 + 1 0.236466535377841 0.433885328661007 0.081710255428135 + 1 0.229724525531092 0.081726575276818 0.186593938020922 + 1 0.572736314698854 1.603256946504674 -0.474279201794572 + 6 -1.470410991848454 -2.509725261446715 0.375973786561917 + Velocity (bohr/fs) + 1 0.031639253289658 0.032224424772913 -0.024369575709435 + 1 0.007482739721978 0.051535270295850 0.012827664494890 + 1 0.036150652436291 -0.001902739254920 0.055027848535558 + 1 0.008862541973130 0.010022542437666 -0.001404807717771 + 6 0.012339901447285 0.011614688458690 0.015753528225084 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4600000000E+02, Etot,Ep,Ek (eV) = -0.2193343297E+03 -0.2195563095E+03 0.2219797929E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4600000000E+02 0.34346E+03 0.30000E+03 0.43805E+03 0.10000E+03 0.20150E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.583129406403975 0.489148949530440 0.378096627825420 1 1 1 + 1 0.448094986300783 0.566945660875961 0.476068066917510 1 1 1 + 1 0.613511700154687 0.561354875856222 0.536229850898201 1 1 1 + 1 0.529638721291157 0.413923188538567 0.538699023490726 1 1 1 + 6 0.536889126623441 0.500675694051351 0.479750228248994 1 1 1 + Force (eV/Angstrom) + 1 0.636657321658915 0.320963725747935 -0.716373206602021 + 1 -0.109354061615043 0.692010190374039 0.037138174016948 + 1 0.455395670247775 0.235386803828638 0.400364460781808 + 1 0.601058874583371 1.461379317911793 -0.336903941950848 + 6 -1.580145657881063 -2.705312550162132 0.620175875245555 + Velocity (bohr/fs) + 1 0.021951991147772 0.025784729338910 -0.016369714001949 + 1 0.006333110477806 0.041352458363638 0.011752776829900 + 1 0.029954295859123 -0.004770772607950 0.049719285808384 + 1 -0.001753483632550 -0.017694607327650 0.005931685993848 + 6 0.014655323206175 0.015572986372450 0.014997434545505 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4700000000E+02, Etot,Ep,Ek (eV) = -0.2193349633E+03 -0.2195647653E+03 0.2298020259E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4700000000E+02 0.35557E+03 0.30000E+03 0.43630E+03 0.10000E+03 0.20506E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.583986352907926 0.490359806088682 0.377573234559430 1 1 1 + 1 0.448482456695912 0.568802744127337 0.476672222832437 1 1 1 + 1 0.614878861828210 0.560989761818253 0.538669268616593 1 1 1 + 1 0.529258265434003 0.412287417209277 0.539174156305891 1 1 1 + 6 0.537728120119049 0.501608440974154 0.480518948691900 1 1 1 + Force (eV/Angstrom) + 1 0.716359149264235 0.278224281410251 -1.002371696578532 + 1 -0.318472903725509 0.838520378364588 0.000435733147699 + 1 0.557655082233706 0.297136266677805 0.515338712970566 + 1 0.551060587731150 0.810166161945393 0.090716233211677 + 6 -1.501829853295006 -2.208390848246996 0.402278515926641 + Velocity (bohr/fs) + 1 0.009715054387952 0.020365559721680 -0.000825060157393 + 1 0.010202458435888 0.027510050542950 0.011412951309905 + 1 0.020792073329676 -0.009587011934649 0.041437493185173 + 1 -0.012173469865594 -0.038238894098307 0.008158254175114 + 6 0.016994592388269 0.019302566600510 0.014221375151557 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4800000000E+02, Etot,Ep,Ek (eV) = -0.2193357627E+03 -0.2195899974E+03 0.2542347063E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4800000000E+02 0.39337E+03 0.30000E+03 0.43540E+03 0.10000E+03 0.20899E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.584157603480479 0.491304347547891 0.378009307218875 1 1 1 + 1 0.449174768000199 0.569857199238303 0.477275961665447 1 1 1 + 1 0.615712238428416 0.560340230209375 0.540615406310379 1 1 1 + 1 0.528350336725627 0.409876158274958 0.539562455928391 1 1 1 + 6 0.538687756822740 0.502718589721837 0.481255353775913 1 1 1 + Force (eV/Angstrom) + 1 0.660962076663129 0.240292798271347 -1.014396480478709 + 1 -0.374436549025334 0.843358022198784 -0.027974037361719 + 1 0.514861014995953 0.266418960804947 0.502274571115860 + 1 0.435937645293761 -0.045558576211419 0.577915617949543 + 6 -1.240189862571601 -1.297013590878445 -0.031086368366983 + Velocity (bohr/fs) + 1 -0.002741699171103 0.015675993223927 0.017414972519393 + 1 0.016469262525722 0.012298824317922 0.011662012939517 + 1 0.011092034980007 -0.014683911955879 0.032234006257315 + 1 -0.021100068483672 -0.045154149657850 0.002111021303900 + 6 0.019075829631965 0.021963225176636 0.013939634317383 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4900000000E+02, Etot,Ep,Ek (eV) = -0.2193362315E+03 -0.2196182554E+03 0.2820239437E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4900000000E+02 0.43637E+03 0.30000E+03 0.43542E+03 0.10000E+03 0.21336E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.583696183963954 0.492018881762426 0.379416355875771 1 1 1 + 1 0.450225488376943 0.570104395636752 0.477906477128063 1 1 1 + 1 0.616052792254485 0.559435683504146 0.542080768920587 1 1 1 + 1 0.527025130356976 0.407508507816053 0.539397577178943 1 1 1 + 6 0.539747018982221 0.503932928621412 0.481994256053066 1 1 1 + Force (eV/Angstrom) + 1 0.485614645956341 0.225689884924324 -0.755508815133483 + 1 -0.269084769698617 0.709286704576818 -0.047352627146809 + 1 0.333842322183103 0.141987921371942 0.371891005312302 + 1 0.290223964309926 -0.755284149418880 0.906108325060421 + 6 -0.847244949687419 -0.315619003770272 -0.469279196059686 + Velocity (bohr/fs) + 1 -0.013111555818452 0.011461557739970 0.033422330625314 + 1 0.022289390994260 -0.001743588128881 0.012343281534341 + 1 0.003416201545532 -0.018377621010333 0.024327887517264 + 1 -0.027667611366625 -0.037911176642589 -0.011310771801310 + 6 0.020660226363295 0.023187239357483 0.014319419860909 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5000000000E+02, Etot,Ep,Ek (eV) = -0.2193366626E+03 -0.2196413035E+03 0.3046408427E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5000000000E+02 0.47136E+03 0.30000E+03 0.43614E+03 0.10000E+03 0.21807E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.582769936173368 0.492517386578845 0.381546574357754 1 1 1 + 1 0.451533775550974 0.569672665817783 0.478582318324019 1 1 1 + 1 0.616073793629406 0.558395226564375 0.543190159041955 1 1 1 + 1 0.525422122843848 0.405863812133169 0.538365375393923 1 1 1 + 6 0.540874341014488 0.505172621451103 0.482770855907995 1 1 1 + Force (eV/Angstrom) + 1 0.208800014170788 0.225633406886593 -0.260624770264303 + 1 -0.034284341463288 0.455809097699976 -0.058766829366265 + 1 0.035493509154316 -0.054916746748067 0.136184206539514 + 1 0.139047734074134 -1.197894479298589 1.020491311657548 + 6 -0.357511255516778 0.571299253574720 -0.832337178936166 + Velocity (bohr/fs) + 1 -0.019391973288367 0.007379704563152 0.042612434878486 + 1 0.025033118589563 -0.012280934833808 0.013303045961636 + 1 0.000075858461513 -0.019165109175018 0.019732759246268 + 1 -0.031550025763489 -0.020246259863017 -0.028735303152303 + 6 0.021574655777984 0.022993173919043 0.015307367708611 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5100000000E+02, Etot,Ep,Ek (eV) = -0.2193363610E+03 -0.2196529626E+03 0.3166016152E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5100000000E+02 0.48987E+03 0.30000E+03 0.43719E+03 0.10000E+03 0.22297E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.581643825897129 0.492799916057685 0.383926261761542 1 1 1 + 1 0.452874879550862 0.568804637468797 0.479314410879141 1 1 1 + 1 0.616060820768299 0.557407335701062 0.544169194219939 1 1 1 + 1 0.523686019430957 0.405365735951891 0.536356363664965 1 1 1 + 6 0.542030382215373 0.506366421349198 0.483614318082415 1 1 1 + Force (eV/Angstrom) + 1 -0.115798711282316 0.229232917754255 0.363440627531412 + 1 0.264424487776400 0.134316815663933 -0.062491733759207 + 1 -0.312486087636725 -0.274458953110465 -0.150576967458827 + 1 0.005115629130242 -1.343815481993876 0.933334052419026 + 6 0.152749071172664 1.251870992458569 -1.084053808760087 + Velocity (bohr/fs) + 1 -0.020233094654207 0.003265807527587 0.041682548827338 + 1 0.022951687596777 -0.017618145161512 0.014399731331283 + 1 0.002581031708603 -0.016186173074824 0.019862930097069 + 1 -0.032853866475355 0.002741445554138 -0.046406069128732 + 6 0.021730073582492 0.021609358260940 0.016761939415006 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5200000000E+02, Etot,Ep,Ek (eV) = -0.2193353369E+03 -0.2196580533E+03 0.3227164090E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5200000000E+02 0.49933E+03 0.30000E+03 0.43839E+03 0.10000E+03 0.22796E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.580628557654902 0.492863024762451 0.385958065342168 1 1 1 + 1 0.453962877555500 0.567808041635033 0.480106320256076 1 1 1 + 1 0.616346958261448 0.556682155780544 0.545292361030855 1 1 1 + 1 0.521945019359617 0.406153954235478 0.533453968549982 1 1 1 + 6 0.543174152959696 0.507459657436882 0.484544863177005 1 1 1 + Force (eV/Angstrom) + 1 -0.401865324856651 0.206315249264147 0.913338917480592 + 1 0.525045465464785 -0.186506434426353 -0.059691480787009 + 1 -0.592283172359041 -0.438374826669651 -0.389134789859079 + 1 -0.089974171109774 -1.181100626228833 0.667924915189184 + 6 0.557318463474563 1.593340301023350 -1.135996360101176 + Velocity (bohr/fs) + 1 -0.015551243243526 -0.000673372438214 0.030135113238558 + 1 0.015811572085102 -0.017146132382629 0.015504779423191 + 1 0.010763935948670 -0.009739169604510 0.024744185266361 + 1 -0.032086389778619 0.025577264189141 -0.060888157960472 + 6 0.021191120857209 0.019449796943450 0.018446993343529 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5300000000E+02, Etot,Ep,Ek (eV) = -0.2193356845E+03 -0.2196696923E+03 0.3340078154E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5300000000E+02 0.51680E+03 0.30000E+03 0.43987E+03 0.10000E+03 0.23313E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.579997953192717 0.492728649387966 0.387115624794903 1 1 1 + 1 0.454548304273322 0.566989968967194 0.480955366064585 1 1 1 + 1 0.617200026688528 0.556376586379950 0.546788006007850 1 1 1 + 1 0.520290142182253 0.408072717015927 0.529912238546494 1 1 1 + 6 0.544273153860610 0.508424899208125 0.485566663778970 1 1 1 + Force (eV/Angstrom) + 1 -0.550023258031551 0.115862776762951 1.124718855660438 + 1 0.624280797824504 -0.421321908064898 -0.052270649495924 + 1 -0.674963890887163 -0.464547953862069 -0.469157534402275 + 1 -0.124103004989614 -0.711331369841888 0.260053782524968 + 6 0.728092949273953 1.474914106171886 -0.868624861134765 + Velocity (bohr/fs) + 1 -0.006942182938998 -0.003587211415509 0.011702533429851 + 1 0.005416848072115 -0.011648817939135 0.016517386096658 + 1 0.022225157970181 -0.001572965273805 0.032506743312871 + 1 -0.030150235325258 0.042692776938499 -0.069280972743163 + 6 0.020215472837538 0.017120942300852 0.019968533221962 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5400000000E+02, Etot,Ep,Ek (eV) = -0.2193376734E+03 -0.2196813655E+03 0.3436920798E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5400000000E+02 0.53178E+03 0.30000E+03 0.44157E+03 0.10000E+03 0.23845E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.579893828654177 0.492483370656263 0.387196608141804 1 1 1 + 1 0.454536172066185 0.566575183838106 0.481854445116514 1 1 1 + 1 0.618699167681720 0.556515680305329 0.548732726581709 1 1 1 + 1 0.518754055873524 0.410672363158692 0.526121586168236 1 1 1 + 6 0.545313666465404 0.509271659935043 0.486658241719319 1 1 1 + Force (eV/Angstrom) + 1 -0.531216668257219 -0.057834826567158 0.892355700034408 + 1 0.495728974167426 -0.525266661530661 -0.044115190783517 + 1 -0.514138454175067 -0.329553233103121 -0.350198194602842 + 1 -0.080282146190747 0.025298901306116 -0.232757630224328 + 6 0.635139100839160 0.883441057722944 -0.269828563708541 + Velocity (bohr/fs) + 1 0.002836755369980 -0.004112027167651 -0.006540270193256 + 1 -0.004712732051100 -0.003087691956828 0.017389117858531 + 1 0.032979624386655 0.005609035991235 0.039917151430661 + 1 -0.028301737377606 0.048897384282952 -0.069527844305090 + 6 0.019180757697424 0.015330912647688 0.020832637755670 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5500000000E+02, Etot,Ep,Ek (eV) = -0.2193379780E+03 -0.2196650204E+03 0.3270424388E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5500000000E+02 0.50602E+03 0.30000E+03 0.44274E+03 0.10000E+03 0.24351E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.580298182451525 0.492293451174610 0.386423432407324 1 1 1 + 1 0.454049530193035 0.566663181723769 0.482795751041463 1 1 1 + 1 0.620690439816903 0.556970221184028 0.551012655378244 1 1 1 + 1 0.517294815293734 0.413247793300709 0.522553728403841 1 1 1 + 6 0.546303157831983 0.510047453126510 0.487771495206659 1 1 1 + Force (eV/Angstrom) + 1 -0.402208695028318 -0.278302017868227 0.355177694611269 + 1 0.175724276623261 -0.509315197989496 -0.038618601773199 + 1 -0.182803717599108 -0.086621627924626 -0.093597471048510 + 1 0.017696540076518 0.845129853987428 -0.699651123796680 + 6 0.395099344243229 0.030014923344752 0.473735126651575 + Velocity (bohr/fs) + 1 0.011278830825827 -0.001071941997664 -0.017823198068943 + 1 -0.010785482193968 0.006269261975276 0.018137377919790 + 1 0.039282901149749 0.009373000115005 0.043930923333343 + 1 -0.027735701323683 0.041025062059714 -0.061094963255628 + 6 0.018398790080858 0.014637584807164 0.020677869381623 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5600000000E+02, Etot,Ep,Ek (eV) = -0.2193355335E+03 -0.2196173271E+03 0.2817936718E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5600000000E+02 0.43601E+03 0.30000E+03 0.44262E+03 0.10000E+03 0.24787E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.581087528701384 0.492369921200998 0.385310282093936 1 1 1 + 1 0.453394685789558 0.567238693951114 0.483774022527806 1 1 1 + 1 0.622856690893210 0.557507675916622 0.553382175276048 1 1 1 + 1 0.515818635661036 0.415014268740356 0.519655573719916 1 1 1 + 6 0.547260910548343 0.510820835194884 0.488846693167712 1 1 1 + Force (eV/Angstrom) + 1 -0.245599956083629 -0.484360384022821 -0.242088903094942 + 1 -0.227997671935206 -0.421840960490417 -0.039250125492466 + 1 0.187785799099056 0.174021182990377 0.190591959786228 + 1 0.074772192317983 1.374267606664856 -0.988948370576970 + 6 0.213604953961260 -0.643253027973634 1.077889166758723 + Velocity (bohr/fs) + 1 0.017137734739031 0.005825720951454 -0.018845994479607 + 1 -0.010312711724132 0.014690814313852 0.018841637410783 + 1 0.039237842262767 0.008582542015521 0.043053686839744 + 1 -0.028572006021289 0.020952411833677 -0.045822950187512 + 6 0.017936773688893 0.015103042431419 0.019500161486605 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5700000000E+02, Etot,Ep,Ek (eV) = -0.2193340596E+03 -0.2195720987E+03 0.2380390467E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5700000000E+02 0.36831E+03 0.30000E+03 0.44132E+03 0.10000E+03 0.25155E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.582111962184806 0.492910018927257 0.384428858249120 1 1 1 + 1 0.452958079788111 0.568217990551984 0.484789864067362 1 1 1 + 1 0.624843194201167 0.557878558312874 0.555569261360427 1 1 1 + 1 0.514270884403816 0.415465301070900 0.517704036210861 1 1 1 + 6 0.548201504205804 0.511645890299808 0.489835303419278 1 1 1 + Force (eV/Angstrom) + 1 -0.119829050484271 -0.625411249452280 -0.707028935599821 + 1 -0.585760035261153 -0.318272825090632 -0.044811524028411 + 1 0.475165343076737 0.372984601473998 0.402614595060705 + 1 -0.022347994744065 1.313011150926699 -1.032564612486002 + 6 0.254830449915581 -0.739611989620078 1.384206286818132 + Velocity (bohr/fs) + 1 0.020442743761223 0.015862705414335 -0.010261993309392 + 1 -0.002952933173925 0.021384543314097 0.019601906861465 + 1 0.033241986797593 0.003635318285732 0.037688614608051 + 1 -0.029046140375292 -0.003351845297960 -0.027540004588174 + 6 0.017581223652848 0.016152659310892 0.017631391278328 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5800000000E+02, Etot,Ep,Ek (eV) = -0.2193344742E+03 -0.2195524743E+03 0.2180000295E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5800000000E+02 0.33730E+03 0.30000E+03 0.43952E+03 0.10000E+03 0.25492E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.583251095525785 0.494048757641965 0.384224199494860 1 1 1 + 1 0.453082160801504 0.569501936547595 0.485848599007159 1 1 1 + 1 0.626374871263346 0.557892421434691 0.557370966466509 1 1 1 + 1 0.512744524552131 0.414659524711282 0.516740865157955 1 1 1 + 6 0.549121627126898 0.512530359034692 0.490712719259092 1 1 1 + Force (eV/Angstrom) + 1 -0.045905953683437 -0.682537356552846 -0.960443179419696 + 1 -0.818532539042580 -0.232542578583148 -0.053690708285657 + 1 0.619419980484788 0.472825701267460 0.495045911968330 + 1 -0.277929570972804 0.719217145079114 -0.887938138899709 + 6 0.522485910963003 -0.271231635386936 1.412150163836850 + Velocity (bohr/fs) + 1 0.021941682472224 0.027692039883455 0.004818939745573 + 1 0.009747754358959 0.026366221960249 0.020492779673018 + 1 0.023342350192644 -0.004014349998343 0.029570003273773 + 1 -0.026330373301472 -0.021731702213355 -0.010170614620783 + 6 0.016991227982491 0.016919905945825 0.015508911575473 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5900000000E+02, Etot,Ep,Ek (eV) = -0.2193348904E+03 -0.2195547122E+03 0.2198218241E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5900000000E+02 0.34012E+03 0.30000E+03 0.43784E+03 0.10000E+03 0.25833E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.584434169850417 0.495840818211915 0.384938872867710 1 1 1 + 1 0.453989737680505 0.571008471310551 0.486958726464610 1 1 1 + 1 0.627313642154252 0.557453697805919 0.558698815730810 1 1 1 + 1 0.511484197703901 0.413165316758825 0.516627624715696 1 1 1 + 6 0.549999778331731 0.513436616026450 0.491476695932886 1 1 1 + Force (eV/Angstrom) + 1 -0.030482495926274 -0.655238594788018 -0.974934070578394 + 1 -0.886991410541815 -0.186540385984402 -0.062871257406198 + 1 0.602771721847362 0.467259436475420 0.453170926167052 + 1 -0.575329718964006 -0.053971566183631 -0.670600869786493 + 6 0.886314796916014 0.436672815107599 1.262127788188291 + Velocity (bohr/fs) + 1 0.022632554052240 0.039791138502851 0.022322857490538 + 1 0.025172835399682 0.030156487522229 0.021546988127552 + 1 0.012288617373256 -0.012516657713457 0.020994150922957 + 1 -0.018613334968921 -0.027748308998001 0.003925106825973 + 6 0.015921925495270 0.016794333418799 0.013479091424457 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6000000000E+02, Etot,Ep,Ek (eV) = -0.2193350737E+03 -0.2195710865E+03 0.2360128087E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6000000000E+02 0.36518E+03 0.30000E+03 0.43663E+03 0.10000E+03 0.26198E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.585646421890525 0.498260070378430 0.386586748987065 1 1 1 + 1 0.455746338965796 0.572693561737718 0.488129034022294 1 1 1 + 1 0.627675442516260 0.556567715431547 0.559592891711668 1 1 1 + 1 0.510774574016107 0.411722770160008 0.517156280574305 1 1 1 + 6 0.550806731151315 0.514307794737416 0.492139284859564 1 1 1 + Force (eV/Angstrom) + 1 -0.077439558642634 -0.554674389673469 -0.747482637768201 + 1 -0.782909317470439 -0.194264159631341 -0.070330621989888 + 1 0.436504490524852 0.369867560100767 0.285060785956072 + 1 -0.798657038384568 -0.705122615246891 -0.455249328966140 + 6 1.215444831680198 1.090483108908978 0.995679644753905 + Velocity (bohr/fs) + 1 0.023608621517146 0.050733820276443 0.037900719835195 + 1 0.040275733289699 0.033600555826418 0.022751691107515 + 1 0.002889206826460 -0.020087792534936 0.014317443750884 + 1 -0.006186738974097 -0.020882917709323 0.014107508872984 + 6 0.014326655997017 0.015635197411277 0.011765379122775 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6100000000E+02, Etot,Ep,Ek (eV) = -0.2193355029E+03 -0.2195960461E+03 0.2605432167E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6100000000E+02 0.40313E+03 0.30000E+03 0.43608E+03 0.10000E+03 0.26601E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.586932798746859 0.501210254512019 0.388950112308664 1 1 1 + 1 0.458252337720491 0.574564600992388 0.489366661752270 1 1 1 + 1 0.627619422636147 0.555327697401487 0.560214108720414 1 1 1 + 1 0.510829421449210 0.410955163930011 0.518120699154677 1 1 1 + 6 0.551516046303477 0.515091374057325 0.492721890034219 1 1 1 + Force (eV/Angstrom) + 1 -0.185504908445869 -0.401125596102364 -0.298025326393637 + 1 -0.523651915762535 -0.261526606389618 -0.074547198624051 + 1 0.159662360509326 0.208532383355379 0.023159226608189 + 1 -0.893301077063702 -1.099567807485942 -0.268751941892420 + 6 1.434783412059315 1.557470329695908 0.625855347468585 + Velocity (bohr/fs) + 1 0.025986740988900 0.059378256048164 0.047356491523331 + 1 0.052092520097176 0.037722813684596 0.024061993507266 + 1 -0.002502638883614 -0.025318950973922 0.011529843686203 + 1 0.009115650097987 -0.004560956337362 0.020655513243899 + 6 0.012315089962954 0.013625357991047 0.010534607878410 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6200000000E+02, Etot,Ep,Ek (eV) = -0.2193355380E+03 -0.2196229432E+03 0.2874052140E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6200000000E+02 0.44469E+03 0.30000E+03 0.43622E+03 0.10000E+03 0.27046E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.588396740112707 0.504544394360433 0.391598744205352 1 1 1 + 1 0.461259573862155 0.576685972402566 0.490675645743761 1 1 1 + 1 0.627410574623511 0.553888073060853 0.560813157815934 1 1 1 + 1 0.511739332874566 0.411240059329489 0.519342365950977 1 1 1 + 6 0.552110104142464 0.515749840524632 0.493254219742083 1 1 1 + Force (eV/Angstrom) + 1 -0.334231786402868 -0.228958639640983 0.275795455932896 + 1 -0.170345631715119 -0.370857815708633 -0.077790179298081 + 1 -0.149506001377895 0.029130386566076 -0.262423770936620 + 1 -0.849291015280174 -1.208693334830602 -0.118831934746815 + 6 1.495038113632621 1.781692063295487 0.188488926971381 + Velocity (bohr/fs) + 1 0.030687337916802 0.065076856997856 0.047557542674483 + 1 0.058369165121431 0.043442217954547 0.025439761553591 + 1 -0.002594494915726 -0.027468417996824 0.013693797459668 + 1 0.024875982429807 0.016315393825918 0.024160895099542 + 6 0.010091308112893 0.011090879812487 0.009916507423717 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6300000000E+02, Etot,Ep,Ek (eV) = -0.2193350950E+03 -0.2196508460E+03 0.3157509592E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6300000000E+02 0.48855E+03 0.30000E+03 0.43705E+03 0.10000E+03 0.27534E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.590180606723199 0.508097692445078 0.393983385864425 1 1 1 + 1 0.464429864118110 0.579162327336889 0.492059090164078 1 1 1 + 1 0.627344833119627 0.552420565238072 0.561663397829052 1 1 1 + 1 0.513462182048186 0.412681910849167 0.520677778169891 1 1 1 + 6 0.552584064359315 0.516265182225935 0.493771407981833 1 1 1 + Force (eV/Angstrom) + 1 -0.463794447289543 -0.074896301814554 0.780571150825237 + 1 0.177994944180699 -0.473615849678730 -0.082213473271925 + 1 -0.386057907922088 -0.116857777313436 -0.472789610086661 + 1 -0.667550582198370 -1.020261739740339 -0.014900546046082 + 6 1.331370115781760 1.685606398382683 -0.205418811929508 + Velocity (bohr/fs) + 1 0.037904838046500 0.067824978534183 0.038003563369807 + 1 0.058299983293339 0.051079797437691 0.026886864837192 + 1 0.002249246331914 -0.026674994889456 0.020343206274638 + 1 0.038594584606427 0.036474484919166 0.025370396938851 + 6 0.007946018624671 0.008459144288596 0.009929357479792 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6400000000E+02, Etot,Ep,Ek (eV) = -0.2193357488E+03 -0.2196826471E+03 0.3468983386E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6400000000E+02 0.53675E+03 0.30000E+03 0.43861E+03 0.10000E+03 0.28071E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.592408415406376 0.511722680951328 0.395620868137263 1 1 1 + 1 0.467429778370410 0.582092025348500 0.493521228971402 1 1 1 + 1 0.627648624603517 0.551064913182805 0.562966190046433 1 1 1 + 1 0.515824007800365 0.415100352567519 0.522027453128116 1 1 1 + 6 0.552951074536812 0.516645117800491 0.494305097681064 1 1 1 + Force (eV/Angstrom) + 1 -0.484810144388275 0.037986460192079 0.970235990765576 + 1 0.403263167426357 -0.493751881840387 -0.088568514482440 + 1 -0.461896736693698 -0.192460326491066 -0.520678318410882 + 1 -0.352673461504310 -0.518498729916859 0.024760288326326 + 6 0.889028223941169 1.166199283164060 -0.383721164097192 + Velocity (bohr/fs) + 1 0.046484197313661 0.068158798119869 0.022168932579489 + 1 0.053042975041240 0.059828854088874 0.028431449421917 + 1 0.009918308449302 -0.023877463479997 0.029328318041710 + 1 0.047821683737836 0.050391325519679 0.025281223565618 + 6 0.006260700428841 0.006294577724076 0.010376524235290 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6500000000E+02, Etot,Ep,Ek (eV) = -0.2193378005E+03 -0.2197049670E+03 0.3671664720E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6500000000E+02 0.56811E+03 0.30000E+03 0.44060E+03 0.10000E+03 0.28639E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.595100282298134 0.515311308979416 0.396329644645614 1 1 1 + 1 0.470043690833703 0.585494340561756 0.495068145184157 1 1 1 + 1 0.628394541679580 0.549893483333628 0.564767373336042 1 1 1 + 1 0.518523411090172 0.418015099065261 0.523353427643647 1 1 1 + 6 0.553246668357270 0.516931371642409 0.494869612012089 1 1 1 + Force (eV/Angstrom) + 1 -0.339990511810023 0.129494806379460 0.745074255139897 + 1 0.433438738137401 -0.361810836024121 -0.093827180142417 + 1 -0.356885859554183 -0.196054264310567 -0.382846985050088 + 1 0.067251146606312 0.259103123455742 -0.009777634263362 + 6 0.190451071751737 0.165381167268443 -0.260082068179901 + Velocity (bohr/fs) + 1 0.053943850382386 0.066644065881545 0.006655342424673 + 1 0.045475684823244 0.067566725059081 0.030081070567227 + 1 0.017323533046080 -0.020363664069511 0.037499971703698 + 1 0.050403097114767 0.052737348424983 0.025145717609702 + 6 0.005441358211499 0.005283886659244 0.010865181285009 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6600000000E+02, Etot,Ep,Ek (eV) = -0.2193377036E+03 -0.2196909864E+03 0.3532828939E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6600000000E+02 0.54662E+03 0.30000E+03 0.44221E+03 0.10000E+03 0.29186E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.598117586662006 0.518775985129508 0.396325239245331 1 1 1 + 1 0.472242717580024 0.589242979568674 0.496704872374749 1 1 1 + 1 0.629482068382772 0.548909715792540 0.566935016131706 1 1 1 + 1 0.521158441868430 0.420681833155052 0.524688761269116 1 1 1 + 6 0.553526963088935 0.517204340281258 0.495455018946229 1 1 1 + Force (eV/Angstrom) + 1 -0.066136983339638 0.229596145071474 0.241417845550171 + 1 0.297437040415924 -0.079582205481060 -0.092221765767956 + 1 -0.139615624294787 -0.157400883970623 -0.126136756455767 + 1 0.497981677835156 1.111806187712335 -0.088710023407945 + 6 -0.593110767884403 -1.107924212592237 0.062414815184802 + Velocity (bohr/fs) + 1 0.057616944229632 0.063396379428083 -0.002266678636881 + 1 0.038865506105065 0.071558767174753 0.031763732407835 + 1 0.021813986332928 -0.017166948885402 0.042103316888649 + 1 0.045291024589481 0.040338585435227 0.026036458605430 + 6 0.005746983423191 0.005999292051249 0.011015213922051 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6700000000E+02, Etot,Ep,Ek (eV) = -0.2193351135E+03 -0.2196451717E+03 0.3100581305E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6700000000E+02 0.47974E+03 0.30000E+03 0.44277E+03 0.10000E+03 0.29665E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.601198197065087 0.522020892825882 0.396089749709904 1 1 1 + 1 0.474157038856094 0.593067794324260 0.498429873847366 1 1 1 + 1 0.630703234567831 0.548076611708250 0.569223396494261 1 1 1 + 1 0.523316806702302 0.422284351089858 0.526109007751756 1 1 1 + 6 0.553854902888800 0.517566309369144 0.496035412047730 1 1 1 + Force (eV/Angstrom) + 1 0.239040052229525 0.343585956676039 -0.296305893297672 + 1 0.094213115619766 0.278941163943899 -0.079662507812769 + 1 0.097132069927091 -0.109319369609040 0.152802511034754 + 1 0.787450069574884 1.623723797768957 -0.102440907423773 + 6 -1.219755316998496 -2.141296261555932 0.320908547522319 + Velocity (bohr/fs) + 1 0.056053176186113 0.058212412135978 -0.001770260756101 + 1 0.035323348049804 0.069755727064274 0.033318286273968 + 1 0.022198215630429 -0.014754680486784 0.041862146762898 + 1 0.033665336846457 0.015597935076339 0.027765263762231 + 6 0.007122978056585 0.008465502860985 0.010724265299680 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6800000000E+02, Etot,Ep,Ek (eV) = -0.2193341276E+03 -0.2196047570E+03 0.2706294207E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6800000000E+02 0.41874E+03 0.30000E+03 0.44241E+03 0.10000E+03 0.30084E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.604049999346679 0.524936921505606 0.396137882915517 1 1 1 + 1 0.475981179738528 0.596625607783900 0.500231127933702 1 1 1 + 1 0.631831426348604 0.547348147659675 0.571365514943036 1 1 1 + 1 0.524721427678164 0.422332647510234 0.527627310235359 1 1 1 + 6 0.554280826620865 0.518100290519437 0.496590026305783 1 1 1 + Force (eV/Angstrom) + 1 0.490618640958307 0.454444567710172 -0.689120783401483 + 1 -0.075239484271782 0.613565581577525 -0.055561824835263 + 1 0.281232493245879 -0.071406138966749 0.374560097488796 + 1 0.821255754354295 1.437749482346643 0.056029710833801 + 6 -1.526788715548152 -2.453727365575335 0.307224993760770 + Velocity (bohr/fs) + 1 0.049454005018078 0.050994873200434 0.007142124409454 + 1 0.035151746940801 0.061683727323423 0.034541280703499 + 1 0.018776214988748 -0.013120164819862 0.037092579629991 + 1 0.019115897238272 -0.012090608060976 0.028185015398537 + 6 0.009207649329702 0.011953199996462 0.010247501798467 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6900000000E+02, Etot,Ep,Ek (eV) = -0.2193351451E+03 -0.2195851419E+03 0.2499967790E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6900000000E+02 0.38681E+03 0.30000E+03 0.44161E+03 0.10000E+03 0.30471E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.606432183551473 0.527417957777617 0.396845639604555 1 1 1 + 1 0.477877339535356 0.599596118878007 0.502085565562496 1 1 1 + 1 0.632690423582768 0.546688033263669 0.573149106059291 1 1 1 + 1 0.525339946138303 0.421004736240056 0.529091981318014 1 1 1 + 6 0.554829398526624 0.518831381575686 0.497119960931340 1 1 1 + Force (eV/Angstrom) + 1 0.625455915823644 0.530919510591601 -0.839668429620306 + 1 -0.138759469236274 0.827567960965651 -0.024847291483727 + 1 0.369401240337058 -0.051104375398253 0.489916110786862 + 1 0.662223569743221 0.680264020392694 0.367014205506631 + 6 -1.516539889753021 -1.994238451432242 0.002802834231027 + Velocity (bohr/fs) + 1 0.039360015725201 0.042083054186619 0.020968783079824 + 1 0.037087193934258 0.048649843108751 0.035268515953368 + 1 0.012891760495575 -0.012012156566514 0.029274093367351 + 1 0.005699029769470 -0.031246322604334 0.024358926239880 + 6 0.011517584886149 0.015329277879301 0.010012185670554 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7000000000E+02, Etot,Ep,Ek (eV) = -0.2193355997E+03 -0.2195733119E+03 0.2377122018E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7000000000E+02 0.36780E+03 0.30000E+03 0.44055E+03 0.10000E+03 0.30839E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.608215684013356 0.529390800151796 0.398357123343782 1 1 1 + 1 0.479906319306070 0.601774485439065 0.503963786913036 1 1 1 + 1 0.633195831520539 0.546076835758475 0.574463751557642 1 1 1 + 1 0.525324587013551 0.419025679142342 0.530205347963866 1 1 1 + 6 0.555499795309606 0.519722671421388 0.497649670402954 1 1 1 + Force (eV/Angstrom) + 1 0.638460130877495 0.567838401342176 -0.750737976964258 + 1 -0.089142445616514 0.897277126566525 0.008288284072576 + 1 0.353508550775971 -0.047919046485490 0.486321215428891 + 1 0.421599941895429 -0.242565742931470 0.681897095071901 + 6 -1.321899873947048 -1.178248014286458 -0.429477210787347 + Velocity (bohr/fs) + 1 0.027928920047074 0.032145679903576 0.035352719297917 + 1 0.039148381938564 0.033050018043638 0.035418278746985 + 1 0.006353627673830 -0.011116570017959 0.020444818424876 + 1 -0.004103274973856 -0.035204948575473 0.014872374133768 + 6 0.013672006503185 0.017737246337503 0.010336038412488 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7100000000E+02, Etot,Ep,Ek (eV) = -0.2193351014E+03 -0.2195626637E+03 0.2275623699E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7100000000E+02 0.35210E+03 0.30000E+03 0.43931E+03 0.10000E+03 0.31191E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.609388053152980 0.530820110022911 0.400587210282089 1 1 1 + 1 0.482020625846655 0.603093982150193 0.505834074753308 1 1 1 + 1 0.633362862576783 0.545511506160804 0.575312892456638 1 1 1 + 1 0.524905674217247 0.417278804942266 0.530666005610044 1 1 1 + 6 0.556276381379748 0.520708610884055 0.498213880126639 1 1 1 + Force (eV/Angstrom) + 1 0.524443104617808 0.554398551620704 -0.434643225754570 + 1 0.065295026597912 0.811640377732175 0.038329197443466 + 1 0.235594569981916 -0.060081500012043 0.365177054778262 + 1 0.204987730355089 -0.980675205147328 0.892869117358314 + 6 -1.027777963515699 -0.323856713642668 -0.862683996287253 + Velocity (bohr/fs) + 1 0.017411403330639 0.021995956734596 0.046073530999531 + 1 0.039364062504682 0.017594245052505 0.034996661430808 + 1 0.001025667675820 -0.010139792657212 0.012743707087693 + 1 -0.009770252342269 -0.024141726179186 0.000629890788490 + 6 0.015455449925462 0.018877368082657 0.011316809635051 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7200000000E+02, Etot,Ep,Ek (eV) = -0.2193348026E+03 -0.2195585097E+03 0.2237071376E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7200000000E+02 0.34614E+03 0.30000E+03 0.43801E+03 0.10000E+03 0.31537E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.610058427583028 0.531718751957962 0.403233335867792 1 1 1 + 1 0.484072432265443 0.603636580143210 0.507667674048780 1 1 1 + 1 0.633304383512492 0.545003686319452 0.575812487431695 1 1 1 + 1 0.524290548037146 0.416470628878290 0.530272012733962 1 1 1 + 6 0.557135529685847 0.521720566018742 0.498847389954225 1 1 1 + Force (eV/Angstrom) + 1 0.297842583980080 0.490085639355601 0.065623724720349 + 1 0.297808514581375 0.588110780920329 0.061562705186445 + 1 0.028653586014249 -0.085687349554034 0.141191574292529 + 1 0.053212670852500 -1.399729128588987 0.963136863711727 + 6 -0.676128194249479 0.406145559220767 -1.232998971049718 + Velocity (bohr/fs) + 1 0.009974496104364 0.012549444244701 0.049411013132483 + 1 0.036080085431109 0.004934630941356 0.034093220178193 + 1 -0.001364242604886 -0.008821431623162 0.008164013474009 + 1 -0.012105465585299 -0.002612899353553 -0.016156178194622 + 6 0.016748742214640 0.018814909520026 0.012907466849280 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7300000000E+02, Etot,Ep,Ek (eV) = -0.2193345448E+03 -0.2195662012E+03 0.2316563819E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7300000000E+02 0.35843E+03 0.30000E+03 0.43692E+03 0.10000E+03 0.31895E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.610443708358249 0.532148286003085 0.405816646703254 1 1 1 + 1 0.485839177640489 0.603616240997639 0.509442345784639 1 1 1 + 1 0.633218477357517 0.544577886044712 0.576176934432248 1 1 1 + 1 0.523624486914789 0.417002267583931 0.528956109347620 1 1 1 + 6 0.558048991917222 0.522699895151818 0.499579947587463 1 1 1 + Force (eV/Angstrom) + 1 0.022495910794459 0.385480023317238 0.623665434223233 + 1 0.546357646796360 0.287826401028962 0.080100281558914 + 1 -0.216377529962459 -0.112374197060871 -0.129948451681398 + 1 -0.021812616596207 -1.481956137423289 0.900022847484327 + 6 -0.327385896492521 0.923571731978079 -1.475371120612794 + Velocity (bohr/fs) + 1 0.007077294195494 0.004630662859958 0.043176951664283 + 1 0.028445287072364 -0.002987510533962 0.032811993343735 + 1 0.000333568234646 -0.007030125550720 0.008062328547527 + 1 -0.012389453612383 0.023449606994088 -0.033006946865453 + 6 0.017510425614705 0.017805632623140 0.014963163484817 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7400000000E+02, Etot,Ep,Ek (eV) = -0.2193343544E+03 -0.2195912440E+03 0.2568895714E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7400000000E+02 0.39748E+03 0.30000E+03 0.43639E+03 0.10000E+03 0.32293E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.610807456143320 0.532208840209120 0.407802987637180 1 1 1 + 1 0.487082951799376 0.603320395644969 0.511140345871612 1 1 1 + 1 0.633339686854088 0.544259649873534 0.576665767538151 1 1 1 + 1 0.522979304736281 0.418952428402378 0.526778707918963 1 1 1 + 6 0.558988753322734 0.523605033019888 0.500431022977364 1 1 1 + Force (eV/Angstrom) + 1 -0.195861536542713 0.258729420231950 1.043117028422260 + 1 0.732036916952128 -0.005476415496136 0.102151344453540 + 1 -0.430696757871988 -0.124738505476306 -0.373301637765819 + 1 -0.008087122959980 -1.223871497493139 0.719764426918066 + 6 -0.095497256229281 1.100905960252225 -1.490228468425777 + Velocity (bohr/fs) + 1 0.008645245690689 -0.001195689139594 0.028102255955772 + 1 0.016883244948801 -0.005541137183269 0.031163675182192 + 1 0.006185830427532 -0.004885633441236 0.012613817499275 + 1 -0.012119034715092 0.047921623679039 -0.047656609206740 + 6 0.017831400756526 0.016269021362571 0.017214101462718 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7500000000E+02, Etot,Ep,Ek (eV) = -0.2193356363E+03 -0.2196340565E+03 0.2984202440E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7500000000E+02 0.46174E+03 0.30000E+03 0.43673E+03 0.10000E+03 0.32755E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.611358681758280 0.532021739714341 0.408790861387296 1 1 1 + 1 0.487626023334302 0.603029792293923 0.512740567126067 1 1 1 + 1 0.633873157455781 0.544060812869354 0.577511923384281 1 1 1 + 1 0.522341863517480 0.422074073813781 0.523912351041618 1 1 1 + 6 0.559936186100158 0.524421734220814 0.501401809626709 1 1 1 + Force (eV/Angstrom) + 1 -0.259419039342273 0.129873374442730 1.143082000129525 + 1 0.785441800927497 -0.215289810179253 0.134358037457672 + 1 -0.542854313331051 -0.105656691760643 -0.514634137700557 + 1 0.119279753249223 -0.616627084508177 0.452548846730804 + 6 -0.096624528953282 0.817551677130550 -1.211358647085927 + Velocity (bohr/fs) + 1 0.012762889292823 -0.004710286282583 0.008329858626037 + 1 0.003158880534822 -0.003544485700933 0.029024639618511 + 1 0.014990810371818 -0.002801895719676 0.020644476522775 + 1 -0.013124681885136 0.064567440813196 -0.058259232087266 + 6 0.017977224293948 0.014812881035691 0.019264649709821 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7600000000E+02, Etot,Ep,Ek (eV) = -0.2193376706E+03 -0.2196753701E+03 0.3376995029E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7600000000E+02 0.52251E+03 0.30000E+03 0.43786E+03 0.10000E+03 0.33277E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.612158222174533 0.531710324977825 0.408684581907780 1 1 1 + 1 0.487417273317427 0.602945263433673 0.514212181438417 1 1 1 + 1 0.634926245897736 0.543963110001229 0.578850684838564 1 1 1 + 1 0.521590248226099 0.425785952048304 0.520612816332620 1 1 1 + 6 0.560891380804226 0.525172760833578 0.502469905696960 1 1 1 + Force (eV/Angstrom) + 1 -0.118320529054582 0.003802046432151 0.821050743555685 + 1 0.617900141520725 -0.241585456600190 0.188104750161411 + 1 -0.461561793602266 -0.038182763127612 -0.456923191031540 + 1 0.321263120421470 0.215310254585717 0.137693242748793 + 6 -0.364041707500993 0.067796192767084 -0.682318735818747 + Velocity (bohr/fs) + 1 0.016179237363590 -0.005919272061206 -0.009434129240252 + 1 -0.009533209303837 0.000587580587138 0.026108225203542 + 1 0.024074939534489 -0.001500984495858 0.029431424683223 + 1 -0.017109034922183 0.068197026094639 -0.063597493133725 + 6 0.018326877406460 0.014140887705447 0.020701981423390 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7700000000E+02, Etot,Ep,Ek (eV) = -0.2193372709E+03 -0.2196881041E+03 0.3508331594E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7700000000E+02 0.54283E+03 0.30000E+03 0.43922E+03 0.10000E+03 0.33820E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.613071018498046 0.531395270938632 0.407792396148005 1 1 1 + 1 0.486617071912674 0.603091979145152 0.515503742683817 1 1 1 + 1 0.636421139325762 0.543901955511599 0.580626811228263 1 1 1 + 1 0.520531121242005 0.429291736222731 0.517181482237196 1 1 1 + 6 0.561875819273406 0.525918341323287 0.503592812983704 1 1 1 + Force (eV/Angstrom) + 1 0.104966453834225 -0.118035171693678 0.290631032141817 + 1 0.311344831719046 -0.162293680016007 0.242407657157057 + 1 -0.248229546759151 0.062149360632996 -0.269955316725020 + 1 0.545980445341726 1.051926489074441 -0.135226914889915 + 6 -0.721647889086008 -0.826429343639243 -0.122694969994206 + Velocity (bohr/fs) + 1 0.016300014144560 -0.004886126079806 -0.019488389390517 + 1 -0.017937476521780 0.004240339854740 0.022214589600511 + 1 0.030494426607506 -0.001717742934741 0.036005451328605 + 1 -0.024952549689128 0.056735897405415 -0.063619799069156 + 6 0.019150933342468 0.014716702517705 0.021312999825822 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7800000000E+02, Etot,Ep,Ek (eV) = -0.2193357351E+03 -0.2196768594E+03 0.3411243636E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7800000000E+02 0.52781E+03 0.30000E+03 0.44036E+03 0.10000E+03 0.34348E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.613883341378313 0.531193199663846 0.406622019600155 1 1 1 + 1 0.485518852558976 0.603394041676998 0.516563272350612 1 1 1 + 1 0.638153637020364 0.543781311918258 0.582661337699161 1 1 1 + 1 0.518949384097380 0.431790620835075 0.513879586769660 1 1 1 + 6 0.562918228301804 0.526730309551294 0.504725576456728 1 1 1 + Force (eV/Angstrom) + 1 0.304317803180433 -0.234051422205325 -0.250464863217644 + 1 -0.057717223550967 -0.036533740646143 0.280834113595027 + 1 0.028689369034206 0.170265018634529 -0.021298452115431 + 1 0.606291156824609 1.453881221849139 -0.306000166436664 + 6 -0.888910603720935 -1.351075056241988 0.300519622657243 + Velocity (bohr/fs) + 1 0.012598369946200 -0.001701788360264 -0.019851659815949 + 1 -0.020231332560044 0.006038572636859 0.017482292103481 + 1 0.032479989480386 -0.003819742520326 0.038639605477466 + 1 -0.035373911903755 0.034072898728156 -0.059629257928715 + 6 0.020373373246523 0.016369463520524 0.021178028042859 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7900000000E+02, Etot,Ep,Ek (eV) = -0.2193359541E+03 -0.2196631238E+03 0.3271696932E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7900000000E+02 0.50622E+03 0.30000E+03 0.44119E+03 0.10000E+03 0.34854E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.614404372551470 0.531215161415105 0.405691386954290 1 1 1 + 1 0.484475879886222 0.603731074150033 0.517353988798105 1 1 1 + 1 0.639858673372927 0.543497691373122 0.584716250957854 1 1 1 + 1 0.516787307635662 0.432897856524413 0.510870593360188 1 1 1 + 6 0.564032044238713 0.527650810732478 0.505834198945146 1 1 1 + Force (eV/Angstrom) + 1 0.411401823927619 -0.334383354908200 -0.656586476917681 + 1 -0.397884240600947 0.068135962612215 0.287094575900665 + 1 0.283141994315061 0.257790779305811 0.204646892528436 + 1 0.364728764878329 1.190183572492962 -0.399470196219215 + 6 -0.665534722801431 -1.184122818746423 0.562821742864950 + Velocity (bohr/fs) + 1 0.006125266327064 0.003439243230338 -0.011648116011658 + 1 -0.016110786783757 0.005752756166787 0.012345837664974 + 1 0.029659727676455 -0.007691160083703 0.036981367519125 + 1 -0.044155999653431 0.010159476850035 -0.053248850594976 + 6 0.021553222351228 0.018293719647143 0.020522738004807 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8000000000E+02, Etot,Ep,Ek (eV) = -0.2193367104E+03 -0.2196458725E+03 0.3091620711E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8000000000E+02 0.47836E+03 0.30000E+03 0.44165E+03 0.10000E+03 0.35332E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.614531611648227 0.531557193491735 0.405389236092033 1 1 1 + 1 0.483813760316591 0.604002887169399 0.517869899538399 1 1 1 + 1 0.641292687412576 0.542967314590276 0.586575277081268 1 1 1 + 1 0.514276114351190 0.432865853559349 0.508243971123813 1 1 1 + 6 0.565199323118759 0.528666433458425 0.506897609507267 1 1 1 + Force (eV/Angstrom) + 1 0.407428737851468 -0.408247371790177 -0.865663100484063 + 1 -0.643375316737951 0.112231776313228 0.255200933646900 + 1 0.451339780384872 0.306134221188725 0.347931082949817 + 1 -0.105862588613661 0.488851970848863 -0.480726508575952 + 6 -0.109626831727491 -0.503402507957644 0.738480540596349 + Velocity (bohr/fs) + 1 -0.001280392079047 0.010155735921892 0.002119396957803 + 1 -0.006693438490118 0.004121476236221 0.007441214552042 + 1 0.023016935647389 -0.012791404401959 0.031983747840347 + 1 -0.046497234291946 -0.005026038036820 -0.045288185189749 + 6 0.022141582488769 0.019574578621020 0.019535028557652 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8100000000E+02, Etot,Ep,Ek (eV) = -0.2193359768E+03 -0.2196165620E+03 0.2805851651E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8100000000E+02 0.43414E+03 0.30000E+03 0.44156E+03 0.10000E+03 0.35766E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.614268861689679 0.532289998216594 0.405915694268376 1 1 1 + 1 0.483767476864224 0.604167272409738 0.518141533030235 1 1 1 + 1 0.642294680933738 0.542143907432726 0.588101265051639 1 1 1 + 1 0.511866252286366 0.432365923566604 0.506077498257185 1 1 1 + 6 0.566375408410958 0.529722494915420 0.507901697329645 1 1 1 + Force (eV/Angstrom) + 1 0.295001801952037 -0.451152859933555 -0.856490424116441 + 1 -0.757200523292081 0.077449138840219 0.186488922425566 + 1 0.505569536827811 0.311120904434259 0.382608756871602 + 1 -0.597143253630876 -0.238544701541216 -0.572769788440118 + 6 0.557528363174039 0.295245769136974 0.855041388747974 + Velocity (bohr/fs) + 1 -0.007633306680210 0.017928314092949 0.017694879018904 + 1 0.005973634195321 0.002405966179130 0.003446487989308 + 1 0.014362466872427 -0.018373976454293 0.025376607415571 + 1 -0.040139116546742 -0.007289864302698 -0.035760165509032 + 6 0.021801617993487 0.019732572947193 0.018325519680379 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8200000000E+02, Etot,Ep,Ek (eV) = -0.2193348769E+03 -0.2195844826E+03 0.2496057518E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8200000000E+02 0.38621E+03 0.30000E+03 0.44089E+03 0.10000E+03 0.36153E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.613723737260782 0.533454644540480 0.407261981436506 1 1 1 + 1 0.484445982532799 0.604257523663727 0.518234660118558 1 1 1 + 1 0.642812745444154 0.541022696668476 0.589261021546956 1 1 1 + 1 0.510027973204598 0.432094327547776 0.504459278196380 1 1 1 + 6 0.567506706998337 0.530754839040733 0.508837098984975 1 1 1 + Force (eV/Angstrom) + 1 0.087068161941173 -0.464331945604262 -0.631446364259775 + 1 -0.725919280423951 -0.041723103545834 0.087834802015028 + 1 0.444471038433819 0.278996009626791 0.307771384813382 + 1 -0.959957099609604 -0.746858357458626 -0.654241819338476 + 6 1.157750901019423 0.966600460918570 0.891197993436065 + Velocity (bohr/fs) + 1 -0.011088819666536 0.026208131752744 0.031152060637355 + 1 0.019387250093823 0.002082853161683 0.000965452362737 + 1 0.005770120298251 -0.023711105390601 0.019132678893200 + 1 -0.026056406571824 0.001622307259920 -0.024662840553551 + 6 0.020499693332872 0.018774811281727 0.017000095790251 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8300000000E+02, Etot,Ep,Ek (eV) = -0.2193346277E+03 -0.2195645177E+03 0.2298900181E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8300000000E+02 0.35570E+03 0.30000E+03 0.43986E+03 0.10000E+03 0.36508E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.613095271557528 0.535063747428152 0.409212686379316 1 1 1 + 1 0.485819335049666 0.604387712095005 0.518243712107904 1 1 1 + 1 0.642905364166670 0.539634432110226 0.590126180581509 1 1 1 + 1 0.509108560976413 0.432537621172735 0.503467295622919 1 1 1 + 6 0.568545002518454 0.531709535368404 0.509700909983927 1 1 1 + Force (eV/Angstrom) + 1 -0.191993383886840 -0.453605458539797 -0.228914342948641 + 1 -0.565801284310455 -0.230972905988121 -0.033318833598827 + 1 0.295685507957714 0.220677580394918 0.150845188475112 + 1 -1.142584310978237 -0.982536376586670 -0.700144417042347 + 6 1.608776476408669 1.444571262970669 0.807862824819183 + Velocity (bohr/fs) + 1 -0.010139856122446 0.034510131178013 0.038933325530280 + 1 0.031069815089672 0.004549167426908 0.000472399637774 + 1 -0.000923995438847 -0.028230247805384 0.014984863899856 + 1 -0.007040624554986 0.017263280188238 -0.012413515375969 + 6 0.018399854378290 0.016944693006622 0.015710481192006 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8400000000E+02, Etot,Ep,Ek (eV) = -0.2193344094E+03 -0.2195626277E+03 0.2282182680E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8400000000E+02 0.35312E+03 0.30000E+03 0.43883E+03 0.10000E+03 0.36861E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.612650581104888 0.537107039531807 0.411382507157751 1 1 1 + 1 0.487734270149836 0.604738986809695 0.518284656743085 1 1 1 + 1 0.642714953978354 0.538034935910441 0.590846951243115 1 1 1 + 1 0.509282825591922 0.433921394439181 0.503145488308127 1 1 1 + 6 0.569454063721664 0.532548188116913 0.510499824708069 1 1 1 + Force (eV/Angstrom) + 1 -0.493641206360780 -0.428310831247150 0.254884088981149 + 1 -0.314120325490480 -0.465323558695540 -0.162698717274473 + 1 0.098194279815943 0.145310301602767 -0.043899416256244 + 1 -1.134566209365266 -0.949344324983044 -0.692534316828263 + 6 1.845119654205583 1.694849837640620 0.643487075104036 + Velocity (bohr/fs) + 1 -0.003938847264453 0.042486348835005 0.038698450237408 + 1 0.039027992483763 0.010846604292999 0.002245219426298 + 1 -0.004486318705074 -0.031540311402622 0.014017626117097 + 1 0.013554355261499 0.034735574488171 0.000182134388364 + 6 0.015778291440103 0.014561821694490 0.014608883180921 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8500000000E+02, Etot,Ep,Ek (eV) = -0.2193347517E+03 -0.2195797415E+03 0.2449898157E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8500000000E+02 0.37907E+03 0.30000E+03 0.43812E+03 0.10000E+03 0.37241E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.612678401915796 0.539560308941764 0.413308353970093 1 1 1 + 1 0.489949879889787 0.605535667256007 0.518481335898574 1 1 1 + 1 0.642430552642964 0.536296349307886 0.591609742239281 1 1 1 + 1 0.510543092158355 0.436213876056469 0.503486571896440 1 1 1 + 6 0.570214904969137 0.533250692205717 0.511247047594463 1 1 1 + Force (eV/Angstrom) + 1 -0.738770906973506 -0.389665218732121 0.645878920851906 + 1 -0.044660754627115 -0.685295442520464 -0.285913442863877 + 1 -0.091764700099100 0.060653023825961 -0.215748023230107 + 1 -0.925951019202594 -0.648584423566748 -0.620552113039699 + 6 1.803180825087242 1.665179273722113 0.478044755371338 + Velocity (bohr/fs) + 1 0.007207320884275 0.049884278874847 0.030551779281221 + 1 0.042272876402303 0.021253020072196 0.006302552615711 + 1 -0.004544469039588 -0.033403082656540 0.016365926647892 + 1 0.032190062631197 0.049187544189146 0.012057936307840 + 6 0.013009172461942 0.012011505339721 0.013757622410595 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8600000000E+02, Etot,Ep,Ek (eV) = -0.2193359594E+03 -0.2196103523E+03 0.2743928709E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8600000000E+02 0.42456E+03 0.30000E+03 0.43797E+03 0.10000E+03 0.37665E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.613413371097277 0.542386564242062 0.414615968225959 1 1 1 + 1 0.492208238714150 0.606988309585719 0.518951690185742 1 1 1 + 1 0.642233988088285 0.534499705888848 0.592579046325827 1 1 1 + 1 0.512689675102815 0.439127179925925 0.504421645328491 1 1 1 + 6 0.570830895240971 0.533819431095238 0.511955868758607 1 1 1 + Force (eV/Angstrom) + 1 -0.835607248274681 -0.324003305294313 0.745270026939358 + 1 0.138667793598575 -0.799667207193286 -0.384431289705233 + 1 -0.214007372228075 -0.031908644187609 -0.295838789001918 + 1 -0.515186503422240 -0.080015719163874 -0.483014443662524 + 6 1.426293933462068 1.240179625261195 0.422043589112607 + Velocity (bohr/fs) + 1 0.021446294567034 0.056338831929938 0.017969965191407 + 1 0.041422658969188 0.034683303018303 0.012365277110210 + 1 -0.001779008609211 -0.033663052260306 0.020992814496619 + 1 0.045223982842480 0.055777141626720 0.022038800883275 + 6 0.010557948969208 0.009806291018365 0.013074440822105 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8700000000E+02, Etot,Ep,Ek (eV) = -0.2193374237E+03 -0.2196366522E+03 0.2992284457E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8700000000E+02 0.46299E+03 0.30000E+03 0.43825E+03 0.10000E+03 0.38128E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.614948179983434 0.545522954128382 0.415210213181258 1 1 1 + 1 0.494333865316157 0.609206389965616 0.519790020468643 1 1 1 + 1 0.642242270480248 0.532733605288336 0.593831526043168 1 1 1 + 1 0.515329392377549 0.442117074501503 0.505819058132024 1 1 1 + 6 0.571332310166321 0.534288545351340 0.512630786819526 1 1 1 + Force (eV/Angstrom) + 1 -0.746433266119232 -0.207659633344577 0.495808787160332 + 1 0.168239998035252 -0.733050120005305 -0.443945615923841 + 1 -0.239719573719096 -0.131518236784233 -0.253890133508303 + 1 0.063986243771543 0.704512626915571 -0.288991155592415 + 6 0.752138370399287 0.374180702868042 0.496917110499867 + Velocity (bohr/fs) + 1 0.035754568074527 0.061147292061414 0.006745413762459 + 1 0.038646926878686 0.048545488295924 0.019857274454900 + 1 0.002324583670042 -0.032184988651854 0.025964666801722 + 1 0.049304723293180 0.050129073527707 0.029020965475746 + 6 0.008904483672284 0.008580965459907 0.012376934811313 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8800000000E+02, Etot,Ep,Ek (eV) = -0.2193366618E+03 -0.2196405621E+03 0.3039003025E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8800000000E+02 0.47022E+03 0.30000E+03 0.43862E+03 0.10000E+03 0.38598E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.617197471617755 0.548858114932679 0.415329872073885 1 1 1 + 1 0.496298453307476 0.612126142803129 0.521053293607252 1 1 1 + 1 0.642480011428781 0.531093393384801 0.595327028316649 1 1 1 + 1 0.517907862291843 0.444432612586498 0.507493092040772 1 1 1 + 6 0.571773305207402 0.534727601368623 0.513265787126626 1 1 1 + Force (eV/Angstrom) + 1 -0.512555939366152 -0.036481780481685 0.025933640429494 + 1 0.054290055295759 -0.474145542386903 -0.457046249389740 + 1 -0.180912613023356 -0.233421096026573 -0.108810409588366 + 1 0.657017909513949 1.474085856490124 -0.074075147811488 + 6 -0.021184117412897 -0.720271191349322 0.620630062679203 + Velocity (bohr/fs) + 1 0.047141104469246 0.063355353164622 0.002026676608450 + 1 0.036634323005569 0.059463594094994 0.028006015223320 + 1 0.006128860690262 -0.028884408331698 0.029244999084446 + 1 0.042783825420220 0.030425416965207 0.032304605763838 + 6 0.008349677590493 0.008843653729487 0.011528698460222 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8900000000E+02, Etot,Ep,Ek (eV) = -0.2193349756E+03 -0.2196353323E+03 0.3003566673E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8900000000E+02 0.46473E+03 0.30000E+03 0.43891E+03 0.10000E+03 0.39063E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.619937379617622 0.552228195942115 0.415424707396175 1 1 1 + 1 0.498211075088732 0.615499745737537 0.522754049472214 1 1 1 + 1 0.642890921161180 0.529676611161772 0.596926683451478 1 1 1 + 1 0.519857437457082 0.445337161958127 0.509238030366005 1 1 1 + 6 0.572216001985787 0.535224517353881 0.513850931718293 1 1 1 + Force (eV/Angstrom) + 1 -0.224146027030563 0.165159667420309 -0.453354991558432 + 1 -0.121329193427705 -0.094140465352657 -0.426487237231885 + 1 -0.078240077540744 -0.325491732786263 0.082973572303527 + 1 0.983870883756766 1.783021726165944 0.112413137905908 + 6 -0.565511258664207 -1.520140563529599 0.691792958160384 + Velocity (bohr/fs) + 1 0.053803976331760 0.062191566027736 0.005892356114918 + 1 0.037240637645030 0.064603280187252 0.035996859114226 + 1 0.008472686618269 -0.023829495041715 0.029478672325476 + 1 0.027943316952906 0.000967520209746 0.031957869733371 + 6 0.008794988855153 0.010544162430606 0.010532548193814 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9000000000E+02, Etot,Ep,Ek (eV) = -0.2193358009E+03 -0.2196444939E+03 0.3086929825E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9000000000E+02 0.47763E+03 0.30000E+03 0.43934E+03 0.10000E+03 0.39541E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.622891839241394 0.555440186820230 0.415953492188519 1 1 1 + 1 0.500239832657990 0.618963459525053 0.524863037107042 1 1 1 + 1 0.643376721963089 0.528571388241231 0.598446916635739 1 1 1 + 1 0.520865255596245 0.444535010515670 0.510875367313664 1 1 1 + 6 0.572704126741451 0.535843547461399 0.514380504021516 1 1 1 + Force (eV/Angstrom) + 1 0.039698463500482 0.356910904715860 -0.791021848152396 + 1 -0.268646049074546 0.301115057846541 -0.361898079435419 + 1 0.026358689267529 -0.392563495999603 0.262244848326393 + 1 0.877139947789616 1.352658605959624 0.245189954465946 + 6 -0.681554350073474 -1.610847483557640 0.650987974736886 + Velocity (bohr/fs) + 1 0.055472154967369 0.057469861072412 0.017146735511007 + 1 0.040767647465642 0.062731362842809 0.043127164967670 + 1 0.008941911702335 -0.017335267799444 0.026356451663454 + 1 0.011111983155886 -0.027392165535286 0.028723639758710 + 6 0.009741531790355 0.012920632918932 0.009513355781921 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9100000000E+02, Etot,Ep,Ek (eV) = -0.2193375765E+03 -0.2196557243E+03 0.3181478708E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9100000000E+02 0.49226E+03 0.30000E+03 0.43992E+03 0.10000E+03 0.40033E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.625808299664719 0.558310544098094 0.417239439730138 1 1 1 + 1 0.502525737083021 0.622138947259674 0.527318432044554 1 1 1 + 1 0.643837292339720 0.527841925429707 0.599716130166363 1 1 1 + 1 0.521033479107371 0.442438100007692 0.512278009479566 1 1 1 + 6 0.573247001309882 0.536591978251507 0.514857781933651 1 1 1 + Force (eV/Angstrom) + 1 0.227898278117616 0.503636361249220 -0.916510162098177 + 1 -0.326670268789611 0.615104041470958 -0.276539549256163 + 1 0.099942976625061 -0.421528359193665 0.382518352513989 + 1 0.470171162603391 0.406742458291169 0.334572981262017 + 6 -0.479129825585218 -1.097937998003251 0.481147966718515 + Velocity (bohr/fs) + 1 0.053051959445225 0.049686908906821 0.032589977832032 + 1 0.046151800792927 0.054444904091248 0.048901315582450 + 1 0.007799615557829 -0.009972467151579 0.020525091378268 + 1 -0.001073353244663 -0.043304521386879 0.023480154159935 + 6 0.010622509822924 0.014976644842109 0.008654046320122 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9200000000E+02, Etot,Ep,Ek (eV) = -0.2193367814E+03 -0.2196452124E+03 0.3084309175E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9200000000E+02 0.47723E+03 0.30000E+03 0.44033E+03 0.10000E+03 0.40510E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.628506616825354 0.560698822792655 0.419402666901509 1 1 1 + 1 0.505124328900190 0.624725660021494 0.530038529462645 1 1 1 + 1 0.644202197724127 0.527515947771077 0.600619198756599 1 1 1 + 1 0.520751656781030 0.439951857348288 0.513360399810556 1 1 1 + 6 0.573828364765133 0.537428607289948 0.515296408840054 1 1 1 + Force (eV/Angstrom) + 1 0.316378867744562 0.583591199874019 -0.820305647706165 + 1 -0.277246963188818 0.792764303135900 -0.183205087905977 + 1 0.125445361889052 -0.406778154789118 0.419605879539113 + 1 0.025017970804014 -0.579916479936459 0.396792183065391 + 6 -0.195035993483166 -0.383452927828258 0.193367157391897 + Velocity (bohr/fs) + 1 0.048129414038822 0.039853817296399 0.048298068372519 + 1 0.051613742413522 0.041711876615720 0.053059332998735 + 1 0.005761160813139 -0.002481106442246 0.013270528176642 + 1 -0.005551937386009 -0.041738302795415 0.016865549344294 + 6 0.011134212566327 0.016101044476975 0.008142078448552 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9300000000E+02, Etot,Ep,Ek (eV) = -0.2193356947E+03 -0.2196196729E+03 0.2839781815E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9300000000E+02 0.43939E+03 0.30000E+03 0.44032E+03 0.10000E+03 0.40950E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.630902097479168 0.562528490472386 0.422351087150561 1 1 1 + 1 0.507988300331546 0.626553542163538 0.532933990011810 1 1 1 + 1 0.644447027341583 0.527579336432410 0.601120622383290 1 1 1 + 1 0.520445887359422 0.438020708277417 0.514062982351252 1 1 1 + 6 0.574425395619653 0.538296039412546 0.515719502406143 1 1 1 + Force (eV/Angstrom) + 1 0.288854415499622 0.583395320015685 -0.516100707586932 + 1 -0.124997031166643 0.806443932514786 -0.096529787008571 + 1 0.090634979655116 -0.349118473145837 0.359249221074240 + 1 -0.298741549459028 -1.299018405429967 0.433284270314112 + 6 0.037304138038007 0.257279792759310 -0.177763270567548 + Velocity (bohr/fs) + 1 0.042655569801771 0.029299370583928 0.060384780106328 + 1 0.055251713145384 0.027248334991508 0.055589308093207 + 1 0.003806889352783 0.004355365568098 0.006226415398942 + 1 -0.003076329591384 -0.024744860466985 0.009358180968438 + 6 0.011253933591734 0.016196811923992 0.008130234846474 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9400000000E+02, Etot,Ep,Ek (eV) = -0.2193350467E+03 -0.2195980748E+03 0.2630280538E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9400000000E+02 0.40698E+03 0.30000E+03 0.43996E+03 0.10000E+03 0.41357E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.633021087914803 0.563799734632653 0.425793516802227 1 1 1 + 1 0.510971918389593 0.627609499602736 0.535921848462612 1 1 1 + 1 0.644605101541934 0.527976899811632 0.601278174183256 1 1 1 + 1 0.520426072078576 0.437332974100221 0.514350827030920 1 1 1 + 6 0.575019429802561 0.539142804041084 0.516156875839684 1 1 1 + Force (eV/Angstrom) + 1 0.158329133988602 0.506140904295441 -0.058933443535713 + 1 0.101830997838379 0.667467215001879 -0.024174578074795 + 1 0.000928319961303 -0.254729449532478 0.211878547292743 + 1 -0.462916974881687 -1.672234747285759 0.444972404750778 + 6 0.197559279952618 0.749771447498480 -0.573085204783933 + Velocity (bohr/fs) + 1 0.038611157237166 0.019445398987166 0.065585497683124 + 1 0.055461231130498 0.013918003920631 0.056680981190986 + 1 0.002978773560399 0.009816680342280 0.001061027886316 + 1 0.003812254099379 0.002127714781408 0.001415061558867 + 6 0.011075668464800 0.015432443770325 0.008700140964301 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9500000000E+02, Etot,Ep,Ek (eV) = -0.2193350135E+03 -0.2195920465E+03 0.2570329232E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9500000000E+02 0.39770E+03 0.30000E+03 0.43952E+03 0.10000E+03 0.41754E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.634988526376669 0.564586502871665 0.429292357295433 1 1 1 + 1 0.513858064249539 0.628026560262100 0.538932846716747 1 1 1 + 1 0.644762287158365 0.528618289136723 0.601232916738755 1 1 1 + 1 0.520849358957557 0.438245895912042 0.514212746016982 1 1 1 + 6 0.575597593888555 0.539929338922187 0.516640285671727 1 1 1 + Force (eV/Angstrom) + 1 -0.031451767944311 0.370110680060346 0.448967295642119 + 1 0.362278760918526 0.411510614588711 0.031174462428866 + 1 -0.124238794385166 -0.134989434395424 0.006836201984101 + 1 -0.465616953739917 -1.694557171648185 0.434837670752576 + 6 0.256440716154948 1.041196605302997 -0.922901111747689 + Velocity (bohr/fs) + 1 0.037463654351649 0.011520413997044 0.062057957786172 + 1 0.051263734729254 0.004159524441857 0.056617672913513 + 1 0.004094016803757 0.013341371607479 -0.000917069655627 + 1 0.012210090495367 0.032577617410722 -0.006542107097950 + 6 0.010731075136361 0.014073070096900 0.009835618736400 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9600000000E+02, Etot,Ep,Ek (eV) = -0.2193360581E+03 -0.2196019846E+03 0.2659265425E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9600000000E+02 0.41146E+03 0.30000E+03 0.43923E+03 0.10000E+03 0.42166E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.636986070337064 0.565019002741597 0.432361448202459 1 1 1 + 1 0.516397438420103 0.628049724711107 0.541914004908012 1 1 1 + 1 0.645038393620463 0.529388889774383 0.601181115710785 1 1 1 + 1 0.521718332404649 0.440780840642557 0.513658440233721 1 1 1 + 6 0.576155157884191 0.540632233636973 0.517197832897312 1 1 1 + Force (eV/Angstrom) + 1 -0.194747959918177 0.214589607925459 0.870858223730604 + 1 0.609255519432487 0.102029306830217 0.077527963157929 + 1 -0.253078079794872 -0.001996959398060 -0.211742456365803 + 1 -0.299315214558091 -1.360353564699285 0.410404815671213 + 6 0.140711371140965 1.038379542708316 -1.144833648333971 + Velocity (bohr/fs) + 1 0.039509447455005 0.006232274051010 0.050121206267145 + 1 0.042476995022722 -0.000485027695605 0.055634547625587 + 1 0.007506541948113 0.014580302451139 0.000936141247896 + 1 0.019128281640984 0.060206807661506 -0.014186639943898 + 6 0.010429630288714 0.012494638218639 0.011405062810003 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9700000000E+02, Etot,Ep,Ek (eV) = -0.2193375073E+03 -0.2196169702E+03 0.2794629520E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9700000000E+02 0.43240E+03 0.30000E+03 0.43916E+03 0.10000E+03 0.42598E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.639170026216539 0.565246098351353 0.434596957321006 1 1 1 + 1 0.518353635798292 0.627975227141489 0.544820953662626 1 1 1 + 1 0.645556745344341 0.530161401893087 0.601331993661626 1 1 1 + 1 0.522873809102294 0.444617910020374 0.512711296706123 1 1 1 + 6 0.576701418421455 0.541251714482361 0.517847345536790 1 1 1 + Force (eV/Angstrom) + 1 -0.200627881278306 0.091164449412574 1.000163110399235 + 1 0.740695386493651 -0.149495305582822 0.130848456166081 + 1 -0.319806620032891 0.123690561780399 -0.354994193558255 + 1 0.055529299443872 -0.645860681006955 0.385737225431007 + 6 -0.273905382437204 0.574300132016359 -1.167224414169090 + Velocity (bohr/fs) + 1 0.043085301311227 0.003466976551600 0.033199335592208 + 1 0.030267783812300 -0.000055736229122 0.053749951894269 + 1 0.012687819481030 0.013479682504206 0.006061814655154 + 1 0.021333127546631 0.078351388587861 -0.021387099079592 + 6 0.010530726694164 0.011270588303255 0.013159952215584 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9800000000E+02, Etot,Ep,Ek (eV) = -0.2193381969E+03 -0.2196169218E+03 0.2787248430E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9800000000E+02 0.43126E+03 0.30000E+03 0.43907E+03 0.10000E+03 0.43029E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.641546022250815 0.565385931737804 0.435875114563416 1 1 1 + 1 0.519600842702294 0.628043825842655 0.547602654831423 1 1 1 + 1 0.646381214604955 0.530815517932042 0.601822670544948 1 1 1 + 1 0.523976133390648 0.449073194495566 0.511394927146669 1 1 1 + 6 0.577269681999860 0.541825061333158 0.518590622258511 1 1 1 + Force (eV/Angstrom) + 1 -0.031240275468328 0.016297972012616 0.860727177352414 + 1 0.749557631807525 -0.280995314689564 0.214561999936016 + 1 -0.301603938713418 0.236847639726496 -0.397687059756321 + 1 0.565961154452198 0.353247107324086 0.382891003736219 + 6 -0.976966999448650 -0.328091683923129 -1.066156178743440 + Velocity (bohr/fs) + 1 0.045182360757065 0.002495066095743 0.016369092016057 + 1 0.016789653772508 0.003837702327745 0.050625994427130 + 1 0.018307974056144 0.010218906847625 0.012869206209544 + 1 0.015712250384678 0.080997841068798 -0.028338718098475 + 6 0.011480159031659 0.011083712115269 0.014855124151228 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9900000000E+02, Etot,Ep,Ek (eV) = -0.2193357683E+03 -0.2195961851E+03 0.2604168157E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9900000000E+02 0.40294E+03 0.30000E+03 0.43871E+03 0.10000E+03 0.43432E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.643951921343921 0.565510164774750 0.436329387411857 1 1 1 + 1 0.520130576228582 0.628381392064124 0.550178978166294 1 1 1 + 1 0.647494377873151 0.531242924417432 0.602694011790727 1 1 1 + 1 0.524536722068677 0.453190352341790 0.509712055946660 1 1 1 + 6 0.577916426128339 0.542424764054566 0.519419544169291 1 1 1 + Force (eV/Angstrom) + 1 0.253862766155082 -0.023945934473975 0.531750224288199 + 1 0.622126258152717 -0.266561069726182 0.329433407933216 + 1 -0.188620174699498 0.328311622987470 -0.326286080893391 + 1 1.059504751947963 1.305771826165556 0.401325373655715 + 6 -1.744641011443503 -1.346169914820464 -0.940414842816188 + Velocity (bohr/fs) + 1 0.043168920863027 0.002564235714142 0.003775263138476 + 1 0.004383885345717 0.008789905787589 0.045705997112399 + 1 0.022741653617990 0.005107499628510 0.019416956165532 + 1 0.001011229422020 0.065993360185719 -0.035431319276946 + 6 0.013545903461663 0.012354503705436 0.016378143959593 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1000000000E+03, Etot,Ep,Ek (eV) = -0.2193392892E+03 -0.2195895178E+03 0.2502285644E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1000000000E+03 0.38717E+03 0.30000E+03 0.43819E+03 0.10000E+03 0.43819E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.646114824076801 0.565657318758346 0.436274671206848 1 1 1 + 1 0.520064813146123 0.628974109408000 0.552439969243989 1 1 1 + 1 0.648788087570473 0.531356072413425 0.603877672685623 1 1 1 + 1 0.524083157303626 0.456057630948730 0.507645037805602 1 1 1 + 6 0.578703318681829 0.543132605695169 0.520324010365808 1 1 1 + Force (eV/Angstrom) + 1 0.541461292863839 -0.056362569234470 0.162254128939033 + 1 0.402491284558208 -0.146555868305043 0.456071130696672 + 1 -0.011496071301079 0.394725495601412 -0.177647411997310 + 1 1.205540625833297 1.657674035926015 0.377553266058021 + 6 -2.135407942767948 -1.850108895529990 -0.820208331690069 + Velocity (bohr/fs) + 1 0.035605912659449 0.003256723499212 -0.002475720588710 + 1 -0.004832737063380 0.012397403887225 0.038204795991604 + 1 0.024299074292697 -0.001417061434225 0.023728090012441 + 1 -0.019274011341824 0.038788382490918 -0.042038859286099 + 6 0.016321343770321 0.014628539743930 0.017532323739053 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1010000000E+03, Etot,Ep,Ek (eV) = -0.2193419857E+03 -0.2196192262E+03 0.2772404654E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1010000000E+03 0.42897E+03 0.30000E+03 0.43810E+03 0.10000E+03 0.44248E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.647739865607752 0.565856632149866 0.436066007234173 1 1 1 + 1 0.519616444241209 0.629700293095820 0.554243405308251 1 1 1 + 1 0.650079441201362 0.531092169968793 0.605218330808019 1 1 1 + 1 0.522486251367320 0.457316864485013 0.505239740985552 1 1 1 + 6 0.579652776523401 0.543981025053722 0.521284724982774 1 1 1 + Force (eV/Angstrom) + 1 0.736993715061014 -0.098462726196929 -0.134838190927176 + 1 0.151990966419789 0.008080731405084 0.560342232775647 + 1 0.173950168183184 0.430806436209791 -0.012274407573736 + 1 0.824083040157952 1.183944055431440 0.223854671910951 + 6 -1.883600815189063 -1.522365438073131 -0.639164244968203 + Velocity (bohr/fs) + 1 0.024043323867328 0.004656992741848 -0.002723675515255 + 1 -0.009847579369794 0.013649799204997 0.029012161372632 + 1 0.022829808727464 -0.008883328297845 0.025445778854628 + 1 -0.037630311490945 0.013088251245822 -0.047478106377274 + 6 0.019371836318351 0.017188302223350 0.018640011091334 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1020000000E+03, Etot,Ep,Ek (eV) = -0.2193441263E+03 -0.2196489406E+03 0.3048143396E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1020000000E+03 0.47163E+03 0.30000E+03 0.43844E+03 0.10000E+03 0.44720E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.648659459888671 0.566150193644194 0.435986409804462 1 1 1 + 1 0.519022590229571 0.630418741941901 0.555510484170125 1 1 1 + 1 0.651204290470979 0.530415901435401 0.606570737941147 1 1 1 + 1 0.520100536649342 0.457442831806092 0.502620171425478 1 1 1 + 6 0.580753545543529 0.544951737260510 0.522296784181042 1 1 1 + Force (eV/Angstrom) + 1 0.803243288486871 -0.152792850705885 -0.311522817228336 + 1 -0.081561902350365 0.141796874401056 0.617133902724082 + 1 0.325004695433388 0.433963359991224 0.125928240350763 + 1 0.124198617461855 0.279635608271054 -0.053081555468243 + 6 -1.168952296192605 -0.697772847990244 -0.375825970699250 + Velocity (bohr/fs) + 1 0.010113129215159 0.006929395680901 0.001313297830030 + 1 -0.010484553140323 0.012294277802724 0.018362844593453 + 1 0.018317166610170 -0.016704469825187 0.024417872103977 + 1 -0.046206750081433 -0.000148639932203 -0.049022610728179 + 6 0.021688773423874 0.018873423034253 0.019410405055539 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1030000000E+03, Etot,Ep,Ek (eV) = -0.2193429389E+03 -0.2196458735E+03 0.3029345193E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1030000000E+03 0.46872E+03 0.30000E+03 0.43874E+03 0.10000E+03 0.45189E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.648810193109596 0.566590007805475 0.436205000690668 1 1 1 + 1 0.518506806924026 0.631001463422789 0.556186845084637 1 1 1 + 1 0.652018046628191 0.529324245019230 0.607802607098114 1 1 1 + 1 0.517595939542877 0.457301133112069 0.500051411304572 1 1 1 + 6 0.581948217448061 0.545978502125134 0.523339033783827 1 1 1 + Force (eV/Angstrom) + 1 0.732019835327029 -0.214711866818260 -0.350689351280471 + 1 -0.260991541109757 0.215861348653919 0.609662024862749 + 1 0.412906074175047 0.406664588908518 0.207674193373811 + 1 -0.550586739444047 -0.534982141110451 -0.354778562073298 + 6 -0.334783607438049 0.132760764810512 -0.104999015898350 + Velocity (bohr/fs) + 1 -0.003772080728351 0.010253177825408 0.007302469877652 + 1 -0.007386435035655 0.009059549215742 0.007267470290403 + 1 0.011643362102877 -0.024307267921359 0.021400708623607 + 1 -0.042350415294706 0.002160762385762 -0.045333846716457 + 6 0.022830133257726 0.019302276329452 0.019775358984943 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1040000000E+03, Etot,Ep,Ek (eV) = -0.2193409105E+03 -0.2196236916E+03 0.2827811482E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1040000000E+03 0.43754E+03 0.30000E+03 0.43873E+03 0.10000E+03 0.45626E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.648260240057021 0.567235343252625 0.436759269932633 1 1 1 + 1 0.518240843611778 0.631377563338684 0.556279640101505 1 1 1 + 1 0.652436570847063 0.527843330987874 0.608835691400307 1 1 1 + 1 0.515618361722068 0.457671517048536 0.497822243714607 1 1 1 + 6 0.583169782790839 0.546994602210030 0.524389718042572 1 1 1 + Force (eV/Angstrom) + 1 0.538830495271294 -0.279866279007746 -0.263562243510951 + 1 -0.368219660896229 0.211359558620405 0.533357761192458 + 1 0.430904992374257 0.355752584804024 0.227403000542284 + 1 -1.017489082379895 -1.032882448288212 -0.598367188466987 + 6 0.409658303684575 0.752034631436751 0.107977725245434 + Velocity (bohr/fs) + 1 -0.015265891381016 0.014726236079557 0.012857877429308 + 1 -0.001695729968137 0.005195682561390 -0.003070216750197 + 1 0.004011775288893 -0.031202712980468 0.017465788227583 + 1 -0.028168441106935 0.016340826147545 -0.036713416350007 + 6 0.022773302154165 0.018630702335631 0.019773098096447 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1050000000E+03, Etot,Ep,Ek (eV) = -0.2193401015E+03 -0.2196117466E+03 0.2716450452E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1050000000E+03 0.42031E+03 0.30000E+03 0.43854E+03 0.10000E+03 0.46047E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.647194520745717 0.568148565511925 0.437565819833304 1 1 1 + 1 0.518327338593108 0.631551350783862 0.555861907337433 1 1 1 + 1 0.652442634639633 0.526021892095161 0.609651106517400 1 1 1 + 1 0.514614720124099 0.459030571672229 0.496165830652920 1 1 1 + 6 0.584358439950399 0.547950290744093 0.525431728363223 1 1 1 + Force (eV/Angstrom) + 1 0.249621142044401 -0.343035354589827 -0.075564604107802 + 1 -0.390819319000966 0.118450030058535 0.389287637785777 + 1 0.379490563760485 0.287135676519893 0.187735484692252 + 1 -1.235902020774073 -1.201003244342580 -0.745276999788820 + 6 0.989899307102416 1.142246600016153 0.250107480420688 + Velocity (bohr/fs) + 1 -0.022396797050942 0.020359876217523 0.015925004753365 + 1 0.005169162067436 0.002212822288674 -0.011414796170825 + 1 -0.003317595331477 -0.037017115958197 0.013711197282422 + 1 -0.007788345951388 0.036544510682692 -0.024561244286523 + 6 0.021711015326899 0.017192912291263 0.019501305642827 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1060000000E+03, Etot,Ep,Ek (eV) = -0.2193406139E+03 -0.2196233709E+03 0.2827569195E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1060000000E+03 0.43750E+03 0.30000E+03 0.43853E+03 0.10000E+03 0.46484E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.645889865138749 0.569390139753900 0.438444699851692 1 1 1 + 1 0.518787924164648 0.631611758363970 0.555071550101896 1 1 1 + 1 0.652085451678334 0.523925608153912 0.610286822026879 1 1 1 + 1 0.514794078684811 0.461539221494209 0.495222793566181 1 1 1 + 6 0.585467577697139 0.548814221683947 0.526453647347471 1 1 1 + Force (eV/Angstrom) + 1 -0.083928935940412 -0.394496495396621 0.151225312580664 + 1 -0.334895743644981 -0.053500625585973 0.189628495183383 + 1 0.273209264732409 0.205498662709417 0.104904158318278 + 1 -1.210913140204546 -1.077072305987995 -0.778165917414003 + 6 1.347656819953183 1.314929937112678 0.333354295373955 + Velocity (bohr/fs) + 1 -0.023895348688163 0.027030253704117 0.015240715001775 + 1 0.011732666295281 0.001625407595506 -0.016650623125356 + 1 -0.009220735977624 -0.041472594057996 0.011064509025557 + 1 0.014341112951234 0.057147856645264 -0.010782938526293 + 6 0.019936772478568 0.015327875620003 0.019058448732999 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1070000000E+03, Etot,Ep,Ek (eV) = -0.2193422912E+03 -0.2196502793E+03 0.3079881153E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1070000000E+03 0.47654E+03 0.30000E+03 0.43891E+03 0.10000E+03 0.46961E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.644665545952359 0.571009324363694 0.439178827643955 1 1 1 + 1 0.519569070517879 0.631723376515381 0.554099681277155 1 1 1 + 1 0.651466753970640 0.521632621766589 0.610822123722115 1 1 1 + 1 0.516132518153987 0.465078840347291 0.495024613586486 1 1 1 + 6 0.586468457080393 0.549572523237311 0.527448787711268 1 1 1 + Force (eV/Angstrom) + 1 -0.371537262440725 -0.411110264572679 0.302491122339426 + 1 -0.232818048371527 -0.258165452684468 -0.036680746722052 + 1 0.143922527442691 0.113102206547924 0.013931219684487 + 1 -0.943283623676636 -0.680738178204543 -0.685759530858081 + 6 1.401148439918182 1.234417132105803 0.404725737901035 + Velocity (bohr/fs) + 1 -0.019776026281080 0.034316313546612 0.011137217786239 + 1 0.016867177160358 0.004444174529936 -0.018033911478232 + 1 -0.012993354767604 -0.044354080553179 0.009989739400279 + 1 0.033824075749047 0.073045826990101 0.002457079992753 + 6 0.017850384897396 0.013392880026476 0.018498234068898 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1080000000E+03, Etot,Ep,Ek (eV) = -0.2193441149E+03 -0.2196671827E+03 0.3230677942E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1080000000E+03 0.49987E+03 0.30000E+03 0.43952E+03 0.10000E+03 0.47461E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.643796860653637 0.573022021970514 0.439623412220241 1 1 1 + 1 0.520573069316967 0.632082109540267 0.553162923107192 1 1 1 + 1 0.650710294231701 0.519231374428120 0.611344090513111 1 1 1 + 1 0.518373864696485 0.469270058889750 0.495482839713573 1 1 1 + 6 0.587356781075017 0.550231663062997 0.528411416128851 1 1 1 + Force (eV/Angstrom) + 1 -0.561605049616312 -0.375402810841283 0.306235227178492 + 1 -0.123145049584624 -0.448669841043288 -0.262852532525782 + 1 0.010617243126943 0.006061756776718 -0.065253933161610 + 1 -0.412121520602259 -0.014415541465533 -0.443157267414826 + 6 1.087847648786192 0.827471591631426 0.460452083554468 + Velocity (bohr/fs) + 1 -0.011336510794057 0.041429686496201 0.005631781597421 + 1 0.020086574715472 0.010836926558338 -0.015324875871950 + 1 -0.014391041669410 -0.045431821966229 0.010453911723868 + 1 0.046082616122291 0.079332928654246 0.012667216945586 + 6 0.015961196672654 0.011827873188863 0.017841550131137 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1090000000E+03, Etot,Ep,Ek (eV) = -0.2193442174E+03 -0.2196471297E+03 0.3029122053E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1090000000E+03 0.46869E+03 0.30000E+03 0.43981E+03 0.10000E+03 0.47929E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.643465741320213 0.575394053551493 0.439774869739320 1 1 1 + 1 0.521694942033849 0.632870307429056 0.552477766263598 1 1 1 + 1 0.649943671712790 0.516824324801840 0.611928518091440 1 1 1 + 1 0.521009692205980 0.473475075927199 0.496365254092529 1 1 1 + 6 0.588157717387231 0.550824331425759 0.529337056057753 1 1 1 + Force (eV/Angstrom) + 1 -0.622364476941489 -0.274758788825985 0.133230808289265 + 1 -0.059060878590063 -0.551580950648621 -0.454243974140495 + 1 -0.099483749954805 -0.114546384823087 -0.107061422047089 + 1 0.335752154094680 0.850038524026000 -0.062133016932950 + 6 0.450164422840239 0.084791693145919 0.483763665453035 + Velocity (bohr/fs) + 1 -0.000628466558529 0.047309870920980 0.001657167688664 + 1 0.021734479577130 0.019883383822485 -0.008839319493781 + 1 -0.013587316180853 -0.044450666480435 0.012012364373743 + 1 0.046773315111123 0.071775396419869 0.017237157805727 + 6 0.014793820673786 0.011135450624084 0.017124875130025 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1100000000E+03, Etot,Ep,Ek (eV) = -0.2193408757E+03 -0.2195935644E+03 0.2526886827E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1100000000E+03 0.39098E+03 0.30000E+03 0.43933E+03 0.10000E+03 0.48320E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.643730346617549 0.578029083076739 0.439798799295261 1 1 1 + 1 0.522873347572564 0.634186476258239 0.552227409820405 1 1 1 + 1 0.649272274616286 0.514526918488012 0.612615424407680 1 1 1 + 1 0.523324139181343 0.476866439704190 0.497307141931076 1 1 1 + 6 0.588922491626878 0.551410188403158 0.530223834859727 1 1 1 + Force (eV/Angstrom) + 1 -0.578358068803006 -0.117597174030625 -0.152447784128979 + 1 -0.068476023108140 -0.516969474729844 -0.585862711291256 + 1 -0.172333783886264 -0.244404354087339 -0.102276570992381 + 1 1.075966197867818 1.643236825259223 0.350277267638892 + 6 -0.249867425670725 -0.770240629005930 0.484001995773244 + Velocity (bohr/fs) + 1 0.010231095149792 0.050858412426568 0.001830969651256 + 1 0.022887947427791 0.029547555886195 0.000567602008372 + 1 -0.011128947015876 -0.041204248135697 0.013905656759536 + 1 0.034005467441201 0.049225742790594 0.014631126726749 + 6 0.014641792018450 0.011655717435336 0.016390325365244 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1110000000E+03, Etot,Ep,Ek (eV) = -0.2193383073E+03 -0.2195577684E+03 0.2194611013E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1110000000E+03 0.33957E+03 0.30000E+03 0.43833E+03 0.10000E+03 0.48660E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.644548553798907 0.580776676116892 0.439968651221895 1 1 1 + 1 0.524117298069409 0.635997486070251 0.552537838673111 1 1 1 + 1 0.648765834684879 0.512463454982600 0.613400229422749 1 1 1 + 1 0.524608675887593 0.478684904179816 0.497913745858573 1 1 1 + 6 0.589707337919137 0.552057919433917 0.531071733389504 1 1 1 + Force (eV/Angstrom) + 1 -0.479996786362655 0.066635529061318 -0.445477753697149 + 1 -0.140933969783925 -0.345552407055026 -0.650094423289156 + 1 -0.206228875552780 -0.371585498062295 -0.056926413686914 + 1 1.398458398927552 1.910132264039724 0.575785288449328 + 6 -0.565358039976722 -1.265569891727365 0.571830501402486 + Velocity (bohr/fs) + 1 0.019803056548957 0.051319319178309 0.007238721257168 + 1 0.024781890993863 0.037348366850574 0.011745831999460 + 1 -0.007705154754113 -0.035633119455865 0.015345518651362 + 1 0.011626303581305 0.017088400958840 0.006255641891183 + 6 0.015260561311500 0.013200930495746 0.015588931449835 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1120000000E+03, Etot,Ep,Ek (eV) = -0.2193410455E+03 -0.2195752269E+03 0.2341814672E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1120000000E+03 0.36234E+03 0.30000E+03 0.43757E+03 0.10000E+03 0.49022E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.645826211863012 0.583460485911991 0.440564912559998 1 1 1 + 1 0.525496149962816 0.638139257176853 0.553470535143299 1 1 1 + 1 0.648456796156174 0.510755671535787 0.614239524158923 1 1 1 + 1 0.524554614161255 0.478674998175032 0.497969210556461 1 1 1 + 6 0.590537599880494 0.552807314718756 0.531873696312117 1 1 1 + Force (eV/Angstrom) + 1 -0.374103762919233 0.242257907271244 -0.656601502417132 + 1 -0.235961651790282 -0.087712292253665 -0.653131665329221 + 1 -0.206810992763486 -0.481411874791814 0.014448007886893 + 1 1.082285171238666 1.428497919216400 0.479899604338506 + 6 -0.260587710939472 -1.106105921582558 0.812661053589325 + Velocity (bohr/fs) + 1 0.027527703390070 0.048525628541752 0.017206134404902 + 1 0.028190606250012 0.041266894702704 0.023532455128512 + 1 -0.003969544097118 -0.027918449950928 0.015729701384243 + 1 -0.010810010268402 -0.013106801608840 -0.003292171863463 + 6 0.015887467474184 0.015001070736924 0.014538080002211 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1130000000E+03, Etot,Ep,Ek (eV) = -0.2193438869E+03 -0.2196089119E+03 0.2650249710E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1130000000E+03 0.41007E+03 0.30000E+03 0.43729E+03 0.10000E+03 0.49432E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.647461960458128 0.585912407468439 0.441789670064054 1 1 1 + 1 0.527100863345904 0.640364986116609 0.555028406466135 1 1 1 + 1 0.648345716230290 0.509508693488347 0.615064989323387 1 1 1 + 1 0.523464593671364 0.477297740036581 0.497565317393822 1 1 1 + 6 0.591388795063657 0.553645564387842 0.532610377514318 1 1 1 + Force (eV/Angstrom) + 1 -0.292538845657181 0.378091657430023 -0.736329419203423 + 1 -0.308902294970835 0.183251803583735 -0.608547917476645 + 1 -0.184721696367999 -0.560306814568864 0.093162571283077 + 1 0.380605600801855 0.508495087814503 0.177384268184286 + 6 0.408227975819930 -0.512248759699535 1.073993731876213 + Velocity (bohr/fs) + 1 0.033556945175268 0.042915069797370 0.029804065002922 + 1 0.033118458794684 0.040402817299853 0.034943323804351 + 1 -0.000428448434745 -0.018496949180481 0.014756450961732 + 1 -0.024040670979997 -0.030625332565879 -0.009236771470461 + 6 0.015775406128979 0.016229428073928 0.013106078553502 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1140000000E+03, Etot,Ep,Ek (eV) = -0.2193431640E+03 -0.2196157156E+03 0.2725515541E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1140000000E+03 0.42171E+03 0.30000E+03 0.43714E+03 0.10000E+03 0.49854E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.649377725992303 0.588002421298207 0.443719238956973 1 1 1 + 1 0.529001256692148 0.642415307209242 0.557168777267764 1 1 1 + 1 0.648411451126651 0.508798038741140 0.615801279670787 1 1 1 + 1 0.522010259118889 0.475433752562421 0.496991632763994 1 1 1 + 6 0.592207196962998 0.554524963414542 0.533260783930470 1 1 1 + Force (eV/Angstrom) + 1 -0.252016736683226 0.453091913733719 -0.672510938743050 + 1 -0.330615526793540 0.402573014127413 -0.531100568840652 + 1 -0.154026338369357 -0.597154479144270 0.158183133314918 + 1 -0.311999002254442 -0.391001988606836 -0.131993578619237 + 6 1.048535149747099 0.132528909060196 1.178554145916797 + Velocity (bohr/fs) + 1 0.038482008813820 0.035397688438965 0.042545883550860 + 1 0.038902378879832 0.035104506894383 0.045250520172754 + 1 0.002635252833995 -0.008028650414359 0.012483232890766 + 1 -0.024661162027795 -0.031687962367967 -0.009647293448300 + 6 0.014669699392215 0.016517641572449 0.011396358339112 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1150000000E+03, Etot,Ep,Ek (eV) = -0.2193411023E+03 -0.2196016621E+03 0.2605598311E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1150000000E+03 0.40316E+03 0.30000E+03 0.43680E+03 0.10000E+03 0.50257E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.651534720875144 0.589658737474898 0.446292532460641 1 1 1 + 1 0.531218113814715 0.644080287124672 0.559817515275412 1 1 1 + 1 0.648624619379110 0.508658977722004 0.616386157795642 1 1 1 + 1 0.520854568684614 0.473944030529042 0.496544291826325 1 1 1 + 6 0.592941369184805 0.555393716286673 0.533816516137855 1 1 1 + Force (eV/Angstrom) + 1 -0.258020555276560 0.457918354420746 -0.479157660427930 + 1 -0.288600519637731 0.526853114317848 -0.434772974843084 + 1 -0.131798414559824 -0.582538113914431 0.186497516656989 + 1 -0.790567578240881 -1.030845076392557 -0.340613691956253 + 6 1.468275889421016 0.633037156284168 1.073272993427920 + Velocity (bohr/fs) + 1 0.043094882508258 0.027158339341207 0.052961792092394 + 1 0.044502685870682 0.026698601274513 0.053986063106668 + 1 0.005220305936564 0.002640712426019 0.009365875928243 + 1 -0.014689341426227 -0.018828508702439 -0.005372943943657 + 6 0.012759399170903 0.015936564566151 0.009687185176844 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1160000000E+03, Etot,Ep,Ek (eV) = -0.2193397922E+03 -0.2195962931E+03 0.2565008860E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1160000000E+03 0.39688E+03 0.30000E+03 0.43640E+03 0.10000E+03 0.50654E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.653938691936277 0.590876736150009 0.449324473639280 1 1 1 + 1 0.533711218127422 0.645240965479490 0.562882416125732 1 1 1 + 1 0.648963944513521 0.509077519708297 0.616792521290624 1 1 1 + 1 0.520455606174387 0.473441029019175 0.496422984866156 1 1 1 + 6 0.593557593615615 0.556211616771497 0.534286031456695 1 1 1 + Force (eV/Angstrom) + 1 -0.296349672215289 0.399567116741357 -0.208404764584443 + 1 -0.191779044099402 0.542385733779626 -0.330753563302959 + 1 -0.126980583251322 -0.514844140241502 0.167610060616412 + 1 -1.024318676339740 -1.373015677184747 -0.431670584194010 + 6 1.635820877124754 0.951477158252346 0.808480190875733 + Velocity (bohr/fs) + 1 0.048108711653084 0.019403078626667 0.059180236652470 + 1 0.048847329464082 0.017028202985582 0.060909629845560 + 1 0.007560752116664 0.012565645000042 0.006163260052982 + 1 0.001724832976555 0.002912462418828 0.001611741055341 + 6 0.010403339598760 0.014733892613976 0.008258904122570 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1170000000E+03, Etot,Ep,Ek (eV) = -0.2193401521E+03 -0.2196187121E+03 0.2785599943E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1170000000E+03 0.43101E+03 0.30000E+03 0.43635E+03 0.10000E+03 0.51085E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.656626327643445 0.591712270880112 0.452555898972350 1 1 1 + 1 0.536387892525612 0.645882474516398 0.566263912880335 1 1 1 + 1 0.649424814922243 0.509988868316283 0.617038449148336 1 1 1 + 1 0.521037117145295 0.474252272276837 0.496714871153523 1 1 1 + 6 0.594042411230910 0.556953084325828 0.534690600907210 1 1 1 + Force (eV/Angstrom) + 1 -0.332536207369231 0.301002463347642 0.071062914771666 + 1 -0.054604904011495 0.456805115730658 -0.225638833569532 + 1 -0.141622837184815 -0.394717564619913 0.099783928483585 + 1 -1.021969813515150 -1.426421082366458 -0.408215604345411 + 6 1.544729336382805 1.069684632183124 0.469656410614463 + Velocity (bohr/fs) + 1 0.053796474443118 0.013066994896989 0.060422382307570 + 1 0.051075672471326 0.007991332038914 0.065941747872570 + 1 0.009990052232357 0.020791893017517 0.003744898262944 + 1 0.020231852943295 0.028231097724407 0.009207830530579 + 6 0.007989250625768 0.013199798176416 0.007288777802121 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1180000000E+03, Etot,Ep,Ek (eV) = -0.2193420224E+03 -0.2196636820E+03 0.3216596127E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1180000000E+03 0.49769E+03 0.30000E+03 0.43696E+03 0.10000E+03 0.51583E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.659632265594215 0.592259687332295 0.455719303185591 1 1 1 + 1 0.539116834505716 0.646086731639067 0.569861390166914 1 1 1 + 1 0.650021246108474 0.511278038898609 0.617188864254030 1 1 1 + 1 0.522596853275830 0.476428879728766 0.497397499681455 1 1 1 + 6 0.594403139487912 0.557608623247578 0.535057442477999 1 1 1 + Force (eV/Angstrom) + 1 -0.315805360027422 0.196565684142948 0.276461588400847 + 1 0.095971194703427 0.297419667096406 -0.123951809592714 + 1 -0.167661045671677 -0.234884018169690 -0.000616087746121 + 1 -0.775780542412000 -1.182969445116307 -0.265041795080503 + 6 1.157202779868748 0.930069313197747 0.121161647529248 + Velocity (bohr/fs) + 1 0.059660198151952 0.008566894502506 0.057279304999052 + 1 0.050701547917735 0.001169980511799 0.069103511741773 + 1 0.012787274141092 0.026486128762647 0.002848005562973 + 1 0.036491047038999 0.051830918977650 0.015296897734790 + 6 0.005938440517532 0.011681952638956 0.006840337355197 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1190000000E+03, Etot,Ep,Ek (eV) = -0.2193447045E+03 -0.2197021559E+03 0.3574514158E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1190000000E+03 0.55307E+03 0.30000E+03 0.43812E+03 0.10000E+03 0.52136E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.662940491092659 0.592618951947500 0.458618079542053 1 1 1 + 1 0.541753913266363 0.646006299921153 0.573577513598538 1 1 1 + 1 0.650778161734654 0.512792039464296 0.617339869076294 1 1 1 + 1 0.524899163242600 0.479737820503048 0.498333825088563 1 1 1 + 6 0.594670908708669 0.558189448948360 0.535414551035543 1 1 1 + Force (eV/Angstrom) + 1 -0.200963599489991 0.117720300503799 0.353429681674210 + 1 0.228411086893342 0.112728471390003 -0.022596983053546 + 1 -0.184518385215201 -0.055428162577228 -0.100336652354450 + 1 -0.260753267236574 -0.616410841463247 0.014070650740284 + 6 0.410369935327946 0.447028117044674 -0.236833833959276 + Velocity (bohr/fs) + 1 0.064333954320448 0.005724432639499 0.051582449267346 + 1 0.047767773236339 -0.002539476793915 0.070428926728493 + 1 0.015972451495905 0.029111767010776 0.003761041230231 + 1 0.045865654777093 0.068104854474324 0.017566728211972 + 6 0.004748627512837 0.010636713451420 0.006928134412623 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1200000000E+03, Etot,Ep,Ek (eV) = -0.2193455344E+03 -0.2196952871E+03 0.3497527485E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1200000000E+03 0.54116E+03 0.30000E+03 0.43915E+03 0.10000E+03 0.52677E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.666441078093948 0.592865535191662 0.461178554510155 1 1 1 + 1 0.544172357905941 0.645817964989795 0.577315266766247 1 1 1 + 1 0.651711697574507 0.514359095631496 0.617586915715516 1 1 1 + 1 0.527451065127929 0.483636787113527 0.499256682128617 1 1 1 + 6 0.594905712580263 0.558734364518561 0.535790684646723 1 1 1 + Force (eV/Angstrom) + 1 0.014062099915013 0.071704781074695 0.314752912858400 + 1 0.320914472176849 -0.049359899656701 0.087463594855060 + 1 -0.170427061701685 0.122807528498210 -0.165991885107599 + 1 0.500509225704535 0.240444306394660 0.424028941721521 + 6 -0.672796303550947 -0.381397070195642 -0.652374449889806 + Velocity (bohr/fs) + 1 0.066024326817579 0.004011236389627 0.045539279558015 + 1 0.042799569026446 -0.003112594136922 0.069842260827894 + 1 0.019182645222626 0.028502375286868 0.006169766874225 + 1 0.043697256561245 0.071505166896466 0.013604472672097 + 6 0.004947813364095 0.010586898427023 0.007603057859396 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1210000000E+03, Etot,Ep,Ek (eV) = -0.2193418523E+03 -0.2196365080E+03 0.2946556738E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1210000000E+03 0.45591E+03 0.30000E+03 0.43932E+03 0.10000E+03 0.53133E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.669928204912997 0.593043482924300 0.463437749328539 1 1 1 + 1 0.546283624577422 0.645676877144488 0.580969300152896 1 1 1 + 1 0.652808365473090 0.515808600954651 0.617992849081291 1 1 1 + 1 0.529523881710802 0.487305601456401 0.499773660468814 1 1 1 + 6 0.595194562723655 0.559309918024212 0.536219224025662 1 1 1 + Force (eV/Angstrom) + 1 0.280297968975111 0.043127982320477 0.222069446206201 + 1 0.365424657674900 -0.156253443446984 0.212818067555729 + 1 -0.111761001184169 0.283758888050067 -0.177151916223158 + 1 1.285909657995734 1.128029561943207 0.852935055349216 + 6 -1.825510326502739 -1.295274401099724 -1.100398813606257 + Velocity (bohr/fs) + 1 0.063362078703802 0.002972667167581 0.040684156652786 + 1 0.036592188179076 -0.001252988189318 0.067126456702799 + 1 0.021734807412901 0.024825311751512 0.009273224287086 + 1 0.027540546442651 0.059128430512103 0.002055368864026 + 6 0.006844068440073 0.011859519149372 0.008933441070951 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1220000000E+03, Etot,Ep,Ek (eV) = -0.2193384738E+03 -0.2195841338E+03 0.2456600244E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1220000000E+03 0.38010E+03 0.30000E+03 0.43873E+03 0.10000E+03 0.53513E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.673147031708094 0.593180148735660 0.465484380217352 1 1 1 + 1 0.548045108320524 0.645685354430789 0.584419624990277 1 1 1 + 1 0.654012010526749 0.516986493476832 0.618568351507947 1 1 1 + 1 0.530365831037299 0.489894670699465 0.499474213001089 1 1 1 + 6 0.595630057589613 0.559989521971232 0.536736159332245 1 1 1 + Force (eV/Angstrom) + 1 0.525621916686851 0.011303416610776 0.136073064568228 + 1 0.361279674463262 -0.192898272306296 0.348444732884174 + 1 -0.006866012857238 0.412493635414374 -0.128470859357869 + 1 1.610202599078671 1.506451326462338 1.031143764063842 + 6 -2.497606894331034 -1.738570800283421 -1.381569920334278 + Velocity (bohr/fs) + 1 0.056073186893344 0.002480379305028 0.037445048076111 + 1 0.030019736810916 0.001904805937416 0.062050289825143 + 1 0.022807692555120 0.018528272298115 0.012037334449465 + 1 0.001347559660325 0.035301687291174 -0.014984596176417 + 6 0.010125384222305 0.014162256649104 0.010817295419947 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1230000000E+03, Etot,Ep,Ek (eV) = -0.2193413848E+03 -0.2195874347E+03 0.2460498648E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1230000000E+03 0.38071E+03 0.30000E+03 0.43815E+03 0.10000E+03 0.53894E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.675862735439716 0.593305994964708 0.467400762547403 1 1 1 + 1 0.549460776695551 0.645878473123054 0.587536420011083 1 1 1 + 1 0.655222227698718 0.517769548845301 0.619266825694865 1 1 1 + 1 0.529666501283254 0.491041771138939 0.498187759107283 1 1 1 + 6 0.596266187239599 0.560808786718285 0.537364077269126 1 1 1 + Force (eV/Angstrom) + 1 0.684245215162882 -0.043347966070304 0.110751348638659 + 1 0.331549350808683 -0.186475334788497 0.478495563827892 + 1 0.117720825122249 0.509658829842127 -0.052317678060853 + 1 1.200797950309912 1.107310131492593 0.781250269541200 + 6 -2.340944988637844 -1.391746479962377 -1.315283429741711 + Velocity (bohr/fs) + 1 0.045130919819441 0.002770196268576 0.035212721419266 + 1 0.023753660122406 0.005335932563093 0.054571285443099 + 1 0.021805100675154 0.010188151063259 0.013672420161159 + 1 -0.024075660746754 0.011662334516387 -0.031376230461525 + 6 0.013797923236565 0.016538218014565 0.012864250662642 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1240000000E+03, Etot,Ep,Ek (eV) = -0.2193446739E+03 -0.2196075526E+03 0.2628787646E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1240000000E+03 0.40674E+03 0.30000E+03 0.43783E+03 0.10000E+03 0.54300E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.677923482561099 0.593473333682543 0.469211134157501 1 1 1 + 1 0.550559087441880 0.646250085212802 0.590195201112968 1 1 1 + 1 0.656319762997481 0.518064760949140 0.620015378140745 1 1 1 + 1 0.527817772837498 0.491128959029322 0.496153495777695 1 1 1 + 6 0.597090366895886 0.561739851586912 0.538097652988848 1 1 1 + Force (eV/Angstrom) + 1 0.732676191877002 -0.119587003673904 0.150071474455590 + 1 0.282912238010710 -0.148926125417088 0.588751557367948 + 1 0.244370778935043 0.564636070338104 0.036517693418014 + 1 0.337030659376097 0.260515341020685 0.242808992217399 + 6 -1.600162116804717 -0.563935588717108 -1.019209662887751 + Velocity (bohr/fs) + 1 0.032316014735727 0.004243810938886 0.032853790496907 + 1 0.018196353345061 0.008369366779076 0.044918900708815 + 1 0.018530275752226 0.000472024883410 0.013815318209362 + 1 -0.037984073429513 -0.000708537653554 -0.040638016030106 + 6 0.016789287172346 0.018022612285917 0.014636168618380 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1250000000E+03, Etot,Ep,Ek (eV) = -0.2193435658E+03 -0.2195953253E+03 0.2517594856E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1250000000E+03 0.38954E+03 0.30000E+03 0.43735E+03 0.10000E+03 0.54690E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.679282915147281 0.593755140571758 0.470877857990421 1 1 1 + 1 0.551386595797052 0.646764248756499 0.592290431727774 1 1 1 + 1 0.657183387625820 0.517819505807535 0.620728976005775 1 1 1 + 1 0.525646440077791 0.490966782743106 0.493886816713288 1 1 1 + 6 0.598043088870599 0.562716217857975 0.538913102646000 1 1 1 + Force (eV/Angstrom) + 1 0.669307499822571 -0.208780087855878 0.244114696273340 + 1 0.226437793848146 -0.101203564368955 0.661341950139355 + 1 0.351885919388419 0.575115016571921 0.117986770198056 + 1 -0.497946557524432 -0.524471265106694 -0.300162037986147 + 6 -0.748172206723142 0.252376499127895 -0.726520550852173 + Velocity (bohr/fs) + 1 0.019636209173625 0.007213624994670 0.029288696245309 + 1 0.013589695360907 0.010631586982188 0.033612818688401 + 1 0.013137617446282 -0.009836099424151 0.012417950630318 + 1 -0.036528719624435 0.001678729626508 -0.040119304241198 + 6 0.018571710845851 0.018259090666110 0.015961206041436 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1260000000E+03, Etot,Ep,Ek (eV) = -0.2193408358E+03 -0.2195625216E+03 0.2216857804E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1260000000E+03 0.34301E+03 0.30000E+03 0.43641E+03 0.10000E+03 0.55033E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.680001689440825 0.594236790873243 0.472310916274152 1 1 1 + 1 0.551997358858868 0.647375283921648 0.593752628640225 1 1 1 + 1 0.657710188548495 0.517023753017711 0.621329637436103 1 1 1 + 1 0.523951739645457 0.491306628121567 0.491907451475220 1 1 1 + 6 0.599055912124442 0.563672310520524 0.539786914287235 1 1 1 + Force (eV/Angstrom) + 1 0.520746049601993 -0.297046199009077 0.362738499175192 + 1 0.168906659283618 -0.060298570844661 0.683926491653168 + 1 0.426189096955451 0.539613558004577 0.182625532399662 + 1 -1.063316381214855 -1.021077805709171 -0.688403385786092 + 6 -0.047604724877320 0.833912208999674 -0.545376588364679 + Velocity (bohr/fs) + 1 0.008873139885066 0.011788413562911 0.023800201216027 + 1 0.010014125384277 0.012092242826116 0.021445956568855 + 1 0.006100559898195 -0.019917915399495 0.009699156132863 + 1 -0.022408362439302 0.015656967619330 -0.031178531653712 + 6 0.019175718387495 0.017434579994768 0.016926596509262 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1270000000E+03, Etot,Ep,Ek (eV) = -0.2193392015E+03 -0.2195491861E+03 0.2099845798E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1270000000E+03 0.32490E+03 0.30000E+03 0.43529E+03 0.10000E+03 0.55358E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.680222007830134 0.595002772533247 0.473396762808997 1 1 1 + 1 0.552446445184683 0.648044036622393 0.594560174023225 1 1 1 + 1 0.657829043079910 0.515711484424842 0.621755490483423 1 1 1 + 1 0.523274841131529 0.492623844833576 0.490587023030629 1 1 1 + 6 0.600072559504377 0.564561414340142 0.540704536471382 1 1 1 + Force (eV/Angstrom) + 1 0.330764327423056 -0.368002209186355 0.464881157826683 + 1 0.118156527895921 -0.043560284603141 0.645685202683068 + 1 0.455176626082252 0.466250378155211 0.220048207922676 + 1 -1.317030651613462 -1.210814537179544 -0.881749169541995 + 6 0.419241643500670 1.154342877801378 -0.451328798639281 + Velocity (bohr/fs) + 1 0.001171919051533 0.017803237098470 0.016315052571084 + 1 0.007417871648215 0.013031561949996 0.009420697033316 + 1 -0.001870678329029 -0.029015139003413 0.006057298697231 + 1 -0.000880053853914 0.035842623922554 -0.016977775095509 + 6 0.018893639964902 0.015925462276659 0.017683111993240 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1280000000E+03, Etot,Ep,Ek (eV) = -0.2193398354E+03 -0.2195796739E+03 0.2398384669E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1280000000E+03 0.37109E+03 0.30000E+03 0.43465E+03 0.10000E+03 0.55729E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.680125720011789 0.596121004342976 0.474037627076452 1 1 1 + 1 0.552782432584450 0.648754485042322 0.594749672275956 1 1 1 + 1 0.657512204480452 0.513952922952706 0.621970714321862 1 1 1 + 1 0.523858598756726 0.495100048071653 0.490110601141535 1 1 1 + 6 0.601055528863648 0.565357788861763 0.541658414263345 1 1 1 + Force (eV/Angstrom) + 1 0.158434630801461 -0.398259294742480 0.499464653989955 + 1 0.075389285999949 -0.050630185016929 0.547817981324900 + 1 0.434603364012075 0.361191876700522 0.227185555287434 + 1 -1.289398678518307 -1.140133700121475 -0.890814919989566 + 6 0.625273765432763 1.228646803099262 -0.388948431960894 + Velocity (bohr/fs) + 1 -0.003252488812976 0.024733451006852 0.007593326733005 + 1 0.005667406716213 0.013883438364576 -0.001373571402592 + 1 -0.009918016778286 -0.036498683189807 0.002012431990232 + 1 0.022692985770652 0.057105044243154 -0.000946370354718 + 6 0.018100835902222 0.014116734627278 0.018320895980436 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1290000000E+03, Etot,Ep,Ek (eV) = -0.2193424033E+03 -0.2196449167E+03 0.3025134566E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1290000000E+03 0.46807E+03 0.30000E+03 0.43498E+03 0.10000E+03 0.56197E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.679877779238576 0.597620448256057 0.474200405901053 1 1 1 + 1 0.553046257680246 0.649513396460048 0.594414801486529 1 1 1 + 1 0.656779365389088 0.511848630152140 0.621968477112874 1 1 1 + 1 0.525676563313906 0.498667582439132 0.490486863505715 1 1 1 + 6 0.601988269475084 0.566055465190908 0.542643536597762 1 1 1 + Force (eV/Angstrom) + 1 0.048948209531589 -0.373326162894290 0.429851055600522 + 1 0.040129266521269 -0.082525776070876 0.397062046057363 + 1 0.364269833615347 0.238566980631279 0.200368254525127 + 1 -0.967434589456759 -0.816378117330817 -0.694773731445482 + 6 0.516710402327601 1.036709744461614 -0.335764959267191 + Velocity (bohr/fs) + 1 -0.005128098428058 0.031711815759097 -0.000811580237867 + 1 0.004622635087658 0.015087726050677 -0.009919245006110 + 1 -0.017143177009936 -0.041923015683929 -0.001854445497614 + 1 0.043104212515605 0.074800107011806 0.013393993174974 + 6 0.017234051477624 0.012397292425694 0.018870965147372 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1300000000E+03, Etot,Ep,Ek (eV) = -0.2193455352E+03 -0.2197050753E+03 0.3595400708E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1300000000E+03 0.55631E+03 0.30000E+03 0.43620E+03 0.10000E+03 0.56753E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.679582985447349 0.599477238384712 0.473951733123150 1 1 1 + 1 0.553271671212776 0.650351301199692 0.593699864595099 1 1 1 + 1 0.655697848762024 0.509515982052206 0.621774448262709 1 1 1 + 1 0.528420552146153 0.503016550468918 0.491528160331148 1 1 1 + 6 0.602879502321542 0.566669861786901 0.543655631203213 1 1 1 + Force (eV/Angstrom) + 1 0.013144026591867 -0.288167548727151 0.254635418415142 + 1 0.007843081363446 -0.121989314020927 0.212104172381183 + 1 0.252814062906446 0.110322706596813 0.141965755810124 + 1 -0.340725137102913 -0.247373979531578 -0.274776492511065 + 6 0.068184480196998 0.554607921647870 -0.333801597213657 + Velocity (bohr/fs) + 1 -0.005689672350510 0.037694489946801 -0.007002205315599 + 1 0.004188764103896 0.016937399190410 -0.015428659452607 + 1 -0.022724200433907 -0.045078439975143 -0.004950579007614 + 1 0.054935456398935 0.084420882085260 0.022162788700376 + 6 0.016790106816645 0.011189456619812 0.019379176976200 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1310000000E+03, Etot,Ep,Ek (eV) = -0.2193460739E+03 -0.2197140735E+03 0.3679996270E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1310000000E+03 0.56939E+03 0.30000E+03 0.43753E+03 0.10000E+03 0.57323E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.679275610249763 0.601609861265592 0.473459324405563 1 1 1 + 1 0.553489577381177 0.651305973591965 0.592781902491827 1 1 1 + 1 0.654374339589024 0.507077733526660 0.621444530394784 1 1 1 + 1 0.531490681630721 0.507602303819967 0.492832472046741 1 1 1 + 6 0.603765257853500 0.567239706279505 0.544694540361232 1 1 1 + Force (eV/Angstrom) + 1 0.021279673391997 -0.156871786409139 0.013259612197334 + 1 -0.027282592008043 -0.148648615125602 0.015568887725367 + 1 0.116298407452497 -0.010943328158525 0.060391161660376 + 1 0.531950064306957 0.490433976253325 0.343501032106006 + 6 -0.645258685194018 -0.167941857581662 -0.428179272913475 + Velocity (bohr/fs) + 1 -0.006001006801194 0.041719509831430 -0.009425098619802 + 1 0.004364578713335 0.019385099787517 -0.017487777651321 + 1 -0.026062523399008 -0.045977245862074 -0.006780733226143 + 1 0.053205982004954 0.082222601522795 0.021541230971447 + 6 0.017228115457089 0.010895970833130 0.019957532761432 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1320000000E+03, Etot,Ep,Ek (eV) = -0.2193419970E+03 -0.2196688708E+03 0.3268737910E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1320000000E+03 0.50576E+03 0.30000E+03 0.43821E+03 0.10000E+03 0.57828E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.678947866239296 0.603892641153335 0.472954223643567 1 1 1 + 1 0.553733598330630 0.652402931806516 0.591849037915431 1 1 1 + 1 0.652939510074962 0.504649959908290 0.621056806363727 1 1 1 + 1 0.534051630775821 0.511718615854490 0.493807986035122 1 1 1 + 6 0.604702847538079 0.567823041677504 0.545767845506923 1 1 1 + Force (eV/Angstrom) + 1 0.026493577181474 -0.005633868014294 -0.231264612031295 + 1 -0.068407746903855 -0.142030737831218 -0.169657347780241 + 1 -0.023811615662639 -0.116945047114996 -0.029433898476702 + 1 1.364218260774864 1.148980937718129 0.960181180508777 + 6 -1.303682089403697 -0.876704967699181 -0.522614529811208 + Velocity (bohr/fs) + 1 -0.006433077111232 0.043189241692813 -0.007453420186003 + 1 0.005230020229351 0.022014058810530 -0.016094172487134 + 1 -0.026898991429201 -0.044820599217949 -0.007060716567053 + 1 0.036056677189641 0.067395423098509 0.009750482570738 + 6 0.018707392977371 0.011688874642940 0.020679200611541 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1330000000E+03, Etot,Ep,Ek (eV) = -0.2193391805E+03 -0.2196293115E+03 0.2901309348E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1330000000E+03 0.44891E+03 0.30000E+03 0.43832E+03 0.10000E+03 0.58277E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.678594762689413 0.606180813755583 0.472670488384767 1 1 1 + 1 0.554043098884520 0.653635841239341 0.591078568630871 1 1 1 + 1 0.651527472938155 0.502334125591717 0.620697256335127 1 1 1 + 1 0.535306756002969 0.514735128221406 0.493864418680635 1 1 1 + 6 0.605745163060435 0.568476803495390 0.546883132700932 1 1 1 + Force (eV/Angstrom) + 1 -0.009144798393826 0.136739337782753 -0.421084133357059 + 1 -0.112362830758170 -0.095211249888216 -0.328016723618818 + 1 -0.146954599266104 -0.206152897638930 -0.108120605191068 + 1 1.662093582253164 1.350026922698895 1.201206070715260 + 6 -1.401328201109264 -1.177556688771101 -0.336991555375804 + Velocity (bohr/fs) + 1 -0.006589982746490 0.042003499037864 -0.001553454801828 + 1 0.006864943509610 0.024159720199645 -0.011593114096797 + 1 -0.025354549496893 -0.041898440321773 -0.005816647630285 + 1 0.008686140736850 0.044793923554789 -0.009797512354013 + 6 0.020760539469579 0.013248092413332 0.021331655511500 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1340000000E+03, Etot,Ep,Ek (eV) = -0.2193423256E+03 -0.2196336616E+03 0.2913360046E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1340000000E+03 0.45078E+03 0.30000E+03 0.43844E+03 0.10000E+03 0.58728E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.678250412501666 0.608338100045182 0.472789813067780 1 1 1 + 1 0.554460152662195 0.654959886475679 0.590622075559286 1 1 1 + 1 0.650256100118850 0.500215619952111 0.620441198890038 1 1 1 + 1 0.534970932321144 0.516459400558828 0.492771061983321 1 1 1 + 6 0.606900048411782 0.569225159395501 0.548025490699432 1 1 1 + Force (eV/Angstrom) + 1 -0.095132026171812 0.249880460330594 -0.522677595243027 + 1 -0.155545246738432 -0.004305649424794 -0.445141980661501 + 1 -0.232672217138397 -0.289381201702722 -0.151509412643162 + 1 1.207795252036735 0.977129956578373 0.870394750947356 + 6 -0.731319369696658 -0.929874664988136 0.252807522687096 + Velocity (bohr/fs) + 1 -0.005646883430889 0.038506836490674 0.006982104696082 + 1 0.009287954812299 0.025059769851366 -0.004600520604474 + 1 -0.021921132798348 -0.037416736243299 -0.003468504664205 + 1 -0.017269676452100 0.023746676774070 -0.028533461835086 + 6 0.022379253414762 0.014847666842573 0.021395552551752 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1350000000E+03, Etot,Ep,Ek (eV) = -0.2193448854E+03 -0.2196396594E+03 0.2947740428E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1350000000E+03 0.45609E+03 0.30000E+03 0.43862E+03 0.10000E+03 0.59184E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.677997122284826 0.610256201820755 0.473409442522303 1 1 1 + 1 0.555026093688601 0.656288053061337 0.590591670498650 1 1 1 + 1 0.649207440156364 0.498374108768197 0.620330165610447 1 1 1 + 1 0.533479012160150 0.517248368257003 0.490844567131705 1 1 1 + 6 0.608113681240215 0.570048212880331 0.549147540464948 1 1 1 + Force (eV/Angstrom) + 1 -0.233455760224320 0.316893561941710 -0.518300275639264 + 1 -0.187561116214649 0.105538800130350 -0.523466422724143 + 1 -0.280301989388535 -0.368962613465535 -0.156590782006391 + 1 0.364693430854940 0.352155873047837 0.219882681158964 + 6 0.334321297244656 -0.403959958622477 0.977773734537154 + Velocity (bohr/fs) + 1 -0.002675073369009 0.033380825080833 0.016396905364154 + 1 0.012391073625394 0.024144198097582 0.004159756917627 + 1 -0.017281697093322 -0.031462550314627 -0.000681988255397 + 1 -0.031491561389649 0.011724364420576 -0.038394137055279 + 6 0.022680581362655 0.015860068861248 0.020461521505545 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1360000000E+03, Etot,Ep,Ek (eV) = -0.2193434400E+03 -0.2196081127E+03 0.2646727477E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1360000000E+03 0.40952E+03 0.30000E+03 0.43833E+03 0.10000E+03 0.59594E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.677967294928915 0.611870974426410 0.474525186796625 1 1 1 + 1 0.555771567417854 0.657515198356307 0.591062325271833 1 1 1 + 1 0.648427084066153 0.496885767028899 0.620369020361498 1 1 1 + 1 0.531638008997980 0.517700253851019 0.488707601512723 1 1 1 + 6 0.609300457768155 0.570903716795707 0.550191044874706 1 1 1 + Force (eV/Angstrom) + 1 -0.397380234157771 0.337275582509898 -0.430723278617796 + 1 -0.211861885760454 0.221965889491108 -0.561006413984010 + 1 -0.288707265904128 -0.455474377893845 -0.118785096365442 + 1 -0.423589354923125 -0.201897110733166 -0.403994489494239 + 6 1.322960043993959 0.097790994511473 1.509242572099581 + Velocity (bohr/fs) + 1 0.003030326627936 0.027464395663371 0.024980053808089 + 1 0.016003530768840 0.021182183767699 0.013967934279641 + 1 -0.012135469813459 -0.024006186299459 0.001808563250245 + 1 -0.030958895517709 0.010365395766781 -0.036728995053129 + 6 0.021422678062138 0.016092456049161 0.018573835967362 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1370000000E+03, Etot,Ep,Ek (eV) = -0.2193407582E+03 -0.2195556399E+03 0.2148816435E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1370000000E+03 0.33248E+03 0.30000E+03 0.43727E+03 0.10000E+03 0.59926E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.678317838243304 0.613162908278731 0.476053217561613 1 1 1 + 1 0.556719834443226 0.658529878845755 0.592069972998834 1 1 1 + 1 0.647923077343153 0.495833403427242 0.620521575701664 1 1 1 + 1 0.530202463765053 0.518345394500874 0.486957337701120 1 1 1 + 6 0.610380959844616 0.571751365081317 0.551113310606678 1 1 1 + Force (eV/Angstrom) + 1 -0.563498877176742 0.312884431151855 -0.288558517683570 + 1 -0.221933962786601 0.310062953418475 -0.567740981733428 + 1 -0.278482735239733 -0.530397540648439 -0.065859222780720 + 1 -0.952271498792894 -0.556747378878378 -0.830525360558310 + 6 2.022705319926942 0.460034630353070 1.746499157422024 + Velocity (bohr/fs) + 1 0.011720698971452 0.021584225582726 0.031485374358861 + 1 0.019926862435099 0.016370414328822 0.024176539123735 + 1 -0.007005696212060 -0.015089774282498 0.003478521380843 + 1 -0.018515349841027 0.017226719957630 -0.025563764135039 + 6 0.018883264023630 0.015669057391873 0.016102675419490 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1380000000E+03, Etot,Ep,Ek (eV) = -0.2193389637E+03 -0.2195218982E+03 0.1829344958E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1380000000E+03 0.28305E+03 0.30000E+03 0.43573E+03 0.10000E+03 0.60209E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.679207760286678 0.614155350484078 0.477857455312650 1 1 1 + 1 0.557880535714016 0.659247768394715 0.593621059979264 1 1 1 + 1 0.647685633110092 0.495288734096008 0.620737171209812 1 1 1 + 1 0.529678428761290 0.519523451374254 0.486002049232882 1 1 1 + 6 0.611298976365029 0.572562058412599 0.551895278647268 1 1 1 + Force (eV/Angstrom) + 1 -0.691007316833687 0.262144925418179 -0.147808684603732 + 1 -0.219118198590069 0.351111994024814 -0.550201410548435 + 1 -0.265774065819937 -0.572630348628190 -0.023671690432655 + 1 -1.206211165391762 -0.716792315667459 -1.037981903633671 + 6 2.389803649846066 0.670797411977501 1.753611904470268 + Velocity (bohr/fs) + 1 0.023066690162849 0.016383551368770 0.035431961834479 + 1 0.023915821566444 0.010390623104610 0.034287421474000 + 1 -0.002083334807897 -0.005113781517099 0.004288255886361 + 1 0.001006375449408 0.028744853726279 -0.008664631183922 + 6 0.015534098460416 0.014810737610565 0.013446034602164 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1390000000E+03, Etot,Ep,Ek (eV) = -0.2193390846E+03 -0.2195337819E+03 0.1946973116E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1390000000E+03 0.30125E+03 0.30000E+03 0.43438E+03 0.10000E+03 0.60510E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.680759111595257 0.614896868681570 0.479803174908040 1 1 1 + 1 0.559250975992708 0.659629575036079 0.595698797410170 1 1 1 + 1 0.647702586682646 0.495292184099403 0.620975425159380 1 1 1 + 1 0.530308973955694 0.521387618804072 0.486040312628842 1 1 1 + 6 0.612025018023327 0.573318866044662 0.552536377623747 1 1 1 + Force (eV/Angstrom) + 1 -0.738103685275010 0.209556534798968 -0.061439561450812 + 1 -0.203960708496873 0.334351708763982 -0.513470134773198 + 1 -0.260918796296981 -0.558907108012823 -0.012294539781806 + 1 -1.204355459307242 -0.706490089717485 -1.036325492370623 + 6 2.415572745861475 0.715675884925677 1.620010894397106 + Velocity (bohr/fs) + 1 0.035991840248890 0.012117394184258 0.037324442531573 + 1 0.027742227188028 0.004191159785102 0.043907468024092 + 1 0.002680175011888 0.005120057165468 0.004613541272077 + 1 0.022807995736889 0.041617288881615 0.010095797067194 + 6 0.011886740176719 0.013758381988828 0.010885400419063 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1400000000E+03, Etot,Ep,Ek (eV) = -0.2193412396E+03 -0.2195893275E+03 0.2480879181E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1400000000E+03 0.38386E+03 0.30000E+03 0.43388E+03 0.10000E+03 0.60894E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.683016972612636 0.615437800255080 0.481807704190384 1 1 1 + 1 0.560816646594243 0.659691341643626 0.598268026270578 1 1 1 + 1 0.647969290617472 0.495830617609867 0.621225447390146 1 1 1 + 1 0.532092323074294 0.523928035543458 0.487070542379183 1 1 1 + 6 0.612557014767164 0.574018182853435 0.553047339813425 1 1 1 + Force (eV/Angstrom) + 1 -0.671607053562450 0.177505714421825 -0.064783016348957 + 1 -0.183225337860513 0.269600221407815 -0.458693844582275 + 1 -0.266265856981238 -0.483000765292235 -0.036926335528896 + 1 -0.940200340601356 -0.532582045393372 -0.815437957153150 + 6 2.066448087872826 0.562638574179383 1.370347534318992 + Velocity (bohr/fs) + 1 0.048741530686156 0.008616730025605 0.038466023388414 + 1 0.031244010991390 -0.001271095652514 0.052699902847469 + 1 0.007448132683912 0.014543268951274 0.005058704173921 + 1 0.042203763833845 0.052823691526411 0.026843495792922 + 6 0.008484813986249 0.012788120671577 0.008615670082030 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1410000000E+03, Etot,Ep,Ek (eV) = -0.2193442383E+03 -0.2196559210E+03 0.3116826582E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1410000000E+03 0.48226E+03 0.30000E+03 0.43436E+03 0.10000E+03 0.61377E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.685917693045714 0.615808824113579 0.483874243500490 1 1 1 + 1 0.562557699710021 0.659495048065700 0.601276314928450 1 1 1 + 1 0.648490863098320 0.496831377398935 0.621510815352253 1 1 1 + 1 0.534775627960768 0.526978237551919 0.488881305874508 1 1 1 + 6 0.612923012062987 0.574672302450001 0.553448220876159 1 1 1 + Force (eV/Angstrom) + 1 -0.488293839264471 0.171241469892853 -0.148622265773641 + 1 -0.162222033986226 0.176512393708541 -0.383021926753442 + 1 -0.272173973036205 -0.353156141057943 -0.083837717335561 + 1 -0.387940150312153 -0.188514723579608 -0.349417358819206 + 6 1.315704047294289 0.189329973631294 0.961538030878572 + Velocity (bohr/fs) + 1 0.059231893647885 0.005462594557681 0.040396101105624 + 1 0.034368302331502 -0.005305822484193 0.060312539415412 + 1 0.012317884302232 0.022105630093347 0.006150917099278 + 1 0.054215717527487 0.059345427033158 0.037378667494245 + 6 0.005917705899161 0.012217364400667 0.006845731281720 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1420000000E+03, Etot,Ep,Ek (eV) = -0.2193459670E+03 -0.2196878178E+03 0.3418507507E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1420000000E+03 0.52894E+03 0.30000E+03 0.43531E+03 0.10000E+03 0.61906E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.689285806265294 0.616015936365292 0.486083043411387 1 1 1 + 1 0.564454031066892 0.659129797575126 0.604651230545832 1 1 1 + 1 0.649272959348754 0.498170176744447 0.621876432420878 1 1 1 + 1 0.537830267509427 0.530208885052143 0.491026530179816 1 1 1 + 6 0.613183317787421 0.575311213016492 0.553771860810356 1 1 1 + Force (eV/Angstrom) + 1 -0.221755105360408 0.177757198546671 -0.264833184518061 + 1 -0.144841045918735 0.082857905954062 -0.279926106065920 + 1 -0.263733045910051 -0.191989023338817 -0.128777576269879 + 1 0.438798593514830 0.309095553382926 0.354161600933104 + 6 0.194719792378683 -0.379889938014379 0.317105680606351 + Velocity (bohr/fs) + 1 0.065653710542563 0.002306184619787 0.044135470364573 + 1 0.037145438878486 -0.007651616510027 0.066308366758979 + 1 0.017164728698379 0.027036026023482 0.008073850010985 + 1 0.053755744152034 0.058254871211807 0.037335759671636 + 6 0.004771269813853 0.012362002490880 0.005875220056596 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1430000000E+03, Etot,Ep,Ek (eV) = -0.2193428693E+03 -0.2196674340E+03 0.3245646524E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1430000000E+03 0.50219E+03 0.30000E+03 0.43597E+03 0.10000E+03 0.62408E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.692866182528724 0.616052900182457 0.488545340520317 1 1 1 + 1 0.566489003656987 0.658685235849322 0.608294090241571 1 1 1 + 1 0.650307499749223 0.499692747166677 0.622365314837889 1 1 1 + 1 0.540464890910341 0.533143667603080 0.492832752506764 1 1 1 + 6 0.613427981513277 0.575980640449285 0.554070027388483 1 1 1 + Force (eV/Angstrom) + 1 0.066893721560402 0.173495969082728 -0.350786415424775 + 1 -0.127248166681495 0.007996491910107 -0.147773481226712 + 1 -0.226180375020700 -0.024402669619886 -0.147230274033272 + 1 1.317102473610489 0.816777392271686 1.110940383236558 + 6 -1.029041385315001 -0.974051962273349 -0.466708104926155 + Velocity (bohr/fs) + 1 0.067054306175228 -0.000870615435008 0.049703250413449 + 1 0.039606265157524 -0.008473320860941 0.070176562685914 + 1 0.021595598298678 0.028993113404894 0.010570117190252 + 1 0.037875042936141 0.048072263437514 0.024085100339501 + 6 0.005404533375888 0.013389666257255 0.005988770712501 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1440000000E+03, Etot,Ep,Ek (eV) = -0.2193392895E+03 -0.2196431411E+03 0.3038515705E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1440000000E+03 0.47014E+03 0.30000E+03 0.43632E+03 0.10000E+03 0.62878E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.696382528406338 0.615923794395799 0.491343408894392 1 1 1 + 1 0.568645777651115 0.658233019915466 0.612078398085141 1 1 1 + 1 0.651558539042843 0.501238675720495 0.622995125447116 1 1 1 + 1 0.541838789424418 0.535296634307434 0.493575587423089 1 1 1 + 6 0.613755308966786 0.576728314264855 0.554405685006553 1 1 1 + Force (eV/Angstrom) + 1 0.315936278048782 0.139350997271690 -0.359978187207188 + 1 -0.100754703360507 -0.041882236955424 0.009234298025329 + 1 -0.150781494465827 0.128640599031875 -0.124083460518909 + 1 1.747699465322250 1.045510335993587 1.495851329470796 + 6 -1.811001163923884 -1.268459602217746 -1.020848916433786 + Velocity (bohr/fs) + 1 0.063591919282197 -0.003700062544524 0.056131539854443 + 1 0.041668366219647 -0.008166851776424 0.071429537250544 + 1 0.025004912713471 0.028050365864416 0.013023929899214 + 1 0.010156394779179 0.031229381145163 0.000508783258410 + 6 0.007560171533030 0.015091768747777 0.007117850513445 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1450000000E+03, Etot,Ep,Ek (eV) = -0.2193420827E+03 -0.2196637780E+03 0.3216953236E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1450000000E+03 0.49775E+03 0.30000E+03 0.43693E+03 0.10000E+03 0.63376E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.699596461422105 0.615661302427134 0.494486046858474 1 1 1 + 1 0.570898993618845 0.657820893480721 0.615853866897909 1 1 1 + 1 0.652953905741775 0.502661470039957 0.623743708217094 1 1 1 + 1 0.541539797442283 0.536448842964150 0.492886599807868 1 1 1 + 6 0.614228115610084 0.577577884467290 0.554823348244617 1 1 1 + Force (eV/Angstrom) + 1 0.475895479993580 0.065845262948447 -0.275439403993862 + 1 -0.059138864730847 -0.073143219123574 0.175958461597372 + 1 -0.039833433766766 0.252358374816294 -0.058872937053477 + 1 1.373268229304788 0.808141008557540 1.193074527142748 + 6 -1.750168036458556 -1.047041600470506 -1.032277733880755 + Velocity (bohr/fs) + 1 0.056430443161385 -0.005555896315677 0.061878376679200 + 1 0.043114473878412 -0.007126539805316 0.069754618920590 + 1 0.026728870161430 0.024604539114535 0.014678622147986 + 1 -0.018070227090794 0.014464607939889 -0.023810370548177 + 6 0.010263156463464 0.016849271552361 0.008676206795836 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1460000000E+03, Etot,Ep,Ek (eV) = -0.2193460251E+03 -0.2196911961E+03 0.3451710277E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1460000000E+03 0.53407E+03 0.30000E+03 0.43790E+03 0.10000E+03 0.63910E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.702354869308141 0.615335783652779 0.497892334248769 1 1 1 + 1 0.573208817056411 0.657478779424285 0.619460909019490 1 1 1 + 1 0.654387400834120 0.503842707996185 0.624548643912066 1 1 1 + 1 0.539926318950802 0.536827502484047 0.491055606328748 1 1 1 + 6 0.614841514668787 0.578511564369235 0.555323935188836 1 1 1 + Force (eV/Angstrom) + 1 0.520637802484345 -0.044182461424679 -0.104730406844304 + 1 -0.000277747207343 -0.095776500805706 0.332190931210436 + 1 0.094121037274098 0.340323941697999 0.035166945521938 + 1 0.465654400319108 0.279088847133433 0.423660778422851 + 6 -1.082734810589510 -0.471508152726060 -0.681908091922341 + Velocity (bohr/fs) + 1 0.047417607753389 -0.005751818788155 0.065316704322060 + 1 0.043651848949887 -0.005598797922876 0.065158819743003 + 1 0.026237882811876 0.019244208193433 0.014893023617173 + 1 -0.034701791013705 0.004631495576961 -0.038432430306308 + 6 0.012413375471349 0.018001875337254 0.009977301519056 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1470000000E+03, Etot,Ep,Ek (eV) = -0.2193450742E+03 -0.2196685132E+03 0.3234390102E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1470000000E+03 0.50045E+03 0.30000E+03 0.43853E+03 0.10000E+03 0.64410E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.704614924903622 0.615052556142615 0.501398869139135 1 1 1 + 1 0.575518906352423 0.657228342227135 0.622749979394340 1 1 1 + 1 0.655730803669830 0.504698189322628 0.625319917956330 1 1 1 + 1 0.537867118047505 0.536939019346279 0.488819086554116 1 1 1 + 6 0.615541890691469 0.579483120902849 0.555879300362191 1 1 1 + Force (eV/Angstrom) + 1 0.458019061070232 -0.174563534403455 0.121202542882937 + 1 0.070662478429248 -0.114801839170824 0.461737273027130 + 1 0.235737026454857 0.386592302572250 0.143883382013566 + 1 -0.452041157540372 -0.242253488131717 -0.364942819315891 + 6 -0.317211411022783 0.152376023031745 -0.355839862786134 + Velocity (bohr/fs) + 1 0.038566450057792 -0.003773438646495 0.065167727209559 + 1 0.043015276134013 -0.003694287604888 0.057978382966454 + 1 0.023254584121644 0.012669840251887 0.013273658604283 + 1 -0.034824911755070 0.004298349626179 -0.038963486629493 + 6 0.013475957260506 0.018244101777179 0.010764968974695 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1480000000E+03, Etot,Ep,Ek (eV) = -0.2193418232E+03 -0.2196038965E+03 0.2620733026E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1480000000E+03 0.40550E+03 0.30000E+03 0.43820E+03 0.10000E+03 0.64816E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.706436566601546 0.614936420105261 0.504789389470860 1 1 1 + 1 0.577761357824571 0.657087792862251 0.625597076814959 1 1 1 + 1 0.656848560026277 0.505183626141011 0.625953467439186 1 1 1 + 1 0.536240609017927 0.537282420217181 0.486931888494234 1 1 1 + 6 0.616267748563631 0.580442436947161 0.556463250439832 1 1 1 + Force (eV/Angstrom) + 1 0.323809195849740 -0.302159729261577 0.357187543649665 + 1 0.146650850690581 -0.135899805069962 0.550090144666515 + 1 0.363953784892079 0.395280207937510 0.247070314410155 + 1 -1.092261182859499 -0.601378996985887 -0.919706671269564 + 6 0.253081274755892 0.648592902453761 -0.225576972020374 + Velocity (bohr/fs) + 1 0.031495447492359 0.000538136677805 0.060841076824121 + 1 0.041049853300919 -0.001426894537556 0.048827224508109 + 1 0.017830867048273 0.005598437448622 0.009737799461422 + 1 -0.020857949427833 0.011928321315933 -0.027344873765081 + 6 0.013524633069535 0.017636153428333 0.011206273741290 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1490000000E+03, Etot,Ep,Ek (eV) = -0.2193392854E+03 -0.2195448055E+03 0.2055200355E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1490000000E+03 0.31799E+03 0.30000E+03 0.43700E+03 0.10000E+03 0.65134E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.707948259514184 0.615109510075839 0.507838011404724 1 1 1 + 1 0.579863435726061 0.657077326212874 0.627917630288331 1 1 1 + 1 0.657617941367517 0.505290702425262 0.626350522267741 1 1 1 + 1 0.535659607747802 0.538201458506667 0.485925029749090 1 1 1 + 6 0.616973276212083 0.581349650998480 0.557065321298275 1 1 1 + Force (eV/Angstrom) + 1 0.175994998946086 -0.399479882699018 0.551876867918616 + 1 0.220667621053588 -0.163775050335405 0.584422307737011 + 1 0.458805943849383 0.376151918891843 0.324998467402058 + 1 -1.402381928820254 -0.778967087716673 -1.190128712038372 + 6 0.538800102368586 0.967440388918933 -0.264743035864511 + Velocity (bohr/fs) + 1 0.026975123863308 0.006883897978026 0.052619326421205 + 1 0.037727755598457 0.001283421510261 0.038566479401423 + 1 0.010389672513319 -0.001378540550813 0.004563901245293 + 1 0.001704074503123 0.024412432269620 -0.008263123679988 + 6 0.012923582316645 0.016409558063757 0.011578434545181 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1500000000E+03, Etot,Ep,Ek (eV) = -0.2193390617E+03 -0.2195298866E+03 0.1908248805E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1500000000E+03 0.29526E+03 0.30000E+03 0.43558E+03 0.10000E+03 0.65429E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.709291490762239 0.615664980491371 0.510358379147442 1 1 1 + 1 0.581754291519057 0.657223624345234 0.629678777213960 1 1 1 + 1 0.657948155610351 0.505037727692316 0.626436489945337 1 1 1 + 1 0.536420960496394 0.539866120780002 0.486057357146154 1 1 1 + 6 0.617635521612069 0.582179149780062 0.557688659179140 1 1 1 + Force (eV/Angstrom) + 1 0.088630357727732 -0.440541049321413 0.662124606536663 + 1 0.285603244865012 -0.194345046982134 0.568985437234966 + 1 0.507516033797039 0.336620283849058 0.366847307393841 + 1 -1.401581036372250 -0.793601670888850 -1.189209564941760 + 6 0.512886987937332 1.089273240392850 -0.402435671022604 + Velocity (bohr/fs) + 1 0.024581802108361 0.014481206098781 0.041639667571153 + 1 0.033148946173204 0.004522327375395 0.028134841696467 + 1 0.001650073857868 -0.007824987106742 -0.001693282740021 + 1 0.027063645668231 0.038635041427064 0.013256061526796 + 6 0.012125334831992 0.014848479206383 0.012084833957606 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1510000000E+03, Etot,Ep,Ek (eV) = -0.2193411955E+03 -0.2195636400E+03 0.2224445366E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1510000000E+03 0.34418E+03 0.30000E+03 0.43466E+03 0.10000E+03 0.65773E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.710549885408772 0.616642134925937 0.512244964032430 1 1 1 + 1 0.583371769100579 0.657555948730124 0.630895293698647 1 1 1 + 1 0.657792577663818 0.504462541455128 0.626171312940293 1 1 1 + 1 0.538523900652857 0.542290415197966 0.487327990881734 1 1 1 + 6 0.618256566385050 0.582921146360305 0.558344325043294 1 1 1 + Force (eV/Angstrom) + 1 0.098268495247097 -0.413406906027041 0.668354380118362 + 1 0.334409967354388 -0.225013718206243 0.505344288894085 + 1 0.501284260232077 0.289585729013455 0.362694946472853 + 1 -1.081455271374849 -0.649437382939595 -0.903856958880904 + 6 0.143037455965283 0.994816945181403 -0.626083154257607 + Velocity (bohr/fs) + 1 0.022891453547581 0.022204472851511 0.029606564079916 + 1 0.027541429464257 0.008315087330331 0.018418400544153 + 1 -0.007473706721758 -0.013488512675495 -0.008291400808822 + 1 0.049520695470076 0.051686159446049 0.032186150876439 + 6 0.011627477586910 0.013266621100717 0.012865496354973 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1520000000E+03, Etot,Ep,Ek (eV) = -0.2193444657E+03 -0.2196138481E+03 0.2693824475E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1520000000E+03 0.41681E+03 0.30000E+03 0.43449E+03 0.10000E+03 0.66190E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.711714217869537 0.618015000692963 0.513491802946909 1 1 1 + 1 0.584669150883409 0.658103655289222 0.631628096778952 1 1 1 + 1 0.657157172555074 0.503610164989575 0.625558965874826 1 1 1 + 1 0.541662005196253 0.545336348317183 0.489463792654753 1 1 1 + 6 0.618866120843383 0.583583228489881 0.559050284674142 1 1 1 + Force (eV/Angstrom) + 1 0.194959861465020 -0.324162249331660 0.583591026366118 + 1 0.361730228120766 -0.246875443968409 0.406919740218810 + 1 0.441666626034879 0.243673780835963 0.311801671989974 + 1 -0.425815042738199 -0.350541002158744 -0.312808714379810 + 6 -0.575045902684526 0.671015062472762 -0.986531225365653 + Velocity (bohr/fs) + 1 0.020239440852700 0.028875187734945 0.018283733135038 + 1 0.021245405926432 0.012582942126833 0.010167712195255 + 1 -0.016001932808312 -0.018311412498842 -0.014391675744286 + 1 0.063152733150424 0.060730153013464 0.043189905244172 + 6 0.011955378974235 0.012002227706312 0.014089496710321 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1530000000E+03, Etot,Ep,Ek (eV) = -0.2193453556E+03 -0.2196339783E+03 0.2886226115E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1530000000E+03 0.44658E+03 0.30000E+03 0.43461E+03 0.10000E+03 0.66636E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.712691935579963 0.619698153186568 0.514180031012637 1 1 1 + 1 0.585620286030119 0.658887669973464 0.631971398014323 1 1 1 + 1 0.656099006030052 0.502524545017214 0.624648163574848 1 1 1 + 1 0.545207698087803 0.548717817793011 0.491899013598976 1 1 1 + 6 0.619521869204668 0.584191407436196 0.559835493157076 1 1 1 + Force (eV/Angstrom) + 1 0.321689281344256 -0.196914535872442 0.442204254213428 + 1 0.363861027329801 -0.249369321167309 0.290091052707107 + 1 0.339219181570874 0.204628219819658 0.220682076705155 + 1 0.512048158671255 0.064330020103195 0.547649732796821 + 6 -1.535937255127907 0.170708452534688 -1.501138242121460 + Velocity (bohr/fs) + 1 0.015566768329165 0.033587904693373 0.009006246684035 + 1 0.014683021434269 0.017071073601104 0.003863814809492 + 1 -0.023064411683971 -0.022365940547255 -0.019207559437090 + 1 0.062372824546979 0.063318699245270 0.041065958675347 + 6 0.013557649280109 0.011363345965896 0.015977678008137 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1540000000E+03, Etot,Ep,Ek (eV) = -0.2193413808E+03 -0.2196167899E+03 0.2754090290E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1540000000E+03 0.42613E+03 0.30000E+03 0.43452E+03 0.10000E+03 0.67063E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.713361733678252 0.621569791436541 0.514444983046681 1 1 1 + 1 0.586223134948768 0.659910379911497 0.632037025327638 1 1 1 + 1 0.654716140346940 0.501243055783013 0.623526125329486 1 1 1 + 1 0.548263260659329 0.552037710847157 0.493810026547815 1 1 1 + 6 0.620301000649241 0.584785873234303 0.560741289290408 1 1 1 + Force (eV/Angstrom) + 1 0.411946622824716 -0.061239795441933 0.284750977836178 + 1 0.341362158592291 -0.225352247873005 0.169601934978877 + 1 0.211808912986289 0.173761881566952 0.104704711352438 + 1 1.413391661567604 0.430943525164286 1.393433382608252 + 6 -2.374837758909716 -0.325385132274656 -1.956203703873845 + Velocity (bohr/fs) + 1 0.008931626513099 0.035922701271579 0.002431526129641 + 1 0.008304849613641 0.021364545220785 -0.000293735479167 + 1 -0.028048013946683 -0.025788172161369 -0.022150419064826 + 1 0.044958782795495 0.058839351667103 0.023510436004910 + 6 0.016525990668697 0.011480748063606 0.018601856375842 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1550000000E+03, Etot,Ep,Ek (eV) = -0.2193390786E+03 -0.2196199719E+03 0.2808932997E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1550000000E+03 0.43462E+03 0.30000E+03 0.43452E+03 0.10000E+03 0.67497E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.713637218220952 0.623500048158293 0.514437372655628 1 1 1 + 1 0.586499233460835 0.661148796062897 0.631940310390015 1 1 1 + 1 0.653130532073024 0.499795242414688 0.622303864179668 1 1 1 + 1 0.549965930742770 0.554945106591577 0.494387250988319 1 1 1 + 6 0.621270904733792 0.585406477483536 0.561804228851126 1 1 1 + Force (eV/Angstrom) + 1 0.414849865430142 0.055988266645493 0.145009782722870 + 1 0.298133913185823 -0.172233124743524 0.056181813803961 + 1 0.081109852299420 0.143118974923201 -0.013855456812292 + 1 1.726687238500114 0.515924036796971 1.700486355131614 + 6 -2.514702384869565 -0.547400087822551 -1.893140478782257 + Velocity (bohr/fs) + 1 0.001453922761929 0.035970197090851 -0.001455311437994 + 1 0.002521126239480 0.024960382496896 -0.002335766389083 + 1 -0.030697226638174 -0.028654102535906 -0.022972076898545 + 1 0.016559315570416 0.050275702425096 -0.004471559029378 + 6 0.020237230596294 0.012143206139784 0.021523570771400 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1560000000E+03, Etot,Ep,Ek (eV) = -0.2193429390E+03 -0.2196731947E+03 0.3302556448E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1560000000E+03 0.51099E+03 0.30000E+03 0.43529E+03 0.10000E+03 0.68008E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.713515610236589 0.625376713149298 0.514290959517198 1 1 1 + 1 0.586489959458999 0.662552073028890 0.631789818459128 1 1 1 + 1 0.651467285793402 0.498210436172172 0.621094865414192 1 1 1 + 1 0.550015823144160 0.557358662041914 0.493336777120913 1 1 1 + 6 0.622442816896967 0.586071054825031 0.563019245919301 1 1 1 + Force (eV/Angstrom) + 1 0.316373538065562 0.138500525410274 0.042542714389704 + 1 0.237658685627121 -0.090167645022577 -0.039792964509434 + 1 -0.032301327656356 0.093520312199576 -0.108069412984718 + 1 1.224040804748713 0.277212015492434 1.221620888886748 + 6 -1.746609761683092 -0.426421766717188 -1.127187356847002 + Velocity (bohr/fs) + 1 -0.005159399941949 0.034211203686095 -0.003151571679931 + 1 -0.002324683319349 0.027333584667277 -0.002483990240524 + 1 -0.031138660162623 -0.030794312986881 -0.021869365325391 + 1 -0.010127626707550 0.043102430020528 -0.030899649388151 + 6 0.023471635329091 0.012882352653088 0.023816048372240 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1570000000E+03, Etot,Ep,Ek (eV) = -0.2193463744E+03 -0.2197174948E+03 0.3711204536E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1570000000E+03 0.57422E+03 0.30000E+03 0.43668E+03 0.10000E+03 0.68582E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.713091170846950 0.627120806026347 0.514103824673465 1 1 1 + 1 0.586253199573910 0.664041658081266 0.631677416184652 1 1 1 + 1 0.649834958207252 0.496536112684509 0.619989310231266 1 1 1 + 1 0.548894068892409 0.559506871329850 0.491116972933539 1 1 1 + 6 0.623755035636454 0.586769886972302 0.564324810860487 1 1 1 + Force (eV/Angstrom) + 1 0.142417281170376 0.187097680960377 -0.017611464258602 + 1 0.158756365661514 0.032326107908464 -0.097949475338266 + 1 -0.113194545981664 -0.007679296238792 -0.151624066331788 + 1 0.309284450885016 -0.060917539454383 0.314818388241347 + 6 -0.494420857862871 -0.151781461057093 -0.050908774285497 + Velocity (bohr/fs) + 1 -0.009308790848584 0.031266431951165 -0.003377054619536 + 1 -0.005909935988114 0.027856714464266 -0.001238221573414 + 1 -0.029822767974475 -0.031570675364047 -0.019520648401667 + 1 -0.023995310204871 0.041146221887326 -0.044795496684594 + 6 0.025172613758486 0.013321218240051 0.024710242360189 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1580000000E+03, Etot,Ep,Ek (eV) = -0.2193445726E+03 -0.2197014556E+03 0.3568830689E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1580000000E+03 0.55219E+03 0.30000E+03 0.43783E+03 0.10000E+03 0.69135E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.712530410241396 0.628685809798803 0.513933547448429 1 1 1 + 1 0.585864478770713 0.665500300720616 0.631658770731446 1 1 1 + 1 0.648310979959164 0.494869139786549 0.619028888959859 1 1 1 + 1 0.547476268879485 0.561713390627503 0.488595825923687 1 1 1 + 6 0.625106971603765 0.587480911847230 0.565634465344730 1 1 1 + Force (eV/Angstrom) + 1 -0.070066378516463 0.206012232642009 -0.044971749814621 + 1 0.067990133847629 0.170436435189692 -0.130253204461114 + 1 -0.165790626009778 -0.154353805750654 -0.149570845267192 + 1 -0.497629162821682 -0.300160292043469 -0.511330172560718 + 6 0.670851315676139 0.075020635074150 0.845892781106584 + Velocity (bohr/fs) + 1 -0.009963146090607 0.027711071572493 -0.002811040199683 + 1 -0.007960674197613 0.026022891690874 0.000825686605931 + 1 -0.027299573334977 -0.030105217356215 -0.016796584678258 + 1 -0.022291885022292 0.044411878059566 -0.043018206955345 + 6 0.025038700191928 0.013379480946540 0.024106836661257 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1590000000E+03, Etot,Ep,Ek (eV) = -0.2193411926E+03 -0.2196429910E+03 0.3017983815E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1590000000E+03 0.46696E+03 0.30000E+03 0.43812E+03 0.10000E+03 0.69602E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.712036716875405 0.630053619538229 0.513806316991075 1 1 1 + 1 0.585410678100521 0.666795802328974 0.631764803091655 1 1 1 + 1 0.646945695793276 0.493349913695074 0.618211636265501 1 1 1 + 1 0.546534797385074 0.564207222080285 0.486564121980608 1 1 1 + 6 0.626405017541728 0.588185910253802 0.566876168576983 1 1 1 + Force (eV/Angstrom) + 1 -0.274841968499627 0.207443787517130 -0.065618967714093 + 1 -0.038484900136988 0.309950357156197 -0.142244585605240 + 1 -0.200684875384239 -0.337200458806831 -0.115329247947821 + 1 -1.014562182381394 -0.384592231971706 -1.069808491941157 + 6 1.521842789239133 0.205591144987314 1.394627948474395 + Velocity (bohr/fs) + 1 -0.006843729792969 0.023971697159555 -0.001810836842441 + 1 -0.008227525109454 0.021678182720570 0.003290208136816 + 1 -0.023985099615731 -0.025659507655944 -0.014400778154092 + 1 -0.008615340606412 0.050604909343792 -0.028718089948776 + 6 0.023374409957698 0.013166492074030 0.022406245246580 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1600000000E+03, Etot,Ep,Ek (eV) = -0.2193393654E+03 -0.2195871622E+03 0.2477967873E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1600000000E+03 0.38341E+03 0.30000E+03 0.43758E+03 0.10000E+03 0.69985E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.711806101072911 0.631222864966386 0.513741896730577 1 1 1 + 1 0.584993715013086 0.667794620773509 0.632006991364319 1 1 1 + 1 0.645772506336705 0.492153454448842 0.617504776236847 1 1 1 + 1 0.546564460497271 0.567069183582054 0.485556434176714 1 1 1 + 6 0.627580812616259 0.588874393357239 0.568005840216965 1 1 1 + Force (eV/Angstrom) + 1 -0.424773296519419 0.210837846528136 -0.105033188059898 + 1 -0.139718648762385 0.410077965369505 -0.162336772371253 + 1 -0.231839908566706 -0.496118854088629 -0.083245188585848 + 1 -1.225484673470126 -0.355330676645995 -1.322345936886796 + 6 2.014782581868981 0.238144091189640 1.679590985475621 + Velocity (bohr/fs) + 1 -0.000516277069204 0.020188678982316 -0.000267426482692 + 1 -0.006615818522638 0.015166110445489 0.006044899521494 + 1 -0.020073263697982 -0.018122810245542 -0.012604833408259 + 1 0.011644066653713 0.057296912016693 -0.007082993041701 + 6 0.020690054190028 0.012829689864138 0.020072863431857 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1610000000E+03, Etot,Ep,Ek (eV) = -0.2193393385E+03 -0.2195646797E+03 0.2253411344E+00, SCF = 11 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1610000000E+03 0.34866E+03 0.30000E+03 0.43669E+03 0.10000E+03 0.70334E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.711982076463522 0.632190297304424 0.513778013791041 1 1 1 + 1 0.584710490022100 0.668400914333426 0.632404567705168 1 1 1 + 1 0.644821233054727 0.491431878060026 0.616877598148712 1 1 1 + 1 0.547767152327608 0.570271266096485 0.485814490280407 1 1 1 + 6 0.628594758574706 0.589543746153015 0.569000588953189 1 1 1 + Force (eV/Angstrom) + 1 -0.500697571202560 0.221862720392570 -0.180897049052232 + 1 -0.226153711576536 0.445806944765703 -0.205518731432721 + 1 -0.266511239815256 -0.584158643230908 -0.076202405066349 + 1 -1.174950256749666 -0.247895831772653 -1.306189652622848 + 6 2.162045259063722 0.171477625758247 1.774126571918556 + Velocity (bohr/fs) + 1 0.007853856424916 0.016275253250156 0.002318580638769 + 1 -0.003306799725122 0.007425325507474 0.009371854243434 + 1 -0.015566081695406 -0.008352576326115 -0.011162759226637 + 1 0.033354053980859 0.062752606602827 0.016689979772014 + 6 0.017519774409486 0.012518780366220 0.017451436033628 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1620000000E+03, Etot,Ep,Ek (eV) = -0.2193408753E+03 -0.2195780580E+03 0.2371826578E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1620000000E+03 0.36699E+03 0.30000E+03 0.43599E+03 0.10000E+03 0.70701E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.712637317440099 0.632945363589960 0.513987284737604 1 1 1 + 1 0.584643738402129 0.668580483381582 0.632998865701788 1 1 1 + 1 0.644125063198177 0.491269455840409 0.616323360678660 1 1 1 + 1 0.550094501547296 0.573710633446925 0.487322825565093 1 1 1 + 6 0.629435025686975 0.590199324012276 0.569852820665457 1 1 1 + Force (eV/Angstrom) + 1 -0.497718768088926 0.243597967905326 -0.296786347225774 + 1 -0.291228980132754 0.409276605699054 -0.277810608293438 + 1 -0.303524792979094 -0.576728982405928 -0.102031071323637 + 1 -0.870993334381068 -0.084553052204206 -1.019651867580684 + 6 1.959780961107658 0.015249852600846 1.700210322360581 + Velocity (bohr/fs) + 1 0.016883722554739 0.012065538786741 0.006638839583940 + 1 0.001372507153347 -0.000308211782180 0.013743176168554 + 1 -0.010410568045699 0.002146710833695 -0.009550781969938 + 1 0.051857954618332 0.065759337161194 0.037725330196592 + 6 0.014391241747294 0.012377051194788 0.014814358225733 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1630000000E+03, Etot,Ep,Ek (eV) = -0.2193432819E+03 -0.2196027241E+03 0.2594422446E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1630000000E+03 0.40143E+03 0.30000E+03 0.43564E+03 0.10000E+03 0.71102E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.713768972704970 0.633467258936503 0.514480638313664 1 1 1 + 1 0.584855749923506 0.668368294603188 0.633859082831292 1 1 1 + 1 0.643719425982745 0.491659076150244 0.615866786916198 1 1 1 + 1 0.553255561882804 0.577230934619378 0.489807167281414 1 1 1 + 6 0.630117862007888 0.590853676838531 0.570568473105941 1 1 1 + Force (eV/Angstrom) + 1 -0.437617590564860 0.264633468499687 -0.430964663910145 + 1 -0.330983300074313 0.307257682203032 -0.374191912510395 + 1 -0.336958572733760 -0.467681192592049 -0.157371399676525 + 1 -0.302439111536863 0.114179810562692 -0.441826870973689 + 6 1.406244458019074 -0.212385797623215 1.404939497592591 + Velocity (bohr/fs) + 1 0.025343081413983 0.007468997591350 0.013220757314838 + 1 0.006999912648922 -0.006788683347554 0.019640010232130 + 1 -0.004617915398538 0.011592553909089 -0.007204696980445 + 1 0.062470699504447 0.065491387157463 0.050943220210385 + 6 0.011836374098101 0.012526680560498 0.012457499369049 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1640000000E+03, Etot,Ep,Ek (eV) = -0.2193440100E+03 -0.2196034972E+03 0.2594871925E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1640000000E+03 0.40150E+03 0.30000E+03 0.43530E+03 0.10000E+03 0.71504E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.715319513666586 0.633735848252338 0.515386509433367 1 1 1 + 1 0.585384577252227 0.667862000077986 0.635077474868222 1 1 1 + 1 0.643636324080235 0.492496358908840 0.615560848388294 1 1 1 + 1 0.556706115649769 0.580641943362704 0.492714423799788 1 1 1 + 6 0.630687733572911 0.591525090787868 0.571171265619064 1 1 1 + Force (eV/Angstrom) + 1 -0.346338580010662 0.271902815005554 -0.552408951656911 + 1 -0.349025937239285 0.167626872229437 -0.473136426273668 + 1 -0.356973517035560 -0.281306177614308 -0.224878067194494 + 1 0.496185731411681 0.314005800982464 0.399902565183853 + 6 0.557045842632439 -0.467662572441409 0.848326126116240 + Velocity (bohr/fs) + 1 0.032433329232812 0.002616462007565 0.022114574207369 + 1 0.013150044751470 -0.011083629037935 0.027303407921169 + 1 0.001658137613827 0.018366537286295 -0.003747560535252 + 1 0.060718418445208 0.061618795535302 0.051322391558018 + 6 0.010346205055822 0.013042848255101 0.010747234373919 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1650000000E+03, Etot,Ep,Ek (eV) = -0.2193409001E+03 -0.2195734312E+03 0.2325311242E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1650000000E+03 0.35979E+03 0.30000E+03 0.43455E+03 0.10000E+03 0.71863E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.717201568444203 0.633744173349901 0.516821144052507 1 1 1 + 1 0.586247490723860 0.667195253823509 0.636748751080394 1 1 1 + 1 0.643894915710223 0.493602906744409 0.615470162190026 1 1 1 + 1 0.559681722544630 0.583752387088622 0.495238895283332 1 1 1 + 6 0.631212857194380 0.592234072450296 0.571705911407623 1 1 1 + Force (eV/Angstrom) + 1 -0.252205132268564 0.252998761212121 -0.627453021806058 + 1 -0.350943750063001 0.026584916621654 -0.544263723387704 + 1 -0.353362929388891 -0.059976019870047 -0.281285021303066 + 1 1.313921366351423 0.460962265617317 1.285165405158031 + 6 -0.353171709148725 -0.679558874869912 0.164041257832609 + Velocity (bohr/fs) + 1 0.037846671725348 -0.002130847083893 0.032785468956146 + 1 0.019480702937371 -0.012840117173339 0.036504967220993 + 1 0.008082554729134 0.021453158002019 0.000830274130629 + 1 0.044347467640215 0.054609837828090 0.036082318260903 + 6 0.010191461296258 0.013913607859452 0.009978831181343 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1660000000E+03, Etot,Ep,Ek (eV) = -0.2193377104E+03 -0.2195601306E+03 0.2224202276E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1660000000E+03 0.34414E+03 0.30000E+03 0.43364E+03 0.10000E+03 0.72207E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.719325032901938 0.633510329109094 0.518856374035911 1 1 1 + 1 0.587446326060685 0.666503060599893 0.638940994214143 1 1 1 + 1 0.644491744833566 0.494766863371154 0.615648720818001 1 1 1 + 1 0.561399649494995 0.586421599694106 0.496533211906151 1 1 1 + 6 0.631766351385192 0.592997643627352 0.572227379629122 1 1 1 + Force (eV/Angstrom) + 1 -0.171783717635875 0.203947723732319 -0.635466933105801 + 1 -0.345731042025083 -0.076027395253365 -0.550606274776754 + 1 -0.318203752898466 0.136818003823212 -0.300792213599359 + 1 1.711830104516873 0.503134039092311 1.737801096268202 + 6 -0.871258321308932 -0.771781398393910 -0.257777070097041 + Velocity (bohr/fs) + 1 0.041681307041804 -0.006263557482512 0.044207555791813 + 1 0.025781561468034 -0.012392950049163 0.046407178476870 + 1 0.014156330767903 0.020758184571657 0.006094690688672 + 1 0.016981999299179 0.045890368579458 0.008742037710018 + 6 0.011120823462016 0.015015198563748 0.010049978176539 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1670000000E+03, Etot,Ep,Ek (eV) = -0.2193402890E+03 -0.2196065376E+03 0.2662485896E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1670000000E+03 0.41196E+03 0.30000E+03 0.43343E+03 0.10000E+03 0.72619E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.721612928003695 0.633081266974407 0.521499870265397 1 1 1 + 1 0.588976093680734 0.665883640475711 0.641660275332685 1 1 1 + 1 0.645393157236039 0.495799858386450 0.616115196473732 1 1 1 + 1 0.561479019948778 0.588609214536921 0.496164112709523 1 1 1 + 6 0.632389834462376 0.593823212629020 0.572769555291374 1 1 1 + Force (eV/Angstrom) + 1 -0.114332889493697 0.127290171142552 -0.570485417409507 + 1 -0.338145602107260 -0.116452769374540 -0.469192151972775 + 1 -0.247550633254338 0.255227181289048 -0.264507028640327 + 1 1.393987065257940 0.445094154377365 1.425019505888400 + 6 -0.688415380147661 -0.716704541953819 -0.130144804110983 + Velocity (bohr/fs) + 1 0.044268999728938 -0.009259335626495 0.055114416843211 + 1 0.031966671129009 -0.010652123050609 0.055630428248090 + 1 0.019273120395911 0.017212453798744 0.011207363909081 + 1 -0.011107598359723 0.037314413528851 -0.019863109768223 + 6 0.012304640987726 0.016144983429204 0.010344417143398 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1680000000E+03, Etot,Ep,Ek (eV) = -0.2193445406E+03 -0.2196749145E+03 0.3303739268E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1680000000E+03 0.51118E+03 0.30000E+03 0.43420E+03 0.10000E+03 0.73131E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.724010262061081 0.632530363229197 0.524689432710470 1 1 1 + 1 0.590829532833175 0.665375688447166 0.644828665183883 1 1 1 + 1 0.646531524051969 0.496588551029155 0.616834857132476 1 1 1 + 1 0.560224071911547 0.590370787147903 0.494430990901675 1 1 1 + 6 0.633068618504428 0.594706355086828 0.573322185591112 1 1 1 + Force (eV/Angstrom) + 1 -0.083140656410722 0.030968854474792 -0.440034894293897 + 1 -0.324984316961364 -0.096006322124866 -0.300788802266268 + 1 -0.145954322352980 0.265786711837617 -0.170553486840320 + 1 0.579967540149920 0.340562097700044 0.573055051718639 + 6 -0.018990658121275 -0.548302695662757 0.330452317002032 + Velocity (bohr/fs) + 1 0.046054987811789 -0.010690660174103 0.064253753587864 + 1 0.037964143486201 -0.008730602860279 0.062594281568264 + 1 0.022832053609160 0.012500305648154 0.015142133462181 + 1 -0.028960417000320 0.030208789851507 -0.037934073816547 + 6 0.012841573594279 0.017105144350455 0.010192380506459 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1690000000E+03, Etot,Ep,Ek (eV) = -0.2193448194E+03 -0.2197030905E+03 0.3582710215E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1690000000E+03 0.55434E+03 0.30000E+03 0.43541E+03 0.10000E+03 0.73685E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.726487178001232 0.631949816228177 0.528300194685137 1 1 1 + 1 0.592994045591835 0.664959633261897 0.648284968797523 1 1 1 + 1 0.647809597724592 0.497122833761532 0.617717770863554 1 1 1 + 1 0.558413981411164 0.591806375167188 0.492149343235205 1 1 1 + 6 0.633748928081423 0.595633543144116 0.573848270388673 1 1 1 + Force (eV/Angstrom) + 1 -0.058431278935836 -0.066645085377098 -0.273652716432146 + 1 -0.301840332521353 -0.033998682273306 -0.073393936107837 + 1 -0.023120758667815 0.174658051871005 -0.031269263019266 + 1 -0.276186546442251 0.231008899222067 -0.325463758446387 + 6 0.665457733914136 -0.311622940414297 0.697148439114081 + Velocity (bohr/fs) + 1 0.047335391160182 -0.010367997596993 0.070708479266675 + 1 0.043633264121505 -0.007554813022189 0.065978460995863 + 1 0.024361200606685 0.008516839936152 0.016967456567848 + 1 -0.031707869739235 0.025039393696033 -0.040173336281687 + 6 0.012350894644314 0.017757841794699 0.009412414938413 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1700000000E+03, Etot,Ep,Ek (eV) = -0.2193425968E+03 -0.2196827708E+03 0.3401740855E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1700000000E+03 0.52634E+03 0.30000E+03 0.43631E+03 0.10000E+03 0.74211E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.729020024113104 0.631433061619475 0.532172895876281 1 1 1 + 1 0.595447478633225 0.664576121470723 0.651811524774701 1 1 1 + 1 0.649109802489092 0.497489934549382 0.618630615400223 1 1 1 + 1 0.556868255498567 0.593020842450490 0.490179228094304 1 1 1 + 6 0.634375780899860 0.596585764124516 0.574318352687668 1 1 1 + Force (eV/Angstrom) + 1 -0.015991727850507 -0.147388938036093 -0.100598779627332 + 1 -0.256794394151701 0.036348965178880 0.168664690904406 + 1 0.104519878462093 0.028129071186482 0.123751987236800 + 1 -0.909470501323700 0.131829204969512 -0.982706137593420 + 6 1.082404550771756 -0.053483711836004 0.786181606103394 + Velocity (bohr/fs) + 1 0.048008486903724 -0.008432233424684 0.074093280551779 + 1 0.048685662203158 -0.007576069425124 0.065116814277911 + 1 0.023625011578218 0.006682794856961 0.016131025325549 + 1 -0.020984563242865 0.021757817284760 -0.028342000423657 + 6 0.011024238944980 0.018034963639661 0.008286543480619 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1710000000E+03, Etot,Ep,Ek (eV) = -0.2193407282E+03 -0.2196462903E+03 0.3055620687E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1710000000E+03 0.47279E+03 0.30000E+03 0.43668E+03 0.10000E+03 0.74684E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.731568177438871 0.631057387075498 0.536141889791493 1 1 1 + 1 0.598146714176693 0.664157816604652 0.655176635626983 1 1 1 + 1 0.650309961270394 0.497830110309910 0.619425005060958 1 1 1 + 1 0.556193070882366 0.594109123379391 0.489149755089406 1 1 1 + 6 0.634915683284356 0.597542281494790 0.574725280381707 1 1 1 + Force (eV/Angstrom) + 1 0.068711735656957 -0.198023298024361 0.060054863049802 + 1 -0.178299596043522 0.084324800529936 0.383005258926211 + 1 0.219290331833146 -0.112903684712775 0.261640101871238 + 1 -1.254458022122381 0.045179183774525 -1.328553746343966 + 6 1.154971242260646 0.178019047229016 0.631694191409919 + Velocity (bohr/fs) + 1 0.047531677186053 -0.005308259859265 0.074459967398404 + 1 0.052620734507905 -0.008667465776375 0.060127406954758 + 1 0.020696410817828 0.007449512488899 0.012645466410710 + 1 -0.001413584571693 0.020156919952342 -0.007438529074225 + 6 0.009326034587930 0.017940439309046 0.007210352853818 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1720000000E+03, Etot,Ep,Ek (eV) = -0.2193405671E+03 -0.2196263912E+03 0.2858240817E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1720000000E+03 0.44225E+03 0.30000E+03 0.43674E+03 0.10000E+03 0.75126E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.734050560183461 0.630871259590307 0.540053399447174 1 1 1 + 1 0.601016617335285 0.663658796398099 0.658175135474129 1 1 1 + 1 0.651300216278584 0.498278356997328 0.619968953928791 1 1 1 + 1 0.556718648150428 0.595154158985706 0.489391968080907 1 1 1 + 6 0.635362805893831 0.598484498450867 0.575081463569894 1 1 1 + Force (eV/Angstrom) + 1 0.193163993812474 -0.212420317753458 0.185708934294595 + 1 -0.071949723942959 0.090661435352141 0.521052017048132 + 1 0.305893293685808 -0.197052095947890 0.356044559410602 + 1 -1.316218426855429 -0.031901857784483 -1.368686058212778 + 6 0.890581363175367 0.353148702811634 0.302536417219440 + Velocity (bohr/fs) + 1 0.045163223579378 -0.001596130201066 0.072237233151936 + 1 0.054884036669167 -0.010250074376008 0.051950942032786 + 1 0.015946550819166 0.010252811168403 0.007059009556671 + 1 0.021836099236396 0.020036837305921 0.016955817649367 + 6 0.007773427127911 0.017537274409232 0.006501256735497 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1730000000E+03, Etot,Ep,Ek (eV) = -0.2193419335E+03 -0.2196314669E+03 0.2895334184E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1730000000E+03 0.44799E+03 0.30000E+03 0.43685E+03 0.10000E+03 0.75574E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.736348047174591 0.630888459929965 0.543787149300665 1 1 1 + 1 0.603955390463673 0.663072995451160 0.660674886546301 1 1 1 + 1 0.651997671526852 0.498915221113034 0.620172098458416 1 1 1 + 1 0.558504104099532 0.596229730914630 0.490944281547070 1 1 1 + 6 0.635738387381335 0.599398346685717 0.575413343762735 1 1 1 + Force (eV/Angstrom) + 1 0.341448614797308 -0.200855693784599 0.296113446434725 + 1 0.065240743777360 0.048711056833119 0.576365812558876 + 1 0.356132119695020 -0.199521034380749 0.394739648494731 + 1 -1.085410107217737 -0.098313274310218 -1.093482548515165 + 6 0.323268169802963 0.456030334493365 -0.177075732450245 + Velocity (bohr/fs) + 1 0.040328086075030 0.002141616179871 0.067879540448884 + 1 0.054944713954162 -0.011510585544631 0.042025687707658 + 1 0.009959067820228 0.013839493533891 0.000268775239611 + 1 0.043556881742452 0.021214527578625 0.039224136018017 + 6 0.006852095730598 0.016923094452935 0.006406030049762 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1740000000E+03, Etot,Ep,Ek (eV) = -0.2193443832E+03 -0.2196408007E+03 0.2964175888E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1740000000E+03 0.45864E+03 0.30000E+03 0.43707E+03 0.10000E+03 0.76033E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.738318701003629 0.631097918485585 0.547237460622435 1 1 1 + 1 0.606831715429550 0.662440568487762 0.662622942713654 1 1 1 + 1 0.652354238624580 0.499743065914398 0.619997399875110 1 1 1 + 1 0.561328509987619 0.597399407891653 0.493543271858698 1 1 1 + 6 0.636088000475023 0.600275561634569 0.575759448592534 1 1 1 + Force (eV/Angstrom) + 1 0.469510702371055 -0.176429777152074 0.397705843826453 + 1 0.220939890908414 -0.037831451795960 0.540567644735085 + 1 0.366392357542505 -0.112609168337485 0.374122098728369 + 1 -0.537301706773454 -0.155946317367505 -0.472225520601890 + 6 -0.518356762806868 0.490441402048529 -0.839386451253374 + Velocity (bohr/fs) + 1 0.032993616693290 0.005553857307358 0.061604507616596 + 1 0.052356442189705 -0.011608982749449 0.031923930356169 + 1 0.003424419850019 0.016662458097572 -0.006684955760718 + 1 0.058232994172683 0.023514099395230 0.053384695802668 + 6 0.007000171123065 0.016204707120853 0.007177541261477 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1750000000E+03, Etot,Ep,Ek (eV) = -0.2193450246E+03 -0.2196196804E+03 0.2746558360E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1750000000E+03 0.42497E+03 0.30000E+03 0.43694E+03 0.10000E+03 0.76458E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.739839941184925 0.631476254873638 0.550307089601715 1 1 1 + 1 0.609496557671383 0.661844353629147 0.664053569830201 1 1 1 + 1 0.652360096515732 0.500678699732830 0.619464593209834 1 1 1 + 1 0.564667218784585 0.598718356020508 0.496594274430534 1 1 1 + 6 0.636479253587158 0.601113379028504 0.576172982015578 1 1 1 + Force (eV/Angstrom) + 1 0.533869280378098 -0.152351077004495 0.491723188723110 + 1 0.378588776768379 -0.153418342248155 0.426494918343681 + 1 0.342018657558087 0.046404758648807 0.304531131742715 + 1 0.288000688657575 -0.210260715524350 0.456826303324959 + 6 -1.543947098423172 0.473610155419508 -1.676628500900676 + Velocity (bohr/fs) + 1 0.023918858433626 0.008527413510564 0.053560343293725 + 1 0.046934191574342 -0.009879283455064 0.023177633706055 + 1 -0.002982583300380 0.017261223295182 -0.012822823881019 + 1 0.060487719712544 0.026826145034587 0.053523969235046 + 6 0.008565493056739 0.015472976420802 0.009087237239890 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1760000000E+03, Etot,Ep,Ek (eV) = -0.2193413189E+03 -0.2195644071E+03 0.2230881773E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1760000000E+03 0.34518E+03 0.30000E+03 0.43603E+03 0.10000E+03 0.76803E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.740850163961293 0.632000421064736 0.552906043235775 1 1 1 + 1 0.611799016346022 0.661394990155328 0.665075957824554 1 1 1 + 1 0.652038575602283 0.501569915113617 0.618640290640256 1 1 1 + 1 0.567730254547074 0.600238564812140 0.499208004807456 1 1 1 + 6 0.636994533219779 0.601913150935193 0.576721200363594 1 1 1 + Force (eV/Angstrom) + 1 0.497502147946982 -0.140640175010008 0.576127847967000 + 1 0.522109811607379 -0.281170200314398 0.253529952956150 + 1 0.291358192771237 0.249245894959989 0.202074158401351 + 1 1.130629738132374 -0.269884501417504 1.409987275684488 + 6 -2.446903926432686 0.447665133709499 -2.438830640444861 + Velocity (bohr/fs) + 1 0.014590940248205 0.011177281785734 0.043902496633536 + 1 0.038788103257994 -0.005948782514265 0.017027360206780 + 1 -0.008710963278877 0.014587302889216 -0.017404657902192 + 1 0.047657357931108 0.031168669151266 0.036640154292922 + 6 0.011594613430641 0.014773713599190 0.012210937186435 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1770000000E+03, Etot,Ep,Ek (eV) = -0.2193381946E+03 -0.2195320287E+03 0.1938341646E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1770000000E+03 0.29991E+03 0.30000E+03 0.43467E+03 0.10000E+03 0.77103E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.741384179797245 0.632659207433288 0.554953529743712 1 1 1 + 1 0.613601713729232 0.661214761601590 0.665855668026060 1 1 1 + 1 0.651438167865699 0.502222553383653 0.617622563545565 1 1 1 + 1 0.569711056332162 0.602017105900860 0.500472101359984 1 1 1 + 6 0.637706374625963 0.602676961539236 0.577465331951575 1 1 1 + Force (eV/Angstrom) + 1 0.348469473405121 -0.146096848357149 0.646838485984068 + 1 0.636906455786938 -0.395370321828742 0.060110697286211 + 1 0.231304058266943 0.440629960057949 0.095554314881951 + 1 1.496649475600576 -0.339298655920681 1.829765654285697 + 6 -2.719750289959705 0.443397883248185 -2.625010275407667 + Velocity (bohr/fs) + 1 0.006939812968117 0.013770585634614 0.032841757899338 + 1 0.028305741015922 0.000169977872497 0.014190734870131 + 1 -0.013438019490052 0.008347935230800 -0.020096466083215 + 1 0.023895748017443 0.036678236796373 0.007339216297365 + 6 0.015516187414313 0.014097382380037 0.016054474214722 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1780000000E+03, Etot,Ep,Ek (eV) = -0.2193413407E+03 -0.2195667603E+03 0.2254195747E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1780000000E+03 0.34878E+03 0.30000E+03 0.43381E+03 0.10000E+03 0.77452E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.741584642135100 0.633457837083819 0.556381865203509 1 1 1 + 1 0.614794766961372 0.661412979838617 0.666577840523741 1 1 1 + 1 0.650616356868148 0.502453422529675 0.616513372267008 1 1 1 + 1 0.570259271603623 0.604120422220179 0.499984754009205 1 1 1 + 6 0.638636695775006 0.603405153632316 0.578420332740338 1 1 1 + Force (eV/Angstrom) + 1 0.111295329524593 -0.165284175241192 0.691486256055405 + 1 0.703087863919979 -0.460619898939197 -0.098072607620116 + 1 0.175726108777417 0.549705810323277 0.015841098961329 + 1 1.106393414749855 -0.390165811791853 1.378595148946308 + 6 -2.106818807320836 0.465295698704631 -1.982338419019227 + Velocity (bohr/fs) + 1 0.002781613168817 0.016586774480698 0.020737695913111 + 1 0.016186579053626 0.007911715259785 0.014534069564143 + 1 -0.017119277272570 -0.000608848706113 -0.021103947266060 + 1 0.000353335994488 0.043275651352490 -0.021677805369081 + 6 0.019179631300733 0.013407669277347 0.019551526275308 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1790000000E+03, Etot,Ep,Ek (eV) = -0.2193450770E+03 -0.2196251300E+03 0.2800529953E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1790000000E+03 0.43332E+03 0.30000E+03 0.43380E+03 0.10000E+03 0.77885E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.741678573056812 0.634414676044029 0.557148312959516 1 1 1 + 1 0.615314827480010 0.662052101484148 0.667393887704387 1 1 1 + 1 0.649626341586542 0.502158115611649 0.615389017955889 1 1 1 + 1 0.569748451803361 0.606597203595387 0.498177821244252 1 1 1 + 6 0.639736259384643 0.604095968145190 0.579534576379317 1 1 1 + Force (eV/Angstrom) + 1 -0.142212784126025 -0.182622619994387 0.694354391981448 + 1 0.700329160034688 -0.439376608720421 -0.156324686745382 + 1 0.131037296826739 0.510268785547137 -0.014540268733891 + 1 0.286920372467918 -0.378685603475987 0.406100050301811 + 6 -0.981329942493361 0.487910514232490 -0.922605654574700 + Velocity (bohr/fs) + 1 0.003061236473383 0.019733309310909 0.008203891089845 + 1 0.003493810163628 0.016051453825403 0.016834886789891 + 1 -0.019893703508523 -0.010195459346434 -0.021115712220567 + 1 -0.012248057312377 0.050229288908662 -0.037818926159616 + 6 0.021523586070641 0.012684170368930 0.021756425737494 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1800000000E+03, Etot,Ep,Ek (eV) = -0.2193447177E+03 -0.2196519126E+03 0.3071949064E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1800000000E+03 0.47531E+03 0.30000E+03 0.43422E+03 0.10000E+03 0.78360E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.741908629450737 0.635546320599506 0.557250127644222 1 1 1 + 1 0.615164535904772 0.663111792551122 0.668359568210425 1 1 1 + 1 0.648510897961641 0.501374381581986 0.614278581528170 1 1 1 + 1 0.568962993042685 0.609436461219904 0.495982171238069 1 1 1 + 6 0.640914654023102 0.604747588411415 0.580722933677522 1 1 1 + Force (eV/Angstrom) + 1 -0.309425851094300 -0.172434068227098 0.639932087123204 + 1 0.617246316350891 -0.315862493009338 -0.082339541836682 + 1 0.090836497822914 0.305036816007251 0.001763042601892 + 1 -0.483722174460463 -0.302795553503614 -0.536848416412892 + 6 0.085162589510372 0.481004413597659 -0.017897869728846 + Velocity (bohr/fs) + 1 0.007145941675613 0.022944509125020 -0.003863648082938 + 1 -0.008422591541238 0.022881979044438 0.018993411194252 + 1 -0.021900372054056 -0.017569237345856 -0.021000152571810 + 1 -0.010468144608463 0.056392733330945 -0.036636413217657 + 6 0.022203791563264 0.011948748292238 0.022470283100110 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1810000000E+03, Etot,Ep,Ek (eV) = -0.2193431772E+03 -0.2196481569E+03 0.3049797395E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1810000000E+03 0.47189E+03 0.30000E+03 0.43459E+03 0.10000E+03 0.78832E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.742434866953514 0.636843018311824 0.556739402056408 1 1 1 + 1 0.614423418780329 0.664473825853217 0.669404063775764 1 1 1 + 1 0.647308506027301 0.500298667609193 0.613166457523570 1 1 1 + 1 0.568640551090402 0.612565553460613 0.494300390253158 1 1 1 + 6 0.642086207481793 0.605360569203647 0.581912728726093 1 1 1 + Force (eV/Angstrom) + 1 -0.335226389410899 -0.119816112554925 0.515733285355380 + 1 0.462477128992494 -0.122696860726154 0.079056859699315 + 1 0.043044911920596 0.003954974650726 0.034465792814301 + 1 -0.970669417931857 -0.189986092072397 -1.163961292272478 + 6 0.804705821026849 0.421886092530504 0.533678809816881 + Velocity (bohr/fs) + 1 0.012976298414549 0.025587675011859 -0.014315704197884 + 1 -0.018187814509845 0.026848392752194 0.019023100392115 + 1 -0.023111220834950 -0.020363817517526 -0.021327813008617 + 1 0.002685647915568 0.060849543697192 -0.021253968662883 + 6 0.021528367069675 0.011263439817809 0.022078797037523 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1820000000E+03, Etot,Ep,Ek (eV) = -0.2193420218E+03 -0.2196401787E+03 0.2981569055E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1820000000E+03 0.46133E+03 0.30000E+03 0.43486E+03 0.10000E+03 0.79294E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.743281981730704 0.638254403497567 0.555735018760979 1 1 1 + 1 0.613239620514671 0.665953304068638 0.670372886451184 1 1 1 + 1 0.646064911686318 0.499219167951483 0.612021343008652 1 1 1 + 1 0.569247229777246 0.615876499580748 0.493732748067530 1 1 1 + 6 0.643193118270344 0.605939659544482 0.583059652923775 1 1 1 + Force (eV/Angstrom) + 1 -0.195541143843493 -0.016745425631498 0.317062046471051 + 1 0.254665284051119 0.099160790004127 0.270621111748456 + 1 -0.017881756689169 -0.315640279126806 0.058868576373689 + 1 -1.165744470484359 -0.067090287437005 -1.451469584736470 + 6 1.130508658230108 0.293357749819479 0.799368145463759 + Velocity (bohr/fs) + 1 0.017776660330446 0.026822763381087 -0.021847662624436 + 1 -0.024673786073969 0.027061257425455 0.015860546709388 + 1 -0.023338801168125 -0.017544876697658 -0.022171946689038 + 1 0.022007779025704 0.063174591075480 0.002400482653443 + 6 0.020059508029215 0.010720558191390 0.021066992871830 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1830000000E+03, Etot,Ep,Ek (eV) = -0.2193419494E+03 -0.2196462837E+03 0.3043343130E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1830000000E+03 0.47089E+03 0.30000E+03 0.43522E+03 0.10000E+03 0.79765E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.744316267659253 0.639681817333517 0.554427145022957 1 1 1 + 1 0.611812057722070 0.667337865997542 0.671082671749239 1 1 1 + 1 0.644838433686795 0.498441797826710 0.610819879742764 1 1 1 + 1 0.570969754113974 0.619251664238721 0.494554446396120 1 1 1 + 6 0.644209214383055 0.606495184219756 0.584142363231117 1 1 1 + Force (eV/Angstrom) + 1 0.033619739194155 0.113774933419543 0.066741561440935 + 1 0.030201271497107 0.291615829164202 0.411354549443170 + 1 -0.088317036368068 -0.561354354545784 0.055104446633931 + 1 -1.098693561702594 0.041719352071745 -1.423135574413228 + 6 1.131241230698023 0.108001738124311 0.885391493471392 + Velocity (bohr/fs) + 1 0.019241108126416 0.025945210168576 -0.025318855015025 + 1 -0.027250173058270 0.023526999802769 0.009692629897522 + 1 -0.022378319206125 -0.009613171429036 -0.023202740256480 + 1 0.042487784695920 0.063404050611468 0.028398955176077 + 6 0.018342803339776 0.010415919858709 0.019788233099630 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1840000000E+03, Etot,Ep,Ek (eV) = -0.2193431110E+03 -0.2196659861E+03 0.3228751016E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1840000000E+03 0.49957E+03 0.30000E+03 0.43587E+03 0.10000E+03 0.80264E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.745318372916411 0.641000326287018 0.553055386546138 1 1 1 + 1 0.610355586400821 0.668443294494850 0.671398710221829 1 1 1 + 1 0.643696492378921 0.498201753702980 0.609565670734887 1 1 1 + 1 0.573743943255832 0.622586895310299 0.496738364044734 1 1 1 + 6 0.645134436971786 0.607042033027961 0.585153949322925 1 1 1 + Force (eV/Angstrom) + 1 0.249176684109708 0.238211867590049 -0.196677403508996 + 1 -0.177274907671705 0.412506152143367 0.443748523250417 + 1 -0.156874824243569 -0.672838063982592 0.019749283867962 + 1 -0.790186625980293 0.111800828151086 -1.090827746006405 + 6 0.880943226741298 -0.093871372662641 0.819371245359787 + Velocity (bohr/fs) + 1 0.016683443809505 0.022761774994792 -0.024143690694123 + 1 -0.025920011287455 0.017158787484865 0.001958916045140 + 1 -0.020160757663596 0.001549098136446 -0.023879731546736 + 1 0.059571174218726 0.062015585077518 0.051135714727491 + 6 0.016815522842930 0.010405194683140 0.018494290651591 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1850000000E+03, Etot,Ep,Ek (eV) = -0.2193450908E+03 -0.2196803119E+03 0.3352210561E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1850000000E+03 0.51868E+03 0.30000E+03 0.43669E+03 0.10000E+03 0.80783E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.746081967311150 0.642090819853845 0.551871886843598 1 1 1 + 1 0.609068801867344 0.669153873857486 0.671289994494980 1 1 1 + 1 0.642704710985712 0.498605747312889 0.608292557796474 1 1 1 + 1 0.577274495675855 0.625815111104599 0.499966417373142 1 1 1 + 6 0.645988892677851 0.607596422599536 0.586099714659182 1 1 1 + Force (eV/Angstrom) + 1 0.369052881713244 0.325506846022193 -0.433367318170158 + 1 -0.338458907918847 0.440690276457213 0.345781852585973 + 1 -0.211984891988440 -0.626056340613611 -0.041051936584396 + 1 -0.249685843476324 0.113775496277731 -0.454544689219545 + 6 0.434811624042900 -0.258031460854918 0.581095044915157 + Velocity (bohr/fs) + 1 0.011092058735778 0.017663396374099 -0.018445447117099 + 1 -0.021255617156335 0.009442317682124 -0.005181745939910 + 1 -0.016824720654604 0.013296544696267 -0.023687066328160 + 1 0.068975977427320 0.059975430152675 0.065112355194644 + 6 0.015816843663791 0.010672294616463 0.017431314121920 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1860000000E+03, Etot,Ep,Ek (eV) = -0.2193454882E+03 -0.2196626089E+03 0.3171207846E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1860000000E+03 0.49067E+03 0.30000E+03 0.43723E+03 0.10000E+03 0.81273E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.746492305856889 0.642869739651859 0.551103204495140 1 1 1 + 1 0.608105988761250 0.669442626361508 0.670850297849253 1 1 1 + 1 0.641915840629661 0.499608999389764 0.607058739597189 1 1 1 + 1 0.581044046323477 0.628934421477685 0.503629558945145 1 1 1 + 6 0.646808419614108 0.608171540047279 0.586998800159994 1 1 1 + Force (eV/Angstrom) + 1 0.352347737808475 0.359039503405301 -0.611490269340139 + 1 -0.437860062292036 0.375358371710042 0.123072013641687 + 1 -0.242109747279924 -0.428895758884793 -0.113108333824155 + 1 0.462946291096939 0.031050427379065 0.421519519637966 + 6 -0.135026660564405 -0.338209167228545 0.181064521034252 + Velocity (bohr/fs) + 1 0.004567575147224 0.011472229771822 -0.008995557558358 + 1 -0.014234441621467 0.002061819428658 -0.009422148946024 + 1 -0.012717802887439 0.022837730929864 -0.022292811697557 + 1 0.067047209620729 0.058665597118816 0.065411041071969 + 6 0.015589302035450 0.011124850881537 0.016852822703672 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1870000000E+03, Etot,Ep,Ek (eV) = -0.2193428412E+03 -0.2196104359E+03 0.2675947818E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1870000000E+03 0.41404E+03 0.30000E+03 0.43700E+03 0.10000E+03 0.81687E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.746565378646336 0.643304988364009 0.550919838032167 1 1 1 + 1 0.607562293444806 0.669372087428319 0.670292797195425 1 1 1 + 1 0.641358716694147 0.501022788663189 0.605933188214053 1 1 1 + 1 0.584370466749915 0.632024010513724 0.506889223825439 1 1 1 + 6 0.647638793351333 0.608773826111259 0.587883340601231 1 1 1 + Force (eV/Angstrom) + 1 0.190261603968274 0.331012500366660 -0.707665912947270 + 1 -0.466327440645827 0.231499209891069 -0.192247690314027 + 1 -0.240199880624626 -0.118784611388791 -0.179508002332432 + 1 1.136907562581642 -0.102207616524847 1.276533998779300 + 6 -0.623631866140347 -0.341733397344178 -0.193579059920867 + Velocity (bohr/fs) + 1 -0.000339886323722 0.005231268990773 0.002935140349527 + 1 -0.006056798902217 -0.003426715269817 -0.008796511048076 + 1 -0.008355703428817 0.027791055741246 -0.019646334232286 + 1 0.052577828905015 0.059309156190192 0.050053524023056 + 6 0.016165136108374 0.011640938268063 0.016862321440778 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1880000000E+03, Etot,Ep,Ek (eV) = -0.2193401994E+03 -0.2195638518E+03 0.2236523187E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1880000000E+03 0.34605E+03 0.30000E+03 0.43609E+03 0.10000E+03 0.82034E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.746456333837542 0.643423393318420 0.551413846371758 1 1 1 + 1 0.607464964771517 0.669079958435859 0.669919315213243 1 1 1 + 1 0.641031511062931 0.502550278061510 0.604979461127402 1 1 1 + 1 0.586608644092085 0.635211432245668 0.508926995790490 1 1 1 + 6 0.648519263941294 0.609403563895734 0.588783431405085 1 1 1 + Force (eV/Angstrom) + 1 -0.088144272094333 0.248258799237915 -0.715087291301413 + 1 -0.436435232820489 0.051553994472673 -0.529794037626349 + 1 -0.208415143719003 0.224322985210136 -0.224071223220259 + 1 1.436094334960232 -0.158555565393079 1.673873153818636 + 6 -0.707619627154053 -0.363623853587401 -0.198741032475722 + Velocity (bohr/fs) + 1 -0.001263454779152 -0.000007770157954 0.015802789309738 + 1 0.002107957389919 -0.005986701963179 -0.002266229153778 + 1 -0.004298344334990 0.026836546735672 -0.015996287417043 + 1 0.029307113300471 0.061667547706477 0.023369483940803 + 6 0.017175577489425 0.012176315811943 0.017160098726266 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1890000000E+03, Etot,Ep,Ek (eV) = -0.2193415214E+03 -0.2195593156E+03 0.2177942612E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1890000000E+03 0.33699E+03 0.30000E+03 0.43510E+03 0.10000E+03 0.82371E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.746431660351168 0.643304166005906 0.552592333225714 1 1 1 + 1 0.607785390047167 0.668738482179121 0.670052949830958 1 1 1 + 1 0.640903799521009 0.503863046452308 0.604240214062768 1 1 1 + 1 0.587472198043742 0.638550622690558 0.509362543490758 1 1 1 + 6 0.649456578188834 0.610062511878779 0.589699487236989 1 1 1 + Force (eV/Angstrom) + 1 -0.427683532047090 0.128239703296127 -0.641939683854830 + 1 -0.378708912522479 -0.105398682105877 -0.798064947145882 + 1 -0.158577201753385 0.494298809931097 -0.236212928366186 + 1 1.187456651722577 -0.027185915778650 1.377089497240007 + 6 -0.228388816774572 -0.485733194785749 0.305559768241735 + Velocity (bohr/fs) + 1 0.003401789402191 -0.003412893794426 0.028075997828055 + 1 0.009480275148840 -0.005499720428527 0.009743178545103 + 1 -0.000979196180186 0.020337195360170 -0.011833390530305 + 1 0.005579222177093 0.063347428777860 -0.004223999080216 + 6 0.017886023013448 0.012820991527453 0.017079021580863 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1900000000E+03, Etot,Ep,Ek (eV) = -0.2193435076E+03 -0.2195797928E+03 0.2362851459E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1900000000E+03 0.36560E+03 0.30000E+03 0.43441E+03 0.10000E+03 0.82736E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.746816363722970 0.643062188194730 0.554385282015243 1 1 1 + 1 0.608468313883446 0.668497893092693 0.670950488822354 1 1 1 + 1 0.640927877402265 0.504702674124219 0.603727069008683 1 1 1 + 1 0.587199123537962 0.641915835378425 0.508479946980262 1 1 1 + 6 0.650412239094941 0.610760479202638 0.590590997205311 1 1 1 + Force (eV/Angstrom) + 1 -0.729645528605957 0.006295181272180 -0.523462997694739 + 1 -0.337752688886349 -0.175585850851178 -0.904217035928701 + 1 -0.110203693312807 0.582113873220283 -0.213435011466505 + 1 0.582642044614538 0.247928878918622 0.625886907475382 + 6 0.589124963990667 -0.654933118961559 1.020439387492104 + Velocity (bohr/fs) + 1 0.013868892227517 -0.004629652725179 0.038616120007142 + 1 0.015960089323827 -0.002958443190463 0.025138938627796 + 1 0.001451709049614 0.010601915550749 -0.007766689553515 + 1 -0.010429885081548 0.061350987686292 -0.022339296360515 + 6 0.017612218452383 0.013686775679574 0.016072566808837 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1910000000E+03, Etot,Ep,Ek (eV) = -0.2193435211E+03 -0.2195946891E+03 0.2511680057E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1910000000E+03 0.38862E+03 0.30000E+03 0.43395E+03 0.10000E+03 0.83125E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.747899480691977 0.642814184662810 0.556679287360169 1 1 1 + 1 0.609474533157253 0.668425374036030 0.672713540515410 1 1 1 + 1 0.641057441790125 0.504985104872089 0.603418223039954 1 1 1 + 1 0.586368346544729 0.645043731597695 0.506998254183480 1 1 1 + 6 0.651320575115702 0.611511057834215 0.591400534451430 1 1 1 + Force (eV/Angstrom) + 1 -0.877552376116204 -0.074096423396657 -0.411866324252647 + 1 -0.343098291452128 -0.129533842761929 -0.808549671993100 + 1 -0.080059218301059 0.448806190919696 -0.165819643695079 + 1 -0.058982140325448 0.524975097208932 -0.165684671499680 + 6 1.356494416958330 -0.762697092650905 1.555756287756572 + Velocity (bohr/fs) + 1 0.028404693929311 -0.004016445473129 0.047075415225083 + 1 0.022117834309429 -0.000198882996512 0.040629524544214 + 1 0.003172482792722 0.001278079588351 -0.004336638751611 + 1 -0.015165964257338 0.054360698003541 -0.026501452386982 + 6 0.016135461923516 0.014762779902711 0.014117192689770 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1920000000E+03, Etot,Ep,Ek (eV) = -0.2193426949E+03 -0.2196005554E+03 0.2578604925E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1920000000E+03 0.39898E+03 0.30000E+03 0.43360E+03 0.10000E+03 0.83524E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.749822587063659 0.642637105912275 0.559367529399231 1 1 1 + 1 0.610809164656631 0.668476844222824 0.675250532516185 1 1 1 + 1 0.641263638521295 0.504837940242534 0.603268098929031 1 1 1 + 1 0.585594027005398 0.647669123886343 0.505675154049693 1 1 1 + 6 0.652119942841653 0.612322904540769 0.592085096535324 1 1 1 + Force (eV/Angstrom) + 1 -0.781290909321563 -0.081138425176667 -0.347569420416471 + 1 -0.388220954007451 0.010217155110941 -0.542933721531110 + 1 -0.073662296576516 0.151146963243732 -0.111028146968950 + 1 -0.553466786738828 0.709474102568142 -0.759987862134133 + 6 1.795156185697538 -0.780529556607937 1.761797132537964 + Velocity (bohr/fs) + 1 0.043407586218201 -0.002612472154448 0.053943895676264 + 1 0.028732023826148 0.000880239684219 0.052852595862200 + 1 0.004562769235353 -0.004148010163050 -0.001832774992923 + 1 -0.009626860373412 0.043196106059900 -0.018129494988230 + 6 0.013743308221845 0.015934113850209 0.011599116070439 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1930000000E+03, Etot,Ep,Ek (eV) = -0.2193421399E+03 -0.2196094116E+03 0.2672716987E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1930000000E+03 0.41354E+03 0.30000E+03 0.43340E+03 0.10000E+03 0.83937E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.752493541771349 0.642537692517282 0.562388463409497 1 1 1 + 1 0.612515399602298 0.668518534592193 0.678307218366415 1 1 1 + 1 0.641540344489504 0.504546098382507 0.603224250488245 1 1 1 + 1 0.585349483520747 0.649615410581011 0.505079511065734 1 1 1 + 6 0.652775104217745 0.613197451818566 0.592628132029109 1 1 1 + Force (eV/Angstrom) + 1 -0.451264585007677 -0.020853304836803 -0.325915581949933 + 1 -0.434477407653217 0.182065067947386 -0.195347731215113 + 1 -0.081912125831400 -0.189968652121428 -0.063860022522527 + 1 -0.844679220874191 0.769103845284614 -1.088095955209617 + 6 1.814275661481479 -0.736181423661162 1.671075624122468 + Velocity (bohr/fs) + 1 0.054555051131755 -0.001690039665989 0.060035021364499 + 1 0.036172663345622 -0.000858797093358 0.059529752897871 + 1 0.005969813723993 -0.003796899469341 -0.000251053324267 + 1 0.003018236448271 0.029823567564494 -0.001415075551597 + 6 0.011003691163125 0.017085321976756 0.008993510212578 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1940000000E+03, Etot,Ep,Ek (eV) = -0.2193421803E+03 -0.2196302069E+03 0.2880265137E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1940000000E+03 0.44565E+03 0.30000E+03 0.43352E+03 0.10000E+03 0.84383E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.755596445020831 0.642458239817001 0.565721362428867 1 1 1 + 1 0.614637514474979 0.668385953052745 0.681550890234259 1 1 1 + 1 0.641895456396232 0.504436093708458 0.603241528589458 1 1 1 + 1 0.585913463394366 0.650825514345544 0.505525388903036 1 1 1 + 6 0.653284523361008 0.614131137146180 0.593036928665009 1 1 1 + Force (eV/Angstrom) + 1 0.016007574452252 0.072112216653720 -0.308340856434065 + 1 -0.444692753018794 0.328781388277704 0.149596806690623 + 1 -0.093678793487493 -0.472035629387378 -0.031800569238127 + 1 -0.931706974486594 0.706670472972301 -1.153737069893508 + 6 1.460812168212602 -0.634227036059168 1.342953388704032 + Velocity (bohr/fs) + 1 0.058491597823460 -0.002153634955300 0.065771356503656 + 1 0.044124044491724 -0.005478989022388 0.059943532908788 + 1 0.007557891194948 0.002190392408951 0.000614119152889 + 1 0.019084209036776 0.016476385625197 0.018860486160926 + 6 0.008517846612813 0.018125484127649 0.006705813519962 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1950000000E+03, Etot,Ep,Ek (eV) = -0.2193433004E+03 -0.2196624646E+03 0.3191642130E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1950000000E+03 0.49383E+03 0.30000E+03 0.43412E+03 0.10000E+03 0.84877E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.758684025888119 0.642309761609592 0.569349404004814 1 1 1 + 1 0.617185287359820 0.667938663366561 0.684651368674891 1 1 1 + 1 0.642340237245722 0.504777919531555 0.603289246060315 1 1 1 + 1 0.587369269221932 0.651359196138424 0.507075618957438 1 1 1 + 6 0.653676594280041 0.615115770445108 0.593337844767862 1 1 1 + Force (eV/Angstrom) + 1 0.471063985905020 0.151741963305314 -0.251373165291018 + 1 -0.392444300875969 0.406576414488118 0.417034480402477 + 1 -0.097693290033075 -0.615196004185167 -0.016499894854903 + 1 -0.798928945228530 0.514719136298779 -0.938281747027468 + 6 0.824259766686274 -0.461077278038679 0.785201842709502 + Velocity (bohr/fs) + 1 0.054086430547461 -0.004178214479976 0.070833515933807 + 1 0.051695270273493 -0.012129704014901 0.054818812422893 + 1 0.009288696498477 0.012023520851376 0.001050957681672 + 1 0.034736407482947 0.005429907087095 0.037781099851275 + 6 0.006783440113867 0.018956837789511 0.005090509332922 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1960000000E+03, Etot,Ep,Ek (eV) = -0.2193450211E+03 -0.2196911150E+03 0.3460938921E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1960000000E+03 0.53550E+03 0.30000E+03 0.43514E+03 0.10000E+03 0.85412E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.761320706311272 0.642016036640182 0.573218058905627 1 1 1 + 1 0.620108706260611 0.667102200465373 0.687352663484297 1 1 1 + 1 0.642878529696997 0.505708608353771 0.603352757160362 1 1 1 + 1 0.589589806438470 0.651400190962854 0.509523968310105 1 1 1 + 6 0.654002451744649 0.616137442455095 0.593575684970946 1 1 1 + Force (eV/Angstrom) + 1 0.804738223988744 0.190541696437836 -0.136020328479198 + 1 -0.271725296289080 0.400609726642198 0.570517591237947 + 1 -0.087156862515751 -0.595733240121235 -0.014225406930391 + 1 -0.428158637258528 0.185114379578664 -0.419376955507012 + 6 -0.009610312545250 -0.187067074662951 -0.004020532727757 + Velocity (bohr/fs) + 1 0.042547834162262 -0.007273892609703 0.074337175930790 + 1 0.057702145675948 -0.019430048079209 0.045887204783669 + 1 0.010960516225283 0.022975393871136 0.001328843119841 + 1 0.045834419568054 -0.000899519538696 0.050060021831433 + 6 0.006165108022852 0.019448789819734 0.004497580103782 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1970000000E+03, Etot,Ep,Ek (eV) = -0.2193460679E+03 -0.2196912680E+03 0.3452000845E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1970000000E+03 0.53412E+03 0.30000E+03 0.43613E+03 0.10000E+03 0.85946E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.763187094728526 0.641539925969209 0.577216911886442 1 1 1 + 1 0.623292219459514 0.665882275637413 0.689507861281464 1 1 1 + 1 0.643500248326442 0.507209530500109 0.603429884759430 1 1 1 + 1 0.592220175281872 0.651263995090338 0.512373743501206 1 1 1 + 6 0.654329081213444 0.617174141714651 0.593813848146679 1 1 1 + Force (eV/Angstrom) + 1 0.950556880418895 0.177624148532820 0.032857393660252 + 1 -0.089802390920540 0.310224372018937 0.589897954135001 + 1 -0.059017178640826 -0.416225153533053 -0.019239035292799 + 1 0.154947734999217 -0.263917585330793 0.370853328142860 + 6 -0.949208675811567 0.184809691195025 -0.978496092968662 + Velocity (bohr/fs) + 1 0.026672613387748 -0.010603654115827 0.075270201016934 + 1 0.060971870428293 -0.025858966055429 0.035392187207015 + 1 0.012282541888681 0.032127736900831 0.001631501861984 + 1 0.048305390620431 -0.000186808447602 0.050498878691030 + 6 0.006892867118450 0.019450503210240 0.005243326088801 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1980000000E+03, Etot,Ep,Ek (eV) = -0.2193437837E+03 -0.2196538270E+03 0.3100433068E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1980000000E+03 0.47972E+03 0.30000E+03 0.43656E+03 0.10000E+03 0.86426E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.764143614142033 0.640893794218597 0.581184313909770 1 1 1 + 1 0.626561691125126 0.664365405359769 0.691098411265440 1 1 1 + 1 0.644178457948315 0.509108861593436 0.603525427881267 1 1 1 + 1 0.594702228812239 0.651380420008207 0.514868539463641 1 1 1 + 6 0.654731961383701 0.618195995062080 0.594130614705807 1 1 1 + Force (eV/Angstrom) + 1 0.878268285506997 0.115003736262976 0.235452226106095 + 1 0.137068730475775 0.147912501880368 0.472985190771926 + 1 -0.012090667704395 -0.111881445985133 -0.022863329240890 + 1 0.770702536186685 -0.726584547142446 1.198180783153346 + 6 -1.767918323264751 0.569474449520081 -1.889488519471041 + Velocity (bohr/fs) + 1 0.010132372835515 -0.013250236029174 0.072843558090043 + 1 0.060544384717339 -0.030002442556807 0.025779271099326 + 1 0.012925654694440 0.036904032828950 0.002012283606559 + 1 0.039933634567466 0.008771480099522 0.036308237552099 + 6 0.008955210388124 0.018877989366921 0.007420172723134 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.1990000000E+03, Etot,Ep,Ek (eV) = -0.2193411951E+03 -0.2196131064E+03 0.2719113009E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.1990000000E+03 0.42072E+03 0.30000E+03 0.43640E+03 0.10000E+03 0.86847E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.764259458887440 0.640137581380682 0.584926342063516 1 1 1 + 1 0.629699961184804 0.662706953864314 0.692236221836153 1 1 1 + 1 0.644868240705899 0.511115285131089 0.603642855684629 1 1 1 + 1 0.596446569152337 0.652192328564841 0.516216441875639 1 1 1 + 6 0.655276859864274 0.619172102065900 0.594599165407543 1 1 1 + Force (eV/Angstrom) + 1 0.571516757231170 0.008986128724881 0.446217989927575 + 1 0.387380171762737 -0.067372815436287 0.228940962917457 + 1 0.051914099969207 0.256150106631769 -0.015124593102220 + 1 1.071678184185564 -0.997073071100617 1.600585431313695 + 6 -2.077299656045077 0.797253619797327 -2.267582752922961 + Velocity (bohr/fs) + 1 -0.002979757182544 -0.014371623809235 0.066678403781932 + 1 0.055801169694929 -0.030730858707573 0.019430918261537 + 1 0.012565484044151 0.035599239787109 0.002355853558101 + 1 0.023270795018052 0.024360565467886 0.010995666783034 + 6 0.011873792928710 0.017840620691777 0.010575456949116 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2000000000E+03, Etot,Ep,Ek (eV) = -0.2193392892E+03 -0.2196027056E+03 0.2634164045E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2000000000E+03 0.40758E+03 0.30000E+03 0.43612E+03 0.10000E+03 0.87254E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.763828250223167 0.639372767058564 0.588241252254820 1 1 1 + 1 0.632467432591383 0.661112991341295 0.693154891090720 1 1 1 + 1 0.645508331507755 0.512876522875939 0.603774760684192 1 1 1 + 1 0.597165103691784 0.653958631225135 0.516032270719182 1 1 1 + 6 0.655988629508118 0.620084165040939 0.595249872867786 1 1 1 + Force (eV/Angstrom) + 1 0.080825702260885 -0.122093659378863 0.636405432312769 + 1 0.624416766674713 -0.290912843678120 -0.073587815968351 + 1 0.122350686242002 0.569323621275884 0.013402191959832 + 1 0.818884725616773 -0.920204049323165 1.248190077047009 + 6 -1.641644637332906 0.766001030265476 -1.831260625245420 + Velocity (bohr/fs) + 1 -0.008938048797375 -0.013436424260826 0.057260979972737 + 1 0.046957008747380 -0.027671202984094 0.018144393695489 + 1 0.011061654787383 0.028318474805640 0.002387023247884 + 1 0.006212768264537 0.041974961478070 -0.014866303769593 + 6 0.014793160205860 0.016763584426738 0.013776533187523 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2010000000E+03, Etot,Ep,Ek (eV) = -0.2193413180E+03 -0.2196002647E+03 0.2589467358E+00, SCF = 11 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2010000000E+03 0.40066E+03 0.30000E+03 0.43576E+03 0.10000E+03 0.87655E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.763316586040775 0.638720175873172 0.590966790534274 1 1 1 + 1 0.634653445945536 0.659787924608633 0.694150270027486 1 1 1 + 1 0.646035132292043 0.514102594952112 0.603894662254028 1 1 1 + 1 0.597101952741311 0.656620258229877 0.514648198686059 1 1 1 + 6 0.656837387155035 0.620940488984236 0.596052448932634 1 1 1 + Force (eV/Angstrom) + 1 -0.485167696681414 -0.253921617732180 0.778737472945962 + 1 0.808024792672689 -0.473557223343967 -0.331289793679497 + 1 0.184093608025321 0.718037412488386 0.065148148733197 + 1 0.201141211698767 -0.578869870965664 0.380730511907493 + 6 -0.706436215045159 0.593155713665168 -0.899610987366552 + Velocity (bohr/fs) + 1 -0.005281103356284 -0.010035671006437 0.044462159995369 + 1 0.034001736472008 -0.020757191169779 0.021806183341958 + 1 0.008290114654691 0.016675338232084 0.001676599116190 + 1 -0.003012539155253 0.055532869423089 -0.029598569534403 + 6 0.016575391490669 0.015731962509827 0.015849308840825 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2020000000E+03, Etot,Ep,Ek (eV) = -0.2193397746E+03 -0.2195787952E+03 0.2390205749E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2020000000E+03 0.36983E+03 0.30000E+03 0.43510E+03 0.10000E+03 0.88025E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.763269322314499 0.638310637380486 0.592946924616162 1 1 1 + 1 0.636066021404222 0.658916144836381 0.695462758145971 1 1 1 + 1 0.646385719457576 0.514641364670465 0.603952204292935 1 1 1 + 1 0.596846270278342 0.659835977013497 0.512899693025974 1 1 1 + 6 0.657742893395078 0.621749164248802 0.596927291476473 1 1 1 + Force (eV/Angstrom) + 1 -0.907101161456147 -0.347277872791309 0.850247393600377 + 1 0.893252698032023 -0.559340778986368 -0.411797079272176 + 1 0.217883701636994 0.627744092219023 0.130872373376446 + 1 -0.417976762410081 -0.173363909870801 -0.511533674622360 + 6 0.213491916047062 0.459411031669422 -0.060241124044839 + Velocity (bohr/fs) + 1 0.007310839414429 -0.004598309153368 0.029729312891867 + 1 0.018615061208214 -0.011415466360445 0.028526801506464 + 1 0.004654555869613 0.004503835874537 -0.000096247544757 + 1 -0.001051437440413 0.062336213951789 -0.028415561001599 + 6 0.016949544173892 0.014933047352802 0.016577852093505 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2030000000E+03, Etot,Ep,Ek (eV) = -0.2193381151E+03 -0.2195573102E+03 0.2191950855E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2030000000E+03 0.33915E+03 0.30000E+03 0.43414E+03 0.10000E+03 0.88364E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.764090331962572 0.638233511790856 0.594113205508525 1 1 1 + 1 0.636623579178859 0.658579763679210 0.697169416677591 1 1 1 + 1 0.646527749270440 0.514579260413193 0.603884475852574 1 1 1 + 1 0.596990673394929 0.663217638994424 0.511640825223969 1 1 1 + 6 0.658631249656649 0.622520934653228 0.597806973238582 1 1 1 + Force (eV/Angstrom) + 1 -0.983685951895780 -0.372388927480609 0.837519037678813 + 1 0.857824721470798 -0.532567834009778 -0.263215864064726 + 1 0.214962670146052 0.341506413672007 0.191822819101358 + 1 -0.828777040565318 0.158850479684190 -1.132975150231446 + 6 0.735471156658824 0.411795087778305 0.366858503541720 + Velocity (bohr/fs) + 1 0.024411475533503 0.001910493446102 0.014464834203873 + 1 0.002777985973361 -0.001540038431899 0.034631746181703 + 1 0.000739811450712 -0.004262248944016 -0.003014763873205 + 1 0.010224439660821 0.062467476158257 -0.013542312284256 + 6 0.016229265877431 0.014271787839517 0.016345124551073 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2040000000E+03, Etot,Ep,Ek (eV) = -0.2193381572E+03 -0.2195612221E+03 0.2230649247E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2040000000E+03 0.34514E+03 0.30000E+03 0.43325E+03 0.10000E+03 0.88709E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.765852921620731 0.638512835299048 0.594477816739524 1 1 1 + 1 0.636360030777955 0.658753154188038 0.699128024314984 1 1 1 + 1 0.646464017729558 0.514190267668990 0.603633135425485 1 1 1 + 1 0.597928378370418 0.666447249971701 0.511466436417853 1 1 1 + 6 0.659460524924726 0.623259625224840 0.598657184960071 1 1 1 + Force (eV/Angstrom) + 1 -0.659444288623737 -0.325439380708255 0.741481388544579 + 1 0.710495567884508 -0.416742230030069 0.065352807673123 + 1 0.178909088869681 -0.038257928126439 0.232027738890802 + 1 -0.996476413225631 0.371986481491359 -1.423489155006649 + 6 0.759825749294842 0.414281349895325 0.387103477456841 + Velocity (bohr/fs) + 1 0.039272256073496 0.008221784594459 0.000184055828543 + 1 -0.011406199224982 0.007045701260678 0.036421257071040 + 1 -0.002822439201910 -0.007004885578440 -0.006848148451462 + 1 0.026732376973250 0.057666486323117 0.009578834208951 + 6 0.015094311379092 0.013644782483473 0.015772855232182 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2050000000E+03, Etot,Ep,Ek (eV) = -0.2193391724E+03 -0.2195912523E+03 0.2520799498E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2050000000E+03 0.39004E+03 0.30000E+03 0.43282E+03 0.10000E+03 0.89099E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.768246728547710 0.639103667998542 0.594132685138516 1 1 1 + 1 0.635416399040814 0.659325448587278 0.701024076522781 1 1 1 + 1 0.646229035169610 0.513837895250901 0.603159699033414 1 1 1 + 1 0.599819906331186 0.669320797070746 0.512654605377602 1 1 1 + 6 0.660228762775163 0.623965036240189 0.599476300345795 1 1 1 + Force (eV/Angstrom) + 1 -0.098639418225246 -0.232755204535354 0.575061614943708 + 1 0.489450760004887 -0.262559955686750 0.437142278498851 + 1 0.125095218224137 -0.384967301542052 0.244490074250777 + 1 -0.937597897735287 0.450801357554585 -1.394699529001421 + 6 0.414848194660683 0.433593548486714 0.143690248050545 + Velocity (bohr/fs) + 1 0.046128508439021 0.013270201953813 -0.011723007996243 + 1 -0.022258740672273 0.013189438654912 0.031876596511652 + 1 -0.005571911629309 -0.003177156587764 -0.011157865642386 + 1 0.044224510691233 0.050225037553255 0.035067065464493 + 6 0.014202714886473 0.013001231743741 0.015369974223028 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2060000000E+03, Etot,Ep,Ek (eV) = -0.2193403416E+03 -0.2196320358E+03 0.2916942699E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2060000000E+03 0.45133E+03 0.30000E+03 0.43301E+03 0.10000E+03 0.89551E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.770734952706356 0.639917292990038 0.593237107005101 1 1 1 + 1 0.634004267117558 0.660149064259580 0.702501698000522 1 1 1 + 1 0.645874311998738 0.513854011896795 0.602452237781951 1 1 1 + 1 0.602608899012584 0.671762839027346 0.515177774795630 1 1 1 + 6 0.660963675534239 0.624635616334725 0.600283872977554 1 1 1 + Force (eV/Angstrom) + 1 0.467579777155894 -0.127154149326502 0.361747569868385 + 1 0.239938183992944 -0.114129828563993 0.726299242104069 + 1 0.069715619546415 -0.616290898612124 0.231800539890409 + 1 -0.671619366788077 0.379063947952563 -1.062183408007615 + 6 -0.112013745750446 0.480354867202676 -0.250348030159532 + Velocity (bohr/fs) + 1 0.042791742082216 0.016525290193404 -0.020195687373711 + 1 -0.028855472177636 0.016596292279392 0.021354211442937 + 1 -0.007333817676395 0.005878411868973 -0.015465528002598 + 1 0.058778575864843 0.042719578838675 0.057287579236914 + 6 0.013972858649445 0.012307530137387 0.015450929202006 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2070000000E+03, Etot,Ep,Ek (eV) = -0.2193415688E+03 -0.2196650803E+03 0.3235114874E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2070000000E+03 0.50056E+03 0.30000E+03 0.43368E+03 0.10000E+03 0.90051E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.772775611490665 0.640852629392553 0.591995265636120 1 1 1 + 1 0.632362467384908 0.661081924518453 0.703284108932267 1 1 1 + 1 0.645452857333298 0.514460039570099 0.601522898039424 1 1 1 + 1 0.606040762895848 0.673842042584915 0.518717661654927 1 1 1 + 6 0.661707586448203 0.625267609133857 0.601111556269271 1 1 1 + Force (eV/Angstrom) + 1 0.878932890857511 -0.029483542295533 0.122482616000060 + 1 -0.000384009424739 0.001396630992096 0.850826944338108 + 1 0.028837211132342 -0.684239641332953 0.202892771575247 + 1 -0.218757909870472 0.142409644112309 -0.443621305528784 + 6 -0.688561342343005 0.573663490463063 -0.732749078463718 + Velocity (bohr/fs) + 1 0.030613626945499 0.017941951089835 -0.024575156721652 + 1 -0.031022045421746 0.017615872631196 0.007090384046526 + 1 -0.008225148109123 0.017640655946212 -0.019396976493164 + 1 0.066831316286708 0.038003273083979 0.070906361748565 + 6 0.014580508069350 0.011507513183161 0.016197115782941 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2080000000E+03, Etot,Ep,Ek (eV) = -0.2193418388E+03 -0.2196756916E+03 0.3338528168E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2080000000E+03 0.51656E+03 0.30000E+03 0.43451E+03 0.10000E+03 0.90568E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.773974959449458 0.641816187316377 0.590636184427953 1 1 1 + 1 0.630721035224447 0.662013447928079 0.703252111930986 1 1 1 + 1 0.645003799811992 0.515721018518397 0.600399350198735 1 1 1 + 1 0.609682020920185 0.675784932236728 0.522682180941402 1 1 1 + 6 0.662506810052297 0.625853519080328 0.601998101887737 1 1 1 + Force (eV/Angstrom) + 1 1.019195330725745 0.038192341592711 -0.099683715415411 + 1 -0.188759697874188 0.063003919507892 0.772327236533936 + 1 0.012643867186599 -0.584097828009711 0.169077735331521 + 1 0.336597371097979 -0.234365650924236 0.354071313078077 + 6 -1.181301044785143 0.714698762067836 -1.191397001039577 + Velocity (bohr/fs) + 1 0.013446596455695 0.017863187062534 -0.024781354288824 + 1 -0.029311393974055 0.017033421877120 -0.007589729233408 + 1 -0.008600310823715 0.029111739806608 -0.022761148081135 + 1 0.065765553921030 0.038834940594482 0.071716268810313 + 6 0.015999763816550 0.010529625428444 0.017657573729250 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2090000000E+03, Etot,Ep,Ek (eV) = -0.2193402270E+03 -0.2196660740E+03 0.3258469645E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2090000000E+03 0.50417E+03 0.30000E+03 0.43521E+03 0.10000E+03 0.91072E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.774198737971751 0.642743187693239 0.589372520048282 1 1 1 + 1 0.629260283044101 0.662884664253873 0.702480846583172 1 1 1 + 1 0.644542639634781 0.517541093423822 0.599113961868780 1 1 1 + 1 0.613001089372268 0.677952155692980 0.526307784672667 1 1 1 + 6 0.663400928525767 0.626382016696581 0.602980353391920 1 1 1 + Force (eV/Angstrom) + 1 0.903014146446328 0.077985135641124 -0.296281649533377 + 1 -0.313137512657045 0.071210014022601 0.500062841624648 + 1 0.029003838432452 -0.327303848025616 0.142018339110939 + 1 0.823615249374812 -0.600246922347706 1.072202090392296 + 6 -1.440091071619723 0.773732880088925 -1.417345823480514 + Velocity (bohr/fs) + 1 -0.003938229462376 0.016812455994304 -0.021200168668333 + 1 -0.024772140714994 0.015819565688231 -0.019097465654108 + 1 -0.008976980547110 0.037354628871239 -0.025574759793181 + 1 0.055272371635537 0.046383334496229 0.058816782502824 + 6 0.017989442764307 0.009399881776191 0.019637651660200 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2100000000E+03, Etot,Ep,Ek (eV) = -0.2193397955E+03 -0.2196586166E+03 0.3188210719E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2100000000E+03 0.49330E+03 0.30000E+03 0.43579E+03 0.10000E+03 0.91565E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.773558155193083 0.643595541029893 0.588392455203624 1 1 1 + 1 0.628099264759270 0.663687718657060 0.701230923209844 1 1 1 + 1 0.644053717106760 0.519674462180736 0.597692634188552 1 1 1 + 1 0.615531796810027 0.680693932950786 0.528907081122488 1 1 1 + 6 0.664410730681001 0.626848359724119 0.604076461433668 1 1 1 + Force (eV/Angstrom) + 1 0.531436765664992 0.081991577336734 -0.439136109394902 + 1 -0.358645005825279 0.028084511526919 0.077362781798452 + 1 0.074761549993506 0.025328245934856 0.129620225526067 + 1 1.009514813799349 -0.707477638623252 1.351288060946679 + 6 -1.250478557335736 0.565512764351826 -1.122556229296177 + Velocity (bohr/fs) + 1 -0.016911674704026 0.015365596357468 -0.014548911420952 + 1 -0.018696412612872 0.014921527226868 -0.024319812158513 + 1 -0.009915454337573 0.040085753307050 -0.028031510326841 + 1 0.038693196778721 0.058210642659704 0.036898279397132 + 6 0.020031628561199 0.008383372705326 0.021565478333725 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2110000000E+03, Etot,Ep,Ek (eV) = -0.2193415325E+03 -0.2196582876E+03 0.3167551386E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2110000000E+03 0.49011E+03 0.30000E+03 0.43633E+03 0.10000E+03 0.92055E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.772408883402224 0.644369412377384 0.587832729575477 1 1 1 + 1 0.627281539948898 0.664463890685242 0.699906948510760 1 1 1 + 1 0.643493233141004 0.521783586848348 0.596147234579655 1 1 1 + 1 0.617096200960922 0.684112904795774 0.530212930386647 1 1 1 + 6 0.665520984791205 0.627269274653424 0.605262745326201 1 1 1 + Force (eV/Angstrom) + 1 -0.039765827273380 0.049639956795311 -0.509880936385035 + 1 -0.334391129486293 -0.045220349544010 -0.400509229936867 + 1 0.131707181239413 0.366659769091298 0.128899204810313 + 1 0.824186761624266 -0.429712641493483 1.071043196485790 + 6 -0.574468958798081 0.052119034463646 -0.296492453003687 + Velocity (bohr/fs) + 1 -0.021358439624511 0.014175095876958 -0.005965821840914 + 1 -0.012428462782009 0.015076506985539 -0.021397214588557 + 1 -0.011782796577135 0.036540539591204 -0.030369608929626 + 1 0.022108853057073 0.068495606546489 0.014990257547027 + 6 0.021416793196008 0.007914580196232 0.022642559199020 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2120000000E+03, Etot,Ep,Ek (eV) = -0.2193418233E+03 -0.2196413521E+03 0.2995288190E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2120000000E+03 0.46345E+03 0.30000E+03 0.43660E+03 0.10000E+03 0.92519E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.771297675292130 0.645095768569323 0.587761059811398 1 1 1 + 1 0.626783892905690 0.665283347439711 0.698966339543428 1 1 1 + 1 0.642806679621444 0.523541746344186 0.594478453200049 1 1 1 + 1 0.617871697048398 0.687943195753870 0.530493581657680 1 1 1 + 6 0.666677386457993 0.627686002818492 0.606472846697541 1 1 1 + Force (eV/Angstrom) + 1 -0.675979227861534 -0.004664093290398 -0.510358259663825 + 1 -0.281424902578375 -0.104785206179461 -0.794011767502611 + 1 0.165009996156959 0.560530371252810 0.121829262706671 + 1 0.429741908955663 0.081774349800019 0.476758582299542 + 6 0.368050856491126 -0.540403636138110 0.698289531322324 + Velocity (bohr/fs) + 1 -0.014885106029493 0.013768325664432 0.003261414331179 + 1 -0.006858906163887 0.016433185591054 -0.010593740855550 + 1 -0.014466362825870 0.028154856670450 -0.032637244591740 + 1 0.010768085096766 0.071642426236620 0.000991645637439 + 6 0.021573467868990 0.008285196093940 0.022337588728178 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2130000000E+03, Etot,Ep,Ek (eV) = -0.2193398360E+03 -0.2196030816E+03 0.2632456029E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2130000000E+03 0.40731E+03 0.30000E+03 0.43631E+03 0.10000E+03 0.92926E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.770833511624382 0.645826589211524 0.588177902803200 1 1 1 + 1 0.626555624582487 0.666203104147942 0.698785755263460 1 1 1 + 1 0.641962179235258 0.524763368552284 0.592693057368252 1 1 1 + 1 0.618235846008075 0.691695212652079 0.530317881641126 1 1 1 + 6 0.667804222301484 0.628146142045193 0.607626853905455 1 1 1 + Force (eV/Angstrom) + 1 -1.155574506733379 -0.044172868588382 -0.477473049389140 + 1 -0.259676306297794 -0.098234258610442 -0.973720463974555 + 1 0.139329130691150 0.519961940679628 0.081209654699146 + 1 0.033054973032481 0.580153197938736 -0.109197010674242 + 6 1.243115600982573 -0.964015936126705 1.473779856378139 + Velocity (bohr/fs) + 1 0.001679812213637 0.014210016380617 0.012195547446354 + 1 -0.001965084532017 0.018269332012798 0.005393963647502 + 1 -0.017218863426427 0.018382679927052 -0.034473566946620 + 1 0.006582462601227 0.065655828353052 -0.002332650706307 + 6 0.020350566509935 0.009427074843325 0.020688952987371 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2140000000E+03, Etot,Ep,Ek (eV) = -0.2193385372E+03 -0.2195703960E+03 0.2318587452E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2140000000E+03 0.35875E+03 0.30000E+03 0.43553E+03 0.10000E+03 0.93285E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.771475458960463 0.646599691935696 0.589051780967449 1 1 1 + 1 0.626575917315413 0.667216890270778 0.699537212070917 1 1 1 + 1 0.640984313597663 0.525487285401873 0.590829928000317 1 1 1 + 1 0.618568354888129 0.694891909376290 0.530246704538834 1 1 1 + 6 0.668831197662250 0.628683721452566 0.608662471184249 1 1 1 + Force (eV/Angstrom) + 1 -1.256649670913368 -0.025058248653520 -0.463926534560122 + 1 -0.306217957357507 0.000527137212713 -0.892227142087355 + 1 0.044867090438409 0.272892957184571 -0.008930283703207 + 1 -0.261714771135440 0.918672440896217 -0.523683049604661 + 6 1.777504756612737 -1.173423637038545 1.888431235597655 + Velocity (bohr/fs) + 1 0.023496423723349 0.014836155693558 0.020709743261463 + 1 0.003152970174568 0.019153013690902 0.022269946566570 + 1 -0.018884768873847 0.011211950336260 -0.035127275242804 + 1 0.008650505044931 0.052100165912442 0.003391236209053 + 6 0.018057866880200 0.011049425995682 0.018136980474082 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2150000000E+03, Etot,Ep,Ek (eV) = -0.2193389559E+03 -0.2195630527E+03 0.2240967698E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2150000000E+03 0.34674E+03 0.30000E+03 0.43465E+03 0.10000E+03 0.93631E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.773320266017710 0.647396780308921 0.590369727637758 1 1 1 + 1 0.626889320574948 0.668230171820117 0.701142704904634 1 1 1 + 1 0.639963501371896 0.525949990273307 0.588975346661967 1 1 1 + 1 0.619151376034187 0.697209256746677 0.530676794624692 1 1 1 + 6 0.669715384626747 0.629315562930773 0.609546389252905 1 1 1 + Force (eV/Angstrom) + 1 -0.918579841930523 0.067804236916958 -0.493285565619826 + 1 -0.410179389897536 0.171295400307736 -0.607022387231393 + 1 -0.096402929974682 -0.064197278380874 -0.139690640712376 + 1 -0.432084292447750 1.060664055504213 -0.734727684615955 + 6 1.853303850161910 -1.240051660201258 1.977899680537674 + Velocity (bohr/fs) + 1 0.043169610679162 0.014449552894289 0.029366950462825 + 1 0.009632203222840 0.017599018177370 0.035829442752855 + 1 -0.018418668997886 0.009324467161849 -0.033783119504613 + 1 0.014925354943319 0.034198672432225 0.014772540800290 + 6 0.015302024515746 0.012881292720160 0.015202372873504 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2160000000E+03, Etot,Ep,Ek (eV) = -0.2193397845E+03 -0.2195762204E+03 0.2364359057E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2160000000E+03 0.36583E+03 0.30000E+03 0.43396E+03 0.10000E+03 0.93997E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.776044333793444 0.648128966754902 0.592159845153810 1 1 1 + 1 0.627595345802227 0.669079490140705 0.703329236986080 1 1 1 + 1 0.639034965620752 0.526474144506612 0.587254476610881 1 1 1 + 1 0.620147986427562 0.698511340993550 0.531810162925875 1 1 1 + 6 0.670450694192419 0.630047018762861 0.610271421038802 1 1 1 + Force (eV/Angstrom) + 1 -0.305295405030830 0.202739393289021 -0.533744513004647 + 1 -0.520869189194125 0.360665904068809 -0.237052279790113 + 1 -0.244617876942187 -0.360303365837617 -0.283306455694805 + 1 -0.477192335538560 1.004267021427883 -0.745819183503815 + 6 1.545275889020637 -1.208884723143643 1.805948623876715 + Velocity (bohr/fs) + 1 0.054238569794461 0.012002705154628 0.038655604660793 + 1 0.018052782593091 0.012787859569755 0.043463413619345 + 1 -0.015334412347871 0.013163731242840 -0.029957453794283 + 1 0.023149024671641 0.015523045383454 0.028162886582828 + 6 0.012722447611930 0.014740074981632 0.012330370907189 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2170000000E+03, Etot,Ep,Ek (eV) = -0.2193403381E+03 -0.2195971560E+03 0.2568178741E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2170000000E+03 0.39737E+03 0.30000E+03 0.43359E+03 0.10000E+03 0.94395E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.779060629032623 0.648667091915765 0.594460860647990 1 1 1 + 1 0.628799944802437 0.669583580591629 0.705742674501690 1 1 1 + 1 0.638340577061194 0.527343179589526 0.585804786294440 1 1 1 + 1 0.621601363295281 0.698852145118101 0.533657426177955 1 1 1 + 6 0.671061870494782 0.630875585283542 0.610851379509544 1 1 1 + Force (eV/Angstrom) + 1 0.332269501678833 0.328436130145303 -0.536519600255006 + 1 -0.585689789349189 0.514359213401127 0.103828397996891 + 1 -0.362850265248089 -0.524952588355314 -0.408169706389923 + 1 -0.393426857641328 0.745854358922978 -0.555344050032343 + 6 1.005387215077056 -1.062475917350082 1.400681836680363 + Velocity (bohr/fs) + 1 0.053994610964744 0.007198653298411 0.048335275641685 + 1 0.028060711197395 0.004873966978020 0.044668315593147 + 1 -0.009840355623997 0.021170153456105 -0.023703612656206 + 1 0.031023069251127 -0.000305383252562 0.039930852860520 + 6 0.010786453126677 0.016464074386709 0.009896486605532 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2180000000E+03, Etot,Ep,Ek (eV) = -0.2193409126E+03 -0.2196166036E+03 0.2756909891E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2180000000E+03 0.42657E+03 0.30000E+03 0.43352E+03 0.10000E+03 0.94821E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.781758877317751 0.648890839409509 0.597275430422016 1 1 1 + 1 0.630565163578398 0.669595328590770 0.708056727916262 1 1 1 + 1 0.637993507232531 0.528714697057683 0.584745794285238 1 1 1 + 1 0.623431326678109 0.698479020621995 0.536036262393156 1 1 1 + 6 0.671592283228138 0.631789501354906 0.611318820074272 1 1 1 + Force (eV/Angstrom) + 1 0.816015900630403 0.409813518255250 -0.474930658902982 + 1 -0.573099401824409 0.598566559357164 0.344947541172480 + 1 -0.426699768524126 -0.521230247670945 -0.489945292128910 + 1 -0.174977920700036 0.281129304488193 -0.159284396927837 + 6 0.355590618197633 -0.763711903619505 0.784117814276595 + Velocity (bohr/fs) + 1 0.043609300695243 0.000521783907255 0.057483023006929 + 1 0.038541019719197 -0.005191544116849 0.040609501155214 + 1 -0.002699515848860 0.030632028812972 -0.015580890814970 + 1 0.036163829527162 -0.009593617662567 0.046394087640104 + 6 0.009753448973547 0.017850180432917 0.008238188389339 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2190000000E+03, Etot,Ep,Ek (eV) = -0.2193410440E+03 -0.2196269737E+03 0.2859296977E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2190000000E+03 0.44241E+03 0.30000E+03 0.43361E+03 0.10000E+03 0.95264E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.783676038652858 0.648722315146288 0.600544601803128 1 1 1 + 1 0.632878950664713 0.669034131224665 0.710040599011293 1 1 1 + 1 0.638054872607782 0.530585133902409 0.584155775826197 1 1 1 + 1 0.625428778182547 0.697836800351119 0.538567564955748 1 1 1 + 6 0.672094131079229 0.632764767021832 0.611723271820113 1 1 1 + Force (eV/Angstrom) + 1 1.063852953369527 0.433370651664774 -0.347444778277854 + 1 -0.473509761833141 0.599073631130672 0.453230369304909 + 1 -0.425585392807026 -0.350970717481265 -0.512763899540124 + 1 0.147907562158603 -0.343203724944033 0.392980314297234 + 6 -0.316530225458498 -0.332198897823591 0.020624758346057 + Velocity (bohr/fs) + 1 0.026607411377918 -0.007104133135095 0.064920741936356 + 1 0.048006750863761 -0.016023228421489 0.033390629231997 + 1 0.005008712280415 0.038520379237220 -0.006512199316652 + 1 0.036408658967642 -0.009032204868381 0.044280497581642 + 6 0.009723801504693 0.018681994428468 0.007627375781377 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2200000000E+03, Etot,Ep,Ek (eV) = -0.2193396959E+03 -0.2196290826E+03 0.2893867264E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2200000000E+03 0.44776E+03 0.30000E+03 0.43375E+03 0.10000E+03 0.95711E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.784574884464974 0.648138970338177 0.604146345848518 1 1 1 + 1 0.635645979281481 0.667899503126368 0.711590639924163 1 1 1 + 1 0.638523606511250 0.532791518425424 0.584056572791295 1 1 1 + 1 0.627284653197456 0.697523093226305 0.540722708432622 1 1 1 + 6 0.672621406059611 0.633766718495187 0.612126066762416 1 1 1 + Force (eV/Angstrom) + 1 1.050452751776735 0.400438551869477 -0.172340586021275 + 1 -0.294389388550968 0.518244242888924 0.421530883936209 + 1 -0.361002979540197 -0.052109399796193 -0.472121278327489 + 1 0.460980895165024 -0.957994396556497 0.918882366689059 + 6 -0.862315235943149 0.098200804482441 -0.690967180536735 + Velocity (bohr/fs) + 1 0.007485230856975 -0.014645261209052 0.069621779039968 + 1 0.054951775956292 -0.026128462510521 0.025479123078233 + 1 0.012122766229704 0.042165912022863 0.002395288431097 + 1 0.030901756645182 0.002736076942657 0.032415763478410 + 6 0.010618564246418 0.018859602760019 0.008136176504808 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2210000000E+03, Etot,Ep,Ek (eV) = -0.2193393386E+03 -0.2196397799E+03 0.3004413519E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2210000000E+03 0.46486E+03 0.30000E+03 0.43406E+03 0.10000E+03 0.96176E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.784468241370081 0.647172327451060 0.607913053569979 1 1 1 + 1 0.638694796169096 0.666268813842582 0.712737193267465 1 1 1 + 1 0.639337890931590 0.535047781844332 0.584409282236340 1 1 1 + 1 0.628699279259807 0.698126374264057 0.541998301615597 1 1 1 + 6 0.673217951521077 0.634760781418410 0.612584367657779 1 1 1 + Force (eV/Angstrom) + 1 0.759267924665975 0.317557506040387 0.032109151799672 + 1 -0.046365593346739 0.363898345745157 0.244198894712698 + 1 -0.241917429977251 0.316114879530079 -0.369970919014787 + 1 0.594790299430523 -1.294732735592070 1.143273024806009 + 6 -1.067787189997638 0.301598749718702 -1.043865702007660 + Velocity (bohr/fs) + 1 -0.008882225080541 -0.021138953298734 0.070890058642757 + 1 0.058033628434578 -0.034106726857070 0.019458137099476 + 1 0.017575692399505 0.039778196552153 0.010011329467008 + 1 0.021353162360672 0.023110167018903 0.013765240253493 + 6 0.012083543155859 0.018556148442239 0.009452942677512 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2220000000E+03, Etot,Ep,Ek (eV) = -0.2193412244E+03 -0.2196638887E+03 0.3226642356E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2220000000E+03 0.49925E+03 0.30000E+03 0.43471E+03 0.10000E+03 0.96676E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.783634830246442 0.645901719869556 0.611649026547879 1 1 1 + 1 0.641787994005495 0.664289802609706 0.713650000467190 1 1 1 + 1 0.640383737687163 0.537001461444814 0.585116126271785 1 1 1 + 1 0.629544574576856 0.699968967970541 0.542179558720932 1 1 1 + 6 0.673900273192057 0.635730616669876 0.613126523130158 1 1 1 + Force (eV/Angstrom) + 1 0.229916769648371 0.200780660369001 0.234033754339339 + 1 0.232617348893686 0.166755711173621 -0.024959539602971 + 1 -0.105292682799856 0.633929480252508 -0.235470545201857 + 1 0.428066744837357 -1.158092045699416 0.870815256794524 + 6 -0.784952556613952 0.157067349609208 -0.840896805013720 + Velocity (bohr/fs) + 1 -0.017828598467886 -0.025826901671029 0.068483011883544 + 1 0.056349132345274 -0.038906062471533 0.017475294923201 + 1 0.020715926301850 0.031185815750054 0.015487056532132 + 1 0.012102249874364 0.045293978063793 -0.004450554942130 + 6 0.013489802542402 0.018208013466105 0.010883507856324 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2230000000E+03, Etot,Ep,Ek (eV) = -0.2193424748E+03 -0.2196745564E+03 0.3320816246E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2230000000E+03 0.51382E+03 0.30000E+03 0.43551E+03 0.10000E+03 0.97189E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.782581343768603 0.644438925893755 0.615160983411341 1 1 1 + 1 0.644658531504725 0.662151173519214 0.714586698832084 1 1 1 + 1 0.641530370150961 0.538348346442548 0.586048361711772 1 1 1 + 1 0.629980126226077 0.702920082458447 0.541527275165555 1 1 1 + 6 0.674645650737452 0.636687834573977 0.613736228523722 1 1 1 + Force (eV/Angstrom) + 1 -0.431896109537682 0.072420912009773 0.407252279113274 + 1 0.497311778604389 -0.035245222595846 -0.301490703572828 + 1 0.008920281589318 0.787953549193922 -0.103683492811650 + 1 0.059030537978846 -0.660144862160601 0.252415429475972 + 6 -0.129693599539533 -0.167551763118651 -0.253707344734285 + Velocity (bohr/fs) + 1 -0.016001859132385 -0.028297788342203 0.062683099757595 + 1 0.049747515318210 -0.040095468193166 0.020427772640079 + 1 0.021587536518243 0.018326036815267 0.018554429771260 + 1 0.007696849959583 0.061738456408297 -0.014609265623015 + 6 0.014184033745036 0.018215971305266 0.011714330082137 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2240000000E+03, Etot,Ep,Ek (eV) = -0.2193408975E+03 -0.2196525069E+03 0.3116094263E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2240000000E+03 0.48214E+03 0.30000E+03 0.43597E+03 0.10000E+03 0.97671E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.781941266410200 0.642906810928944 0.618283120125054 1 1 1 + 1 0.647053044284265 0.660046281005913 0.715811982816365 1 1 1 + 1 0.642668464159155 0.538941005653722 0.587079842550171 1 1 1 + 1 0.630359174095368 0.706503084801184 0.540633380634467 1 1 1 + 6 0.675401446674706 0.637658512046869 0.614366314433705 1 1 1 + Force (eV/Angstrom) + 1 -0.989076848346831 -0.041740380760559 0.533500689988784 + 1 0.688837299734172 -0.199750402217000 -0.451691964643438 + 1 0.066458932357649 0.702131811805957 -0.007541735202749 + 1 -0.323779225800396 -0.066403036174493 -0.407045817408339 + 6 0.562914326171712 -0.400621280558960 0.330863294926360 + Velocity (bohr/fs) + 1 -0.003150311056859 -0.028575268867180 0.054174752049410 + 1 0.039019758804319 -0.037970123334868 0.027239699085636 + 1 0.020905792656364 0.004849423099805 0.019560371761293 + 1 0.010091287144747 0.068309492959567 -0.013210759160648 + 6 0.013855212217681 0.018647223820528 0.011655767469993 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2250000000E+03, Etot,Ep,Ek (eV) = -0.2193391274E+03 -0.2196178267E+03 0.2786992503E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2250000000E+03 0.43122E+03 0.30000E+03 0.43592E+03 0.10000E+03 0.98103E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.782247929205040 0.641414649679099 0.620894592246991 1 1 1 + 1 0.648788204929742 0.658132588728186 0.717469624428409 1 1 1 + 1 0.643742943959909 0.538861587280411 0.588118542305434 1 1 1 + 1 0.631048142062742 0.710149647847772 0.540129108628862 1 1 1 + 6 0.676112023248371 0.638661371751594 0.614969821827320 1 1 1 + Force (eV/Angstrom) + 1 -1.178491055628353 -0.127926923103771 0.612389168339697 + 1 0.767222733507268 -0.304867344720350 -0.385760390990078 + 1 0.067710796149603 0.410270183377151 0.047724884965235 + 1 -0.590279937463723 0.417583516451302 -0.890561582353765 + 6 0.942106225175847 -0.402692079222121 0.612885060719689 + Velocity (bohr/fs) + 1 0.016453582859866 -0.027040765694295 0.043811107532565 + 1 0.025850876585820 -0.033406265030214 0.034813776515940 + 1 0.019692336266062 -0.005211350851650 0.019196947757949 + 1 0.018358211026291 0.065133350302931 -0.001474952515864 + 6 0.012712877315467 0.019256951632863 0.010939447227989 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2260000000E+03, Etot,Ep,Ek (eV) = -0.2193391576E+03 -0.2195973113E+03 0.2581537659E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2260000000E+03 0.39943E+03 0.30000E+03 0.43556E+03 0.10000E+03 0.98502E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.783682638626862 0.640044939536047 0.622919888061143 1 1 1 + 1 0.649788983237277 0.656510714176394 0.719496514246284 1 1 1 + 1 0.644752611274525 0.538389460032222 0.589111560003757 1 1 1 + 1 0.632302123476125 0.713396501728163 0.540477278382824 1 1 1 + 6 0.676746919666184 0.639696580037086 0.615524095667781 1 1 1 + Force (eV/Angstrom) + 1 -0.898332795420646 -0.198148784717704 0.657184927514709 + 1 0.728465825568962 -0.359546680406637 -0.109971231381613 + 1 0.038181494023465 0.016600777264200 0.078963592218798 + 1 -0.700344834150788 0.710953100443064 -1.125689120795706 + 6 0.838723725320000 -0.174903121950288 0.493307157956104 + Velocity (bohr/fs) + 1 0.035236770406159 -0.024091675345969 0.032328839388204 + 1 0.012323586487633 -0.027397178975062 0.039297267030041 + 1 0.018734626374093 -0.009072052522494 0.018051153218995 + 1 0.030030865461997 0.054926651782362 0.016760400029068 + 6 0.011361198625407 0.019695355717817 0.010099829470731 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2270000000E+03, Etot,Ep,Ek (eV) = -0.2193399368E+03 -0.2195933955E+03 0.2534586692E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2270000000E+03 0.39217E+03 0.30000E+03 0.43513E+03 0.10000E+03 0.98894E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.785977228380351 0.638864896567110 0.624316129257320 1 1 1 + 1 0.650092477154337 0.655232996178136 0.721628668059191 1 1 1 + 1 0.645725731425427 0.537901442590630 0.590028994087395 1 1 1 + 1 0.634226471986580 0.715962834324098 0.541902952976281 1 1 1 + 6 0.677314440728063 0.640745838431976 0.616038741744833 1 1 1 + Force (eV/Angstrom) + 1 -0.307049891908175 -0.268264666513382 0.668427545220611 + 1 0.601468276861282 -0.385094708362843 0.268734597694493 + 1 0.008831479987814 -0.360825361783249 0.108125934613511 + 1 -0.656930621688058 0.785466129392167 -1.106206555215644 + 6 0.359873004867564 0.225582582676360 0.055481874652947 + Velocity (bohr/fs) + 1 0.046138479316000 -0.019873343914461 0.020339749568903 + 1 0.000295411032339 -0.020662501475608 0.037861381129833 + 1 0.018309432149018 -0.005958820302149 0.016359080167800 + 1 0.042306321286584 0.041392753359692 0.036946086477683 + 6 0.010451444351722 0.019656889188732 0.009683289732891 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2280000000E+03, Etot,Ep,Ek (eV) = -0.2193403951E+03 -0.2195949782E+03 0.2545830970E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2280000000E+03 0.39391E+03 0.30000E+03 0.43471E+03 0.10000E+03 0.99288E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.788565724984661 0.637941635396179 0.625072554449663 1 1 1 + 1 0.649820248194496 0.654323889197129 0.723503590257964 1 1 1 + 1 0.646690398121239 0.537758805650947 0.590842930486221 1 1 1 + 1 0.636779631694554 0.717777322081129 0.544387483780310 1 1 1 + 6 0.677853052900088 0.641776975595355 0.616548930917973 1 1 1 + Force (eV/Angstrom) + 1 0.325566092976275 -0.337777262703747 0.635444522786639 + 1 0.430695910344178 -0.399331927003119 0.613807947289827 + 1 0.003515306321485 -0.632747601334035 0.151819495229248 + 1 -0.472356343361785 0.625783172494158 -0.841228073077751 + 6 -0.283371793714060 0.745418091376604 -0.566183121720533 + Velocity (bohr/fs) + 1 0.045971015292929 -0.014392186130351 0.008547284080132 + 1 -0.009039677014274 -0.013567998684269 0.029879499502439 + 1 0.018197765479395 0.003027241417881 0.014008084555884 + 1 0.052519806097730 0.028629147867336 0.054559053431478 + 6 0.010393378697080 0.018919883996975 0.010070920226446 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2290000000E+03, Etot,Ep,Ek (eV) = -0.2193404459E+03 -0.2195945071E+03 0.2540611465E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2290000000E+03 0.39310E+03 0.30000E+03 0.43430E+03 0.10000E+03 0.99681E+05 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.790842591109227 0.637341693184729 0.625220734846986 1 1 1 + 1 0.649135758940783 0.653797021038513 0.724790978099775 1 1 1 + 1 0.647651699980789 0.538221832024538 0.591511545909818 1 1 1 + 1 0.639784928885725 0.718992812846557 0.547677234518614 1 1 1 + 6 0.678414428557735 0.642748232719920 0.617104602039695 1 1 1 + Force (eV/Angstrom) + 1 0.799303226826923 -0.394121204932627 0.552228068195257 + 1 0.255997941578951 -0.408207801512972 0.821926879537081 + 1 0.034630202818517 -0.750546424908667 0.217896479913532 + 1 -0.172745151979156 0.235525282584997 -0.362038292882554 + 6 -0.915354593636932 1.322281188596531 -1.236918012653381 + Velocity (bohr/fs) + 1 0.035797484500579 -0.007772758018759 -0.002194251370136 + 1 -0.015250266035121 -0.006264456708796 0.016894442293368 + 1 0.017852770283069 0.015538014112185 0.010664303379421 + 1 0.058354225982335 0.020839311363490 0.065441621930758 + 6 0.011303231382647 0.017350466853348 0.011439503104715 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2300000000E+03, Etot,Ep,Ek (eV) = -0.2193398051E+03 -0.2195916442E+03 0.2518390964E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2300000000E+03 0.38966E+03 0.30000E+03 0.43385E+03 0.10000E+03 0.10007E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.792354367584065 0.637119002114663 0.624840324885751 1 1 1 + 1 0.648206229546008 0.653660887651624 0.725291621027690 1 1 1 + 1 0.648579853957464 0.539403278244395 0.591971591749433 1 1 1 + 1 0.642955577001781 0.719982859813053 0.551313526771318 1 1 1 + 6 0.679049335391013 0.643613269926010 0.617759635786853 1 1 1 + Force (eV/Angstrom) + 1 1.029736072317615 -0.424168808103733 0.421259429166431 + 1 0.104269720269768 -0.409499435051365 0.840271741090358 + 1 0.104799453277552 -0.697918584955689 0.307478508949206 + 1 0.181894597438962 -0.309182429588765 0.236220503699198 + 6 -1.427245803176267 1.847294533196929 -1.819938353947232 + Velocity (bohr/fs) + 1 0.019255307287033 -0.000371988437671 -0.010998656340581 + 1 -0.018508594879886 0.001131042131701 0.001861203718674 + 1 0.016591742113230 0.028638205503373 0.005912712654500 + 1 0.058271476667833 0.021505480526367 0.066579541802825 + 6 0.013081302913181 0.014944707696789 0.013759706450441 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2310000000E+03, Etot,Ep,Ek (eV) = -0.2193390654E+03 -0.2195965066E+03 0.2574411437E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2310000000E+03 0.39833E+03 0.30000E+03 0.43350E+03 0.10000E+03 0.10047E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.792880485069376 0.637302323623960 0.624056687190301 1 1 1 + 1 0.647176893618391 0.653916725382594 0.724987959418242 1 1 1 + 1 0.649407694343116 0.541252769165912 0.592137320467818 1 1 1 + 1 0.645952116382666 0.721268854886369 0.554723709762396 1 1 1 + 6 0.679798894035240 0.644329912466573 0.618560866655511 1 1 1 + Force (eV/Angstrom) + 1 0.965488366885433 -0.415555682136149 0.255173495402841 + 1 0.002652475334821 -0.400907524650710 0.650078461009916 + 1 0.214444781061825 -0.481531845594779 0.419702762680051 + 1 0.467809585901230 -0.778525685077985 0.731791376909044 + 6 -1.652906698404483 2.084317529915924 -2.060670949274771 + Velocity (bohr/fs) + 1 0.001210120248388 0.007222638607576 -0.017116443594543 + 1 -0.019475619431288 0.008460515888089 -0.011617805269770 + 1 0.013704436902612 0.039305378180244 -0.000664052244586 + 1 0.052395429202794 0.031342918353890 0.057824659345499 + 6 0.015419188401553 0.011960550651466 0.016705151577391 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2320000000E+03, Etot,Ep,Ek (eV) = -0.2193397703E+03 -0.2196201620E+03 0.2803916912E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2320000000E+03 0.43384E+03 0.30000E+03 0.43350E+03 0.10000E+03 0.10090E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.792482441195588 0.637883413265070 0.623028798510161 1 1 1 + 1 0.646145018752664 0.654556310091322 0.724062045470337 1 1 1 + 1 0.650030269096250 0.543563180322345 0.591901311486528 1 1 1 + 1 0.648500870417259 0.723300051434806 0.557433425159397 1 1 1 + 6 0.680681232012839 0.644879120092374 0.619527632889962 1 1 1 + Force (eV/Angstrom) + 1 0.632529671656505 -0.369776859456375 0.068966374375979 + 1 -0.044837781996814 -0.379065045557274 0.280386543536054 + 1 0.347959414482966 -0.147565340609267 0.541391807424151 + 1 0.582106150556797 -0.895978337160200 0.915413487222484 + 6 -1.515305881579860 1.806239482706208 -1.807434695503057 + Velocity (bohr/fs) + 1 -0.013242657008157 0.014325334586095 -0.020048025857628 + 1 -0.019094087542423 0.015514735272068 -0.020033106681501 + 1 0.008617947031839 0.044995052067294 -0.009356373237950 + 1 0.042899792788692 0.046487449307169 0.042927027139224 + 6 0.017823912911466 0.009007555052441 0.019641106225667 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2330000000E+03, Etot,Ep,Ek (eV) = -0.2193420914E+03 -0.2196513737E+03 0.3092822535E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2330000000E+03 0.47854E+03 0.30000E+03 0.43395E+03 0.10000E+03 0.10138E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.791478942609888 0.638818451743596 0.621934895509745 1 1 1 + 1 0.645156062421194 0.655558734249705 0.722867746715288 1 1 1 + 1 0.650319778577518 0.546014840395296 0.591147084569409 1 1 1 + 1 0.650492434919914 0.726188874637475 0.559266910659173 1 1 1 + 6 0.681685295738783 0.645283231038094 0.620639591816906 1 1 1 + Force (eV/Angstrom) + 1 0.051459732813498 -0.287816530988352 -0.111337312205594 + 1 -0.039066807664625 -0.344047219992269 -0.185972699947311 + 1 0.469131387054675 0.181415605250405 0.642778499944236 + 1 0.489841965036753 -0.547849379005039 0.713151384522824 + 6 -0.978232321748880 1.003951339812822 -1.054879575843480 + Velocity (bohr/fs) + 1 -0.019428786494944 0.020272733531695 -0.019664815085388 + 1 -0.018335238570803 0.022054699310897 -0.020887003332484 + 1 0.001228023346265 0.044688903874261 -0.020066233373087 + 1 0.033204891372321 0.059545700137431 0.028197978548105 + 6 0.019716548674557 0.006874574837938 0.021813648979543 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2340000000E+03, Etot,Ep,Ek (eV) = -0.2193421703E+03 -0.2196607600E+03 0.3185896564E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2340000000E+03 0.49294E+03 0.30000E+03 0.43454E+03 0.10000E+03 0.10187E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.790426186986769 0.640028986981662 0.620947564111116 1 1 1 + 1 0.644204500671890 0.656890478944023 0.721851460237789 1 1 1 + 1 0.650160237490053 0.548292850222361 0.589777592805523 1 1 1 + 1 0.652015124776661 0.729602096936030 0.560417770686321 1 1 1 + 6 0.682767941659167 0.645606693759831 0.621836290074268 1 1 1 + Force (eV/Angstrom) + 1 -0.629421234686758 -0.188436143885654 -0.260555946933471 + 1 -0.016500638338462 -0.290379187706579 -0.608065784209947 + 1 0.529894577559490 0.374447476401227 0.675993993514888 + 1 0.300651504909460 0.054269781443521 0.321758040801382 + 6 -0.191790831426801 0.053851372772652 -0.121536040297304 + Velocity (bohr/fs) + 1 -0.014201593404524 0.024580052762001 -0.016301342140833 + 1 -0.017832676083755 0.027792571684670 -0.013705569163493 + 1 -0.007807356350229 0.039661573074180 -0.031993461126670 + 1 0.026055518982063 0.064009727332293 0.018838062048941 + 6 0.020604615141871 0.006071685497217 0.022706567429476 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2350000000E+03, Etot,Ep,Ek (eV) = -0.2193402682E+03 -0.2196465215E+03 0.3062532163E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2350000000E+03 0.47386E+03 0.30000E+03 0.43493E+03 0.10000E+03 0.10235E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.789975910692913 0.641419892495340 0.620209635756892 1 1 1 + 1 0.643268733263437 0.658500173361993 0.721417211743171 1 1 1 + 1 0.649493483566294 0.550212440517332 0.587761042465671 1 1 1 + 1 0.653250032291411 0.732963372430565 0.561260645285071 1 1 1 + 6 0.683865994292324 0.645925830557191 0.623042751420150 1 1 1 + Force (eV/Angstrom) + 1 -1.165424259390652 -0.088196392008675 -0.366796111656652 + 1 -0.030958214436044 -0.206560315827913 -0.833963006683950 + 1 0.482743474086710 0.331079325068920 0.592658778828273 + 1 0.113746230215460 0.622816085227948 -0.052947502549818 + 6 0.596863875044749 -0.656193890401289 0.668131949452669 + Velocity (bohr/fs) + 1 0.002031328571427 0.027081969715856 -0.010627451517851 + 1 -0.017403449246849 0.032286986504365 -0.000663588153485 + 1 -0.016965846335297 0.033280655297134 -0.043467396647012 + 1 0.022307627520937 0.057886034746516 0.016406888720568 + 6 0.020297158160465 0.006528873194992 0.022291692307753 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2360000000E+03, Etot,Ep,Ek (eV) = -0.2193394376E+03 -0.2196347612E+03 0.2953236081E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2360000000E+03 0.45695E+03 0.30000E+03 0.43515E+03 0.10000E+03 0.10281E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.790641173544246 0.642895219220399 0.619822803080966 1 1 1 + 1 0.642362598926194 0.660307586435887 0.721781229092171 1 1 1 + 1 0.648364649641979 0.551815123090242 0.585177201662972 1 1 1 + 1 0.654376062398299 0.735728491016811 0.562154201008105 1 1 1 + 6 0.684916100367144 0.646297679941060 0.624195541185574 1 1 1 + Force (eV/Angstrom) + 1 -1.279745710674222 0.001995155337233 -0.439613212355531 + 1 -0.125791488825593 -0.082114438796118 -0.780890181048760 + 1 0.319047133587542 0.075809480298031 0.379848610902680 + 1 -0.020928244126772 0.990003173204535 -0.303397636009634 + 6 1.106639084427658 -0.985578311393303 1.145352042358789 + Velocity (bohr/fs) + 1 0.024145908056391 0.027861589997232 -0.003334133134422 + 1 -0.015985775295974 0.034897815561073 0.013941449375139 + 1 -0.024217392174967 0.029600676016352 -0.052262937338749 + 1 0.021468164106891 0.043299392459011 0.019629741523126 + 6 0.019004171905303 0.007775004808222 0.020915228673023 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2370000000E+03, Etot,Ep,Ek (eV) = -0.2193405174E+03 -0.2196375217E+03 0.2970043128E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2370000000E+03 0.45955E+03 0.30000E+03 0.43540E+03 0.10000E+03 0.10326E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.792531403547788 0.644368636191253 0.619856766302477 1 1 1 + 1 0.641576871667133 0.662193599101410 0.722892711201778 1 1 1 + 1 0.646930425158124 0.553345241150987 0.582229771385203 1 1 1 + 1 0.655522124931470 0.737545982775598 0.563338167658147 1 1 1 + 6 0.685877309228313 0.646748701628663 0.625256323894093 1 1 1 + Force (eV/Angstrom) + 1 -0.899118087644392 0.084523349693067 -0.495039611432582 + 1 -0.291609906155486 0.077448902935584 -0.498684384417100 + 1 0.080031828551394 -0.258712507221812 0.077821498461400 + 1 -0.091901374410957 1.113830214078912 -0.406252407473180 + 6 1.207797841036323 -1.017282891161018 1.320903973575655 + Velocity (bohr/fs) + 1 0.043851964177123 0.027079100280837 0.005119043706270 + 1 -0.012210718167246 0.034940011549447 0.025514163657321 + 1 -0.027826737757092 0.031254885570889 -0.056402192333426 + 1 0.022488616508138 0.024271925560681 0.026047950680460 + 6 0.017247476904319 0.009295208804054 0.019043300530730 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2380000000E+03, Etot,Ep,Ek (eV) = -0.2193414000E+03 -0.2196402196E+03 0.2988195551E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2380000000E+03 0.46235E+03 0.30000E+03 0.43567E+03 0.10000E+03 0.10373E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.795282265561376 0.645761147771212 0.620364579334923 1 1 1 + 1 0.641070272170190 0.664005478006390 0.724481531883522 1 1 1 + 1 0.645419594548310 0.555122997723485 0.579207850700037 1 1 1 + 1 0.656756155069420 0.738297320989969 0.564910997385056 1 1 1 + 6 0.686741494711008 0.647281442474565 0.626210997316935 1 1 1 + Force (eV/Angstrom) + 1 -0.220126483779829 0.165334962012439 -0.532800149302591 + 1 -0.475287662924233 0.249225612474336 -0.122328564573009 + 1 -0.170003819170809 -0.528417601538459 -0.243876568375597 + 1 -0.103494342945118 0.989278384377660 -0.368361408128064 + 6 0.975381739872588 -0.875824936793137 1.259474946995408 + Velocity (bohr/fs) + 1 0.053974623681737 0.024819334472391 0.014415020822323 + 1 -0.005274751565387 0.031985505472083 0.031130722174629 + 1 -0.027013014064125 0.038373839086715 -0.054900358887303 + 1 0.024255812316771 0.005251013789527 0.033053704474667 + 6 0.015590408347454 0.010732108216218 0.017084751260910 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2390000000E+03, Etot,Ep,Ek (eV) = -0.2193412187E+03 -0.2196293182E+03 0.2880994652E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2390000000E+03 0.44577E+03 0.30000E+03 0.43577E+03 0.10000E+03 0.10417E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.798243831709161 0.646995401428610 0.621382386404578 1 1 1 + 1 0.641018616003063 0.665578799214927 0.726187444947081 1 1 1 + 1 0.644071490871275 0.557406553377109 0.576419367629050 1 1 1 + 1 0.658089249552334 0.738101726141665 0.566836421085390 1 1 1 + 6 0.687527326988815 0.647884539046756 0.627064496097541 1 1 1 + Force (eV/Angstrom) + 1 0.464224576699716 0.240091274000094 -0.536404254529058 + 1 -0.614547401237113 0.401354467064000 0.216036252248978 + 1 -0.374203767545588 -0.648507599240754 -0.515748886923421 + 1 -0.059406517431387 0.639965413424288 -0.202334336721051 + 6 0.591467642519246 -0.636797069628519 1.032001892085865 + Velocity (bohr/fs) + 1 0.051766954380997 0.021152582945359 0.024085107590803 + 1 0.004581922795478 0.026101536236233 0.030283212131224 + 1 -0.022091097763787 0.049018173108124 -0.048030162657318 + 1 0.025729118495510 -0.009484175137204 0.038215184684921 + 6 0.014401144364038 0.011880212745585 0.015345483336260 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2400000000E+03, Etot,Ep,Ek (eV) = -0.2193403985E+03 -0.2196077338E+03 0.2673353141E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2400000000E+03 0.41364E+03 0.30000E+03 0.43555E+03 0.10000E+03 0.10459E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.800761044066219 0.647999840739510 0.622913637345640 1 1 1 + 1 0.641555201995073 0.666767945634328 0.727686569028668 1 1 1 + 1 0.643081573449254 0.560310857746984 0.574124557199432 1 1 1 + 1 0.659479207701111 0.737293559121047 0.568955518352418 1 1 1 + 6 0.688265646192012 0.648538790043139 0.627835093330588 1 1 1 + Force (eV/Angstrom) + 1 0.962104101778270 0.303838852291891 -0.496928047267366 + 1 -0.669202698862823 0.512068774050190 0.433107419003983 + 1 -0.497830910645670 -0.584299264715264 -0.694879692048754 + 1 0.030407699982878 0.093700756041122 0.067439789663535 + 6 0.180220136769366 -0.331650460689241 0.683915616169824 + Velocity (bohr/fs) + 1 0.038866968155889 0.016233176049555 0.033430760286616 + 1 0.016192401402304 0.017840363754838 0.024412234043470 + 1 -0.014204251270251 0.060167911456105 -0.037081008911684 + 1 0.025991389282935 -0.016119590678333 0.039435196471223 + 6 0.013815420878001 0.012615280060017 0.014043074238095 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2410000000E+03, Etot,Ep,Ek (eV) = -0.2193395986E+03 -0.2195880358E+03 0.2484371727E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2410000000E+03 0.38440E+03 0.30000E+03 0.43503E+03 0.10000E+03 0.10497E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.802357334468348 0.648713446793054 0.624920545700388 1 1 1 + 1 0.642732345964687 0.667466942000752 0.728771124530550 1 1 1 + 1 0.642568177657906 0.563774450888345 0.572494882656107 1 1 1 + 1 0.660840059728771 0.736395702135205 0.571010062539563 1 1 1 + 6 0.688989488165705 0.649219682789552 0.628550751068450 1 1 1 + Force (eV/Angstrom) + 1 1.187839081316183 0.350274890851196 -0.414306024673682 + 1 -0.620979098732088 0.567029796880901 0.490571494670653 + 1 -0.520825360014027 -0.342902100961293 -0.750834857407403 + 1 0.138243651158316 -0.542855716667397 0.374681615442715 + 6 -0.179923787058559 -0.038958967456553 0.294197944002099 + Velocity (bohr/fs) + 1 0.019422475546879 0.010317247692002 0.041672133508132 + 1 0.027861049497229 0.008080792268553 0.016058307320536 + 1 -0.004991331374640 0.068553695900888 -0.024005693204421 + 1 0.024466074578550 -0.012057348298687 0.035436566897441 + 6 0.013815195943785 0.012896578600746 0.013300670250912 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2420000000E+03, Etot,Ep,Ek (eV) = -0.2193392895E+03 -0.2195829651E+03 0.2436755347E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2420000000E+03 0.37703E+03 0.30000E+03 0.43445E+03 0.10000E+03 0.10535E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.802816630353060 0.649091771210599 0.627324026020140 1 1 1 + 1 0.644503888486929 0.667623179856863 0.729386107083861 1 1 1 + 1 0.642553313686382 0.567566268462574 0.571583904045409 1 1 1 + 1 0.662068585521415 0.736017464332892 0.572705963077719 1 1 1 + 6 0.689727783562890 0.649903705141365 0.629242775647271 1 1 1 + Force (eV/Angstrom) + 1 1.119344129023551 0.377649394846185 -0.298152424411322 + 1 -0.470225049263881 0.561862001617335 0.382033890550080 + 1 -0.440632932260338 0.039187251649214 -0.673813457840474 + 1 0.206521455330744 -1.064042835563295 0.591115628613030 + 6 -0.414373386896010 0.079137740344126 -0.005529294095414 + Velocity (bohr/fs) + 1 -0.001444125595812 0.003733762833212 0.048115742416680 + 1 0.037730106111129 -0.002129118581591 0.008166299244729 + 1 0.003704279190794 0.071300550417385 -0.011120904502050 + 1 0.021347953775320 0.002475746002580 0.026701714031788 + 6 0.014266277095791 0.012866082263300 0.013081566084083 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2430000000E+03, Etot,Ep,Ek (eV) = -0.2193402053E+03 -0.2195964310E+03 0.2562256898E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2430000000E+03 0.39645E+03 0.30000E+03 0.43407E+03 0.10000E+03 0.10574E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.802204494797418 0.649108611233331 0.630012896572663 1 1 1 + 1 0.646725528426721 0.667241605794314 0.729635408421715 1 1 1 + 1 0.642960221683851 0.571320576166166 0.571317896811202 1 1 1 + 1 0.663099429855238 0.736657723807999 0.573836050249853 1 1 1 + 6 0.690499365909745 0.650581370294421 0.629935244398764 1 1 1 + Force (eV/Angstrom) + 1 0.758432938545924 0.387300609300122 -0.162108735624072 + 1 -0.232834464100532 0.500711027120560 0.127975354298751 + 1 -0.275922102697349 0.493088721041071 -0.481855984562322 + 1 0.174920830258808 -1.244140658801294 0.583873160715162 + 6 -0.425958435001097 -0.142772163155569 -0.069236437693267 + Velocity (bohr/fs) + 1 -0.018427096401194 -0.003184589623190 0.052278431363483 + 1 0.044088709268088 -0.011739229940017 0.003553679213666 + 1 0.010184938396462 0.066486545890050 -0.000668811577941 + 1 0.017898117630239 0.023351393903103 0.016074893281634 + 6 0.014904102518663 0.012914381817810 0.013138314481861 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2440000000E+03, Etot,Ep,Ek (eV) = -0.2193417745E+03 -0.2196137447E+03 0.2719702343E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2440000000E+03 0.42081E+03 0.30000E+03 0.43394E+03 0.10000E+03 0.10617E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.800866390458193 0.648754728759814 0.632856936917567 1 1 1 + 1 0.649170036525434 0.666380753265849 0.729762212294642 1 1 1 + 1 0.643631241144679 0.574602901442810 0.571513120076353 1 1 1 + 1 0.663962840714178 0.738488869431072 0.574407256515438 1 1 1 + 6 0.691305165842563 0.651270504450940 0.630633274969354 1 1 1 + Force (eV/Angstrom) + 1 0.142948072905304 0.384981410793409 -0.024296808827105 + 1 0.056121539031428 0.399946678367520 -0.212911694339670 + 1 -0.078057516155426 0.910585892241780 -0.235648149645216 + 1 0.034110538283765 -1.011889120069857 0.327703300992288 + 6 -0.158196257002529 -0.686034580179997 0.146072794071617 + Velocity (bohr/fs) + 1 -0.026579356680853 -0.010169254217984 0.053964318348711 + 1 0.045686934371171 -0.019884948503800 0.004321859530778 + 1 0.013386396991575 0.053791447313469 0.005820431460776 + 1 0.016007598414365 0.043755353740695 0.007830423422340 + 6 0.015347485363084 0.013543459519942 0.013079994446582 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2450000000E+03, Etot,Ep,Ek (eV) = -0.2193412122E+03 -0.2196142457E+03 0.2730335599E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2450000000E+03 0.42246E+03 0.30000E+03 0.43383E+03 0.10000E+03 0.10659E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.799391456831463 0.648032343716997 0.635724234064559 1 1 1 + 1 0.651560825325641 0.665137073477602 0.730092814335996 1 1 1 + 1 0.644376976928035 0.577013617775615 0.571933904748264 1 1 1 + 1 0.664793601110925 0.741288591016875 0.574664786574853 1 1 1 + 6 0.692123673808792 0.652014748320738 0.631319571394128 1 1 1 + Force (eV/Angstrom) + 1 -0.607116854118589 0.374437571828619 0.095498464986621 + 1 0.338396468823941 0.282434551893108 -0.540896585556833 + 1 0.080138094336046 1.170194370302959 -0.024634335833226 + 1 -0.156121789204066 -0.520588230325949 -0.056563464286392 + 6 0.335001615151082 -1.317676490939258 0.525952767393419 + Velocity (bohr/fs) + 1 -0.022381326469355 -0.017037583070043 0.053320357109256 + 1 0.042118838921865 -0.026056533359001 0.011139444126647 + 1 0.013367579849162 0.034972477233623 0.008174475467584 + 1 0.017111091234729 0.057615368622743 0.005378183478376 + 6 0.015213287241117 0.015064308579739 0.012569916193263 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2460000000E+03, Etot,Ep,Ek (eV) = -0.2193395921E+03 -0.2196053690E+03 0.2657768504E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2460000000E+03 0.41123E+03 0.30000E+03 0.43360E+03 0.10000E+03 0.10700E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.798497652875764 0.646951548622701 0.638500120486967 1 1 1 + 1 0.653627702464901 0.663623048537320 0.730941160288913 1 1 1 + 1 0.645046004868276 0.578304229033352 0.572378269301679 1 1 1 + 1 0.665773800620400 0.744586617442974 0.574976458941750 1 1 1 + 6 0.692915270824038 0.652864842209920 0.631963617607256 1 1 1 + Force (eV/Angstrom) + 1 -1.158508523336273 0.356945803664330 0.191544859479269 + 1 0.523021669952422 0.183427109303241 -0.668131584370446 + 1 0.110499958803849 1.159254649961961 0.035567096613100 + 1 -0.331217694392649 0.035786077147438 -0.432599235992767 + 6 0.852772000614720 -1.733143649786886 0.878188410840506 + Velocity (bohr/fs) + 1 -0.006412676752395 -0.023652352590908 0.050724283015331 + 1 0.034328010417926 -0.030269874297116 0.022074123470311 + 1 0.011643413255169 0.013904499896468 0.008075597512179 + 1 0.021518681659159 0.062000010951171 0.009802263419173 + 6 0.014311747886055 0.017379930332550 0.011504150364287 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2470000000E+03, Etot,Ep,Ek (eV) = -0.2193392611E+03 -0.2196128636E+03 0.2736024802E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2470000000E+03 0.42334E+03 0.30000E+03 0.43350E+03 0.10000E+03 0.10742E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.798712768352110 0.645529086523029 0.641092660984416 1 1 1 + 1 0.655193945485803 0.661933447948026 0.732429038953197 1 1 1 + 1 0.645609262717845 0.578485206669810 0.572788589181462 1 1 1 + 1 0.667071040298463 0.747850389588205 0.575702213457735 1 1 1 + 6 0.693638363974023 0.653854160931742 0.632537118234309 1 1 1 + Force (eV/Angstrom) + 1 -1.265188538753192 0.308512657161672 0.276960065796200 + 1 0.576321065979273 0.102730376148374 -0.542733954778891 + 1 0.020637496035052 0.898844029167688 -0.045398246750527 + 1 -0.437396255779156 0.474869309497774 -0.686677148554921 + 6 1.101175702335085 -1.779932188102893 1.002527536377955 + Velocity (bohr/fs) + 1 0.015507697693242 -0.029670884719980 0.046487035897158 + 1 0.024385346876080 -0.032857936695523 0.033025420328586 + 1 0.010457381321195 -0.004709333654867 0.008164512292667 + 1 0.028470171536108 0.057381547091543 0.019925210647691 + 6 0.012828670026299 0.020046411624219 0.010076656589711 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2480000000E+03, Etot,Ep,Ek (eV) = -0.2193410154E+03 -0.2196417178E+03 0.3007023813E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2480000000E+03 0.46527E+03 0.30000E+03 0.43382E+03 0.10000E+03 0.10789E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.800138916917609 0.643811317419855 0.643420096484642 1 1 1 + 1 0.656208536433122 0.660145514279538 0.734436420251050 1 1 1 + 1 0.646152766443969 0.577805814623833 0.573242364069982 1 1 1 + 1 0.668786953812555 0.750659618849740 0.577085252420261 1 1 1 + 6 0.694272998788263 0.654986463047370 0.633030085012660 1 1 1 + Force (eV/Angstrom) + 1 -0.848724992363114 0.202655770096603 0.368242874915302 + 1 0.500459713429316 0.029454980610766 -0.186012943769199 + 1 -0.138829535642467 0.478611066307607 -0.207373631003670 + 1 -0.460736990378710 0.723844306821686 -0.784013754496713 + 6 0.942143540236997 -1.430354380538321 0.814112766040474 + Velocity (bohr/fs) + 1 0.034626331318115 -0.034293988615906 0.040651698521442 + 1 0.014646737934518 -0.034053446052576 0.039616345053519 + 1 0.011526332472398 -0.017167297955422 0.010450628943285 + 1 0.036593058412442 0.046540154520743 0.033226417218817 + 6 0.011277757724759 0.022483070970953 0.008697797264260 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2490000000E+03, Etot,Ep,Ek (eV) = -0.2193424155E+03 -0.2196665951E+03 0.3241796215E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2490000000E+03 0.50159E+03 0.30000E+03 0.43449E+03 0.10000E+03 0.10839E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.802377461436641 0.641899567075327 0.645395051470931 1 1 1 + 1 0.656744089470923 0.658329386428866 0.736621852347669 1 1 1 + 1 0.646829157211245 0.576668298100452 0.573894636116253 1 1 1 + 1 0.670943882814579 0.752775987418893 0.579218746014618 1 1 1 + 6 0.694831950449103 0.656233666688483 0.633457653453363 1 1 1 + Force (eV/Angstrom) + 1 -0.146408484008362 0.037972914846570 0.457999209086095 + 1 0.348018353278709 -0.053788932124824 0.266978952200168 + 1 -0.293281642020616 0.018111159482210 -0.358937676720966 + 1 -0.403197745993119 0.751643555416035 -0.720054991492584 + 6 0.490836897805321 -0.749934465791760 0.360171887133502 + Velocity (bohr/fs) + 1 0.043626506615042 -0.036470279934990 0.033179008907155 + 1 0.006972941888772 -0.033833365194587 0.038884073166105 + 1 0.015434427656684 -0.021659747674116 0.015572455475278 + 1 0.044406647500815 0.033195563343841 0.046829499311776 + 6 0.010190102431880 0.024137945413591 0.007806496249630 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2500000000E+03, Etot,Ep,Ek (eV) = -0.2193421248E+03 -0.2196667043E+03 0.3245795406E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2500000000E+03 0.50221E+03 0.30000E+03 0.43517E+03 0.10000E+03 0.10889E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.804756147533973 0.639951469218185 0.646931611561899 1 1 1 + 1 0.656946520820895 0.656564745115288 0.738551733326555 1 1 1 + 1 0.647786275919100 0.575513445652232 0.574890481780320 1 1 1 + 1 0.673486750984492 0.754172885973123 0.582041473184837 1 1 1 + 6 0.695351472784532 0.657541113172423 0.633856288994757 1 1 1 + Force (eV/Angstrom) + 1 0.525172517339683 -0.152520060076108 0.519084050733122 + 1 0.182022579640997 -0.151588652277517 0.659696750407988 + 1 -0.383811259714534 -0.378422770118804 -0.428666029704254 + 1 -0.277042243507363 0.537683850699123 -0.505730533172480 + 6 -0.047830204150322 0.145445677391481 -0.238827890069297 + Velocity (bohr/fs) + 1 0.040200893089726 -0.035434293897632 0.024342083181241 + 1 0.002179151483671 -0.031975891493250 0.030503042917492 + 1 0.021558183868908 -0.018401021348204 0.022695692297923 + 1 0.050558866569766 0.021534642526987 0.057915735339779 + 6 0.009853853197527 0.024596762165541 0.007714394196341 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2510000000E+03, Etot,Ep,Ek (eV) = -0.2193408794E+03 -0.2196454626E+03 0.3045831666E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2510000000E+03 0.47127E+03 0.30000E+03 0.43553E+03 0.10000E+03 0.10936E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.806632140730974 0.638149362913965 0.647971306606880 1 1 1 + 1 0.656974720931675 0.654945203815049 0.739850155381274 1 1 1 + 1 0.649110777132617 0.574720817870348 0.576296644745141 1 1 1 + 1 0.676294802811784 0.755055115831934 0.585348283470819 1 1 1 + 6 0.695874837358987 0.658836875887338 0.634274109773929 1 1 1 + Force (eV/Angstrom) + 1 0.982031539814403 -0.330565985470825 0.533057854605246 + 1 0.045894770101142 -0.255310756664514 0.893734820018419 + 1 -0.385512305195957 -0.655080925697019 -0.386821418387730 + 1 -0.105300761689205 0.113880195977722 -0.178076161202225 + 6 -0.533593718635631 1.120561392542281 -0.855052149448129 + Velocity (bohr/fs) + 1 0.026569454649841 -0.031065172371066 0.014826312874914 + 1 0.000117823883308 -0.028295816311730 0.016453514107953 + 1 0.028516091635711 -0.009053818532477 0.030071114951810 + 1 0.054016848993260 0.015641774106311 0.064100212361921 + 6 0.010295163344013 0.023635842355416 0.008544666810796 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2520000000E+03, Etot,Ep,Ek (eV) = -0.2193396304E+03 -0.2196210322E+03 0.2814017081E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2520000000E+03 0.43540E+03 0.30000E+03 0.43553E+03 0.10000E+03 0.10980E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.807568137514099 0.636663672965324 0.648500760940232 1 1 1 + 1 0.656958990763679 0.653570044885394 0.740293098266828 1 1 1 + 1 0.650804289085299 0.574555230764846 0.578073071526707 1 1 1 + 1 0.679203648080380 0.755828340051424 0.588825547501045 1 1 1 + 6 0.696441065948887 0.660042622998318 0.634760617584565 1 1 1 + Force (eV/Angstrom) + 1 1.147647839042604 -0.460254453493195 0.490527634530177 + 1 -0.031986251013929 -0.348375903214882 0.914930770104924 + 1 -0.288555592141732 -0.771729188230839 -0.224383373304245 + 1 0.070242519210119 -0.402485255356659 0.180112340610110 + 6 -0.894393312881863 1.973288892611384 -1.357494462050151 + Velocity (bohr/fs) + 1 0.007308231717363 -0.023912842811195 0.005568812195507 + 1 -0.000007967392816 -0.022835960028790 0.000095600570581 + 1 0.034612489136266 0.003850521885858 0.035598966640216 + 1 0.054333922366235 0.018251972826046 0.064081796770403 + 6 0.011379028560705 0.021287560028114 0.010224025418110 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2530000000E+03, Etot,Ep,Ek (eV) = -0.2193393093E+03 -0.2196111976E+03 0.2718883147E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2530000000E+03 0.42068E+03 0.30000E+03 0.43538E+03 0.10000E+03 0.11022E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.807405610665999 0.635618536622361 0.648560684307753 1 1 1 + 1 0.656973877699133 0.652528349888847 0.739860273309930 1 1 1 + 1 0.652774005223712 0.575128339556584 0.580064277119022 1 1 1 + 1 0.682045257508289 0.756986821445796 0.592130408764756 1 1 1 + 6 0.697079141877764 0.661089854214867 0.635356174024444 1 1 1 + Force (eV/Angstrom) + 1 1.015869060444087 -0.520292394401031 0.393584259735717 + 1 -0.040872746195741 -0.414017855537003 0.715601023473235 + 1 -0.099706127415443 -0.715609762353271 0.047749645131821 + 1 0.205632224301954 -0.777396560992205 0.451965991978781 + 6 -1.075167843299811 2.421271807943946 -1.606500616402355 + Velocity (bohr/fs) + 1 -0.012259024148900 -0.015044591739916 -0.002427262923486 + 1 0.000650983152428 -0.015940726739011 -0.014651237233455 + 1 0.038124001531410 0.017302296546293 0.037196475471592 + 1 0.051838859029951 0.028923047037635 0.058365160831843 + 6 0.012873957283596 0.017952017491073 0.012473745546566 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2540000000E+03, Etot,Ep,Ek (eV) = -0.2193410232E+03 -0.2196178543E+03 0.2768310621E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2540000000E+03 0.42833E+03 0.30000E+03 0.43531E+03 0.10000E+03 0.11065E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.806270698273169 0.635071421946804 0.648243870495550 1 1 1 + 1 0.657027887853437 0.651882951023033 0.738742478096416 1 1 1 + 1 0.654839159643293 0.576386426969757 0.582009776954069 1 1 1 + 1 0.684690036645537 0.758889423522515 0.595002650102905 1 1 1 + 6 0.697803586910011 0.661942582706683 0.636080781959553 1 1 1 + Force (eV/Angstrom) + 1 0.592798855215133 -0.497185120642375 0.250439944041727 + 1 0.024318624890333 -0.441874186088050 0.314525333602337 + 1 0.163879177919947 -0.496521098099799 0.405102022733054 + 1 0.268442072155852 -0.780043561818986 0.536448055525845 + 6 -1.040449440510872 2.212749463726723 -1.507384392781793 + Velocity (bohr/fs) + 1 -0.026808120907524 -0.005842332732950 -0.008251939579522 + 1 0.000800701755181 -0.008199877302453 -0.023967894759107 + 1 0.037543608330304 0.028265037209657 0.033100799372793 + 1 0.047551241465878 0.043008829952786 0.049425757319941 + 6 0.014479744965937 0.014434720513638 0.014837234552937 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2550000000E+03, Etot,Ep,Ek (eV) = -0.2193427186E+03 -0.2196174293E+03 0.2747106207E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2550000000E+03 0.42505E+03 0.30000E+03 0.43521E+03 0.10000E+03 0.11107E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.804568361336970 0.635000210754475 0.647687336633892 1 1 1 + 1 0.657058620323410 0.651660512249097 0.737323620571078 1 1 1 + 1 0.656747449610656 0.578119782266602 0.583567514855630 1 1 1 + 1 0.687077864172851 0.761538679979515 0.597361405643520 1 1 1 + 6 0.698611612088222 0.662617559242509 0.636926479303400 1 1 1 + Force (eV/Angstrom) + 1 -0.082146720005800 -0.383780245058723 0.075329398579581 + 1 0.145160775484629 -0.427534877100349 -0.209236496669008 + 1 0.451465602926933 -0.188986686012663 0.782206221328673 + 1 0.273719142738763 -0.387214368644996 0.446648687151119 + 6 -0.780894944023603 1.385858158645209 -1.099046051865206 + Velocity (bohr/fs) + 1 -0.031426555360550 0.002125284586830 -0.011198259103057 + 1 -0.000732101983021 -0.000336777367393 -0.024920146905889 + 1 0.031978313797288 0.034464899208990 0.022362559144954 + 1 0.042647832939176 0.053565731353802 0.040534444518172 + 6 0.015862174765678 0.011703319216342 0.016815557350222 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2560000000E+03, Etot,Ep,Ek (eV) = -0.2193411855E+03 -0.2195892927E+03 0.2481071615E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2560000000E+03 0.38389E+03 0.30000E+03 0.43470E+03 0.10000E+03 0.11146E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.802944654891836 0.635296352380712 0.647058697792247 1 1 1 + 1 0.656950405516377 0.651847308041454 0.736105043330586 1 1 1 + 1 0.658223598622729 0.580034034815644 0.584376528288423 1 1 1 + 1 0.689203688900711 0.764558576383575 0.599292630960142 1 1 1 + 6 0.699482367189543 0.663181208670380 0.637860463906444 1 1 1 + Force (eV/Angstrom) + 1 -0.866258505340710 -0.207954317287390 -0.101751841392309 + 1 0.273840286204754 -0.380289284768022 -0.713271373170495 + 1 0.686366858965721 0.074186019645148 1.079419968195938 + 1 0.254752879505395 0.192041615931810 0.278216266384406 + 6 -0.342744837900289 0.323777524255630 -0.548178857847165 + Velocity (bohr/fs) + 1 -0.022848999200181 0.007477043840056 -0.010959289534919 + 1 -0.004521626799886 0.006969337077092 -0.016576811324793 + 1 0.021687541897113 0.035503178139450 0.005525659934042 + 1 0.037868232058838 0.055330910628051 0.033978628837841 + 6 0.016715035505193 0.010405678125063 0.018065827656814 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2570000000E+03, Etot,Ep,Ek (eV) = -0.2193380205E+03 -0.2195564288E+03 0.2184083254E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2570000000E+03 0.33794E+03 0.30000E+03 0.43373E+03 0.10000E+03 0.11179E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.802150127404299 0.635791546995143 0.646527455380489 1 1 1 + 1 0.656580071951880 0.652398115120032 0.735569206415347 1 1 1 + 1 0.659042760196136 0.581877276822153 0.584152325517831 1 1 1 + 1 0.691085665255631 0.767394651369512 0.600957548849680 1 1 1 + 6 0.700380655261199 0.663718848787579 0.638838484160976 1 1 1 + Force (eV/Angstrom) + 1 -1.468601444522057 -0.038255587150528 -0.243251127562624 + 1 0.331643020552841 -0.318345009978154 -1.005133625034180 + 1 0.777308690178045 0.140243892427749 1.177687394108655 + 1 0.232712146682283 0.704491942546548 0.122615915273713 + 6 0.129120935442806 -0.485182474642459 -0.058839113019406 + Velocity (bohr/fs) + 1 -0.001732084392771 0.009703812763417 -0.007839017458578 + 1 -0.009997732296861 0.013287917720251 -0.001035231645100 + 1 0.008449783513028 0.033563833475257 -0.014888045771847 + 1 0.033459506203481 0.047222491629522 0.030353426806927 + 6 0.016877179496852 0.010528187088846 0.018526564099097 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2580000000E+03, Etot,Ep,Ek (eV) = -0.2193378814E+03 -0.2195639260E+03 0.2260445999E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2580000000E+03 0.34975E+03 0.30000E+03 0.43289E+03 0.10000E+03 0.11214E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.802761338974314 0.636323359694914 0.646229051913622 1 1 1 + 1 0.655892291098402 0.653253640688417 0.735995479131716 1 1 1 + 1 0.659117885196767 0.583586277971210 0.582800845381648 1 1 1 + 1 0.692744890533342 0.769556389663855 0.602505099306535 1 1 1 + 6 0.701268570943567 0.664295464005797 0.639821231009096 1 1 1 + Force (eV/Angstrom) + 1 -1.562558827386007 0.036714583096552 -0.323272568883049 + 1 0.252985320907570 -0.257540995032399 -0.955836595414553 + 1 0.677844730659054 -0.045760010428226 1.013096670872469 + 1 0.215245717214826 1.002716859679334 0.026158961827324 + 6 0.413351984884018 -0.729683961164103 0.232462799214499 + Velocity (bohr/fs) + 1 0.025682302167439 0.009717749895419 -0.002715270042839 + 1 -0.015285221544917 0.018496339624658 0.016700153763142 + 1 -0.004710899131485 0.032709303383645 -0.034701911037881 + 1 0.029408090592973 0.031782172462976 0.029007878691542 + 6 0.016465433790230 0.011450290331826 0.018394780917523 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2590000000E+03, Etot,Ep,Ek (eV) = -0.2193410667E+03 -0.2196142559E+03 0.2731891295E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2590000000E+03 0.42270E+03 0.30000E+03 0.43279E+03 0.10000E+03 0.11257E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.804868225209209 0.636820029351872 0.646240083574992 1 1 1 + 1 0.654962353771557 0.654355683402068 0.737336674572575 1 1 1 + 1 0.658544180103707 0.585339080407656 0.580479633420242 1 1 1 + 1 0.694198083525855 0.770758331644110 0.604027610516368 1 1 1 + 6 0.702123281726316 0.664930695327410 0.640785303932340 1 1 1 + Force (eV/Angstrom) + 1 -1.076399256306634 -0.009736359486351 -0.344670809022205 + 1 0.044158610569997 -0.201020154380423 -0.599555730125069 + 1 0.427736815539456 -0.382404259579429 0.634051059659555 + 1 0.200632172419791 1.038781271575751 -0.001836509737820 + 6 0.400400057518902 -0.439145475432831 0.311024875386298 + Velocity (bohr/fs) + 1 0.049549537988988 0.009473753740675 0.003325736146089 + 1 -0.017972647438243 0.022643653353992 0.030767416012619 + 1 -0.014709987652872 0.036581701988906 -0.049599026517081 + 1 0.025646812334628 0.013318477405063 0.028787901836523 + 6 0.015847782849216 0.012337450748981 0.017982264996020 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2600000000E+03, Etot,Ep,Ek (eV) = -0.2193433655E+03 -0.2196619273E+03 0.3185618576E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2600000000E+03 0.49290E+03 0.30000E+03 0.43339E+03 0.10000E+03 0.11306E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.808005436234914 0.637326018610727 0.646581032669065 1 1 1 + 1 0.653990148010457 0.655650141752665 0.739251762208732 1 1 1 + 1 0.657561047149739 0.587457918575220 0.577551510480797 1 1 1 + 1 0.695459232256105 0.770965956608571 0.605551879625513 1 1 1 + 6 0.702945828048258 0.665601203560622 0.641724391975520 1 1 1 + Force (eV/Angstrom) + 1 -0.269477667411800 -0.119012285293738 -0.329640919305475 + 1 -0.222122127513344 -0.140088459101256 -0.102975368334060 + 1 0.115704154392803 -0.705335153746435 0.158904476086869 + 1 0.185115794582672 0.818256113190784 0.032734873995778 + 6 0.185242332592370 0.153734729090751 0.242205445819501 + Velocity (bohr/fs) + 1 0.061721903334110 0.010638180824856 0.009424338900215 + 1 -0.016363111745817 0.025728704143180 0.037121240085275 + 1 -0.019624970526081 0.046419422887419 -0.056770666295906 + 1 0.022158034792831 -0.003476919788073 0.028508451188632 + 6 0.015403270817908 0.012554082114394 0.017562354248416 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2610000000E+03, Etot,Ep,Ek (eV) = -0.2193428300E+03 -0.2196722201E+03 0.3293901264E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2610000000E+03 0.50966E+03 0.30000E+03 0.43415E+03 0.10000E+03 0.11357E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.811400590137926 0.637945925922972 0.647237512649317 1 1 1 + 1 0.653230556605251 0.657078692180596 0.741265417429562 1 1 1 + 1 0.656467162671212 0.590251900552552 0.574471284852573 1 1 1 + 1 0.696543188934975 0.770390350301075 0.607044815052473 1 1 1 + 6 0.703753493703639 0.666259362158574 0.642644023459135 1 1 1 + Force (eV/Angstrom) + 1 0.515895639685679 -0.212899132062900 -0.294756266656636 + 1 -0.456431358349759 -0.068430509700214 0.354944003229337 + 1 -0.171232687198429 -0.888853506857693 -0.289637455330557 + 1 0.165876392953275 0.384222173470401 0.115732098429145 + 6 -0.060401277869710 0.791862260039271 0.118328383497058 + Velocity (bohr/fs) + 1 0.059493252605903 0.013640050433498 0.015071505096511 + 1 -0.010226145734608 0.027614589118923 0.034842388114931 + 1 -0.019122759977347 0.060837566525925 -0.055588292515684 + 1 0.018983595091341 -0.014352360749180 0.027165687821349 + 6 0.015308514441384 0.011836358729724 0.017288703249904 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2620000000E+03, Etot,Ep,Ek (eV) = -0.2193407663E+03 -0.2196525331E+03 0.3117668118E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2620000000E+03 0.48239E+03 0.30000E+03 0.43463E+03 0.10000E+03 0.11405E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.814301930928449 0.638769619379086 0.648176132074578 1 1 1 + 1 0.652907859355308 0.658572744001415 0.742939321759881 1 1 1 + 1 0.655537181392714 0.593896689326848 0.571668298964926 1 1 1 + 1 0.697468369435890 0.769446968163015 0.608426972206960 1 1 1 + 6 0.704566011442576 0.666853909820039 0.643554149527898 1 1 1 + Force (eV/Angstrom) + 1 1.073779759050773 -0.249472551249093 -0.248233189474361 + 1 -0.599392529972202 0.012692625925119 0.662444937980563 + 1 -0.378432177615391 -0.884652564698258 -0.628623454940773 + 1 0.138255315477710 -0.165506181524788 0.215714912260699 + 6 -0.239817659728917 1.291517705324705 0.005382574230505 + Velocity (bohr/fs) + 1 0.045115927760990 0.017821827351823 0.019982404393539 + 1 -0.000677074878073 0.028118693077403 0.025640930186461 + 1 -0.014151487022161 0.076877490730233 -0.047283367239838 + 1 0.016232970422162 -0.016330469530054 0.024168018394401 + 6 0.015536385463091 0.010255039692666 0.017194804635249 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2630000000E+03, Etot,Ep,Ek (eV) = -0.2193392662E+03 -0.2196342097E+03 0.2949435157E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2630000000E+03 0.45636E+03 0.30000E+03 0.43485E+03 0.10000E+03 0.11451E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.816175454299796 0.639832106900388 0.649352359253207 1 1 1 + 1 0.653158898086172 0.660054646494673 0.743979136612574 1 1 1 + 1 0.654969433785368 0.598388263774138 0.569467028775161 1 1 1 + 1 0.698261212536753 0.768662007838106 0.609602647964747 1 1 1 + 6 0.705397793928290 0.667344708818549 0.644463843210114 1 1 1 + Force (eV/Angstrom) + 1 1.330612836618153 -0.217937637327375 -0.194096101027138 + 1 -0.622607612357052 0.098206850153217 0.768919129506172 + 1 -0.477710327705524 -0.694154091098679 -0.810717645692892 + 1 0.095659812296510 -0.664827013724129 0.279935941471692 + 6 -0.328311631699348 1.482200584356779 -0.038010224395495 + Velocity (bohr/fs) + 1 0.023370146559298 0.022049173464323 0.023982914122138 + 1 0.010374925436432 0.027115697249465 0.012695402951184 + 1 -0.006408372344586 0.091156516609192 -0.034265694208669 + 1 0.014117397783357 -0.008820779132192 0.019685258367145 + 6 0.015967604769689 0.008149742719562 0.017219569548610 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2640000000E+03, Etot,Ep,Ek (eV) = -0.2193398478E+03 -0.2196401539E+03 0.3003060612E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2640000000E+03 0.46465E+03 0.30000E+03 0.43515E+03 0.10000E+03 0.11497E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.816775320722289 0.641103203401372 0.650714374394357 1 1 1 + 1 0.654005894175980 0.661442545808584 0.744282945344289 1 1 1 + 1 0.654858948472266 0.603544279565577 0.568041774068322 1 1 1 + 1 0.698962490472073 0.768513417103593 0.610510370229769 1 1 1 + 6 0.706255949953197 0.667716441444042 0.645376590284432 1 1 1 + Force (eV/Angstrom) + 1 1.264336598825892 -0.121324028529969 -0.137899374411205 + 1 -0.517660780462679 0.180480890594388 0.662055629841779 + 1 -0.456725235530174 -0.351725296903872 -0.808288452234645 + 1 0.031275489451561 -0.924208349815299 0.249973748528878 + 6 -0.320915983849372 1.219172396682224 0.039285274835239 + Velocity (bohr/fs) + 1 -0.000099066727362 0.025117520110018 0.026985543967962 + 1 0.020687728356442 0.024595192634367 -0.000246603307684 + 1 0.002042839550596 0.100615647524764 -0.019623096975108 + 1 0.012969370916381 0.005550757113396 0.014892654947817 + 6 0.016460379013907 0.006099357003981 0.017218601764736 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2650000000E+03, Etot,Ep,Ek (eV) = -0.2193422008E+03 -0.2196612877E+03 0.3190869063E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2650000000E+03 0.49371E+03 0.30000E+03 0.43573E+03 0.10000E+03 0.11547E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.816164969528905 0.642490430746541 0.652208386230283 1 1 1 + 1 0.655348392963524 0.662657689581503 0.743953037242473 1 1 1 + 1 0.655185638612414 0.609036965315520 0.567390209630762 1 1 1 + 1 0.699633831641888 0.769249474671380 0.611178818685698 1 1 1 + 6 0.707139885418920 0.667990236963798 0.646286181540814 1 1 1 + Force (eV/Angstrom) + 1 0.879571626660323 0.034253392753111 -0.083233396643246 + 1 -0.295409042450105 0.250808530318003 0.362119800417159 + 1 -0.324685643550293 0.087642509358841 -0.627997632652617 + 1 -0.056515910820370 -0.846559452936736 0.099851172215200 + 6 -0.200083217978248 0.474537835996180 0.251393403135602 + Velocity (bohr/fs) + 1 -0.019488978038813 0.025905003401269 0.028985510556004 + 1 0.028041285551139 0.020694529573493 -0.009509439526145 + 1 0.009110067271940 0.103004062181934 -0.006633054083920 + 1 0.013197650059111 0.021565915896953 0.011728772227873 + 6 0.016855825821421 0.004813803586592 0.016997971954148 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2660000000E+03, Etot,Ep,Ek (eV) = -0.2193439187E+03 -0.2196611547E+03 0.3172360314E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2660000000E+03 0.49085E+03 0.30000E+03 0.43629E+03 0.10000E+03 0.11596E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.814712696114811 0.643844870889828 0.653782068719531 1 1 1 + 1 0.656973656030291 0.663632760495750 0.743276509607592 1 1 1 + 1 0.655823116469862 0.614445760028200 0.567339761856652 1 1 1 + 1 0.700359269601209 0.770795855347572 0.611751690024195 1 1 1 + 6 0.708039893731541 0.668225912474975 0.647175578161580 1 1 1 + Force (eV/Angstrom) + 1 0.196614340820522 0.238698756790687 -0.038001053922552 + 1 0.015225132150852 0.302721512852423 -0.080752131501342 + 1 -0.107286441787161 0.557348026456839 -0.303880569132276 + 1 -0.155150967498233 -0.519897124977110 -0.127412306784208 + 6 0.057265076123009 -0.578309905426567 0.548420585262890 + Velocity (bohr/fs) + 1 -0.029222207388847 0.023436372557370 0.030081977847103 + 1 0.030575321806524 0.015688299214512 -0.012054181918254 + 1 0.013016904478936 0.097170645836253 0.001795028550814 + 1 0.015112005323660 0.033924407525339 0.011978040339531 + 6 0.016964227097380 0.004892568263047 0.016390900221202 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2670000000E+03, Etot,Ep,Ek (eV) = -0.2193421243E+03 -0.2196155118E+03 0.2733875520E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2670000000E+03 0.42300E+03 0.30000E+03 0.43615E+03 0.10000E+03 0.11638E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.813072224289775 0.644970829598168 0.655392125655997 1 1 1 + 1 0.658584345665307 0.664318067665201 0.742677277569591 1 1 1 + 1 0.656563288453158 0.619321063580046 0.567580187271080 1 1 1 + 1 0.701233217406849 0.772839879340959 0.612446519880931 1 1 1 + 6 0.708935301894233 0.668508044089088 0.648020919712699 1 1 1 + Force (eV/Angstrom) + 1 -0.640712299667669 0.458344152390157 -0.006108644213225 + 1 0.336424142899799 0.332407243445463 -0.533772125809250 + 1 0.124443395475896 0.954640466289836 0.059326677203936 + 1 -0.245694266588792 -0.106972772695060 -0.360829475345898 + 6 0.432777078261297 -1.639053938884220 0.835211974653835 + Velocity (bohr/fs) + 1 -0.025205701489352 0.017132184706126 0.030480914296276 + 1 0.027394939281324 0.009944074667225 -0.006496308355226 + 1 0.012861733746139 0.083495936056339 0.004006820183959 + 1 0.018737325403209 0.039593937393822 0.016393791322482 + 6 0.016592277188783 0.006575583227857 0.015340700764711 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2680000000E+03, Etot,Ep,Ek (eV) = -0.2193381277E+03 -0.2195520042E+03 0.2138764641E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2680000000E+03 0.33092E+03 0.30000E+03 0.43510E+03 0.10000E+03 0.11671E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.812045039553388 0.645658063232922 0.657008029760726 1 1 1 + 1 0.659873011541364 0.664685196034769 0.742588969940578 1 1 1 + 1 0.657184343747494 0.623282589337115 0.567763825442372 1 1 1 + 1 0.702342342719666 0.774986297217473 0.613486734177062 1 1 1 + 6 0.709795944723826 0.668921842233185 0.648799168009659 1 1 1 + Force (eV/Angstrom) + 1 -1.314909033746816 0.629401565190299 0.021049148171829 + 1 0.560138952229993 0.341559158970420 -0.815867562688652 + 1 0.276475710156738 1.195292049318004 0.314656457626805 + 1 -0.311110485985557 0.247089548278541 -0.538360259646798 + 6 0.797275179370057 -2.417247145124169 1.010942192418615 + Velocity (bohr/fs) + 1 -0.007518692426690 0.007294406790743 0.030345789553872 + 1 0.019286253147735 0.003848595105930 0.005710088145936 + 1 0.009235745558366 0.064051539926096 0.000624446008542 + 1 0.023773172853145 0.038326694785434 0.024526233283575 + 6 0.015658647661810 0.009654381253573 0.013939439939385 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2690000000E+03, Etot,Ep,Ek (eV) = -0.2193368445E+03 -0.2195285965E+03 0.1917519511E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2690000000E+03 0.29669E+03 0.30000E+03 0.43372E+03 0.10000E+03 0.11701E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.812276480152527 0.645742836365971 0.658603785710336 1 1 1 + 1 0.660625514794306 0.664725385429832 0.743281607273140 1 1 1 + 1 0.657540757667765 0.626099986627488 0.567646275790483 1 1 1 + 1 0.703749261666689 0.776896202029110 0.615042264624380 1 1 1 + 6 0.710592541792741 0.669529819797591 0.649496206501784 1 1 1 + Force (eV/Angstrom) + 1 -1.450096017211368 0.672775358966016 0.065978110609225 + 1 0.595341683053927 0.332588704738866 -0.781652520768058 + 1 0.275531379558103 1.238934764983391 0.343751436731770 + 1 -0.342551737246351 0.467658413086772 -0.628947939601706 + 6 0.927750454560120 -2.716380643242430 0.993013719649752 + Velocity (bohr/fs) + 1 0.017488535996828 -0.004482727496562 0.029558698572372 + 1 0.008835867830904 -0.002248525625608 0.020158361802549 + 1 0.004243289078361 0.042035932410734 -0.005330319464442 + 1 0.029685017579259 0.031862379094975 0.035083589324982 + 6 0.014349325349176 0.013550887645047 0.012418405041353 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2700000000E+03, Etot,Ep,Ek (eV) = -0.2193399908E+03 -0.2195630030E+03 0.2230122055E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2700000000E+03 0.34506E+03 0.30000E+03 0.43283E+03 0.10000E+03 0.11735E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.813895946492889 0.645183631786357 0.660136387693039 1 1 1 + 1 0.660808159519885 0.664447222331034 0.744722439074648 1 1 1 + 1 0.657633434123205 0.627731480829320 0.567199688725138 1 1 1 + 1 0.705484069679923 0.778358466196431 0.617199821364919 1 1 1 + 6 0.711314611916481 0.670356006418406 0.650113475397809 1 1 1 + Force (eV/Angstrom) + 1 -0.964732782835838 0.561643788195910 0.142770302819298 + 1 0.442770198163061 0.304222872612871 -0.445185920230522 + 1 0.123544293438791 1.103708813873920 0.143417262236954 + 1 -0.336910625124505 0.520972808292181 -0.622944665328661 + 6 0.737328494585001 -2.497369909701137 0.774214771892114 + Velocity (bohr/fs) + 1 0.039328704203951 -0.015647047638671 0.027670738456044 + 1 -0.000553012284800 -0.008007969924654 0.031254120604933 + 1 0.000633973243859 0.020848620991150 -0.009736365280408 + 1 0.035830203641434 0.022921011421496 0.046405942722621 + 6 0.013085503538340 0.017508208508694 0.011077050078282 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2710000000E+03, Etot,Ep,Ek (eV) = -0.2193427220E+03 -0.2196127585E+03 0.2700365280E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2710000000E+03 0.41782E+03 0.30000E+03 0.43268E+03 0.10000E+03 0.11777E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.816438850950509 0.644086824161040 0.661532330549006 1 1 1 + 1 0.660566986494639 0.663877858392261 0.746589400945873 1 1 1 + 1 0.657607854506330 0.628306509647971 0.566615823266253 1 1 1 + 1 0.707541367110832 0.779322057407063 0.619953658090074 1 1 1 + 6 0.711977451845267 0.671382808786082 0.650668550994359 1 1 1 + Force (eV/Angstrom) + 1 -0.138982709078054 0.345160192587713 0.231743497893880 + 1 0.178679175015629 0.255976835676072 0.046386014435222 + 1 -0.114292999821175 0.848246391742946 -0.189020169352895 + 1 -0.299491400679949 0.407797856685198 -0.528784442241559 + 6 0.373657603085316 -1.863350483051523 0.433966817235482 + Velocity (bohr/fs) + 1 0.049310915777598 -0.023848354278220 0.024283564838062 + 1 -0.006173517904978 -0.013074521995912 0.034860942348729 + 1 0.000550302795362 0.003194769081396 -0.009323923966917 + 1 0.041585943878858 0.014521033937149 0.056822398513558 + 6 0.012242247149511 0.020818065705645 0.010160020741880 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2720000000E+03, Etot,Ep,Ek (eV) = -0.2193425254E+03 -0.2196364683E+03 0.2939428937E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2720000000E+03 0.45481E+03 0.30000E+03 0.43290E+03 0.10000E+03 0.11823E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.819114789066243 0.642659630667153 0.662706449514265 1 1 1 + 1 0.660154782522890 0.663063474514906 0.748411962321334 1 1 1 + 1 0.657691675662859 0.628069600627565 0.566212887109675 1 1 1 + 1 0.709885336436902 0.779895306243412 0.623213645034716 1 1 1 + 6 0.712610275556263 0.672559295606738 0.651188765685117 1 1 1 + Force (eV/Angstrom) + 1 0.647480393286627 0.105316044804515 0.300995560931026 + 1 -0.093015478629677 0.190708686446026 0.508608051226295 + 1 -0.349326708921975 0.536308718959389 -0.517701344203007 + 1 -0.238771823420824 0.142776128150476 -0.364612568481406 + 6 0.033527477012039 -0.980045678541429 0.070181148384935 + Velocity (bohr/fs) + 1 0.044711966586736 -0.027922546534734 0.019465372072176 + 1 -0.006948276570386 -0.017114430306863 0.029841471093555 + 1 0.004743367091634 -0.009327409099177 -0.002932200987900 + 1 0.046454098239879 0.009541538728610 0.064902449981202 + 6 0.011933187098311 0.022976249308719 0.009777364294769 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2730000000E+03, Etot,Ep,Ek (eV) = -0.2193408281E+03 -0.2196345268E+03 0.2936987314E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2730000000E+03 0.45443E+03 0.30000E+03 0.43312E+03 0.10000E+03 0.11868E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.821170961702897 0.641131629103030 0.663592456808567 1 1 1 + 1 0.659831612571742 0.662066545093862 0.749747686232988 1 1 1 + 1 0.658109870859677 0.627319339181995 0.566305492478273 1 1 1 + 1 0.712457857136986 0.780331890377044 0.626822637579414 1 1 1 + 6 0.713240405977885 0.673814510290252 0.651703342667401 1 1 1 + Force (eV/Angstrom) + 1 1.175886781615925 -0.097216138121659 0.330288679858042 + 1 -0.297210391286418 0.116828552682869 0.815928271939209 + 1 -0.512295903496608 0.224135522104651 -0.735796130627156 + 1 -0.166690411018131 -0.215051740877433 -0.163561404335765 + 6 -0.202679505058061 -0.028106556194854 -0.248841373574804 + Velocity (bohr/fs) + 1 0.028221089137188 -0.027995803622115 0.013755918049982 + 1 -0.003419000028061 -0.019895855239511 0.017862114174417 + 1 0.012536044893852 -0.016205010582418 0.008404667156524 + 1 0.050121175343486 0.010195213034300 0.069679355246174 + 6 0.012061576219140 0.023741453134975 0.009912970290773 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2740000000E+03, Etot,Ep,Ek (eV) = -0.2193394010E+03 -0.2196335453E+03 0.2941443474E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2740000000E+03 0.45512E+03 0.30000E+03 0.43334E+03 0.10000E+03 0.11913E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.822101580512581 0.639696682412910 0.664162313183044 1 1 1 + 1 0.659792931143264 0.660957787878998 0.750302407072431 1 1 1 + 1 0.659018433516812 0.626354536167789 0.567102398774175 1 1 1 + 1 0.715189933189655 0.780974321122547 0.630588190404807 1 1 1 + 6 0.713886817808248 0.675071982796182 0.652237909278702 1 1 1 + Force (eV/Angstrom) + 1 1.386346273927001 -0.232690597916123 0.314857865548139 + 1 -0.398964730042477 0.044833773197078 0.916625511988204 + 1 -0.569573708645687 -0.052031035351240 -0.790999012219588 + 1 -0.092307671824036 -0.535050704209528 0.029179981698098 + 6 -0.327653650996030 0.779185799280487 -0.468789052904995 + Velocity (bohr/fs) + 1 0.005047768975603 -0.025012064730320 0.007921090724070 + 1 0.002877339385789 -0.021357959878111 0.002192570201725 + 1 0.022320678200735 -0.017761556098117 0.022213291079239 + 1 0.052463602970026 0.016979281359538 0.070894726238214 + 6 0.012464107648641 0.023171371860711 0.010457663373086 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2750000000E+03, Etot,Ep,Ek (eV) = -0.2193398071E+03 -0.2196548112E+03 0.3150041640E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2750000000E+03 0.48740E+03 0.30000E+03 0.43388E+03 0.10000E+03 0.11962E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.821705194564220 0.638484466173612 0.664430788947533 1 1 1 + 1 0.660136137057807 0.659806115967082 0.749979737869697 1 1 1 + 1 0.660472189705783 0.625439537039362 0.568656445960895 1 1 1 + 1 0.718010365753261 0.782128900126848 0.634325812275804 1 1 1 + 6 0.714559550321684 0.676266862675982 0.652810134094181 1 1 1 + Force (eV/Angstrom) + 1 1.276984939330432 -0.283422055767223 0.256351326291218 + 1 -0.385749307076845 -0.013694482158643 0.801251155983369 + 1 -0.507223111554487 -0.258870313931571 -0.663541688405015 + 1 -0.016742759962350 -0.656665859048827 0.174007253127251 + 6 -0.371169977236117 1.216728753239866 -0.565790510138272 + Velocity (bohr/fs) + 1 -0.019039902037632 -0.020344244315867 0.002754966802166 + 1 0.009974441492921 -0.021639589513353 -0.013344231159455 + 1 0.032059432218249 -0.014949705517229 0.035368432166312 + 1 0.053449875691814 0.027757391259614 0.069057062472551 + 6 0.012994526067384 0.021656440484433 0.011242925968287 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2760000000E+03, Etot,Ep,Ek (eV) = -0.2193422152E+03 -0.2196904396E+03 0.3482243965E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2760000000E+03 0.53880E+03 0.30000E+03 0.43493E+03 0.10000E+03 0.12016E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.820086484062240 0.637543540320858 0.664453886312615 1 1 1 + 1 0.660848580568707 0.658667552355254 0.748890114467732 1 1 1 + 1 0.662411457700195 0.624772327474600 0.570845632430083 1 1 1 + 1 0.720846824415506 0.783912036898995 0.637896875144065 1 1 1 + 6 0.715262099219912 0.677364001749901 0.653427809319435 1 1 1 + Force (eV/Angstrom) + 1 0.859634794754778 -0.235671062228149 0.160017584094895 + 1 -0.258503847999927 -0.048386995817173 0.484316215500601 + 1 -0.325992618223352 -0.372135850670985 -0.356439634209164 + 1 0.066554132256365 -0.495407225104234 0.261732479206787 + 6 -0.347094250043082 1.156496595799702 -0.545413696247604 + Velocity (bohr/fs) + 1 -0.038363894854915 -0.015649468018700 -0.001010752340687 + 1 0.015801188827792 -0.021078112889622 -0.024971145512245 + 1 0.039595192803352 -0.009242766468638 0.044593336082309 + 1 0.052999372223614 0.038176958039797 0.065116149953819 + 6 0.013539700214739 0.019855124120613 0.012086347905153 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2770000000E+03, Etot,Ep,Ek (eV) = -0.2193441407E+03 -0.2197039158E+03 0.3597751912E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2770000000E+03 0.55667E+03 0.30000E+03 0.43614E+03 0.10000E+03 0.12072E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.817644934790268 0.636828197806691 0.664323815526668 1 1 1 + 1 0.661808462863639 0.657575304570059 0.747336905643816 1 1 1 + 1 0.664662764442506 0.624461324763613 0.573376001401396 1 1 1 + 1 0.723619577745372 0.786169375360321 0.641217408796231 1 1 1 + 6 0.715992530480273 0.678368238515912 0.654089298068508 1 1 1 + Force (eV/Angstrom) + 1 0.172814370116675 -0.083843910325973 0.033610256886412 + 1 -0.039364945900090 -0.054890891098990 0.018986900869886 + 1 -0.049513310036334 -0.387088269674639 0.091188927325356 + 1 0.159054703311066 -0.110688664046696 0.309936619758599 + 6 -0.249695652557689 0.640781838274550 -0.448136994911814 + Velocity (bohr/fs) + 1 -0.047701560293416 -0.012759714200483 -0.002761959141157 + 1 0.018495170513907 -0.020144048154979 -0.029523114049512 + 1 0.042991339410434 -0.002376199987847 0.046992313622782 + 1 0.050958923261887 0.043658603847750 0.059945866544918 + 6 0.013992673388042 0.018490960765900 0.012840468924042 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2780000000E+03, Etot,Ep,Ek (eV) = -0.2193431635E+03 -0.2196661916E+03 0.3230281331E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2780000000E+03 0.49981E+03 0.30000E+03 0.43678E+03 0.10000E+03 0.12122E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.815037968338105 0.636193110326946 0.664161573145755 1 1 1 + 1 0.662806025117390 0.656535598112403 0.745765522639129 1 1 1 + 1 0.666961465114632 0.624520841298287 0.575819084719250 1 1 1 + 1 0.726240084589600 0.788532664540175 0.644241272433952 1 1 1 + 6 0.716743019994572 0.679321000758042 0.654786786025219 1 1 1 + Force (eV/Angstrom) + 1 -0.652479713843151 0.143207407008976 -0.102138445996912 + 1 0.216453744746631 -0.040681302742662 -0.485335839574247 + 1 0.265180442500690 -0.333887690883584 0.590081393326755 + 1 0.250101238086155 0.328785627045932 0.342761594902056 + 6 -0.082166721648749 -0.098073258835199 -0.338139924740013 + Velocity (bohr/fs) + 1 -0.043363376240820 -0.013296608887549 -0.002142177243130 + 1 0.016893545937320 -0.019279675165314 -0.025305366081491 + 1 0.041040805091116 0.004144442904757 0.040830776044104 + 1 0.047258439574230 0.041686093681699 0.054042740494575 + 6 0.014244562289125 0.018079036190206 0.013437265803207 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2790000000E+03, Etot,Ep,Ek (eV) = -0.2193392007E+03 -0.2195956779E+03 0.2564772166E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2790000000E+03 0.39684E+03 0.30000E+03 0.43638E+03 0.10000E+03 0.12161E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.813055552693398 0.635420945326195 0.664097097251012 1 1 1 + 1 0.663596398767126 0.655534831624738 0.744658701036219 1 1 1 + 1 0.669006336194860 0.624899953710837 0.577697344636699 1 1 1 + 1 0.728621195592273 0.790581241515963 0.646937046130607 1 1 1 + 6 0.717500110028148 0.680281641304459 0.655511437035862 1 1 1 + Force (eV/Angstrom) + 1 -1.334293881577471 0.341600699253230 -0.214243482873298 + 1 0.412592263176269 -0.035596588609269 -0.859716272034336 + 1 0.524863714430050 -0.288275157726918 0.994058848482831 + 1 0.321223523316798 0.671116250485913 0.368800493037273 + 6 0.076508919138118 -0.692302791153865 -0.282049729587376 + Velocity (bohr/fs) + 1 -0.025394620231032 -0.017681305056791 0.000719240735686 + 1 0.011204334916321 -0.018589803495083 -0.013140460493028 + 1 0.033895496372715 0.009771401331628 0.026503512204897 + 1 0.042091270419344 0.032642792063180 0.047607238445692 + 6 0.014248856652596 0.018678944375491 0.013907999765940 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2800000000E+03, Etot,Ep,Ek (eV) = -0.2193372156E+03 -0.2195506830E+03 0.2134673319E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2800000000E+03 0.33029E+03 0.30000E+03 0.43532E+03 0.10000E+03 0.12194E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.812350317478128 0.634321801588755 0.664237694307017 1 1 1 + 1 0.663991840857076 0.654568138040317 0.744374796193005 1 1 1 + 1 0.670548809959589 0.625555001878489 0.578624095651559 1 1 1 + 1 0.730694832804413 0.791987428870670 0.649279805563630 1 1 1 + 6 0.718251054038303 0.681297895094618 0.656258745329647 1 1 1 + Force (eV/Angstrom) + 1 -1.546709835860441 0.362732532634552 -0.269079882289868 + 1 0.456489647591401 -0.077174699933200 -0.952797456694705 + 1 0.634756898699713 -0.335947365092432 1.153599312910793 + 1 0.356011549942556 0.815796229960496 0.386071185211039 + 6 0.103291446816843 -0.773069478916189 -0.313362323401402 + Velocity (bohr/fs) + 1 0.000661722062451 -0.024051427964881 0.005090508625729 + 1 0.003344193809604 -0.017569878641340 0.003252256337411 + 1 0.023407668313556 0.015416987841439 0.007079685764148 + 1 0.035966228380977 0.019194874479297 0.040780036274087 + 6 0.014112385271340 0.019791185591958 0.014359927129137 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2810000000E+03, Etot,Ep,Ek (eV) = -0.2193395690E+03 -0.2195598277E+03 0.2202586830E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2810000000E+03 0.34080E+03 0.30000E+03 0.43437E+03 0.10000E+03 0.12229E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.813125586340448 0.632875451813577 0.664635853482103 1 1 1 + 1 0.663950332997547 0.653675315750491 0.745002905023622 1 1 1 + 1 0.671483697120151 0.626531617435410 0.578446626309717 1 1 1 + 1 0.732427697274867 0.792612739543186 0.651253019299916 1 1 1 + 6 0.718993700562905 0.682376250181940 0.657031226272586 1 1 1 + Force (eV/Angstrom) + 1 -1.196019671348149 0.139216045693925 -0.258229233784809 + 1 0.324452674356486 -0.182122106383947 -0.735494288606988 + 1 0.560204958319539 -0.503838872539762 1.009424639252814 + 1 0.347048310240564 0.726492879291424 0.390323758998710 + 6 -0.028805782331405 -0.186665273213003 -0.402893756996537 + Velocity (bohr/fs) + 1 0.025467486256958 -0.028591145804012 0.009859591962815 + 1 -0.003718796192449 -0.015224749303217 0.018521486064738 + 1 0.012600207363162 0.023012173341776 -0.012483111793329 + 1 0.029607622087324 0.005246120195177 0.033758173616009 + 6 0.014055849449168 0.020519639767047 0.014903577060580 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2820000000E+03, Etot,Ep,Ek (eV) = -0.2193423903E+03 -0.2195898999E+03 0.2475096011E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2820000000E+03 0.38296E+03 0.30000E+03 0.43386E+03 0.10000E+03 0.12267E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.815045680146175 0.631295845031469 0.665281188581663 1 1 1 + 1 0.663598260417842 0.652956819966432 0.746335025859645 1 1 1 + 1 0.671882358476850 0.627990505418580 0.577302939995704 1 1 1 + 1 0.733828368578561 0.792542654321015 0.652852616793917 1 1 1 + 6 0.719738661079325 0.683469600241794 0.657836071997231 1 1 1 + Force (eV/Angstrom) + 1 -0.517573039142034 -0.233455644847583 -0.202750589478522 + 1 0.083125800487713 -0.326467634544354 -0.325586629445024 + 1 0.350405757049631 -0.730369855061679 0.634918490292195 + 1 0.291966233058073 0.413330282747431 0.375530716631340 + 6 -0.200167408391819 0.872070335048700 -0.482412253076307 + Velocity (bohr/fs) + 1 0.040965542696766 -0.027738825052641 0.014028780635720 + 1 -0.007405012974370 -0.010624967533977 0.028118102492028 + 1 0.004364471896332 0.034174590409598 -0.027354861930974 + 1 0.023828253747768 -0.005062655973476 0.026831640948513 + 6 0.014229643798487 0.019999406256888 0.015575538618541 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2830000000E+03, Etot,Ep,Ek (eV) = -0.2193422179E+03 -0.2195991754E+03 0.2569574397E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2830000000E+03 0.39758E+03 0.30000E+03 0.43350E+03 0.10000E+03 0.12307E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.817461192664019 0.629939700999853 0.666120595683285 1 1 1 + 1 0.663166620175397 0.652550817613873 0.747978796832835 1 1 1 + 1 0.671945612932981 0.630148500321158 0.575551512402738 1 1 1 + 1 0.734949571045543 0.792076931109861 0.654092757882882 1 1 1 + 6 0.720499701205727 0.684492896185556 0.658679670288755 1 1 1 + Force (eV/Angstrom) + 1 0.171688344119292 -0.597580571440231 -0.129928372623491 + 1 -0.167673474221557 -0.463449180418238 0.112163064053562 + 1 0.094978970156366 -0.916444719481256 0.172679917926355 + 1 0.202143994432702 -0.039015437919544 0.339462923984706 + 6 -0.294771701627115 2.015419886613901 -0.498356812954400 + Velocity (bohr/fs) + 1 0.044093789270361 -0.020222776399593 0.017037592064148 + 1 -0.006640347828819 -0.003480810520412 0.030048345566577 + 1 0.000336328220527 0.049068692763047 -0.034658934616770 + 1 0.019359427435506 -0.008448030196818 0.020365103288463 + 6 0.014605310575489 0.017807754550170 0.016319958177553 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2840000000E+03, Etot,Ep,Ek (eV) = -0.2193399057E+03 -0.2195881837E+03 0.2482780216E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2840000000E+03 0.38415E+03 0.30000E+03 0.43300E+03 0.10000E+03 0.12345E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.819712365828967 0.629155558550042 0.667084369670671 1 1 1 + 1 0.662895476269455 0.652588426846019 0.749515205798079 1 1 1 + 1 0.671917953922771 0.633183712212094 0.573634796326645 1 1 1 + 1 0.735877282140659 0.791648553309973 0.655007966504556 1 1 1 + 6 0.721284420581586 0.685354291818026 0.659563301986561 1 1 1 + Force (eV/Angstrom) + 1 0.676656967832707 -0.845439977377553 -0.057936852083142 + 1 -0.347077727854273 -0.551590157091248 0.448409845102581 + 1 -0.125573967384187 -0.985365644653980 -0.243401702233450 + 1 0.102069553608713 -0.476961813589777 0.280412753995066 + 6 -0.300741187353321 2.861655324966344 -0.432047186781141 + Velocity (bohr/fs) + 1 0.036421193883726 -0.007171825743422 0.018736680673569 + 1 -0.001984840640096 0.005699397147983 0.024978418196120 + 1 0.000613035159643 0.066269025246224 -0.034019313429071 + 1 0.016608062593419 -0.003781434385226 0.014758830465181 + 6 0.015057314474832 0.014105975707402 0.017026149837930 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2850000000E+03, Etot,Ep,Ek (eV) = -0.2193385761E+03 -0.2195897568E+03 0.2511806894E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2850000000E+03 0.38864E+03 0.30000E+03 0.43256E+03 0.10000E+03 0.12384E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.821315845821751 0.629180667651390 0.668103600566496 1 1 1 + 1 0.662956553688687 0.653154015830927 0.750622398766429 1 1 1 + 1 0.672010493780145 0.637162111907881 0.571951063324878 1 1 1 + 1 0.736707292693106 0.791676721329800 0.655654765230545 1 1 1 + 6 0.722093298740522 0.685985808361280 0.660481640384692 1 1 1 + Force (eV/Angstrom) + 1 0.926589721269230 -0.933435994370937 0.003854004521420 + 1 -0.413146028558912 -0.567114305127578 0.617067677262296 + 1 -0.267170603312361 -0.911957193030650 -0.531667951016207 + 1 0.021694297172653 -0.707958219366092 0.194547966859647 + 6 -0.266146722283827 3.125528353129622 -0.290575350085023 + Velocity (bohr/fs) + 1 0.021921127723005 0.008916664853442 0.019225816171640 + 1 0.004890766738278 0.015817171802833 0.015342038048218 + 1 0.004165091308004 0.083428771691785 -0.027009436952992 + 1 0.015488718928570 0.006935206409865 0.010463195911278 + 6 0.015487591552604 0.009561606612022 0.017574632012641 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2860000000E+03, Etot,Ep,Ek (eV) = -0.2193395960E+03 -0.2196257460E+03 0.2861499933E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2860000000E+03 0.44275E+03 0.30000E+03 0.43266E+03 0.10000E+03 0.12428E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.822032398073607 0.630099257717166 0.669119142425583 1 1 1 + 1 0.663413092729575 0.654262444217081 0.751138937178149 1 1 1 + 1 0.672358768202882 0.642013433150791 0.570776240624935 1 1 1 + 1 0.737516537556553 0.792382543946651 0.656115343469961 1 1 1 + 6 0.722923556681147 0.686366248681320 0.661423320935961 1 1 1 + Force (eV/Angstrom) + 1 0.906783844295531 -0.853142425989290 0.051310416183990 + 1 -0.351490483446583 -0.504396102395064 0.596470616652443 + 1 -0.313323845216824 -0.707909018132789 -0.655789585771847 + 1 -0.018040026485237 -0.619334961486532 0.082063687360820 + 6 -0.223394509633045 2.690788811960168 -0.079291750126107 + Velocity (bohr/fs) + 1 0.005339750584533 0.025074817851750 0.018726898721579 + 1 0.011806283912490 0.025508114504659 0.004366568290542 + 1 0.009415192846851 0.098079147952062 -0.016269846493511 + 1 0.015455669013609 0.018939496871127 0.007961467815230 + 6 0.015859161252959 0.005146927959243 0.017855367114480 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2870000000E+03, Etot,Ep,Ek (eV) = -0.2193422896E+03 -0.2196808758E+03 0.3385861417E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2870000000E+03 0.52388E+03 0.30000E+03 0.43357E+03 0.10000E+03 0.12481E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.821880980685751 0.631834472085159 0.670085570172493 1 1 1 + 1 0.664206076966524 0.655853678407532 0.751084536452067 1 1 1 + 1 0.673006954877869 0.647542361895514 0.570229136927785 1 1 1 + 1 0.738343050256638 0.793681191354951 0.656497370696806 1 1 1 + 6 0.723771760083603 0.686530535757479 0.662371371057718 1 1 1 + Force (eV/Angstrom) + 1 0.612741344364578 -0.607331528362314 0.080522421646317 + 1 -0.166646451458135 -0.371232649938577 0.393271175176995 + 1 -0.266565322888975 -0.408698975210581 -0.609472371954731 + 1 -0.025177069066250 -0.273712579978354 -0.052102849472517 + 6 -0.157067943937385 1.666519230095633 0.185053537768991 + Velocity (bohr/fs) + 1 -0.008403122498085 0.038283620407251 0.017534577612364 + 1 0.016492412309013 0.033427466484222 -0.004584843592053 + 1 0.014659820115116 0.108177961746051 -0.004826578141617 + 1 0.015846532596257 0.027016387672732 0.007690496333071 + 6 0.016147938399096 0.001839660791575 0.017775092209771 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2880000000E+03, Etot,Ep,Ek (eV) = -0.2193442074E+03 -0.2197139432E+03 0.3697358490E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2880000000E+03 0.57208E+03 0.30000E+03 0.43496E+03 0.10000E+03 0.12538E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.821143049888716 0.634151021609458 0.670974922199821 1 1 1 + 1 0.665158574478155 0.657800254911859 0.750653698229469 1 1 1 + 1 0.673910296746370 0.653462495561339 0.570265417593323 1 1 1 + 1 0.739193662340169 0.795241835280858 0.656929270549601 1 1 1 + 6 0.724632580881168 0.686560949994574 0.663304555678955 1 1 1 + Force (eV/Angstrom) + 1 0.063928247850857 -0.216965505937872 0.089231360879109 + 1 0.110325479309891 -0.190450381837286 0.052181231285698 + 1 -0.145644967476817 -0.063305491536134 -0.416422306065030 + 1 -0.022972191222417 0.150577401644166 -0.192897228955133 + 6 -0.009802565246685 0.325072409173504 0.468475781359538 + Velocity (bohr/fs) + 1 -0.014523050218982 0.045738718624316 0.015999292310119 + 1 0.017001789828977 0.038507434013528 -0.008613599371851 + 1 0.018387927912290 0.112446859378901 0.004451807278627 + 1 0.016282003609246 0.028130045505113 0.009906323361271 + 6 0.016274595810265 0.000328010576262 0.017279052903070 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2890000000E+03, Etot,Ep,Ek (eV) = -0.2193431129E+03 -0.2196964736E+03 0.3533607525E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2890000000E+03 0.54674E+03 0.30000E+03 0.43608E+03 0.10000E+03 0.12592E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.820343927244690 0.636675249593407 0.671778862347966 1 1 1 + 1 0.666005468910143 0.659929129711800 0.750172912354182 1 1 1 + 1 0.674953049358394 0.659443224974460 0.570700295919414 1 1 1 + 1 0.740066263307450 0.796658347158234 0.657545810809668 1 1 1 + 6 0.725494189126735 0.686565250901842 0.664200107261371 1 1 1 + Force (eV/Angstrom) + 1 -0.629283400454550 0.246755225682748 0.080235590758336 + 1 0.405985163556634 -0.000666970728542 -0.325615138755800 + 1 0.013539361564710 0.274810414965093 -0.134144644343606 + 1 -0.032727131049006 0.484067144629632 -0.322023455221354 + 6 0.238168954161602 -0.999497182963843 0.705012357628634 + Velocity (bohr/fs) + 1 -0.009409871334671 0.045469294766998 0.014466601160652 + 1 0.012332178762920 0.040235935482144 -0.006140611418187 + 1 0.019582715987605 0.110533968864993 0.009431238866478 + 1 0.016785758810198 0.022390200244827 0.014563363378154 + 6 0.016101262033317 0.000839909870480 0.016388356455570 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2900000000E+03, Etot,Ep,Ek (eV) = -0.2193398678E+03 -0.2196444069E+03 0.3045390551E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2900000000E+03 0.47120E+03 0.30000E+03 0.43643E+03 0.10000E+03 0.12640E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.820147151995587 0.638963284524645 0.672506001329835 1 1 1 + 1 0.666463756070004 0.662058642933286 0.750003803905052 1 1 1 + 1 0.675982842151103 0.665160907026992 0.571263576928628 1 1 1 + 1 0.740970190545401 0.797611512023238 0.658470590551686 1 1 1 + 6 0.726336665067379 0.686649842227069 0.665039024630280 1 1 1 + Force (eV/Angstrom) + 1 -1.225193198515423 0.648405767431314 0.062865123215909 + 1 0.621487514322079 0.158547774384370 -0.610827919067167 + 1 0.175523212403366 0.570687172224724 0.175277888515395 + 1 -0.066585977770388 0.614067935362338 -0.423874136593081 + 6 0.490923426857114 -1.993750663371634 0.801711442772048 + Velocity (bohr/fs) + 1 0.007362365627588 0.037373289509117 0.013172371249324 + 1 0.003039521613620 0.038808031645461 0.002328756637572 + 1 0.017872798325097 0.102887128839488 0.009059222029674 + 1 0.017683965342166 0.012458458971616 0.021309402215440 + 6 0.015547869142416 0.003111833322146 0.015244728759820 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2910000000E+03, Etot,Ep,Ek (eV) = -0.2193391155E+03 -0.2196067572E+03 0.2676417793E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2910000000E+03 0.41411E+03 0.30000E+03 0.43621E+03 0.10000E+03 0.12681E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.821123126466038 0.640630668212606 0.673172966083091 1 1 1 + 1 0.666327158023997 0.664036394899348 0.750419377342542 1 1 1 + 1 0.676844624871302 0.670332329745085 0.571659082688314 1 1 1 + 1 0.741937853598120 0.797976893671803 0.659801100814750 1 1 1 + 6 0.727139704731664 0.686894593157339 0.665813539869879 1 1 1 + Force (eV/Angstrom) + 1 -1.305567921883721 0.791355293238502 0.073837876154273 + 1 0.610080967348963 0.239674152904117 -0.599055539887161 + 1 0.236262327899403 0.766932628951012 0.312152014411169 + 1 -0.110674790023118 0.592362111417885 -0.489905439046188 + 6 0.567223908090872 -2.378878759399840 0.708458603479052 + Velocity (bohr/fs) + 1 0.030251047657752 0.024351818279984 0.011936003478406 + 1 -0.008099016570851 0.035206437248552 0.013271171376895 + 1 0.014148532047795 0.090789442471707 0.004650813835731 + 1 0.019287145238421 0.001547277544886 0.029573797453647 + 6 0.014744718227757 0.006430729665194 0.014098485307818 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2920000000E+03, Etot,Ep,Ek (eV) = -0.2193411515E+03 -0.2196028261E+03 0.2616746216E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2920000000E+03 0.40488E+03 0.30000E+03 0.43589E+03 0.10000E+03 0.12721E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.823348784999462 0.641540569979074 0.673769253535285 1 1 1 + 1 0.665606593070378 0.665784731785450 0.751408364195362 1 1 1 + 1 0.677480258295928 0.674769647812084 0.571755797867215 1 1 1 + 1 0.743011454089212 0.797775268826305 0.661600546480774 1 1 1 + 6 0.727897178840155 0.687330441344429 0.666531144056252 1 1 1 + Force (eV/Angstrom) + 1 -0.856929413678727 0.674435763720330 0.103547364087425 + 1 0.410809709416499 0.270135286323848 -0.363109158431289 + 1 0.220681004357889 0.888987512579994 0.319194983564928 + 1 -0.173791973785341 0.362160381758758 -0.516195037800507 + 6 0.398219880588005 -2.191342655060526 0.462989592014524 + Velocity (bohr/fs) + 1 0.049809082395129 0.011094926843270 0.010331697829797 + 1 -0.017332144857712 0.030595624297298 0.021973170812143 + 1 0.010015850162674 0.075812987648950 -0.001059207774327 + 1 0.021859916430645 -0.007085604342249 0.038673160376256 + 6 0.014011930801734 0.009899601520737 0.013209337210372 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2930000000E+03, Etot,Ep,Ek (eV) = -0.2193431424E+03 -0.2196060176E+03 0.2628751368E+00, SCF = 11 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2930000000E+03 0.40674E+03 0.30000E+03 0.43560E+03 0.10000E+03 0.12762E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.826394692723615 0.641804904700508 0.674266425890903 1 1 1 + 1 0.664492802809850 0.667274496324218 0.752744917590531 1 1 1 + 1 0.677904656801616 0.678356030812411 0.571546980965206 1 1 1 + 1 0.744251407518570 0.797226985603455 0.663894091841890 1 1 1 + 6 0.728622663623217 0.687942321861237 0.667211555913836 1 1 1 + Force (eV/Angstrom) + 1 -0.080131265150135 0.400377041025587 0.139045439019393 + 1 0.083543960622539 0.272014840939576 0.016763773139762 + 1 0.115284403983668 0.936185620937598 0.163658782170559 + 1 -0.241047837041504 0.013860091966612 -0.504569451082833 + 6 0.124196391671899 -1.616435803366654 0.189530313448613 + Velocity (bohr/fs) + 1 0.058284036332030 0.001374116636616 0.008137642654711 + 1 -0.021803172910404 0.025692316049229 0.025105583955626 + 1 0.006977315493131 0.059305776768258 -0.005426228518364 + 1 0.025611806107997 -0.010486404595801 0.047905147396054 + 6 0.013615408414878 0.012789766860383 0.012714064064944 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2940000000E+03, Etot,Ep,Ek (eV) = -0.2193422644E+03 -0.2195893682E+03 0.2471037761E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2940000000E+03 0.38234E+03 0.30000E+03 0.43507E+03 0.10000E+03 0.12800E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.829517301754017 0.641686000220854 0.674630504543575 1 1 1 + 1 0.663299044625481 0.668503889413967 0.754065424773337 1 1 1 + 1 0.678218705566052 0.681046300917453 0.571181510572854 1 1 1 + 1 0.745722090912502 0.796665435559513 0.666670608935930 1 1 1 + 6 0.729338171609579 0.688684051974888 0.667876742647886 1 1 1 + Force (eV/Angstrom) + 1 0.674150533291665 0.123593154497139 0.158328931032051 + 1 -0.248584569200530 0.273228581483274 0.383525968730163 + 1 -0.036809407281870 0.921903927250974 -0.079352037233518 + 1 -0.297999483949589 -0.356749398289306 -0.460590982688342 + 6 -0.085861065012213 -0.956752730424042 0.001234657433507 + Velocity (bohr/fs) + 1 0.052911613767652 -0.003364768871753 0.005448132631357 + 1 -0.020310514444397 0.020761031454930 0.021485287852708 + 1 0.006267572786738 0.042500863610215 -0.006188714658328 + 1 0.030487051989533 -0.007385248883907 0.056634240829100 + 6 0.013586311282888 0.014742858510523 0.012569270371486 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2950000000E+03, Etot,Ep,Ek (eV) = -0.2193402736E+03 -0.2195634819E+03 0.2232082648E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2950000000E+03 0.34536E+03 0.30000E+03 0.43417E+03 0.10000E+03 0.12835E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.831994616760738 0.641448792899287 0.674843031416747 1 1 1 + 1 0.662343230533659 0.669471749267409 0.755018822529798 1 1 1 + 1 0.678567988138608 0.682854128503675 0.570891995613101 1 1 1 + 1 0.747478018145244 0.796445364522557 0.669888001759961 1 1 1 + 6 0.730060576884811 0.689502638810017 0.668541830200904 1 1 1 + Force (eV/Angstrom) + 1 1.196927435321174 -0.067715302042628 0.151323811376955 + 1 -0.496780546373256 0.287766456452333 0.631020017336684 + 1 -0.188343526561867 0.850070099258192 -0.322659056003086 + 1 -0.323040987478907 -0.619447549526147 -0.388544721526696 + 6 -0.181906204891536 -0.448092480292376 -0.070860870121811 + Velocity (bohr/fs) + 1 0.035989230879744 -0.003870138733433 0.002647574687093 + 1 -0.013569291422900 0.015687286271986 0.012309542148031 + 1 0.008303898487086 0.026474795510954 -0.002552850328216 + 1 0.036103859424977 0.001443660868682 0.064313984672791 + 6 0.013789550964770 0.015809158711522 0.012622117791272 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2960000000E+03, Etot,Ep,Ek (eV) = -0.2193392662E+03 -0.2195577679E+03 0.2185017416E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2960000000E+03 0.33808E+03 0.30000E+03 0.43321E+03 0.10000E+03 0.12869E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.833326237916237 0.641276402376881 0.674910711781166 1 1 1 + 1 0.661862932668293 0.670164160292445 0.755368210609041 1 1 1 + 1 0.679097552333868 0.683848272605762 0.570911328529665 1 1 1 + 1 0.749543158837488 0.796818226045841 0.673477307939174 1 1 1 + 6 0.730797594832765 0.690357221276889 0.669212610064992 1 1 1 + Force (eV/Angstrom) + 1 1.423877517006467 -0.146907947507164 0.119468412618274 + 1 -0.618885724327288 0.317299226941484 0.715229565864081 + 1 -0.301029777045269 0.725773011587647 -0.494109518311950 + 1 -0.293540587632214 -0.655709817324259 -0.286071370976958 + 6 -0.202081172021978 -0.239455802620355 -0.055023906692147 + Velocity (bohr/fs) + 1 0.012286175410231 -0.001929045488547 0.000198478618203 + 1 -0.003478994746532 0.010214957839667 0.000133806400098 + 1 0.012729883164197 0.012222572492810 0.004834159073437 + 1 0.041680339759142 0.012976425171485 0.070415340154067 + 6 0.014081003584646 0.016331018961088 0.012717666369717 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2970000000E+03, Etot,Ep,Ek (eV) = -0.2193404536E+03 -0.2195873680E+03 0.2469144488E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2970000000E+03 0.38204E+03 0.30000E+03 0.43270E+03 0.10000E+03 0.12907E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.833294929567416 0.641244631517111 0.674864037489059 1 1 1 + 1 0.661975029586478 0.670552853846750 0.755032983989313 1 1 1 + 1 0.679915260951605 0.684147709867467 0.571403620975984 1 1 1 + 1 0.751889275331949 0.797818730217900 0.677340440418183 1 1 1 + 6 0.731550846124883 0.691231039422262 0.669887810044056 1 1 1 + Force (eV/Angstrom) + 1 1.341400218653800 -0.106581142875657 0.068251047639977 + 1 -0.595209641055123 0.360059608957014 0.623269446476976 + 1 -0.344001155323256 0.560367557043423 -0.538905814106089 + 1 -0.202534955182604 -0.450526401374860 -0.149077079523075 + 6 -0.192420699761502 -0.368112465413611 -0.008668409322043 + Velocity (bohr/fs) + 1 -0.012723519225286 0.000363557768679 -0.001499291669989 + 1 0.007501513270816 0.004088796468594 -0.011971831719683 + 1 0.018563664863939 0.000590474036655 0.014176945038267 + 1 0.046166940754751 0.022981434674738 0.074350905008107 + 6 0.014380436875921 0.016792173087808 0.012766009866104 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2980000000E+03, Etot,Ep,Ek (eV) = -0.2193426232E+03 -0.2196366652E+03 0.2940420144E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2980000000E+03 0.45496E+03 0.30000E+03 0.43292E+03 0.10000E+03 0.12952E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.831979638633528 0.641314879674070 0.674752033584385 1 1 1 + 1 0.662656858641984 0.670596899874495 0.754101166505835 1 1 1 + 1 0.681062246012371 0.683910765686500 0.572411751775899 1 1 1 + 1 0.754429257424241 0.799250476345516 0.681346268843770 1 1 1 + 6 0.732319554727608 0.692134428340028 0.670563706363458 1 1 1 + Force (eV/Angstrom) + 1 0.967053414863434 0.052233710703329 0.003778004575558 + 1 -0.436624215040484 0.411081238081664 0.377838976484268 + 1 -0.308559397212171 0.370585450106602 -0.442362545646169 + 1 -0.066388767334617 -0.089665323528220 0.018168406347565 + 6 -0.150563685367404 -0.751857496952394 0.035913240249989 + Velocity (bohr/fs) + 1 -0.033601610315377 0.000855086219990 -0.002150736035799 + 1 0.016833613740420 -0.002885547141346 -0.021026045563171 + 1 0.024465545871996 -0.007829240962887 0.023051721599196 + 1 0.048599137743020 0.027867030761611 0.075534867797465 + 6 0.014640767562898 0.017642248375017 0.012745330599468 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.2990000000E+03, Etot,Ep,Ek (eV) = -0.2193439139E+03 -0.2196729002E+03 0.3289862778E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.2990000000E+03 0.50903E+03 0.30000E+03 0.43368E+03 0.10000E+03 0.13003E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.829738688283274 0.641335129945266 0.674636413389797 1 1 1 + 1 0.663756622539408 0.670247460689247 0.752807683160805 1 1 1 + 1 0.682504582816017 0.683319098688586 0.573843310123385 1 1 1 + 1 0.757032786562312 0.800768049739517 0.685334706548061 1 1 1 + 6 0.733100358233083 0.693098214579270 0.671236717743194 1 1 1 + Force (eV/Angstrom) + 1 0.352679959717920 0.317546314344734 -0.065106042512125 + 1 -0.176444198322415 0.463504827642944 0.028839349725270 + 1 -0.199316444831529 0.172919386909972 -0.216626946831565 + 1 0.086350350864244 0.296935803195169 0.202297882315980 + 6 -0.058382429396827 -1.257327111133228 0.046528202831988 + Velocity (bohr/fs) + 1 -0.045537528459491 -0.002489274235925 -0.001596073666226 + 1 0.022378320375547 -0.010795468866090 -0.024704121230661 + 1 0.029058871004755 -0.012744801462081 0.029011747155525 + 1 0.048418601407708 0.025992437357636 0.073540929002169 + 6 0.014799361038159 0.019167251937761 0.012682756212867 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3000000000E+03, Etot,Ep,Ek (eV) = -0.2193392892E+03 -0.2196756129E+03 0.3363236948E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3000000000E+03 0.52038E+03 0.30000E+03 0.43455E+03 0.10000E+03 0.13055E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.827160154175329 0.641051426234718 0.674583112422241 1 1 1 + 1 0.665025278073147 0.669454356654008 0.751486594912855 1 1 1 + 1 0.684137704473074 0.682561913988851 0.575482222863184 1 1 1 + 1 0.759553661511736 0.802001397445402 0.689129505579660 1 1 1 + 6 0.733885851646382 0.694163002923355 0.671905991474725 1 1 1 + Force (eV/Angstrom) + 1 -0.377903267300996 0.633677512973737 -0.127954151028693 + 1 0.118449398897691 0.498533283524302 -0.334653902148308 + 1 -0.034633451387767 -0.013969846169088 0.099438985504228 + 1 0.209369779859210 0.565809635727299 0.358704197107039 + 6 0.083933212998766 -1.688124314931700 -0.002237428572549 + Velocity (bohr/fs) + 1 -0.045582086828723 -0.011159078590149 0.000150901954350 + 1 0.023040671002438 -0.019613656917969 -0.022070306349970 + 1 0.031362375178221 -0.014267724029701 0.030252595352060 + 1 0.046019351187152 0.018299073850843 0.068879171489548 + 6 0.014868916928378 0.021531704841792 0.012725264314972 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3010000000E+03, Etot,Ep,Ek (eV) = -0.2193369142E+03 -0.2196571500E+03 0.3202358029E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3010000000E+03 0.49549E+03 0.30000E+03 0.43516E+03 0.10000E+03 0.13105E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.824928917719099 0.640157636516150 0.674652336394394 1 1 1 + 1 0.666187848243987 0.668177849658617 0.750478849243584 1 1 1 + 1 0.685813905390949 0.681813584487060 0.577035529978544 1 1 1 + 1 0.761888696770068 0.802698947442603 0.692602759297819 1 1 1 + 6 0.734669309633488 0.695370215870780 0.672579473329473 1 1 1 + Force (eV/Angstrom) + 1 -0.940873843705732 0.859536283554348 -0.172367557858317 + 1 0.338522694297445 0.486140506692060 -0.586300951574922 + 1 0.131003931909766 -0.186686628201816 0.407297341395103 + 1 0.289717479700299 0.681010221775112 0.477697698393281 + 6 0.178481477820258 -1.840167702871454 -0.131478629787347 + Velocity (bohr/fs) + 1 -0.033654817313166 -0.024663986467979 0.002867068267347 + 1 0.018907728997958 -0.028519232835835 -0.013741016540237 + 1 0.030490782332898 -0.012452948940045 0.025669576209699 + 1 0.041505511655920 0.007022599339978 0.061314594619284 + 6 0.014669739940457 0.024209735459733 0.012826756962573 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3020000000E+03, Etot,Ep,Ek (eV) = -0.2193364779E+03 -0.2196511990E+03 0.3147210743E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3020000000E+03 0.48696E+03 0.30000E+03 0.43568E+03 0.10000E+03 0.13154E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.823598281705051 0.638441102322093 0.674886549859945 1 1 1 + 1 0.667026385931395 0.666436011037505 0.750032308351949 1 1 1 + 1 0.687364709902288 0.681243950631909 0.578198973810730 1 1 1 + 1 0.763946415688838 0.802744637351478 0.695618762810458 1 1 1 + 6 0.735438430058971 0.696725250979683 0.673263516969004 1 1 1 + Force (eV/Angstrom) + 1 -1.073137530193833 0.819859703880883 -0.190934343449367 + 1 0.390341409208533 0.387166396809036 -0.624301979467910 + 1 0.240194370921136 -0.342875980432589 0.598421473499725 + 1 0.307644087247251 0.598972221837285 0.533481096573284 + 6 0.132997273019053 -1.457109040548272 -0.314412763817312 + Velocity (bohr/fs) + 1 -0.015439717685331 -0.039852761279360 0.006152839347422 + 1 0.012315744249228 -0.036417585575596 -0.002792094759325 + 1 0.027133594704579 -0.007663484590212 0.016573665109939 + 1 0.036102860709256 -0.004553803869273 0.052169302427509 + 6 0.014433322538673 0.026712421753880 0.013165195730772 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3030000000E+03, Etot,Ep,Ek (eV) = -0.2193389542E+03 -0.2196640877E+03 0.3251335668E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3030000000E+03 0.50307E+03 0.30000E+03 0.43635E+03 0.10000E+03 0.13204E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.823294848371448 0.635939801905888 0.675303524867108 1 1 1 + 1 0.667491290481814 0.664323578387771 0.750183346660251 1 1 1 + 1 0.688685601383193 0.681002516207168 0.578789611153236 1 1 1 + 1 0.765709658995534 0.802216993596707 0.698124120486056 1 1 1 + 6 0.736196866705831 0.698197336837572 0.673972817640419 1 1 1 + Force (eV/Angstrom) + 1 -0.751617660101380 0.456690475222476 -0.184795287154808 + 1 0.258169317757802 0.184399088064790 -0.441633797907949 + 1 0.247920572772994 -0.487897639421818 0.590290231690737 + 1 0.251271252839009 0.322395227163983 0.505957163753761 + 6 -0.011402652168982 -0.470243645360793 -0.469872473369429 + Velocity (bohr/fs) + 1 0.001063713237842 -0.051398122439499 0.009551009160799 + 1 0.006450490629265 -0.041586931879063 0.006848429933533 + 1 0.022718990872423 -0.000149810908953 0.005822731714317 + 1 0.031047924706842 -0.012886825268704 0.042768426288373 + 6 0.014341030257884 0.028175313566233 0.013760480890783 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3040000000E+03, Etot,Ep,Ek (eV) = -0.2193404655E+03 -0.2196632342E+03 0.3227686445E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3040000000E+03 0.49941E+03 0.30000E+03 0.43698E+03 0.10000E+03 0.13254E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.823710860265882 0.633001359308851 0.675897385137304 1 1 1 + 1 0.667709076459125 0.662034639715088 0.750757114961888 1 1 1 + 1 0.689769184346109 0.681228095328124 0.578815225196143 1 1 1 + 1 0.767232386527530 0.801380754501461 0.700145178116064 1 1 1 + 6 0.736956219336971 0.699707197748229 0.674719863548056 1 1 1 + Force (eV/Angstrom) + 1 -0.225988123883780 -0.091073394615749 -0.160714226729874 + 1 0.021190923133446 -0.095013808530817 -0.137190362811273 + 1 0.162594901980043 -0.623326370895130 0.397303123036676 + 1 0.133457386329308 -0.110747153603782 0.406304669479970 + 6 -0.101856908707151 0.920680920063349 -0.503292381738617 + Velocity (bohr/fs) + 1 0.009905364771100 -0.054704832438855 0.012675862525251 + 1 0.003923903795727 -0.042395349246052 0.012083425073647 + 1 0.019006211308067 0.009900309124667 -0.003109249296950 + 1 0.027568366158688 -0.014801010459463 0.034517757799421 + 6 0.014426996093555 0.027833424400872 0.014499128730909 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3050000000E+03, Etot,Ep,Ek (eV) = -0.2193391178E+03 -0.2196263975E+03 0.2872797058E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3050000000E+03 0.44450E+03 0.30000E+03 0.43706E+03 0.10000E+03 0.13298E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.824343187031495 0.630150091777856 0.676645080381897 1 1 1 + 1 0.667906578574926 0.659836647855890 0.751462201295414 1 1 1 + 1 0.690697132160275 0.682050319800640 0.578460542379188 1 1 1 + 1 0.768627369216851 0.800650522110699 0.701777322644233 1 1 1 + 6 0.737723754216057 0.701143099615141 0.675507339340213 1 1 1 + Force (eV/Angstrom) + 1 0.240582892445475 -0.629473116595937 -0.121130454854588 + 1 -0.207397083974635 -0.389592169490804 0.160290987332828 + 1 0.026300362039227 -0.725723604615347 0.097441835863597 + 1 -0.017231935333634 -0.574104703664758 0.251006161833179 + 6 -0.046615602505665 2.317093744307615 -0.380183065092036 + Velocity (bohr/fs) + 1 0.009773366924990 -0.048188073567331 0.015224919110119 + 1 0.005607987517892 -0.038012481162831 0.011874498658147 + 1 0.017297806828367 0.022101372150082 -0.007583816240080 + 1 0.026517201206686 -0.008607080786513 0.028572914372026 + 6 0.014539689127165 0.025375901145590 0.015169700861808 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3060000000E+03, Etot,Ep,Ek (eV) = -0.2193365338E+03 -0.2195735140E+03 0.2369801260E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3060000000E+03 0.36667E+03 0.30000E+03 0.43635E+03 0.10000E+03 0.13335E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.824745228875526 0.627901353237267 0.677508721182777 1 1 1 + 1 0.668302600297563 0.658011571964609 0.752013857777492 1 1 1 + 1 0.691599905379738 0.683567203821396 0.578012588651311 1 1 1 + 1 0.770038846241396 0.800469820300937 0.703169205141684 1 1 1 + 6 0.738495033764235 0.702392867465521 0.676325355545806 1 1 1 + Force (eV/Angstrom) + 1 0.520209812126455 -1.022059281222445 -0.074581003692473 + 1 -0.351800162325117 -0.639728288432710 0.364906507206393 + 1 -0.100904977004934 -0.783142860245930 -0.190611661649463 + 1 -0.125875781249777 -0.861880996132252 0.115090642941794 + 6 0.056113093577846 3.302758798082281 -0.208150264364954 + Velocity (bohr/fs) + 1 0.002892613871904 -0.033251302328243 0.016994970541775 + 1 0.010665473133397 -0.028703112341470 0.007124513225444 + 1 0.017972545070617 0.035747845719560 -0.006741170721295 + 1 0.027811494450935 0.004380245365128 0.025261865656598 + 6 0.014532480378072 0.021110342314038 0.015616255359534 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3070000000E+03, Etot,Ep,Ek (eV) = -0.2193353811E+03 -0.2195446071E+03 0.2092260257E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3070000000E+03 0.32373E+03 0.30000E+03 0.43523E+03 0.10000E+03 0.13367E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.824649328099551 0.626630925494415 0.678443750603241 1 1 1 + 1 0.669035363639567 0.656798841270608 0.752216227302618 1 1 1 + 1 0.692599264414097 0.685833708857708 0.577747087595399 1 1 1 + 1 0.771570811028473 0.801114107315573 0.704450923365128 1 1 1 + 6 0.739261805702174 0.703377322027547 0.677160092630667 1 1 1 + Force (eV/Angstrom) + 1 0.579850604904081 -1.214174001253616 -0.021921135195151 + 1 -0.364924142686695 -0.801217849170130 0.429802529418134 + 1 -0.179569626815490 -0.778129772309766 -0.385629710159753 + 1 -0.131716221219067 -0.812463038166890 0.051826884914447 + 6 0.098115078247415 3.600646570404251 -0.067342980552999 + Velocity (bohr/fs) + 1 -0.007056540513481 -0.013026385746707 0.017867754130248 + 1 0.017147663249436 -0.015670923052509 -0.000062985546834 + 1 0.020509210413164 0.049868290577402 -0.001529534812377 + 1 0.030141205220750 0.019523329357240 0.023752231977794 + 6 0.014415418705111 0.015870546160097 0.015825359181214 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3080000000E+03, Etot,Ep,Ek (eV) = -0.2193366670E+03 -0.2195576140E+03 0.2209470437E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3080000000E+03 0.34186E+03 0.30000E+03 0.43429E+03 0.10000E+03 0.13402E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.823998396790345 0.626522699942356 0.679399762841094 1 1 1 + 1 0.670117430819132 0.656353032894699 0.752007191674295 1 1 1 + 1 0.693770506731635 0.688845036403122 0.577850709658183 1 1 1 + 1 0.773228854022385 0.802536080495388 0.705683033114723 1 1 1 + 6 0.740020695976437 0.704072533735283 0.678000239431680 1 1 1 + Force (eV/Angstrom) + 1 0.427600520567890 -1.185972283092790 0.033484584341409 + 1 -0.236750046569438 -0.850013788019026 0.347176323929926 + 1 -0.192986814240452 -0.710300304380789 -0.449481243303233 + 1 -0.027046323532681 -0.433405953706615 0.070200781670542 + 6 0.033427783493698 3.172736028908912 0.003601486456798 + Velocity (bohr/fs) + 1 -0.016168118957607 0.008680991012590 0.017763172110022 + 1 0.022589318367588 -0.000736871949412 -0.007090129189550 + 1 0.023878681300355 0.063329933588628 0.006023366534040 + 1 0.031577083690603 0.030791204059590 0.022648590691055 + 6 0.014315575548837 0.010729439387624 0.015873740004559 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3090000000E+03, Etot,Ep,Ek (eV) = -0.2193387941E+03 -0.2195940139E+03 0.2552198405E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3090000000E+03 0.39489E+03 0.30000E+03 0.43390E+03 0.10000E+03 0.13441E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.822938168081198 0.627549682016394 0.680323723777207 1 1 1 + 1 0.671426114136506 0.656720854102046 0.751465840345054 1 1 1 + 1 0.695126475207097 0.692536260379377 0.578384573255664 1 1 1 + 1 0.774912785642170 0.804372908011058 0.706847946974628 1 1 1 + 6 0.740776900969788 0.704512876988987 0.678840096922369 1 1 1 + Force (eV/Angstrom) + 1 0.074192915167722 -0.929522849424439 0.088012555709146 + 1 0.022886148048334 -0.780173493780462 0.129296489792551 + 1 -0.144542956483906 -0.591534756261397 -0.382400054139575 + 1 0.131567531872164 0.094702512380588 0.124386350901320 + 6 -0.078010005599608 2.200441744066720 0.041739249788052 + Velocity (bohr/fs) + 1 -0.020706433657796 0.027813928939545 0.016664329005560 + 1 0.024523543898210 0.014006850024964 -0.011399439397221 + 1 0.026931364359041 0.075103975997680 0.013547058260822 + 1 0.030631774121949 0.033854502017088 0.020888707876079 + 6 0.014349414175349 0.006651110689472 0.015839325653567 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3100000000E+03, Etot,Ep,Ek (eV) = -0.2193400276E+03 -0.2196214037E+03 0.2813760786E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3100000000E+03 0.43536E+03 0.30000E+03 0.43391E+03 0.10000E+03 0.13485E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.821806922229154 0.629466399409157 0.681163439469264 1 1 1 + 1 0.672712890930291 0.657835454059996 0.750800726965611 1 1 1 + 1 0.696620799585846 0.696793698908858 0.579284468558833 1 1 1 + 1 0.776470781379930 0.806119086684594 0.707893798748396 1 1 1 + 6 0.741539372570049 0.704776456975785 0.679676601465329 1 1 1 + Force (eV/Angstrom) + 1 -0.444995515338991 -0.468182108490665 0.138464837555070 + 1 0.369475136593782 -0.612766103024829 -0.178557156422780 + 1 -0.051785421185940 -0.433792429183261 -0.217176245885424 + 1 0.277138543172849 0.572789738661061 0.162256141380565 + 6 -0.142460598438000 0.935530651396494 0.093006376023969 + Velocity (bohr/fs) + 1 -0.017352824839142 0.040455036824377 0.014616024643816 + 1 0.020974954261388 0.026604859082996 -0.010953916615159 + 1 0.028706995323876 0.084377228907786 0.018969739672148 + 1 0.026935359110632 0.027817575904803 0.018296258984206 + 6 0.014516754924071 0.004270857000239 0.015737051547643 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3110000000E+03, Etot,Ep,Ek (eV) = -0.2193389964E+03 -0.2196248692E+03 0.2858728630E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3110000000E+03 0.44232E+03 0.30000E+03 0.43400E+03 0.10000E+03 0.13529E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.821101624192074 0.631831258725249 0.681870617207627 1 1 1 + 1 0.673646007694501 0.659536591126008 0.750306527736990 1 1 1 + 1 0.698164692749539 0.701466361706875 0.580392244041033 1 1 1 + 1 0.777763501282682 0.807316993456039 0.708784339633620 1 1 1 + 6 0.742313288145528 0.704964885027898 0.680505634730800 1 1 1 + Force (eV/Angstrom) + 1 -1.015574321441716 0.103723869755967 0.177826915643706 + 1 0.706828388117060 -0.399056958767097 -0.483005555072280 + 1 0.049248179422504 -0.272417157518020 -0.014364636402298 + 1 0.345641864171909 0.837259928024588 0.139278154268464 + 6 -0.079377388904147 -0.275194973423369 0.175668299235095 + Velocity (bohr/fs) + 1 -0.004143155104825 0.043751266038756 0.011755422230820 + 1 0.011240661701540 0.035755978145743 -0.004970618379553 + 1 0.028729942618067 0.090764321923547 0.021063839185907 + 1 0.021302815365814 0.015064820140001 0.015569125807286 + 6 0.014685133538802 0.003769651557263 0.015533123130443 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3120000000E+03, Etot,Ep,Ek (eV) = -0.2193368607E+03 -0.2196232032E+03 0.2863425112E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3120000000E+03 0.44305E+03 0.30000E+03 0.43409E+03 0.10000E+03 0.13573E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.821368429576805 0.634096833994291 0.682407579778535 1 1 1 + 1 0.673902551331352 0.661619703815984 0.750274659371731 1 1 1 + 1 0.699661445765313 0.706399781049629 0.581513769292112 1 1 1 + 1 0.778725374262870 0.807713478584780 0.709541564061850 1 1 1 + 6 0.743093580170925 0.705175419715039 0.681320556419562 1 1 1 + Force (eV/Angstrom) + 1 -1.410416138628166 0.573298071657955 0.205297979772618 + 1 0.898437166561147 -0.219392936086930 -0.656085412862144 + 1 0.131177739895131 -0.101040047932500 0.156993983944368 + 1 0.332808792317849 0.866664602886108 0.057323662538597 + 6 0.053615113997087 -1.124803040306568 0.229964885880591 + Velocity (bohr/fs) + 1 0.017797961265730 0.037628151605093 0.008290368244357 + 1 -0.003277663461133 0.041349355916881 0.005331535687193 + 1 0.027098136493035 0.094141939494218 0.019773872401707 + 1 0.015166779362898 -0.000345795455856 0.013791021807198 + 6 0.014704687521477 0.004832272657474 0.015225240992596 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3130000000E+03, Etot,Ep,Ek (eV) = -0.2193373049E+03 -0.2196463081E+03 0.3090031984E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3130000000E+03 0.47811E+03 0.30000E+03 0.43453E+03 0.10000E+03 0.13621E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.822985279291716 0.635813650787059 0.682748031996222 1 1 1 + 1 0.673299114732925 0.663912818491427 0.750870793173697 1 1 1 + 1 0.701032636006286 0.711429915496598 0.582485020569369 1 1 1 + 1 0.779368684082303 0.807280396041081 0.710243918524064 1 1 1 + 6 0.743869565250805 0.705476310741114 0.682117004842848 1 1 1 + Force (eV/Angstrom) + 1 -1.379988076081265 0.718485400874272 0.217342930140990 + 1 0.836232934701593 -0.128079272986160 -0.602106520269654 + 1 0.167574635225031 0.070390257638795 0.241078348622421 + 1 0.230746123360194 0.645809356544295 -0.083896397395386 + 6 0.148502302432332 -1.310415042084561 0.220126050127279 + Velocity (bohr/fs) + 1 0.043034904528096 0.025945017659227 0.004467923952015 + 1 -0.018966347807909 0.044491960267678 0.016710861400017 + 1 0.024396163531318 0.094419141992181 0.016173630967742 + 1 0.010069882161689 -0.014024895888238 0.014031350644995 + 6 0.014551277138525 0.006680642506994 0.014883614703897 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3140000000E+03, Etot,Ep,Ek (eV) = -0.2193403830E+03 -0.2196865685E+03 0.3461854979E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3140000000E+03 0.53564E+03 0.30000E+03 0.43554E+03 0.10000E+03 0.13674E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.825923047724731 0.636842736409429 0.682880444485417 1 1 1 + 1 0.671895239525435 0.666328530102322 0.752043260776442 1 1 1 + 1 0.702243424519024 0.716392672688285 0.583225512676496 1 1 1 + 1 0.779791124693690 0.806229147527565 0.711026578261100 1 1 1 + 6 0.744633621020495 0.705882468468506 0.682895770362300 1 1 1 + Force (eV/Angstrom) + 1 -0.870423273730896 0.495968829186538 0.209166911717820 + 1 0.517126424531654 -0.119755303838829 -0.327248221914513 + 1 0.146681489108542 0.243317690292290 0.205293662419786 + 1 0.055852868048528 0.226749683947174 -0.267492908159177 + 6 0.149977910083420 -0.846563536211839 0.173198615567624 + Velocity (bohr/fs) + 1 0.063388050231077 0.014961264001882 0.000610488307713 + 1 -0.031206385714431 0.046733423035263 0.025116121389045 + 1 0.021553971730629 0.091581908002512 0.012136558110270 + 1 0.007477826699937 -0.021916484813551 0.017209381956923 + 6 0.014324725837235 0.008317824079770 0.014585074931053 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3150000000E+03, Etot,Ep,Ek (eV) = -0.2193416645E+03 -0.2197004692E+03 0.3588046288E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3150000000E+03 0.55517E+03 0.30000E+03 0.43674E+03 0.10000E+03 0.13730E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.829693981613934 0.637397082777582 0.682812643296186 1 1 1 + 1 0.669996373103434 0.668858870980799 0.753528968985598 1 1 1 + 1 0.703313810134141 0.721122527221519 0.583769498562954 1 1 1 + 1 0.780160103177292 0.804960855180815 0.712065281072328 1 1 1 + 6 0.745385628943238 0.706356631330189 0.683660622696733 1 1 1 + Force (eV/Angstrom) + 1 -0.114469962131606 0.097854319628067 0.176349637155099 + 1 0.067954741028351 -0.131959334896475 0.044981292713303 + 1 0.084518625313212 0.409291197623228 0.081952513178649 + 1 -0.156544689118469 -0.285249658727565 -0.462914952843070 + 6 0.116107547430533 -0.090312551876296 0.154338972915253 + Velocity (bohr/fs) + 1 0.072295610856855 0.009590615177775 -0.002876196244770 + 1 -0.036497970389254 0.049009977816317 0.027668996861187 + 1 0.019462954185874 0.085679589840140 0.009538649392352 + 1 0.008388502566154 -0.021387399981827 0.023815328740307 + 6 0.014122762678115 0.009028928159720 0.014336468612172 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3160000000E+03, Etot,Ep,Ek (eV) = -0.2193400286E+03 -0.2196685654E+03 0.3285368081E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3160000000E+03 0.50834E+03 0.30000E+03 0.43745E+03 0.10000E+03 0.13781E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.833574485664113 0.637857763407106 0.682576040984188 1 1 1 + 1 0.668032460692295 0.671515522773490 0.754971621292650 1 1 1 + 1 0.704303294880519 0.725460609960876 0.584235039852296 1 1 1 + 1 0.780678925571621 0.803965602594392 0.713547084107897 1 1 1 + 6 0.746128309852687 0.706838049072286 0.684413076856510 1 1 1 + Force (eV/Angstrom) + 1 0.612186296047585 -0.261798445828318 0.123639116385344 + 1 -0.369044867633993 -0.108338710447713 0.387108890354746 + 1 0.002995618586585 0.562858627198759 -0.082329176229054 + 1 -0.338782604988286 -0.706001264145627 -0.614497551879551 + 6 0.092528641351303 0.526319646707456 0.182157353794825 + Velocity (bohr/fs) + 1 0.067794170236326 0.011073356849861 -0.005589351246665 + 1 -0.033774854361135 0.051183278768359 0.023761091555987 + 1 0.018671458818893 0.076887283033039 0.009542056004190 + 1 0.012868336258985 -0.012422339232761 0.033559651125041 + 6 0.013964404441680 0.008697991733907 0.014081062466307 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3170000000E+03, Etot,Ep,Ek (eV) = -0.2193377901E+03 -0.2196183610E+03 0.2805708765E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3170000000E+03 0.43412E+03 0.30000E+03 0.43742E+03 0.10000E+03 0.13824E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.836869007595003 0.638569036395694 0.682221091835753 1 1 1 + 1 0.666421796459112 0.674275875919116 0.756043734616012 1 1 1 + 1 0.705289912233525 0.729259926815802 0.584779386279025 1 1 1 + 1 0.781522029234791 0.803646131415777 0.715617081587009 1 1 1 + 6 0.746863557861461 0.707277187131025 0.685150898168571 1 1 1 + Force (eV/Angstrom) + 1 1.121791071342795 -0.464139124503449 0.059711940114605 + 1 -0.680076631515044 -0.024679816469125 0.606768775786743 + 1 -0.077320116413495 0.656703025152482 -0.231819797778636 + 1 -0.406089254677688 -0.818555718753231 -0.645750573294429 + 6 0.045677738761692 0.652244980063985 0.213957991716895 + Velocity (bohr/fs) + 1 0.052111751105657 0.017638873479283 -0.007247612865391 + 1 -0.024286401179412 0.052386323473835 0.014772274044200 + 1 0.019343663628781 0.065857336882907 0.012383278717075 + 1 0.019605098180799 0.001366042348246 0.044957573427431 + 6 0.013859503567356 0.007803442150202 0.013780404522416 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3180000000E+03, Etot,Ep,Ek (eV) = -0.2193373377E+03 -0.2195872737E+03 0.2499360001E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3180000000E+03 0.38672E+03 0.30000E+03 0.43691E+03 0.10000E+03 0.13863E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.839089755882757 0.639724581380532 0.681808986672163 1 1 1 + 1 0.665462098685628 0.677059852480118 0.756535051447442 1 1 1 + 1 0.706350540073163 0.732430650327646 0.585545629630386 1 1 1 + 1 0.782753839805666 0.804110178290292 0.718305188768861 1 1 1 + 6 0.747595136540496 0.707663929822420 0.685871532061925 1 1 1 + Force (eV/Angstrom) + 1 1.363743881567661 -0.489000101875018 -0.004316689220054 + 1 -0.824185030110349 0.111274445124171 0.675393199184097 + 1 -0.132098916311623 0.704536277640660 -0.317193485217300 + 1 -0.342523399879513 -0.594486755030330 -0.537181205768476 + 6 -0.064297571459782 0.269236196301620 0.184695848134845 + Velocity (bohr/fs) + 1 0.029632103084568 0.026259244839979 -0.007748617987323 + 1 -0.010681574320968 0.051603145280986 0.003176158741288 + 1 0.021237688952813 0.053546031277074 0.017348658643114 + 1 0.026375692558831 0.014145865626252 0.055656232078421 + 6 0.013873636321055 0.007104023056853 0.013477819820329 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3190000000E+03, Etot,Ep,Ek (eV) = -0.2193380438E+03 -0.2195850033E+03 0.2469595320E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3190000000E+03 0.38211E+03 0.30000E+03 0.43636E+03 0.10000E+03 0.13901E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.840005134326319 0.641348195183439 0.681401013425138 1 1 1 + 1 0.665291307318165 0.679737317615435 0.756379884780685 1 1 1 + 1 0.707537612433751 0.734926994710532 0.586615489236951 1 1 1 + 1 0.784313512318345 0.805143265358700 0.721507483516541 1 1 1 + 6 0.748331880295506 0.708029044552177 0.686577329188258 1 1 1 + Force (eV/Angstrom) + 1 1.327776302660769 -0.333175606241442 -0.061215246855882 + 1 -0.781688360248718 0.294090390582879 0.584581352500047 + 1 -0.148751601982325 0.682385390134167 -0.305899954871799 + 1 -0.184048340761902 -0.151554954896514 -0.316991514662407 + 6 -0.215465020952982 -0.486676763253762 0.097197294285911 + Velocity (bohr/fs) + 1 0.005289485688558 0.033695157381988 -0.007155934768203 + 1 0.003842248222518 0.047936949069925 -0.008219289310739 + 1 0.023777754136928 0.041002449506924 0.022984033515252 + 1 0.031138106933093 0.020893207894993 0.063381531649049 + 6 0.014085980646427 0.007269063958496 0.013263858373096 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3200000000E+03, Etot,Ep,Ek (eV) = -0.2193401280E+03 -0.2195966614E+03 0.2565334212E+00, SCF = 11 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3200000000E+03 0.39693E+03 0.30000E+03 0.43597E+03 0.10000E+03 0.13941E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.839649570939268 0.643290723259829 0.681051635152088 1 1 1 + 1 0.665868744725047 0.682133280679488 0.755665159329213 1 1 1 + 1 0.708867069195198 0.736770162699788 0.587978154979496 1 1 1 + 1 0.786049355120146 0.806321420185456 0.725013201194068 1 1 1 + 6 0.749085932530102 0.708433254420368 0.687275318377245 1 1 1 + Force (eV/Angstrom) + 1 1.001859597847310 -0.011254205719043 -0.098688035813302 + 1 -0.562071523074703 0.491112926015676 0.355165776419607 + 1 -0.123236769212184 0.590134521253658 -0.193223915799155 + 1 -0.003095946779101 0.304593009004829 -0.051698492683856 + 6 -0.316098352373470 -1.371047948679975 -0.008377624064144 + Velocity (bohr/fs) + 1 -0.015780181828847 0.036810245718112 -0.005709739248960 + 1 0.015995466654066 0.040835421826682 -0.016718540010153 + 1 0.026237668387227 0.029493538849953 0.027498204164298 + 1 0.032830675250490 0.019509102800772 0.066716033778795 + 6 0.014489445830704 0.008679107014219 0.013196442809098 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3210000000E+03, Etot,Ep,Ek (eV) = -0.2193407427E+03 -0.2195970626E+03 0.2563199215E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3210000000E+03 0.39660E+03 0.30000E+03 0.43558E+03 0.10000E+03 0.13980E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.838335031805508 0.645244023814076 0.680796720647254 1 1 1 + 1 0.666984194603638 0.684059152539190 0.754610470706875 1 1 1 + 1 0.710314487668078 0.738048456434814 0.589525773832570 1 1 1 + 1 0.787788161349039 0.807208019879257 0.728568404448947 1 1 1 + 6 0.749865377201275 0.708947601680355 0.687973980547555 1 1 1 + Force (eV/Angstrom) + 1 0.434170366905984 0.453159565458964 -0.110157663704289 + 1 -0.204933976009832 0.689666257175147 0.030359811237720 + 1 -0.057418781836641 0.442499394911284 0.008312282414081 + 1 0.142753813676901 0.640109177383533 0.189509331453454 + 6 -0.314977268228290 -2.219728050608360 -0.112866585834662 + Velocity (bohr/fs) + 1 -0.028767908321122 0.032813570099468 -0.003820899258850 + 1 0.022932409395294 0.030156231659721 -0.020205306311111 + 1 0.027871551345050 0.020154202485825 0.029170579935411 + 1 0.031567583099015 0.010965037624824 0.065469646498904 + 6 0.014968442417630 0.011404563983126 0.013288469122317 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3220000000E+03, Etot,Ep,Ek (eV) = -0.2193391160E+03 -0.2195785907E+03 0.2394747205E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3220000000E+03 0.37053E+03 0.30000E+03 0.43492E+03 0.10000E+03 0.14018E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.836604906642831 0.646763561959302 0.680647248589679 1 1 1 + 1 0.668295806412596 0.685324878790290 0.753526721802324 1 1 1 + 1 0.711816867154762 0.738903191630734 0.591065436204265 1 1 1 + 1 0.789390324234532 0.807481909790496 0.731942210177636 1 1 1 + 6 0.750670124251429 0.709640261491867 0.688681709382089 1 1 1 + Force (eV/Angstrom) + 1 -0.240305924652630 0.965604326253961 -0.094138998742517 + 1 0.196160113434667 0.854286783933406 -0.302675181405365 + 1 0.032431011581321 0.262913703313356 0.253845751083624 + 1 0.223734710748658 0.792401585806895 0.363750275815333 + 6 -0.208849103630924 -2.868217593539272 -0.216117271726661 + Velocity (bohr/fs) + 1 -0.030521254988228 0.019982001236037 -0.001973201620034 + 1 0.023011761867181 0.016192428461312 -0.017742434620277 + 1 0.028097545463344 0.013774313062429 0.026799573117732 + 1 0.028252991597009 -0.001990860543187 0.060465862013345 + 6 0.015366035092853 0.015266396889443 0.013538173182784 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3230000000E+03, Etot,Ep,Ek (eV) = -0.2193364188E+03 -0.2195651591E+03 0.2287402977E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3230000000E+03 0.35392E+03 0.30000E+03 0.43411E+03 0.10000E+03 0.14053E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.835104801289345 0.647358827749615 0.680587885981379 1 1 1 + 1 0.669419654595134 0.685772885364616 0.752732692294305 1 1 1 + 1 0.713288203815071 0.739506266947868 0.592362118502488 1 1 1 + 1 0.790778329206316 0.806997316273442 0.734967835689143 1 1 1 + 6 0.751491648319174 0.710563327544942 0.689406799092042 1 1 1 + Force (eV/Angstrom) + 1 -0.739791491440160 1.329275605189718 -0.069832277076023 + 1 0.491405294849317 0.943719305653450 -0.521091703551413 + 1 0.117014789475718 0.084706317122829 0.468318510420512 + 1 0.230239096918454 0.750824057817361 0.449419789941789 + 6 -0.089286552503907 -3.099243596076076 -0.315460188960403 + Velocity (bohr/fs) + 1 -0.021657068663129 -0.000773326726302 -0.000490214401668 + 1 0.016793290325833 -0.000069078537959 -0.010292131174102 + 1 0.026745929384858 0.010630371877720 0.020268183006717 + 1 0.024147166653691 -0.015948085021229 0.053111398203411 + 6 0.015592324870286 0.019795796297578 0.013941649059594 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3240000000E+03, Etot,Ep,Ek (eV) = -0.2193371617E+03 -0.2195927267E+03 0.2555650638E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3240000000E+03 0.39543E+03 0.30000E+03 0.43373E+03 0.10000E+03 0.14092E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.834312821205543 0.646681716583310 0.680595366531738 1 1 1 + 1 0.670073131719115 0.685317567832683 0.752437449549012 1 1 1 + 1 0.714647534416493 0.740028261738461 0.593210528314034 1 1 1 + 1 0.791945950293609 0.805794037161083 0.737563278488849 1 1 1 + 6 0.752320344847973 0.711735358345416 0.690157229974388 1 1 1 + Force (eV/Angstrom) + 1 -0.799599627237968 1.330886756583541 -0.068967442057616 + 1 0.552000314685991 0.915100444557412 -0.533022639758774 + 1 0.166627912250699 -0.055232507639355 0.576236091748799 + 1 0.151352287911453 0.514413883372881 0.415830003719701 + 6 -0.062189602670136 -2.704985599787285 -0.389756814692324 + Velocity (bohr/fs) + 1 -0.007734524353642 -0.024832338047623 0.000765116499190 + 1 0.007356532730403 -0.016880595781142 -0.000758521765855 + 1 0.024180611165899 0.010363805172531 0.010821033704681 + 1 0.020695982026892 -0.027391136163028 0.045285915488290 + 6 0.015707297718168 0.024201299986512 0.014476920153525 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3250000000E+03, Etot,Ep,Ek (eV) = -0.2193406728E+03 -0.2196537532E+03 0.3130803686E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3250000000E+03 0.48442E+03 0.30000E+03 0.43423E+03 0.10000E+03 0.14141E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.834286214484681 0.644730686273124 0.680668862424354 1 1 1 + 1 0.670198236489229 0.683986320046634 0.752652413807847 1 1 1 + 1 0.715847369488884 0.740603124850493 0.593507367388970 1 1 1 + 1 0.792968697614530 0.804098363267075 0.739760690577289 1 1 1 + 6 0.753154037117906 0.713124682829232 0.690938970337228 1 1 1 + Force (eV/Angstrom) + 1 -0.407409148794923 0.915004134554124 -0.106080741174169 + 1 0.341203094232041 0.746455190623418 -0.326191922463408 + 1 0.152388679189283 -0.133319124111652 0.508657391367088 + 1 -0.004546021193355 0.109527253009469 0.266520720845529 + 6 -0.074247448341971 -1.644365750821206 -0.346684280151634 + Velocity (bohr/fs) + 1 0.003181891209862 -0.045144599867729 0.002348285362365 + 1 -0.000721767765915 -0.031908019073896 0.007012377175128 + 1 0.021295364800701 0.012069101777031 0.001009051937030 + 1 0.019368238395989 -0.033034177760705 0.039114606532365 + 6 0.015810855643132 0.027502527896884 0.015035890836889 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3260000000E+03, Etot,Ep,Ek (eV) = -0.2193429239E+03 -0.2196973425E+03 0.3544185851E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3260000000E+03 0.54838E+03 0.30000E+03 0.43538E+03 0.10000E+03 0.14196E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.834649578068561 0.641903817896346 0.680843898351321 1 1 1 + 1 0.669996743108491 0.681940568526378 0.753179607587751 1 1 1 + 1 0.716901338765580 0.741305600461193 0.593317321771926 1 1 1 + 1 0.793995796367605 0.802297850352246 0.741702990165099 1 1 1 + 6 0.753993693745481 0.714646100545185 0.691748560128989 1 1 1 + Force (eV/Angstrom) + 1 0.156473438559067 0.266190516915558 -0.159878079420406 + 1 -0.028492635070269 0.460914401611866 -0.005043665103987 + 1 0.078201841611551 -0.155165883066991 0.277761473452054 + 1 -0.212354488932077 -0.388081587597213 0.024011503745711 + 6 0.011573037172580 -0.191269344605842 -0.142311319787690 + Velocity (bohr/fs) + 1 0.005451401214305 -0.055827547608351 0.004753667217112 + 1 -0.003549980278573 -0.042827697927349 0.010008134451385 + 1 0.019209860535901 0.014678214721970 -0.006103468954128 + 1 0.021329927616052 -0.030514879696138 0.036486978166107 + 6 0.015858426533304 0.028895804576964 0.015407046393762 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3270000000E+03, Etot,Ep,Ek (eV) = -0.2193413059E+03 -0.2196909247E+03 0.3496188190E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3270000000E+03 0.54095E+03 0.30000E+03 0.43643E+03 0.10000E+03 0.14250E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.834863165942446 0.638822153088737 0.681171968896035 1 1 1 + 1 0.669822522756879 0.679453631700911 0.753711629142446 1 1 1 + 1 0.717880453572034 0.742156600195331 0.592861404053659 1 1 1 + 1 0.795226159934461 0.800868807482769 0.743622306043632 1 1 1 + 6 0.754832420701608 0.716182883082453 0.692569581904291 1 1 1 + Force (eV/Angstrom) + 1 0.614162383077448 -0.379809356745434 -0.199292008570608 + 1 -0.398040697223869 0.114059314248635 0.300449580470625 + 1 -0.027144940423848 -0.147260118009410 -0.040127826984382 + 1 -0.401402213958454 -0.817965660151494 -0.225730954934940 + 6 0.217990403477710 1.219214112282208 0.160387344405832 + Velocity (bohr/fs) + 1 -0.001518374850419 -0.054799957340529 0.008002069396404 + 1 0.000307667817667 -0.048027868916208 0.007336427504350 + 1 0.018748092268912 0.017413412651359 -0.008252672579008 + 1 0.026880859271794 -0.019607160376220 0.038311367019070 + 6 0.015684184174758 0.028115577898589 0.015393326399177 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3280000000E+03, Etot,Ep,Ek (eV) = -0.2193390216E+03 -0.2196557908E+03 0.3167692093E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3280000000E+03 0.49013E+03 0.30000E+03 0.43697E+03 0.10000E+03 0.14299E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.834488880194941 0.636104040182287 0.681690800903876 1 1 1 + 1 0.670029305268005 0.676857517784877 0.753956061636358 1 1 1 + 1 0.718885551400029 0.743148556688212 0.592443896520739 1 1 1 + 1 0.796840743993577 0.800222717864836 0.745757690632321 1 1 1 + 6 0.755653636312127 0.717621725162935 0.693377719634359 1 1 1 + Force (eV/Angstrom) + 1 0.851966455513902 -0.883061218810736 -0.209458976281452 + 1 -0.657536048266503 -0.231002961167525 0.506183673390560 + 1 -0.134044165800524 -0.135440360318489 -0.357347595158928 + 1 -0.464689034247869 -0.969783513323551 -0.339361287222859 + 6 0.403280725265765 2.211256807312463 0.393527952833835 + Velocity (bohr/fs) + 1 -0.014778321248078 -0.043378317101091 0.011698890580507 + 1 0.009854503467709 -0.046970208464497 0.000041083857031 + 1 0.020205917019481 0.019970209223768 -0.004657829715763 + 1 0.034713952260901 -0.003438418865403 0.043422168091604 + 6 0.015212629355479 0.025511795073847 0.014972895743702 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3290000000E+03, Etot,Ep,Ek (eV) = -0.2193387982E+03 -0.2196316538E+03 0.2928556466E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3290000000E+03 0.45313E+03 0.30000E+03 0.43713E+03 0.10000E+03 0.14344E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.833299095779158 0.634231189719314 0.682410126153100 1 1 1 + 1 0.670865478488396 0.674482518920945 0.753715977270619 1 1 1 + 1 0.720018955733514 0.744270156118037 0.592368440586306 1 1 1 + 1 0.798900126420212 0.800504900901907 0.748217910402024 1 1 1 + 6 0.756442456055466 0.718882935193725 0.694154244945352 1 1 1 + Force (eV/Angstrom) + 1 0.819299007153128 -1.131525138186519 -0.179727221460667 + 1 -0.715838863470016 -0.504517485744568 0.554813488538988 + 1 -0.189893602915690 -0.145794583122434 -0.546114973533607 + 1 -0.345659460152671 -0.755500573577222 -0.239203604859493 + 6 0.427536081654484 2.537226802073460 0.403982502878421 + Velocity (bohr/fs) + 1 -0.029893562056325 -0.025158017217416 0.015218764131134 + 1 0.022275565815144 -0.040318022487576 -0.009554775064052 + 1 0.023135671442347 0.022513751221590 0.003513256561118 + 1 0.042042897246049 0.012165376592996 0.048654818357150 + 6 0.014582025982627 0.021907619333698 0.014367572429262 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3300000000E+03, Etot,Ep,Ek (eV) = -0.2193401448E+03 -0.2196299571E+03 0.2898123044E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3300000000E+03 0.44842E+03 0.30000E+03 0.43724E+03 0.10000E+03 0.14389E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.831325081837750 0.633441430306867 0.683301485534427 1 1 1 + 1 0.672386849624836 0.672590442048936 0.752944827792964 1 1 1 + 1 0.721334125416197 0.745531309502844 0.592815723582216 1 1 1 + 1 0.801290372612207 0.801510245875283 0.750907094845099 1 1 1 + 6 0.757196931479208 0.719940327741220 0.694898318014802 1 1 1 + Force (eV/Angstrom) + 1 0.576469836019589 -1.154697811114333 -0.115310472007250 + 1 -0.588015270209615 -0.687379517532284 0.465239941067757 + 1 -0.201488319885066 -0.176078721190949 -0.606390954297223 + 1 -0.078939378898331 -0.284992213016755 0.037531871842653 + 6 0.289831143708635 2.310466660487478 0.217224742035091 + Velocity (bohr/fs) + 1 -0.042517159353392 -0.004480984638237 0.017887140809702 + 1 0.034067869102466 -0.029538280653860 -0.018780331129322 + 1 0.026675403545521 0.025424834238096 0.013936738061356 + 1 0.045883049419669 0.021575790067055 0.050478775637941 + 6 0.014037532674212 0.018228141712905 0.013896066098842 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3310000000E+03, Etot,Ep,Ek (eV) = -0.2193418483E+03 -0.2196329909E+03 0.2911425743E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3310000000E+03 0.45048E+03 0.30000E+03 0.43738E+03 0.10000E+03 0.14434E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.828799273420710 0.633756942728930 0.684303219609208 1 1 1 + 1 0.674471066477418 0.671356321928066 0.751728352622124 1 1 1 + 1 0.722842158861857 0.746961004690809 0.593843441420935 1 1 1 + 1 0.803756179241999 0.802788384183045 0.753560353940049 1 1 1 + 6 0.757928124532512 0.720812118631192 0.695624941244846 1 1 1 + Force (eV/Angstrom) + 1 0.135724799551672 -0.926699262565050 -0.016719318076800 + 1 -0.270688970047840 -0.753639417786076 0.243957737554699 + 1 -0.162086655663528 -0.229664594311779 -0.517474256836300 + 1 0.221419071634972 0.224214412881747 0.349845845682602 + 6 0.068792781837079 1.690075699271467 -0.060963205055634 + Velocity (bohr/fs) + 1 -0.048958382282646 0.014343563998123 0.019081243192335 + 1 0.041834152595120 -0.016505432968596 -0.025194449013336 + 1 0.029963644360657 0.029094453491983 0.024101187505064 + 1 0.044594436141823 0.022125475981925 0.046975258324300 + 6 0.013765331323504 0.015191665459311 0.013777461068894 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3320000000E+03, Etot,Ep,Ek (eV) = -0.2193422849E+03 -0.2196171123E+03 0.2748274620E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3320000000E+03 0.42523E+03 0.30000E+03 0.43725E+03 0.10000E+03 0.14477E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.826143549802701 0.634959487744385 0.685320957344155 1 1 1 + 1 0.676814385661041 0.670843582253091 0.750278362142315 1 1 1 + 1 0.724505340965053 0.748610533851815 0.595366483417768 1 1 1 + 1 0.806010044477993 0.803851905408255 0.755878742079210 1 1 1 + 6 0.758653791405952 0.721548144371859 0.696356461698512 1 1 1 + Force (eV/Angstrom) + 1 -0.453364664712453 -0.461132165874915 0.110035359932841 + 1 0.195278436486317 -0.699241570175076 -0.073395998122403 + 1 -0.083143018916781 -0.298128527697956 -0.306336508585450 + 1 0.461657584886515 0.609953791476548 0.582145840862599 + 6 -0.126084816375738 0.854247861198709 -0.308608895321201 + Velocity (bohr/fs) + 1 -0.046085587290196 0.026895373815725 0.018237275267769 + 1 0.042516179717515 -0.003365302636631 -0.026737041630597 + 1 0.032181547899868 0.033867914270250 0.031551887814460 + 1 0.038416561720043 0.014581101036644 0.038546149311939 + 6 0.013808816902896 0.013260482790045 0.014057972261095 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3330000000E+03, Etot,Ep,Ek (eV) = -0.2193406000E+03 -0.2195768971E+03 0.2362970404E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3330000000E+03 0.36562E+03 0.30000E+03 0.43654E+03 0.10000E+03 0.14513E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.823921784913847 0.636603426508077 0.686233369700492 1 1 1 + 1 0.678970785155670 0.671000153635603 0.748898625999795 1 1 1 + 1 0.726248107212396 0.750545430371758 0.597182749417941 1 1 1 + 1 0.807822013036908 0.804331581458058 0.757639902695041 1 1 1 + 6 0.759389586774777 0.722215547690187 0.697112772954607 1 1 1 + Force (eV/Angstrom) + 1 -1.077682698587846 0.142502021025454 0.246865629484055 + 1 0.712434749217672 -0.555257777674409 -0.416538364085769 + 1 0.012370778379653 -0.366401450565129 -0.032669534634471 + 1 0.585904236881299 0.791365024928412 0.669105263195667 + 6 -0.239213405283025 -0.007378390508685 -0.461620942064363 + Velocity (bohr/fs) + 1 -0.032238505481789 0.029777125084898 0.015009395244969 + 1 0.034306650056774 0.007980626636791 -0.022305982633426 + 1 0.032821625423250 0.039878049027488 0.034617922560695 + 1 0.028942214555423 0.001907308732405 0.027229597769467 + 6 0.014086084152133 0.012617695186167 0.014642589145684 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3340000000E+03, Etot,Ep,Ek (eV) = -0.2193377489E+03 -0.2195395520E+03 0.2018030438E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3340000000E+03 0.31224E+03 0.30000E+03 0.43530E+03 0.10000E+03 0.14544E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.822731573321296 0.638110962943225 0.686909483326070 1 1 1 + 1 0.680445245137936 0.671688215401702 0.747917598608073 1 1 1 + 1 0.727979032203280 0.752831044802080 0.599030286557740 1 1 1 + 1 0.809073156551804 0.804053766271235 0.758760598598273 1 1 1 + 6 0.760144598350130 0.722883543720599 0.697906166594732 1 1 1 + Force (eV/Angstrom) + 1 -1.531478721446713 0.646502645238846 0.358021585299425 + 1 1.115670857331487 -0.402623475358527 -0.677690576062964 + 1 0.095904308971103 -0.412879351684775 0.221216159492443 + 1 0.577046975669210 0.748161033950030 0.593685518413981 + 6 -0.259263940620843 -0.577555507616923 -0.486366956804458 + Velocity (bohr/fs) + 1 -0.008640756319622 0.022641217716607 0.009538680916504 + 1 0.017772917335582 0.016643885783063 -0.012409569227439 + 1 0.031842365063122 0.046926011931271 0.032912671239482 + 1 0.018424263925431 -0.012016456001764 0.015808679201566 + 6 0.014464436507308 0.013061669460617 0.015362127269456 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3350000000E+03, Etot,Ep,Ek (eV) = -0.2193375941E+03 -0.2195464758E+03 0.2088816275E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3350000000E+03 0.32320E+03 0.30000E+03 0.43417E+03 0.10000E+03 0.14577E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.823007286648387 0.638999669795566 0.687242900212666 1 1 1 + 1 0.680851789719892 0.672761666646281 0.747585253753916 1 1 1 + 1 0.729618157997444 0.755511865592089 0.600666076530382 1 1 1 + 1 0.809771953155449 0.803059814524228 0.759313021247893 1 1 1 + 6 0.760920436807747 0.723597935252559 0.698738630486288 1 1 1 + Force (eV/Angstrom) + 1 -1.595990402945461 0.772355524954596 0.398728103852946 + 1 1.225550799800972 -0.335967354528575 -0.750113458447716 + 1 0.138295545298259 -0.408857480102838 0.364684149897301 + 1 0.423752591001167 0.475945044660181 0.346894782428585 + 6 -0.190781146904255 -0.507593678886119 -0.353542555839534 + Velocity (bohr/fs) + 1 0.019644665710285 0.009808796180774 0.002694493659232 + 1 -0.003401533955099 0.023323840884086 0.000503760396554 + 1 0.029724217304065 0.054357955192789 0.027613678072999 + 1 0.009372843436628 -0.023087502802136 0.007301893137765 + 6 0.014806027996268 0.013885315216644 0.015999632152785 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3360000000E+03, Etot,Ep,Ek (eV) = -0.2193410987E+03 -0.2195982609E+03 0.2571621317E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3360000000E+03 0.39790E+03 0.30000E+03 0.43381E+03 0.10000E+03 0.14616E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.824810675202319 0.639149081223819 0.687194656253822 1 1 1 + 1 0.680085242287864 0.674156704413932 0.747970914312371 1 1 1 + 1 0.731124907883742 0.758584043023409 0.601952792385542 1 1 1 + 1 0.810065135580972 0.801610290204401 0.759533397686923 1 1 1 + 6 0.761711600869363 0.724353102195722 0.699599494737603 1 1 1 + Force (eV/Angstrom) + 1 -1.231231911590835 0.453546920417273 0.350306579740989 + 1 0.981952489679810 -0.386986919721795 -0.608447492676990 + 1 0.128129367794026 -0.335445907301015 0.350993432466072 + 1 0.142094300047880 0.012446799165105 -0.046351161265480 + 6 -0.017690944847323 0.250358278648787 -0.040536033394201 + Velocity (bohr/fs) + 1 0.045214598828193 -0.001278497300205 -0.004079917629196 + 1 -0.023366611048388 0.029862376019735 0.012790842483538 + 1 0.027314620020651 0.061089575743991 0.021140954714482 + 1 0.004255217176851 -0.027504610971429 0.004583719808189 + 6 0.014964261680407 0.014080561039376 0.016298744165770 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3370000000E+03, Etot,Ep,Ek (eV) = -0.2193431708E+03 -0.2196460946E+03 0.3029237243E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3370000000E+03 0.46870E+03 0.30000E+03 0.43416E+03 0.10000E+03 0.14663E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.827792593706281 0.638864359468532 0.686811100326509 1 1 1 + 1 0.678378774108413 0.675922164415502 0.748938978223428 1 1 1 + 1 0.732509012884051 0.761977307850733 0.602903538819725 1 1 1 + 1 0.810222305946737 0.800148851861343 0.759798141260411 1 1 1 + 6 0.762504186058902 0.725088157655656 0.700463615281302 1 1 1 + Force (eV/Angstrom) + 1 -0.609683167092338 -0.101966231739072 0.234366464907244 + 1 0.486181758504923 -0.501290069065819 -0.324597243386008 + 1 0.071386985289186 -0.196661017277215 0.188945488514911 + 1 -0.195842843698043 -0.515974273374041 -0.494553466655516 + 6 0.253677905254923 1.308880835967530 0.398418078980009 + Velocity (bohr/fs) + 1 0.061864182837082 -0.004458259517286 -0.009367811181335 + 1 -0.036644694749546 0.037896121041022 0.021229475474824 + 1 0.025510156403469 0.065902051368240 0.016257645034075 + 1 0.004741329167144 -0.022950613299455 0.009475763524735 + 6 0.014785143766635 0.012897073372096 0.016027105913932 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3380000000E+03, Etot,Ep,Ek (eV) = -0.2193417355E+03 -0.2196589582E+03 0.3172226520E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3380000000E+03 0.49083E+03 0.30000E+03 0.43473E+03 0.10000E+03 0.14712E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.831358098345140 0.638677239356659 0.686203209815618 1 1 1 + 1 0.676206934817181 0.678167457139473 0.750217745235522 1 1 1 + 1 0.733824786565611 0.765558815767504 0.603673427435781 1 1 1 + 1 0.810566936249680 0.799181301898606 0.760536269309121 1 1 1 + 6 0.763276393096920 0.725718069658293 0.701295730578133 1 1 1 + Force (eV/Angstrom) + 1 0.030672312691775 -0.614438192315202 0.094865601257095 + 1 -0.068853061061853 -0.583355708086252 -0.014695424111111 + 1 -0.007389644972923 -0.021928211834036 -0.049255815769749 + 1 -0.445923862611708 -0.885676592652360 -0.818432304137272 + 6 0.498973535403399 2.097439192887567 0.786957717129811 + Velocity (bohr/fs) + 1 0.067100866470146 0.002021037534897 -0.012345448231244 + 1 -0.040419094387996 0.047705862509106 0.024298102505211 + 1 0.024931352358524 0.067879013682075 0.014994265224503 + 1 0.010545588589287 -0.010273817875664 0.021350655064505 + 6 0.014213869169026 0.010311621463424 0.015127386542709 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3390000000E+03, Etot,Ep,Ek (eV) = -0.2193404238E+03 -0.2196548489E+03 0.3144251796E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3390000000E+03 0.48650E+03 0.30000E+03 0.43524E+03 0.10000E+03 0.14761E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.834894243576723 0.639078256869607 0.685504514354613 1 1 1 + 1 0.674101001383204 0.680971135466537 0.751510578645084 1 1 1 + 1 0.735147633583914 0.769161313275395 0.604490463509234 1 1 1 + 1 0.811338402977648 0.799061517804067 0.762057797279013 1 1 1 + 6 0.764008517186841 0.726179492672356 0.702064628924381 1 1 1 + Force (eV/Angstrom) + 1 0.552994819213849 -0.937875966606566 -0.034680834565691 + 1 -0.540752153923066 -0.576306632328988 0.243054465092702 + 1 -0.083146028254638 0.156280151849592 -0.286470746220646 + 1 -0.462977791540584 -0.880333862684469 -0.833583412557095 + 6 0.545518861031572 2.231520705449627 0.912252577427217 + Velocity (bohr/fs) + 1 0.061822070583026 0.016060460263534 -0.012889770639532 + 1 -0.034905709573739 0.058194067957724 0.022232780165773 + 1 0.025750174103567 0.066663909336443 0.018030639722491 + 1 0.018765866983362 0.005698314558462 0.036291797530883 + 6 0.013421082573204 0.007025870994617 0.013837658489537 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3400000000E+03, Etot,Ep,Ek (eV) = -0.2193409963E+03 -0.2196580743E+03 0.3170779988E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3400000000E+03 0.49061E+03 0.30000E+03 0.43580E+03 0.10000E+03 0.14810E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.837901064518934 0.640377005269526 0.684839015240977 1 1 1 + 1 0.672512673611443 0.684326452051355 0.752570761354235 1 1 1 + 1 0.736550067626889 0.772614220086508 0.605581708162769 1 1 1 + 1 0.812553030078892 0.799784385539320 0.764377227746639 1 1 1 + 6 0.764696819304972 0.726461655821384 0.702760245282472 1 1 1 + Force (eV/Angstrom) + 1 0.863174250876682 -1.001277055067740 -0.128450542319146 + 1 -0.817107749448213 -0.456022869804476 0.388309305535930 + 1 -0.132389697956714 0.286133297807014 -0.432928655802651 + 1 -0.253449001083272 -0.523579392703046 -0.540034388750929 + 6 0.345318297642180 1.688275574845455 0.707756485841978 + Velocity (bohr/fs) + 1 0.049013969776916 0.033598526801373 -0.011414379625911 + 1 -0.022624967895175 0.067530651143799 0.016522606860674 + 1 0.027699519959890 0.062662638456535 0.024537023921646 + 1 0.025245366341117 0.018395571459354 0.048715056617522 + 6 0.012744922784136 0.004050682319260 0.012608045449889 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3410000000E+03, Etot,Ep,Ek (eV) = -0.2193417883E+03 -0.2196674523E+03 0.3256640167E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3410000000E+03 0.50389E+03 0.30000E+03 0.43648E+03 0.10000E+03 0.14861E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.840081658738805 0.642634171808681 0.684296468440220 1 1 1 + 1 0.671706477902750 0.688118271787938 0.753259256047390 1 1 1 + 1 0.738079224525769 0.775793241321725 0.607087350284634 1 1 1 + 1 0.814010257486195 0.801008421242776 0.767213576834712 1 1 1 + 6 0.765357381724664 0.726608198426560 0.703399006989015 1 1 1 + Force (eV/Angstrom) + 1 0.967468672683950 -0.833754098747429 -0.180363759905506 + 1 -0.895946389290430 -0.244540088007956 0.426170239060895 + 1 -0.150966403462886 0.358881298577114 -0.476244845423177 + 1 0.059124626642071 -0.008192735044168 -0.089874545769543 + 6 0.023944615289163 0.721412884503767 0.313205300907470 + Velocity (bohr/fs) + 1 0.032457289080975 0.050194895481361 -0.008621404693187 + 1 -0.007131782400108 0.073866674980356 0.009156299876549 + 1 0.030262246111490 0.056829004502524 0.032759760952049 + 1 0.027002872721883 0.023205019117769 0.054412072109812 + 6 0.012464646270199 0.002221689865893 0.011833118966801 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3420000000E+03, Etot,Ep,Ek (eV) = -0.2193424048E+03 -0.2196702639E+03 0.3278590519E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3420000000E+03 0.50729E+03 0.30000E+03 0.43719E+03 0.10000E+03 0.14911E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.841336196059290 0.645689404225666 0.683926565063458 1 1 1 + 1 0.671757878267924 0.692144164256869 0.753539822399981 1 1 1 + 1 0.739752885824067 0.778628742904067 0.609048851947334 1 1 1 + 1 0.815410891052300 0.802240298997377 0.770135953455809 1 1 1 + 6 0.766016020654023 0.726696789350625 0.704012608660148 1 1 1 + Force (eV/Angstrom) + 1 0.844011970601673 -0.443009268367751 -0.178613899451602 + 1 -0.766819070238766 0.034362001090821 0.354176429347590 + 1 -0.136618042072275 0.357804084689097 -0.401927563972361 + 1 0.326947432592369 0.442181813997966 0.324704717630073 + 6 -0.265892690105894 -0.396336748796295 -0.104226482046125 + Velocity (bohr/fs) + 1 0.016073915670598 0.061742184754183 -0.005374742874839 + 1 0.007906582772778 0.075767565334004 0.002098697077718 + 1 0.032863214206668 0.050347166402111 0.040702118246975 + 1 0.023511164028668 0.019279939839179 0.052288223639295 + 6 0.012648288766070 0.001974951829417 0.011674500668602 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3430000000E+03, Etot,Ep,Ek (eV) = -0.2193427844E+03 -0.2196552671E+03 0.3124827332E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3430000000E+03 0.48350E+03 0.30000E+03 0.43765E+03 0.10000E+03 0.14960E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.841782848710628 0.649168683230460 0.683727630151705 1 1 1 + 1 0.672543274586276 0.696137165564479 0.753481372580516 1 1 1 + 1 0.741557317331276 0.781121755938087 0.611395076965093 1 1 1 + 1 0.816498571926254 0.803048922199972 0.772747524101978 1 1 1 + 6 0.766696018958459 0.726817218326619 0.704634582928970 1 1 1 + Force (eV/Angstrom) + 1 0.502911412093105 0.134400159541540 -0.117073722972473 + 1 -0.452723952878184 0.346279720761594 0.190705205121483 + 1 -0.094284005621157 0.284565298107121 -0.224438920767523 + 1 0.476976040545616 0.720530033065115 0.598693264827398 + 6 -0.433774945263862 -1.490809147588233 -0.453735684995807 + Velocity (bohr/fs) + 1 0.003892085952654 0.064533303879019 -0.002700488115918 + 1 0.018936360436593 0.072324969638714 -0.002829315437928 + 1 0.034951535979580 0.044537456259884 0.046367095153726 + 1 0.016240328150512 0.008764154075909 0.043936837711400 + 6 0.013179347799860 0.003407326039244 0.012098002963608 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3440000000E+03, Etot,Ep,Ek (eV) = -0.2193417814E+03 -0.2196179564E+03 0.2761750093E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3440000000E+03 0.42732E+03 0.30000E+03 0.43755E+03 0.10000E+03 0.15002E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.841748116696913 0.652519314974070 0.683640757709732 1 1 1 + 1 0.673762016347140 0.699798709395910 0.753240380549672 1 1 1 + 1 0.743451997087728 0.783342384278856 0.613956133963397 1 1 1 + 1 0.817129693362511 0.803167857118931 0.774786028100964 1 1 1 + 6 0.767410862755458 0.727057405208483 0.705293006152739 1 1 1 + Force (eV/Angstrom) + 1 0.021842283179059 0.798091868218514 -0.005239316122029 + 1 -0.017856655828304 0.649934203097888 -0.023375882302519 + 1 -0.031995670653834 0.155006981536918 0.025989079544271 + 1 0.491039012170933 0.800545607328914 0.695805250011673 + 6 -0.465161422709628 -2.407516816568899 -0.696364090398171 + Velocity (bohr/fs) + 1 -0.000853885675574 0.056099669686117 -0.001594265866251 + 1 0.023192380428138 0.063315022570440 -0.004342673468228 + 1 0.036093633245827 0.040561881458711 0.048161913036015 + 1 0.007485417004039 -0.004992741585313 0.032229148409614 + 6 0.013861655019576 0.006366218397940 0.012970947265455 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3450000000E+03, Etot,Ep,Ek (eV) = -0.2193396148E+03 -0.2195737774E+03 0.2341625440E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3450000000E+03 0.36231E+03 0.30000E+03 0.43679E+03 0.10000E+03 0.15039E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.841692477342622 0.655106016575261 0.683558900318871 1 1 1 + 1 0.674997850423028 0.702838138971945 0.753021763813963 1 1 1 + 1 0.745377302964071 0.785414640596056 0.616492314325279 1 1 1 + 1 0.817290794344434 0.802520513186830 0.776158510273512 1 1 1 + 6 0.768163073346165 0.727490989865487 0.706007368867707 1 1 1 + Force (eV/Angstrom) + 1 -0.400306359533366 1.343251420633828 0.109592727469943 + 1 0.408559205689631 0.895711511939972 -0.214511914689640 + 1 0.036146190756496 0.006510015374363 0.292723321114895 + 1 0.373486312404023 0.690398055898760 0.607208404438820 + 6 -0.420838063331054 -2.937841351605130 -0.796521380638415 + Velocity (bohr/fs) + 1 0.002569014982133 0.036732956146501 -0.002538057847191 + 1 0.019658792702268 0.049335910509002 -0.002191171257956 + 1 0.036056095157335 0.039101091202779 0.045279417829748 + 1 -0.000333513475698 -0.018477117948391 0.020444446575339 + 6 0.014534142936995 0.010423431566805 0.014104071445750 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3460000000E+03, Etot,Ep,Ek (eV) = -0.2193387502E+03 -0.2195543325E+03 0.2155822866E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3460000000E+03 0.33356E+03 0.30000E+03 0.43576E+03 0.10000E+03 0.15072E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.842020009533396 0.656406963628724 0.683372141235313 1 1 1 + 1 0.675842613364605 0.705020197297714 0.753008476970795 1 1 1 + 1 0.747268009860330 0.787480665554224 0.618748301168979 1 1 1 + 1 0.817094395816353 0.801212323171501 0.776949775143450 1 1 1 + 6 0.768949090199234 0.728160573696910 0.706785716790090 1 1 1 + Force (eV/Angstrom) + 1 -0.508775878839950 1.523390959525475 0.149305601068666 + 1 0.655102713774997 1.035986222441067 -0.295261854638745 + 1 0.092012762401601 -0.107433596047785 0.501499825599209 + 1 0.136695704233526 0.408785106092467 0.336435560861470 + 6 -0.375035202700587 -2.861661533659802 -0.691875850792652 + Velocity (bohr/fs) + 1 0.010790926614043 0.010806500502472 -0.004879583276950 + 1 0.010038833210248 0.031865270998915 0.002419319087982 + 1 0.034897001355668 0.040013863146666 0.038096313537681 + 1 -0.004947696087482 -0.028418338273350 0.011909952150976 + 6 0.015138223598028 0.014825347909672 0.015233788979706 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3470000000E+03, Etot,Ep,Ek (eV) = -0.2193407840E+03 -0.2195705100E+03 0.2297260256E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3470000000E+03 0.35545E+03 0.30000E+03 0.43496E+03 0.10000E+03 0.15107E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.842834539831854 0.656249727333862 0.683042467465325 1 1 1 + 1 0.676060314774344 0.706210614016835 0.753277813519303 1 1 1 + 1 0.749070642531698 0.789649525493673 0.620524254512215 1 1 1 + 1 0.816767152741470 0.799512845790956 0.777419005325205 1 1 1 + 6 0.769765233933786 0.729060037116297 0.707619643659750 1 1 1 + Force (eV/Angstrom) + 1 -0.229871757645916 1.256900305168367 0.074247568083616 + 1 0.614216048055079 1.045462646591349 -0.221816240929462 + 1 0.122722260931932 -0.141896513173272 0.591768779074626 + 1 -0.196907339774809 -0.010107697849764 -0.098632227594277 + 6 -0.308932729567933 -2.151115007081675 -0.345921354530238 + Velocity (bohr/fs) + 1 0.017471395484686 -0.014338979328032 -0.006901440402982 + 1 -0.001441125644924 0.013040253915590 0.007095871141365 + 1 0.032954897207550 0.042268851791982 0.028208585587287 + 1 -0.004403130672235 -0.032024052126121 0.009759213846601 + 6 0.015657366303638 0.018630126252640 0.016021493817357 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3480000000E+03, Etot,Ep,Ek (eV) = -0.2193422971E+03 -0.2195951475E+03 0.2528503557E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3480000000E+03 0.39123E+03 0.30000E+03 0.43452E+03 0.10000E+03 0.15147E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.843869102399215 0.654889391411791 0.682641724238902 1 1 1 + 1 0.675690091194804 0.706400318336410 0.753759471630367 1 1 1 + 1 0.750755805976772 0.791954208172124 0.621733769296585 1 1 1 + 1 0.816628388534883 0.797823043455811 0.777982645855786 1 1 1 + 6 0.770606194484633 0.730132301345870 0.708481358671897 1 1 1 + Force (eV/Angstrom) + 1 0.266641560765861 0.690060822784713 -0.080438496789722 + 1 0.302173319137704 0.926525864554638 -0.020997093601384 + 1 0.121003879837501 -0.071928691910463 0.528253288653143 + 1 -0.550929057307186 -0.456157962714053 -0.597686116681100 + 6 -0.141397247845211 -1.086528010560201 0.173128531734342 + Velocity (bohr/fs) + 1 0.017138842433692 -0.031947663855231 -0.006845448473327 + 1 -0.009729124331340 -0.004794782996799 0.009291920844343 + 1 0.030750591912379 0.044202727371841 0.018078894259112 + 1 0.002360443086435 -0.027807057341348 0.016056848595856 + 6 0.015999174028623 0.021087549585929 0.016152646360195 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3490000000E+03, Etot,Ep,Ek (eV) = -0.2193413315E+03 -0.2196067008E+03 0.2653692812E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3490000000E+03 0.41060E+03 0.30000E+03 0.43428E+03 0.10000E+03 0.15188E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.844648436798489 0.652868532204595 0.682317976399546 1 1 1 + 1 0.675030628599160 0.705703156038433 0.754261228070138 1 1 1 + 1 0.752325145022627 0.794327740688600 0.622437642279422 1 1 1 + 1 0.817016971279156 0.796569873582789 0.779118388995627 1 1 1 + 6 0.771458513590884 0.731291847250247 0.709329166128915 1 1 1 + Force (eV/Angstrom) + 1 0.723466450566334 0.067326998333311 -0.238877604019493 + 1 -0.134486976235494 0.710542577218732 0.217602260927144 + 1 0.094242748120033 0.074554665698842 0.341221172800155 + 1 -0.792232388752665 -0.745754920685702 -0.963547235687738 + 6 0.110426092068226 -0.100838229419940 0.651657229344712 + Velocity (bohr/fs) + 1 0.008184118392678 -0.038797622498643 -0.003957493288769 + 1 -0.011245711318769 -0.019600739482909 0.007513786541530 + 1 0.028803860715320 0.044178977568441 0.010215202849780 + 1 0.014508249138233 -0.016936729994231 0.030176938196261 + 6 0.016022681635994 0.021988779736192 0.015526620648528 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3500000000E+03, Etot,Ep,Ek (eV) = -0.2193405196E+03 -0.2196169903E+03 0.2764706796E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3500000000E+03 0.42777E+03 0.30000E+03 0.43422E+03 0.10000E+03 0.15230E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.844735272187781 0.650783227880899 0.682222881186943 1 1 1 + 1 0.674499896365271 0.704325865407083 0.754554696551090 1 1 1 + 1 0.753804275310744 0.796629909796108 0.622814899806679 1 1 1 + 1 0.818163875497018 0.796030537148567 0.781176435452037 1 1 1 + 6 0.772301962079751 0.732459493571237 0.710124625433081 1 1 1 + Force (eV/Angstrom) + 1 0.993500816886262 -0.441007291157713 -0.346839861837429 + 1 -0.535632586651848 0.443493452658094 0.410470794076914 + 1 0.054741163220763 0.244156040048008 0.094006188916651 + 1 -0.784227861334242 -0.706934168177730 -0.978787340919185 + 6 0.273688775822357 0.465744534110607 0.827847419879766 + Velocity (bohr/fs) + 1 -0.007344458178280 -0.035417987283587 0.001339846206235 + 1 -0.005185023301442 -0.030038059515326 0.001833375090672 + 1 0.027456422054751 0.041296497691281 0.006278924307777 + 1 0.028766053680347 -0.003798335233986 0.047743779318405 + 6 0.015731132248408 0.021711809958263 0.014403652728068 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3510000000E+03, Etot,Ep,Ek (eV) = -0.2193410707E+03 -0.2196391139E+03 0.2980432667E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3510000000E+03 0.46115E+03 0.30000E+03 0.43449E+03 0.10000E+03 0.15277E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.843871132819956 0.649120053860940 0.682459779615174 1 1 1 + 1 0.674481869365577 0.702524064728780 0.754455264133457 1 1 1 + 1 0.755231007590210 0.798698373780343 0.623102175009662 1 1 1 + 1 0.820061439288865 0.796167875093927 0.784171372988938 1 1 1 + 6 0.773123424927663 0.733589726256709 0.710853583083735 1 1 1 + Force (eV/Angstrom) + 1 1.036829805101391 -0.760032442429633 -0.382231666978219 + 1 -0.792969674167003 0.167605621400770 0.508775257955158 + 1 0.018686056444597 0.381932672909868 -0.137179483379426 + 1 -0.518059865164576 -0.358279858102690 -0.612263005118934 + 6 0.260313565648983 0.568788605921379 0.626380700245975 + Velocity (bohr/fs) + 1 -0.025707152171087 -0.024555556868448 0.007933706948681 + 1 0.006831106726526 -0.035564955073471 -0.006480459993505 + 1 0.026792332398192 0.035634033005042 0.006669391745098 + 1 0.040544190084986 0.005835661805513 0.062133539446657 + 6 0.015325815847924 0.020926582598877 0.013299870101370 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3520000000E+03, Etot,Ep,Ek (eV) = -0.2193420607E+03 -0.2196656252E+03 0.3235644884E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3520000000E+03 0.50064E+03 0.30000E+03 0.43515E+03 0.10000E+03 0.15327E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.842014544371748 0.648184379662880 0.683062548569618 1 1 1 + 1 0.675222869565937 0.700561832662407 0.753868834202446 1 1 1 + 1 0.756639853655908 0.800401253434214 0.623520757830787 1 1 1 + 1 0.822454887780627 0.796648156995898 0.787752366070725 1 1 1 + 6 0.773923976576081 0.734674267692943 0.711532223065584 1 1 1 + Force (eV/Angstrom) + 1 0.861725001519210 -0.860442476376447 -0.338520324497648 + 1 -0.851146333472791 -0.080592410618100 0.496982877755690 + 1 -0.004097748668914 0.448696996709702 -0.295296010244161 + 1 -0.122105830550882 0.106504960155607 -0.049307156853389 + 6 0.123526866313616 0.382823540111203 0.188829047102691 + Velocity (bohr/fs) + 1 -0.042878040776617 -0.009899675341171 0.014452324222562 + 1 0.021700802730721 -0.036351919002218 -0.015576726718160 + 1 0.026660392984652 0.028121661236921 0.010580781871807 + 1 0.046333969664633 0.008112761582271 0.068116905065788 + 6 0.015034474761638 0.020204293612982 0.012681112738763 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3530000000E+03, Etot,Ep,Ek (eV) = -0.2193424731E+03 -0.2196824082E+03 0.3399351491E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3530000000E+03 0.52597E+03 0.30000E+03 0.43606E+03 0.10000E+03 0.15379E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.839333116416523 0.648072317344224 0.683989347739133 1 1 1 + 1 0.676778583417246 0.698676743308762 0.752806694374240 1 1 1 + 1 0.758052622069206 0.801674642230894 0.624221996737188 1 1 1 + 1 0.824965215454145 0.797026492802915 0.791380555753376 1 1 1 + 6 0.774714605211313 0.735728056604244 0.712195694257193 1 1 1 + Force (eV/Angstrom) + 1 0.496220706932813 -0.734763901267076 -0.218184295771748 + 1 -0.699190798452447 -0.275820660660806 0.381708053707505 + 1 -0.009414113475770 0.428271397841222 -0.350932231104701 + 1 0.253635037062934 0.497994388748197 0.482059478180558 + 6 -0.034561448470098 0.076527927797167 -0.296221800258838 + Velocity (bohr/fs) + 1 -0.055159558492553 0.004527672722646 0.019487266057001 + 1 0.035722344853431 -0.033128451803302 -0.023523773624696 + 1 0.026782596820396 0.020190193279877 0.016425392260327 + 1 0.045144394654464 0.002645555186150 0.064203011256991 + 6 0.014966948572842 0.019855638431028 0.012762625572635 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3540000000E+03, Etot,Ep,Ek (eV) = -0.2193423840E+03 -0.2196807051E+03 0.3383211130E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3540000000E+03 0.52347E+03 0.30000E+03 0.43693E+03 0.10000E+03 0.15432E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.836176708110772 0.648663567907319 0.685124991988743 1 1 1 + 1 0.679003559727563 0.697055668318589 0.751379185220216 1 1 1 + 1 0.759474401631891 0.802538091466761 0.625259146482883 1 1 1 + 1 0.827232764748755 0.796928150498714 0.794547320153443 1 1 1 + 6 0.775508010195684 0.736775697965144 0.712882961185855 1 1 1 + Force (eV/Angstrom) + 1 -0.017047076642316 -0.395627721691949 -0.029065535200641 + 1 -0.352857433067763 -0.400317407369128 0.181761822570255 + 1 0.002613603749809 0.320712468824664 -0.295884022683337 + 1 0.526300212655965 0.728053227226866 0.854021605635889 + 6 -0.157723356079846 -0.266285620063853 -0.716971811590237 + Velocity (bohr/fs) + 1 -0.059493295395872 0.014751148268766 0.021723440272545 + 1 0.045237267956037 -0.027013331287627 -0.028619901713492 + 1 0.026844101916039 0.013416241589353 0.022275320744514 + 1 0.038090512804043 -0.008443051245211 0.052119241339912 + 6 0.015112895844596 0.019999667583750 0.013531655885529 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3550000000E+03, Etot,Ep,Ek (eV) = -0.2193423010E+03 -0.2196586315E+03 0.3163305434E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3550000000E+03 0.48945E+03 0.30000E+03 0.43746E+03 0.10000E+03 0.15480E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.833036617194292 0.649633511643233 0.686288457645049 1 1 1 + 1 0.681566289672307 0.695817775448423 0.749777694422560 1 1 1 + 1 0.760893679464180 0.803094556091280 0.626579515156860 1 1 1 + 1 0.828996541717872 0.796132918741418 0.796896618704274 1 1 1 + 6 0.776314085224951 0.737844730265504 0.713627823040643 1 1 1 + Force (eV/Angstrom) + 1 -0.576046985750229 0.075128544695706 0.196115245617192 + 1 0.128057417999109 -0.445460767761098 -0.065699450191035 + 1 0.027802551589333 0.141397275538280 -0.142853374863021 + 1 0.649225198024592 0.775170029556338 0.995965099001580 + 6 -0.225817000040783 -0.552268384032230 -0.990449770424398 + Velocity (bohr/fs) + 1 -0.054129240567205 0.017649803418028 0.020212611109676 + 1 0.047270401792261 -0.019363953571742 -0.029669591751655 + 1 0.026569012456775 0.009236833696405 0.026243344714156 + 1 0.027458838748926 -0.022038486573944 0.035387611830842 + 6 0.015404009168471 0.020620963291233 0.014827616438481 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3560000000E+03, Etot,Ep,Ek (eV) = -0.2193408427E+03 -0.2196239323E+03 0.2830896569E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3560000000E+03 0.43802E+03 0.30000E+03 0.43746E+03 0.10000E+03 0.15524E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.830447916002965 0.650531542655644 0.687264202622218 1 1 1 + 1 0.684006443601099 0.695006275730861 0.748239090859244 1 1 1 + 1 0.762286344812317 0.803515675844938 0.628036622473781 1 1 1 + 1 0.830138883088233 0.794595697528197 0.798292583697626 1 1 1 + 6 0.777138300316665 0.738958126732301 0.714452248527415 1 1 1 + Force (eV/Angstrom) + 1 -1.040576939319118 0.496986222375339 0.398350067722520 + 1 0.623358403732685 -0.438335885152112 -0.304798076269357 + 1 0.055655291097406 -0.073298147656357 0.063076407767612 + 1 0.619712589460419 0.647450270267502 0.901902819084446 + 6 -0.256750045592094 -0.634076225660949 -1.065771531092288 + Velocity (bohr/fs) + 1 -0.039508188155339 0.012475489302523 0.014836154428198 + 1 0.040474455040344 -0.011370729555141 -0.026318742077318 + 1 0.025814203949254 0.008620932309246 0.026964862686934 + 1 0.015982325497757 -0.034904933521410 0.018222935575079 + 6 0.015770285348814 0.021521418007610 0.016388321611108 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3570000000E+03, Etot,Ep,Ek (eV) = -0.2193402321E+03 -0.2195972139E+03 0.2569817880E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3570000000E+03 0.39762E+03 0.30000E+03 0.43706E+03 0.10000E+03 0.15564E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.828855250632959 0.650953860569404 0.687858648608525 1 1 1 + 1 0.685849921516634 0.694614349258569 0.746992238718397 1 1 1 + 1 0.763625737152487 0.804006956273837 0.629433353321414 1 1 1 + 1 0.830688038203256 0.792438739669521 0.798825251147842 1 1 1 + 6 0.777983140347422 0.740122459055690 0.715362288304189 1 1 1 + Force (eV/Angstrom) + 1 -1.257605536991533 0.641786604975811 0.500616454811654 + 1 0.969254726640433 -0.429304653840040 -0.470587482168071 + 1 0.072935045330081 -0.270897518628642 0.252714431113935 + 1 0.423199033852203 0.355228588032443 0.552126127380533 + 6 -0.210265746846128 -0.293059491864068 -0.840764972747290 + Velocity (bohr/fs) + 1 -0.018722991352855 0.002176212559359 0.006705731242780 + 1 0.026070560795111 -0.003523624487263 -0.019306008494997 + 1 0.024651208635743 0.011733902987615 0.024108790637725 + 1 0.006550035607117 -0.043973350679003 0.005072422889376 + 6 0.016124757876853 0.022225128989012 0.017835413605122 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3580000000E+03, Etot,Ep,Ek (eV) = -0.2193413407E+03 -0.2195863726E+03 0.2450318788E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3580000000E+03 0.37913E+03 0.30000E+03 0.43648E+03 0.10000E+03 0.15602E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.828466359935064 0.650761863074041 0.687973906653130 1 1 1 + 1 0.686765632929531 0.694633351375338 0.746195830914334 1 1 1 + 1 0.764895316377419 0.804757538655590 0.630588186990240 1 1 1 + 1 0.830832109002706 0.789941758516971 0.798829425816814 1 1 1 + 6 0.778844871195866 0.741310333085338 0.716339867411955 1 1 1 + Force (eV/Angstrom) + 1 -1.177409282119528 0.414591505602889 0.463259569203636 + 1 1.036237448818607 -0.470481864063206 -0.521609864178334 + 1 0.066960942279285 -0.395355445970475 0.346712481570428 + 1 0.070065181202333 -0.067129963308088 -0.034721126576074 + 6 0.000503362768963 0.525192533655874 -0.257178451505834 + Velocity (bohr/fs) + 1 0.003299743026984 -0.007377870788045 -0.002011745745608 + 1 0.007932510408583 0.004614214891298 -0.010332388113112 + 1 0.023385962875534 0.017759620759017 0.018687460313750 + 1 0.002088860791273 -0.046578969107977 0.000392914243233 + 6 0.016283970913704 0.022048936261704 0.018668770394208 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3590000000E+03, Etot,Ep,Ek (eV) = -0.2193416424E+03 -0.2195773835E+03 0.2357410725E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3590000000E+03 0.36475E+03 0.30000E+03 0.43577E+03 0.10000E+03 0.15638E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.829204480395148 0.650173020352543 0.687645734608078 1 1 1 + 1 0.686689462262959 0.695102696731690 0.745898705854145 1 1 1 + 1 0.766100800873148 0.805886553588999 0.631411148946082 1 1 1 + 1 0.830909113708657 0.787509033879833 0.798866835400495 1 1 1 + 6 0.779706561608771 0.742456017973531 0.717338105872958 1 1 1 + Force (eV/Angstrom) + 1 -0.888838587391489 -0.056996787226672 0.317449415695417 + 1 0.816816995692009 -0.570385011920259 -0.466322024410291 + 1 0.031792696104465 -0.412350840672383 0.293035230234506 + 1 -0.353195633300049 -0.516083046340988 -0.721148136087505 + 6 0.388619940049815 1.564300360270942 0.578403680316891 + Velocity (bohr/fs) + 1 0.021987279396787 -0.010612025026707 -0.009072625403277 + 1 -0.008826864319877 0.014028011700520 -0.001397345337602 + 1 0.022492816299957 0.025064669117678 0.012901461059613 + 1 0.004649546127746 -0.041304280388400 0.007229138756890 + 6 0.015988620043128 0.020462977413153 0.018424955258253 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3600000000E+03, Etot,Ep,Ek (eV) = -0.2193402540E+03 -0.2195673872E+03 0.2271332105E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3600000000E+03 0.35144E+03 0.30000E+03 0.43492E+03 0.10000E+03 0.15674E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.830793393371347 0.649638734713403 0.687013701332258 1 1 1 + 1 0.685831437841580 0.696118012195923 0.746047942252714 1 1 1 + 1 0.767275853535363 0.807410268993602 0.631953618825659 1 1 1 + 1 0.831324195772858 0.785570301740038 0.799594524913398 1 1 1 + 6 0.780537033867243 0.743476041347237 0.718289880698012 1 1 1 + Force (eV/Angstrom) + 1 -0.523285066883004 -0.553572333799892 0.128357289769350 + 1 0.419153333492260 -0.686576044614727 -0.348798391332564 + 1 -0.026411307351346 -0.330190705107585 0.100959920906060 + 1 -0.646922950594193 -0.812720940723529 -1.191046057291452 + 6 0.770276158077943 2.386885488325003 1.313283354344125 + Velocity (bohr/fs) + 1 0.034758792697444 -0.005089922463977 -0.013104585530233 + 1 -0.020005213645456 0.025396205132697 0.005974757806330 + 1 0.022444146002686 0.031780355240145 0.009338094425286 + 1 0.013694807679576 -0.029286325910129 0.024523384554880 + 6 0.015108999190280 0.017463963548563 0.016989134251142 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3610000000E+03, Etot,Ep,Ek (eV) = -0.2193400364E+03 -0.2195760039E+03 0.2359675517E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3610000000E+03 0.36511E+03 0.30000E+03 0.43423E+03 0.10000E+03 0.15710E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.832883192588326 0.649634326158141 0.686258805004503 1 1 1 + 1 0.684572201631807 0.697790515330435 0.746531046988222 1 1 1 + 1 0.768476186988662 0.809250041537016 0.632399450298271 1 1 1 + 1 0.832358509734365 0.784409502628654 0.801462278647483 1 1 1 + 6 0.781305629218276 0.744304324277106 0.719136158407901 1 1 1 + Force (eV/Angstrom) + 1 -0.185999370971052 -0.905542523332717 -0.043606939028567 + 1 -0.000866707553095 -0.754887910056339 -0.219887180281597 + 1 -0.090465345525892 -0.199339992212613 -0.153765672088711 + 1 -0.618152813951869 -0.821335338456149 -1.135773537258156 + 6 0.890298918784048 2.683718381088823 1.560018267444453 + Velocity (bohr/fs) + 1 0.041173695248351 0.008106588159329 -0.013871083724952 + 1 -0.023788276970328 0.038433077657120 0.011118057629810 + 1 0.023501200547619 0.036569530978020 0.009815679622261 + 1 0.025136392065145 -0.014507611991986 0.045567580868755 + 6 0.013848595891237 0.013615293329312 0.014808251920852 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3620000000E+03, Etot,Ep,Ek (eV) = -0.2193416672E+03 -0.2196061588E+03 0.2644915567E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3620000000E+03 0.40924E+03 0.30000E+03 0.43398E+03 0.10000E+03 0.15751E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.835151029612247 0.650496699055444 0.685545649053350 1 1 1 + 1 0.683313795030819 0.700185593962335 0.747224626797637 1 1 1 + 1 0.769763113486000 0.811280621473293 0.632992465618327 1 1 1 + 1 0.833984516940727 0.784034882210558 0.804417189981619 1 1 1 + 6 0.782002706136327 0.744917021936529 0.719857118587287 1 1 1 + Force (eV/Angstrom) + 1 0.073207731804885 -1.049228767859076 -0.167307872446775 + 1 -0.339607773027841 -0.740402188681952 -0.109145880736453 + 1 -0.145136866770855 -0.069425579086433 -0.394708013488687 + 1 -0.275338122841343 -0.583821517714251 -0.562398118676131 + 6 0.683894248577656 2.441872441257934 1.240654922835087 + Velocity (bohr/fs) + 1 0.042193804156982 0.025785909279423 -0.011963530295116 + 1 -0.020708961398981 0.051956764004678 0.014093894839553 + 1 0.025632031497801 0.039000297616773 0.014776179327233 + 1 0.033217293017925 -0.001799107730503 0.060926166375706 + 6 0.012653757856438 0.009724887124831 0.012682495742914 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3630000000E+03, Etot,Ep,Ek (eV) = -0.2193423624E+03 -0.2196357131E+03 0.2933507064E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3630000000E+03 0.45389E+03 0.30000E+03 0.43417E+03 0.10000E+03 0.15796E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.837348792506595 0.652363389267556 0.684992639486236 1 1 1 + 1 0.682380459546010 0.703289382420722 0.748022680579956 1 1 1 + 1 0.771188964375025 0.813377655278644 0.633963293770420 1 1 1 + 1 0.835874076627412 0.784219093266549 0.807910426403386 1 1 1 + 6 0.782644845275669 0.745333562005666 0.720478415952215 1 1 1 + Force (eV/Angstrom) + 1 0.227366408901416 -0.966261920916529 -0.224554438760336 + 1 -0.536062179649359 -0.630834444387528 -0.031988409096374 + 1 -0.179569526916687 0.019359312489489 -0.559000200299592 + 1 0.172366977796616 -0.269283389377012 0.195529143487017 + 6 0.315058664764301 1.842682091059645 0.626254187068091 + Velocity (bohr/fs) + 1 0.039475354802887 0.044014388110671 -0.008419453468375 + 1 -0.012789236795722 0.064358487355593 0.015370340039180 + 1 0.028568737510221 0.039453106397238 0.023401696717635 + 1 0.034148583521092 0.005916534334405 0.064244198746344 + 6 0.011895536463676 0.006472841045910 0.011265481580819 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3640000000E+03, Etot,Ep,Ek (eV) = -0.2193419552E+03 -0.2196522886E+03 0.3103334233E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3640000000E+03 0.48017E+03 0.30000E+03 0.43463E+03 0.10000E+03 0.15844E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.839328921241207 0.655154981281394 0.684654572472998 1 1 1 + 1 0.681960240499988 0.706997002926689 0.748851353531434 1 1 1 + 1 0.772786698451605 0.815456158432405 0.635469194537123 1 1 1 + 1 0.837598647375931 0.784661061237740 0.811216503160483 1 1 1 + 6 0.783261675497381 0.745602077930486 0.721049405811245 1 1 1 + Force (eV/Angstrom) + 1 0.266096603696722 -0.671053720785789 -0.207241921091840 + 1 -0.576577166255628 -0.437882019930170 0.009724315215474 + 1 -0.191324557632846 0.050837386879999 -0.622969078373062 + 1 0.537167560953330 -0.007520813033885 0.831375880297805 + 6 -0.033807121456652 1.061063709476992 -0.004707655165758 + Velocity (bohr/fs) + 1 0.035012382024475 0.058822580319673 -0.004514205555889 + 1 -0.002726316199465 0.074024161106860 0.015571700713414 + 1 0.031923173730888 0.038818234176986 0.034091650333128 + 1 0.027731419010399 0.008420003872691 0.054956675567988 + 6 0.011682062000530 0.004268851092324 0.010793717726095 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3650000000E+03, Etot,Ep,Ek (eV) = -0.2193417846E+03 -0.2196593677E+03 0.3175830552E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3650000000E+03 0.49139E+03 0.30000E+03 0.43520E+03 0.10000E+03 0.15894E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.841054343438320 0.658588903063151 0.684514876545345 1 1 1 + 1 0.682091918665643 0.711123762240065 0.749670718409739 1 1 1 + 1 0.774567567581154 0.817486000255627 0.637571398656505 1 1 1 + 1 0.838809043619381 0.785110228099186 0.813726790460338 1 1 1 + 6 0.783881221472532 0.745785357748426 0.721620773840026 1 1 1 + Force (eV/Angstrom) + 1 0.186258387127021 -0.194383368546356 -0.111442801060107 + 1 -0.462475105276773 -0.181584204552580 0.017796714093872 + 1 -0.182663716282083 0.018708637442199 -0.581052068397187 + 1 0.737631341626134 0.153675317823146 1.205806011186854 + 6 -0.271220571358277 0.203838117638436 -0.523452673919077 + Velocity (bohr/fs) + 1 0.030921197966736 0.066649756972249 -0.001631960679274 + 1 0.006671068984038 0.079626730755305 0.015322795321306 + 1 0.035305594385153 0.038189246784876 0.044981045212750 + 1 0.016201896726232 0.007098154899893 0.036532017398572 + 6 0.011913582945100 0.003308770179347 0.011194599944839 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3660000000E+03, Etot,Ep,Ek (eV) = -0.2193419159E+03 -0.2196613955E+03 0.3194796011E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3660000000E+03 0.49432E+03 0.30000E+03 0.43579E+03 0.10000E+03 0.15943E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.842601479899329 0.662208887778676 0.684481853192962 1 1 1 + 1 0.682666276035420 0.715424333181862 0.750473048348993 1 1 1 + 1 0.776523281643161 0.819497934250647 0.640229783344864 1 1 1 + 1 0.839313382279362 0.785412297599906 0.815082885373908 1 1 1 + 6 0.784522554815776 0.745952263085337 0.722234191245921 1 1 1 + Force (eV/Angstrom) + 1 0.023530418175074 0.371074453205978 0.043877440202185 + 1 -0.229480413728303 0.101004805444532 0.004448416836362 + 1 -0.157907485251330 -0.065396810046493 -0.448371423028772 + 1 0.753348918517631 0.207700950879489 1.275064423954438 + 6 -0.381771102539977 -0.615486398325368 -0.872294981585077 + Velocity (bohr/fs) + 1 0.029023828349611 0.065051729397959 -0.001020886781993 + 1 0.012929245516728 0.080355506074911 0.015121606151583 + 1 0.038385784719080 0.038611503444620 0.054291345888585 + 1 0.002717189373726 0.003829799605151 0.014094556158046 + 6 0.012409214170388 0.003621217871868 0.012253994954520 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3670000000E+03, Etot,Ep,Ek (eV) = -0.2193418854E+03 -0.2196599757E+03 0.3180903237E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3670000000E+03 0.49217E+03 0.30000E+03 0.43636E+03 0.10000E+03 0.15992E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.844126093144123 0.665473681605565 0.684406830541404 1 1 1 + 1 0.683460291081365 0.719628222753405 0.751271120282568 1 1 1 + 1 0.778630144078559 0.821572465794147 0.643317347252673 1 1 1 + 1 0.839096618558111 0.785515556633682 0.815218494043008 1 1 1 + 6 0.785194556140790 0.746168610942959 0.722917680813946 1 1 1 + Force (eV/Angstrom) + 1 -0.129792742241236 0.865650813289129 0.200066787473822 + 1 0.052533835394923 0.370498565167716 -0.011098887099943 + 1 -0.123763520947816 -0.173346873875578 -0.259565982658731 + 1 0.602405105967730 0.167790939442152 1.063671762902057 + 6 -0.393940639233817 -1.236811531598916 -0.992594297152409 + Velocity (bohr/fs) + 1 0.029984884898066 0.053866552276614 -0.003227164496378 + 1 0.014529583824106 0.076091140450236 0.015181754261962 + 1 0.040933270550928 0.040770746458097 0.060694065625913 + 1 -0.009544506338063 0.000433779959835 -0.007057416069564 + 6 0.012997991908933 0.005027141912411 0.013669476032143 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3680000000E+03, Etot,Ep,Ek (eV) = -0.2193422985E+03 -0.2196559648E+03 0.3136663464E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3680000000E+03 0.48533E+03 0.30000E+03 0.43685E+03 0.10000E+03 0.16041E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.845774943449853 0.667909878155106 0.684140304811649 1 1 1 + 1 0.684204020963467 0.723477472673893 0.752079816023677 1 1 1 + 1 0.780855472429909 0.823812924228172 0.646653366615293 1 1 1 + 1 0.838303235231122 0.785458206893744 0.814335960623862 1 1 1 + 6 0.785898203036312 0.746484312872307 0.723680906285523 1 1 1 + Force (eV/Angstrom) + 1 -0.151452425564697 1.114504545163936 0.275697572532483 + 1 0.293648906728497 0.590675300431105 -0.004901574575169 + 1 -0.083841981204848 -0.265219510063084 -0.053161702109033 + 1 0.285815585263892 0.034726882221863 0.561852285463355 + 6 -0.336214244216883 -1.482082352146877 -0.783087955388122 + Velocity (bohr/fs) + 1 0.032528519366979 0.035957652853183 -0.007530067314702 + 1 0.011398641656185 0.067398102293428 0.015326465462346 + 1 0.042810893961602 0.044737223748340 0.063522433930208 + 1 -0.017577742193610 -0.001397829506640 -0.021758962879147 + 6 0.013552191256338 0.007090826276081 0.015017247536328 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3690000000E+03, Etot,Ep,Ek (eV) = -0.2193428143E+03 -0.2196430046E+03 0.3001903193E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3690000000E+03 0.46448E+03 0.30000E+03 0.43712E+03 0.10000E+03 0.16087E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.847568763373291 0.669279275693383 0.683609882537854 1 1 1 + 1 0.684666671360774 0.726761330708622 0.752893203531126 1 1 1 + 1 0.783161053969136 0.826307249649400 0.650040272133104 1 1 1 + 1 0.837236270441333 0.785367616729818 0.812915624586316 1 1 1 + 6 0.786628858294289 0.746919071676983 0.724507037846589 1 1 1 + Force (eV/Angstrom) + 1 0.022521244798510 1.033206522888064 0.215577798200926 + 1 0.400620930420900 0.732636296525625 0.041752892543344 + 1 -0.041581418343293 -0.297051681948916 0.126007325594389 + 1 -0.162808918031158 -0.171803610544380 -0.182994885909878 + 6 -0.213538803117236 -1.304765514959932 -0.206139540925432 + Velocity (bohr/fs) + 1 0.033694597341128 0.016533347914614 -0.011973254646501 + 1 0.005119533992661 0.055429822029665 0.014993175175654 + 1 0.043945246899246 0.049822510710016 0.062863604339455 + 1 -0.018690237747294 -0.000158081660421 -0.025185420826228 + 6 0.013969462696921 0.009206088810474 0.015768087180515 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3700000000E+03, Etot,Ep,Ek (eV) = -0.2193422152E+03 -0.2196138224E+03 0.2716072043E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3700000000E+03 0.42025E+03 0.30000E+03 0.43695E+03 0.10000E+03 0.16129E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.849341026056978 0.669659692341604 0.682873110112353 1 1 1 + 1 0.684745849107100 0.729343912395811 0.753666625347385 1 1 1 + 1 0.785506437065179 0.829085911677393 0.653306563974696 1 1 1 + 1 0.836325145655547 0.785441476251320 0.811670450475387 1 1 1 + 6 0.787376667297215 0.747458643351889 0.725349728763880 1 1 1 + Force (eV/Angstrom) + 1 0.333459188720114 0.698186651303478 0.039534516832088 + 1 0.330305036752920 0.788590918206618 0.128297297084040 + 1 0.002010427785764 -0.236076577443570 0.241322790841405 + 1 -0.632113027944416 -0.379458827975106 -0.988612286092883 + 6 -0.030180676206069 -0.878400550051449 0.571975517779146 + Velocity (bohr/fs) + 1 0.030475042999909 0.000874300715794 -0.014280538654345 + 1 -0.001491098640890 0.041671555501472 0.013455209111541 + 1 0.044303134419008 0.054644223479416 0.059541401320200 + 1 -0.011500813382593 0.004827640053392 -0.014589184062482 + 6 0.014154449717418 0.010863147108554 0.015490411766401 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3710000000E+03, Etot,Ep,Ek (eV) = -0.2193400629E+03 -0.2195815359E+03 0.2414730014E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3710000000E+03 0.37362E+03 0.30000E+03 0.43632E+03 0.10000E+03 0.16167E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.850794103023239 0.669371807696197 0.682098495415459 1 1 1 + 1 0.684508860276850 0.731171658209532 0.754317241536452 1 1 1 + 1 0.787849895788294 0.832090545201413 0.656341862667106 1 1 1 + 1 0.836019076772085 0.785878552149333 0.811371571840689 1 1 1 + 6 0.788126900738296 0.748068777654183 0.726146472424724 1 1 1 + Force (eV/Angstrom) + 1 0.648363220871397 0.274798331800019 -0.174448790144890 + 1 0.117756154507037 0.769947570711922 0.231610932050167 + 1 0.046663909190753 -0.085701541247534 0.286901904615173 + 1 -0.924471769722304 -0.451452415284487 -1.511580090150210 + 6 0.111031220547536 -0.514098577827172 1.159878551568779 + Velocity (bohr/fs) + 1 0.021595255507487 -0.007925559420697 -0.013060348460061 + 1 -0.005543448763603 0.027575838755593 0.010200131044200 + 1 0.043862914513184 0.057554445619159 0.054764037310088 + 1 0.002577233810246 0.012342558426746 0.008023028466310 + 6 0.014093082848652 0.011920076433309 0.014175906561017 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3720000000E+03, Etot,Ep,Ek (eV) = -0.2193402375E+03 -0.2195743175E+03 0.2340800175E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3720000000E+03 0.36218E+03 0.30000E+03 0.43558E+03 0.10000E+03 0.16203E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.851626569471610 0.668820887256155 0.681490862358658 1 1 1 + 1 0.684159155756257 0.732262413482726 0.754746160726272 1 1 1 + 1 0.790148688015968 0.835177211876274 0.659102540076452 1 1 1 + 1 0.836597908335337 0.786747756379480 0.812519571240373 1 1 1 + 6 0.788868214951533 0.748720209911479 0.726850042102416 1 1 1 + Force (eV/Angstrom) + 1 0.859712802111001 -0.092476740096449 -0.351224568248636 + 1 -0.153037903263379 0.695233632927759 0.319261251323668 + 1 0.094141196819713 0.128648529257669 0.279509406349479 + 1 -0.873080868300227 -0.274960543728494 -1.448887963665712 + 6 0.079839282526394 -0.446727975313681 1.212664388077232 + Velocity (bohr/fs) + 1 0.007955930843800 -0.009574510365177 -0.008306059224694 + 1 -0.005224353957601 0.014324462947594 0.005217938871705 + 1 0.042589446514280 0.057166024940181 0.049641306329887 + 1 0.018834639707841 0.018912374561276 0.034798061241259 + 6 0.013948209054557 0.012649359302997 0.012375108156947 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3730000000E+03, Etot,Ep,Ek (eV) = -0.2193426963E+03 -0.2195917187E+03 0.2490224078E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3730000000E+03 0.38530E+03 0.30000E+03 0.43508E+03 0.10000E+03 0.16241E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.851636122481680 0.668358485158481 0.681219419965023 1 1 1 + 1 0.683955938465883 0.732687694078923 0.754869484403967 1 1 1 + 1 0.792357368690375 0.838140736726000 0.661595672270639 1 1 1 + 1 0.838012449192999 0.787880151672829 0.815054440037563 1 1 1 + 6 0.789603115610562 0.749407528188728 0.727456197467970 1 1 1 + Force (eV/Angstrom) + 1 0.916134662434773 -0.331037358361422 -0.444637252479541 + 1 -0.395159719536800 0.579767073475463 0.368016809935314 + 1 0.132805754011885 0.342029082653516 0.234941465300961 + 1 -0.524566579924470 0.099779206502792 -0.870292335181036 + 6 -0.131876584051567 -0.692543536753663 0.709756060401680 + Velocity (bohr/fs) + 1 -0.008105169361364 -0.005744168790558 -0.001108134455041 + 1 -0.000266351016578 0.002793115511493 -0.000997933848824 + 1 0.040536895385124 0.052909127633313 0.044988515386310 + 1 0.031475227464160 0.020496747694345 0.055773166320538 + 6 0.013987706206736 0.013514084778119 0.010915959992451 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3740000000E+03, Etot,Ep,Ek (eV) = -0.2193432162E+03 -0.2196075437E+03 0.2643274697E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3740000000E+03 0.40899E+03 0.30000E+03 0.43482E+03 0.10000E+03 0.16282E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.850768755288679 0.668212950612514 0.681373582458665 1 1 1 + 1 0.684130966378655 0.732558024097816 0.754640543956162 1 1 1 + 1 0.794438928261792 0.840776872792270 0.663863919493314 1 1 1 + 1 0.839929102950275 0.788917038734020 0.818422348957120 1 1 1 + 6 0.790348610022363 0.750150479049008 0.728005337554534 1 1 1 + Force (eV/Angstrom) + 1 0.810936331459250 -0.406450992529991 -0.437501946971047 + 1 -0.535149469272741 0.446455589848259 0.363567708304149 + 1 0.166821168053405 0.516715169814321 0.196863707495785 + 1 -0.077183502437654 0.501490945490619 -0.111892650217427 + 6 -0.363522891806194 -1.052334193297508 -0.006971756779732 + Velocity (bohr/fs) + 1 -0.023725125944435 0.000925815281997 0.006870099239091 + 1 0.008147541168175 -0.006488236269848 -0.007614522542716 + 1 0.037827012855497 0.045142482262664 0.041083187767888 + 1 0.036917568973911 0.015058746765583 0.064656233017106 + 6 0.014363722408843 0.014838475152290 0.010382535357129 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3750000000E+03, Etot,Ep,Ek (eV) = -0.2193427536E+03 -0.2196122315E+03 0.2694779047E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3750000000E+03 0.41695E+03 0.30000E+03 0.43464E+03 0.10000E+03 0.16324E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.849125163287666 0.668456469228186 0.681946519955496 1 1 1 + 1 0.684818237087721 0.732001008724634 0.754063598044019 1 1 1 + 1 0.796360807320545 0.842918411295296 0.665943729612327 1 1 1 + 1 0.841919636427866 0.789473900794749 0.821897361045648 1 1 1 + 6 0.791123306522392 0.750977964767065 0.728555037687964 1 1 1 + Force (eV/Angstrom) + 1 0.561480173091326 -0.325433202897695 -0.330707808200325 + 1 -0.541995315672738 0.306068640696425 0.306853168870072 + 1 0.190629715516370 0.610705986052855 0.182985411889782 + 1 0.307202490916339 0.800225123598873 0.538599803311163 + 6 -0.508812387150638 -1.391012229716506 -0.688004141264526 + Velocity (bohr/fs) + 1 -0.036137520276088 0.007545114313035 0.013817933500041 + 1 0.017889442244630 -0.013294207680621 -0.013677935703420 + 1 0.034594159486018 0.034945872182509 0.037647760519154 + 1 0.034837233755486 0.003285780538630 0.060797012852692 + 6 0.015025838972430 0.016693014543602 0.010910033286524 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3760000000E+03, Etot,Ep,Ek (eV) = -0.2193423893E+03 -0.2196145695E+03 0.2721801897E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3760000000E+03 0.42114E+03 0.30000E+03 0.43450E+03 0.10000E+03 0.16366E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.846944124852633 0.669011491121785 0.682836009560020 1 1 1 + 1 0.686024303408145 0.731151025750116 0.753192933583510 1 1 1 + 1 0.798100216426249 0.844475384625464 0.667848386873214 1 1 1 + 1 0.843616116987512 0.789264790770081 0.824856827692811 1 1 1 + 6 0.791938876333445 0.751917191623779 0.729160005751110 1 1 1 + Force (eV/Angstrom) + 1 0.220875828902434 -0.108222103370120 -0.145547322178514 + 1 -0.426292203405022 0.158781119932291 0.208997174028181 + 1 0.201334515505782 0.605878204926550 0.206162929673166 + 1 0.550032786287143 0.945135806258786 0.941856899385862 + 6 -0.546505320113970 -1.601539090599978 -1.210534508851828 + Velocity (bohr/fs) + 1 -0.043213295867741 0.011467174888350 0.018125274938397 + 1 0.026646817628385 -0.017498396798696 -0.018343383729540 + 1 0.031049160877200 0.023942854755933 0.034128229346969 + 1 0.027084235842409 -0.012499593683131 0.047407482543283 + 6 0.015826842153983 0.018964409320771 0.012351054780409 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3770000000E+03, Etot,Ep,Ek (eV) = -0.2193422071E+03 -0.2196244302E+03 0.2822231218E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3770000000E+03 0.43668E+03 0.30000E+03 0.43452E+03 0.10000E+03 0.16410E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.844551665013436 0.669670102752522 0.683864816442401 1 1 1 + 1 0.687638414812886 0.730149058162808 0.752122217916769 1 1 1 + 1 0.799646908989874 0.845452413914340 0.669555705854514 1 1 1 + 1 0.844786108503109 0.788151000770799 0.826914752921076 1 1 1 + 6 0.792798347359344 0.752985071412339 0.729862217031470 1 1 1 + Force (eV/Angstrom) + 1 -0.153361499346173 0.165344236288126 0.080604145529411 + 1 -0.190394846137194 0.026584987701205 0.083972157231541 + 1 0.197993745315565 0.487500404207282 0.278629318509773 + 1 0.647543862394825 0.946543039569132 1.085932873860988 + 6 -0.503667023413181 -1.622204170922339 -1.524690280314709 + Velocity (bohr/fs) + 1 -0.043823908228283 0.010950551518919 0.018712633305952 + 1 0.032224251893246 -0.019174882920833 -0.020993053749260 + 1 0.027437560590660 0.014054131904406 0.029743676601193 + 1 0.016253126221873 -0.029608294799306 0.029067768466853 + 6 0.016623939921370 0.021411282514706 0.014427134565012 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3780000000E+03, Etot,Ep,Ek (eV) = -0.2193425622E+03 -0.2196446339E+03 0.3020716571E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3780000000E+03 0.46739E+03 0.30000E+03 0.43485E+03 0.10000E+03 0.16456E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.842306002149253 0.670170447583401 0.684816469379447 1 1 1 + 1 0.689434771354705 0.729121643538322 0.750971124458214 1 1 1 + 1 0.801004082782440 0.845962809889377 0.670996322036992 1 1 1 + 1 0.845336273787264 0.786131183799162 0.827933227820350 1 1 1 + 6 0.793698278365032 0.754183264175379 0.730686907916524 1 1 1 + Force (eV/Angstrom) + 1 -0.461503505098604 0.371808610169661 0.274126104127282 + 1 0.095631218363536 -0.092536807109996 -0.044142340519198 + 1 0.178650440722316 0.278800461430977 0.382184925116933 + 1 0.594574524627828 0.817350370503760 0.959439922141628 + 6 -0.405000263679073 -1.373029397840650 -1.564505731332346 + Velocity (bohr/fs) + 1 -0.038262952883753 0.006092439623226 0.015504385863937 + 1 0.033081312058527 -0.018578402197468 -0.021353282141699 + 1 0.024031119365037 0.007123562001282 0.023767147650491 + 1 0.005019172698872 -0.045561280275823 0.010569030208431 + 6 0.017313633065836 0.023684713161761 0.016771884223563 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3790000000E+03, Etot,Ep,Ek (eV) = -0.2193436716E+03 -0.2196684444E+03 0.3247727648E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3790000000E+03 0.50251E+03 0.30000E+03 0.43553E+03 0.10000E+03 0.16507E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.840502088477632 0.670314898793721 0.685505729975327 1 1 1 + 1 0.691139590100973 0.728182804752095 0.749862283860291 1 1 1 + 1 0.802190253132848 0.846206339248315 0.672071112434368 1 1 1 + 1 0.845317314864841 0.783329002528616 0.828033330906113 1 1 1 + 6 0.794630743369813 0.755491753501631 0.731637276813691 1 1 1 + Force (eV/Angstrom) + 1 -0.625900582326837 0.385240810672794 0.363054906613621 + 1 0.340040612690138 -0.201660651179905 -0.149566359624806 + 1 0.145159074452148 0.036115938921361 0.480305119773283 + 1 0.387917438632538 0.579073156587927 0.553949839961747 + 6 -0.244288513250787 -0.800419852835658 -1.241246164787081 + Velocity (bohr/fs) + 1 -0.028428264736079 -0.000754458464117 0.009741600339475 + 1 0.029141013651811 -0.015917624764702 -0.019601344035675 + 1 0.021102524891450 0.004275398539449 0.015966624625007 + 1 -0.003866670363515 -0.058190798658025 -0.003118352916463 + 6 0.017806453732530 0.025334396240849 0.018901495221247 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3800000000E+03, Etot,Ep,Ek (eV) = -0.2193447627E+03 -0.2196785555E+03 0.3337928284E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3800000000E+03 0.51647E+03 0.30000E+03 0.43634E+03 0.10000E+03 0.16558E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.839297284181808 0.670090599138280 0.685847475958468 1 1 1 + 1 0.692518923418777 0.727436994683627 0.748896607545778 1 1 1 + 1 0.803237477834470 0.846415298584098 0.672686156813568 1 1 1 + 1 0.844927043019755 0.779972534895060 0.827603195560706 1 1 1 + 6 0.795582832268653 0.756864541202728 0.732687356020259 1 1 1 + Force (eV/Angstrom) + 1 -0.637953636429659 0.181392239103781 0.328310910080971 + 1 0.467460220666883 -0.309079974116152 -0.216275762862537 + 1 0.100758687150666 -0.169577901535249 0.521649144896896 + 1 0.039830052100813 0.267616825112701 -0.110611838852594 + 6 0.037670705021531 0.023456504469779 -0.518649502845480 + Velocity (bohr/fs) + 1 -0.016997728241573 -0.005879194892055 0.003488757185968 + 1 0.021837823451510 -0.011298389990601 -0.016292598715005 + 1 0.018878398163121 0.005482453761203 0.006904760829191 + 1 -0.007735299538225 -0.065848422924916 -0.007127985614502 + 6 0.017963279985532 0.025924123969009 0.020237284452558 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3810000000E+03, Etot,Ep,Ek (eV) = -0.2193438838E+03 -0.2196606860E+03 0.3168021377E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3810000000E+03 0.49018E+03 0.30000E+03 0.43688E+03 0.10000E+03 0.16607E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.838703126393912 0.669692671602928 0.685874964134602 1 1 1 + 1 0.693450805801207 0.726987034652038 0.748137949471776 1 1 1 + 1 0.804188256749223 0.846786577166111 0.672801880849555 1 1 1 + 1 0.844498646018174 0.776359905574531 0.827278937397077 1 1 1 + 6 0.796531895049258 0.758235444623828 0.733779098761319 1 1 1 + Force (eV/Angstrom) + 1 -0.551195582714985 -0.149343812764515 0.210261035844091 + 1 0.450377473729927 -0.417401698574482 -0.244621546168055 + 1 0.049455013665408 -0.271159052568463 0.457304041670264 + 1 -0.367117405986960 -0.043443089402269 -0.876995758464514 + 6 0.425862770679574 0.873412410269587 0.453328974688283 + Velocity (bohr/fs) + 1 -0.006242837887035 -0.006169046918837 -0.001382189313598 + 1 0.013536725820046 -0.004727952396580 -0.012124156316421 + 1 0.017519837054038 0.009468562098379 -0.001949076867754 + 1 -0.004775250833821 -0.067875892572221 0.001804124209440 + 6 0.017611450592131 0.025243385979684 0.020286863788254 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3820000000E+03, Etot,Ep,Ek (eV) = -0.2193416890E+03 -0.2196285366E+03 0.2868475447E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3820000000E+03 0.44383E+03 0.30000E+03 0.43695E+03 0.10000E+03 0.16652E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.838636570673862 0.669437695330079 0.685701191341350 1 1 1 + 1 0.693951588780988 0.726936609751346 0.747613442101527 1 1 1 + 1 0.805091697535200 0.847417408040153 0.672479875401516 1 1 1 + 1 0.844421652236457 0.772788859794439 0.827794135844076 1 1 1 + 6 0.797446747928692 0.759536186118847 0.734834425218801 1 1 1 + Force (eV/Angstrom) + 1 -0.429501425275815 -0.476835448149953 0.071180923971076 + 1 0.317523607925348 -0.519056700417432 -0.245512937459493 + 1 -0.003458160358182 -0.243358194571114 0.270096939281497 + 1 -0.644671873668261 -0.268696329442897 -1.383038154688207 + 6 0.766056566264805 1.502643667023743 1.282462362012220 + Velocity (bohr/fs) + 1 0.002626771260546 -0.000505763299759 -0.003927603606646 + 1 0.006591683260733 0.003741554407611 -0.007691287383299 + 1 0.017103832816715 0.014121953354428 -0.008527828859490 + 1 0.004375562696895 -0.065052844656146 0.022244298194483 + 6 0.016706764567746 0.023439921047408 0.018969370133368 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3830000000E+03, Etot,Ep,Ek (eV) = -0.2193417086E+03 -0.2196120516E+03 0.2703429369E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3830000000E+03 0.41829E+03 0.30000E+03 0.43676E+03 0.10000E+03 0.16694E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.838981131891656 0.669639143920483 0.685459284470366 1 1 1 + 1 0.694148439513514 0.727383023717036 0.747323938670985 1 1 1 + 1 0.805998448457566 0.848281180343172 0.671899334311768 1 1 1 + 1 0.844961735630785 0.769475008998273 0.829633172531451 1 1 1 + 6 0.798300062863914 0.760716219031466 0.735786730436387 1 1 1 + Force (eV/Angstrom) + 1 -0.318332495012440 -0.702861353160696 -0.040403308443046 + 1 0.134888955974839 -0.596718038779443 -0.233602658215012 + 1 -0.053886653846696 -0.123920376834241 -0.004172556734303 + 1 -0.618194287829020 -0.389041995078017 -1.278550408161750 + 6 0.858236916328273 1.811301157219257 1.549363597346474 + Velocity (bohr/fs) + 1 0.009390322618625 0.010163637600846 -0.004205962180195 + 1 0.002499978501206 0.013832832093566 -0.003358075356019 + 1 0.017622470157804 0.017443690190682 -0.010932899250026 + 1 0.015797163014750 -0.059104134899360 0.046316208347974 + 6 0.015473899584645 0.020924583410753 0.016819968500630 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3840000000E+03, Etot,Ep,Ek (eV) = -0.2193435201E+03 -0.2196118848E+03 0.2683647155E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3840000000E+03 0.41523E+03 0.30000E+03 0.43654E+03 0.10000E+03 0.16735E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.839630399619985 0.670513368409254 0.685256051474410 1 1 1 + 1 0.694216175110989 0.728400613651934 0.747258038711504 1 1 1 + 1 0.806956779455844 0.849263568703933 0.671322787175583 1 1 1 + 1 0.846093551968586 0.766533547545417 0.832696032232555 1 1 1 + 6 0.799084434932770 0.761750748655593 0.736614574021745 1 1 1 + Force (eV/Angstrom) + 1 -0.239938549392225 -0.779964138745864 -0.099186073203143 + 1 -0.030211093305486 -0.632088676466245 -0.219528640351495 + 1 -0.098899568806855 0.014381964712610 -0.296041133881417 + 1 -0.315351623919519 -0.466209352297590 -0.606701550293740 + 6 0.684375071370947 1.867065431107378 1.214512799117349 + Velocity (bohr/fs) + 1 0.014439431489087 0.023574591687701 -0.002943489422283 + 1 0.001553252121176 0.024946392340356 0.000740129775712 + 1 0.019004297640737 0.018434376298878 -0.008217709874696 + 1 0.024240328733687 -0.051369080022722 0.063366783479706 + 6 0.014303032175197 0.018132643770314 0.014722141683409 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3850000000E+03, Etot,Ep,Ek (eV) = -0.2193437541E+03 -0.2196043560E+03 0.2606019200E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3850000000E+03 0.40322E+03 0.30000E+03 0.43621E+03 0.10000E+03 0.16775E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.840509335507467 0.672134171254879 0.685147758965942 1 1 1 + 1 0.694312828638505 0.730023236180025 0.747402270633034 1 1 1 + 1 0.808009776700820 0.850232190709229 0.671029609353851 1 1 1 + 1 0.847527221539788 0.764038339702052 0.836339624077635 1 1 1 + 6 0.799813830598033 0.762635295401956 0.737344854810610 1 1 1 + Force (eV/Angstrom) + 1 -0.201613465347596 -0.699429357378372 -0.096911417431287 + 1 -0.138191741211728 -0.615592221825657 -0.206920912670821 + 1 -0.136890072891548 0.110411469941624 -0.543746087037911 + 1 0.071804398187869 -0.552250356591983 0.249056933280160 + 6 0.401963773722521 1.762041107198255 0.590607214560373 + Velocity (bohr/fs) + 1 0.018432911388748 0.036954506155860 -0.001169946643447 + 1 0.003076319194229 0.036230654266907 0.004597020156379 + 1 0.021136823737862 0.017305720882834 -0.000622515481324 + 1 0.026443015887432 -0.042157937868921 0.066601389011078 + 6 0.013478483449088 0.015378093303313 0.013352026443147 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3860000000E+03, Etot,Ep,Ek (eV) = -0.2193425301E+03 -0.2195843585E+03 0.2418284080E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3860000000E+03 0.37417E+03 0.30000E+03 0.43559E+03 0.10000E+03 0.16813E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.841581254946630 0.674424464907103 0.685132229654128 1 1 1 + 1 0.694541758713056 0.732235100965076 0.747744566372253 1 1 1 + 1 0.809193804541450 0.851095127325015 0.671256902974382 1 1 1 + 1 0.848892160246388 0.762071743551602 0.839744819685281 1 1 1 + 6 0.800510936187900 0.763378295959527 0.738027691643740 1 1 1 + Force (eV/Angstrom) + 1 -0.199649221940791 -0.479646524157061 -0.035443415412371 + 1 -0.173808775758874 -0.545142975797733 -0.193524456452030 + 1 -0.168320756211774 0.131066719864900 -0.709118602934670 + 1 0.382587234269366 -0.644495081818713 0.952475909238282 + 6 0.156178142214754 1.545217499668928 -0.013136905514569 + Velocity (bohr/fs) + 1 0.022062006993973 0.047618291340628 0.000027095487356 + 1 0.005898110855490 0.046728562838946 0.008218723781595 + 1 0.023897208178416 0.015121746481161 0.010708629637216 + 1 0.022333412057719 -0.031334345871225 0.055734498825541 + 6 0.013054844721768 0.012867830613619 0.012913717153334 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3870000000E+03, Etot,Ep,Ek (eV) = -0.2193414590E+03 -0.2195689550E+03 0.2274960658E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3870000000E+03 0.35200E+03 0.30000E+03 0.43476E+03 0.10000E+03 0.16848E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.842844277772038 0.677173874172580 0.685150626628826 1 1 1 + 1 0.694937057808651 0.734968774288371 0.748272102898236 1 1 1 + 1 0.810538948294151 0.851832607433901 0.672162961906155 1 1 1 + 1 0.849890888079277 0.760722055352791 0.842238309402953 1 1 1 + 6 0.801195495861152 0.763997167944253 0.738711583775127 1 1 1 + Force (eV/Angstrom) + 1 -0.228665706089566 -0.141826104556455 0.083614889665588 + 1 -0.122323720075888 -0.422943785378910 -0.176753000856429 + 1 -0.195115852870524 0.053624883856168 -0.769442667386546 + 1 0.544737586197424 -0.715090165414528 1.344098237106592 + 6 -0.006670036023907 1.237735551178949 -0.489379540839123 + Velocity (bohr/fs) + 1 0.025935768178874 0.053239007288260 -0.000408576432929 + 1 0.008576389133644 0.055484122530289 0.011567583108916 + 1 0.027184197581073 0.013451360699927 0.024081017297874 + 1 0.013946511064473 -0.019037999856586 0.034963848063333 + 6 0.012941365654846 0.010755524307662 0.013295135250976 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3880000000E+03, Etot,Ep,Ek (eV) = -0.2193416727E+03 -0.2195753801E+03 0.2337074229E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3880000000E+03 0.36161E+03 0.30000E+03 0.43402E+03 0.10000E+03 0.16884E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.844326178438926 0.680059038782231 0.685088987786703 1 1 1 + 1 0.695449444648928 0.738107287604487 0.748968826645007 1 1 1 + 1 0.812070856111500 0.852518758031996 0.673805528087139 1 1 1 + 1 0.850368195411124 0.760056848419433 0.843445234003769 1 1 1 + 6 0.801880591343798 0.764516611630012 0.739434788161259 1 1 1 + Force (eV/Angstrom) + 1 -0.241865546492589 0.185016493111565 0.201468562078130 + 1 -0.046215477441161 -0.276900900584546 -0.145654516649891 + 1 -0.214342609562342 -0.073872942914242 -0.750115897047872 + 1 0.562307511008968 -0.745732591639187 1.419702347390697 + 6 -0.065998019875917 0.917198213100665 -0.723479286590608 + Velocity (bohr/fs) + 1 0.030191341784300 0.052848385248736 -0.002986925067428 + 1 0.010100689499448 0.061813650180450 0.014483497650536 + 1 0.030887417326170 0.013634487974079 0.037824192237304 + 1 0.003934185911077 -0.005826042663503 0.009967513062199 + 6 0.012996521882750 0.009119894781745 0.014215714686778 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3890000000E+03, Etot,Ep,Ek (eV) = -0.2193425754E+03 -0.2196056530E+03 0.2630776412E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3890000000E+03 0.40705E+03 0.30000E+03 0.43375E+03 0.10000E+03 0.16925E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.846039591778398 0.682767106391448 0.684834504093693 1 1 1 + 1 0.696006068747683 0.741510849285136 0.749804970275727 1 1 1 + 1 0.813807931763243 0.853275619496908 0.676166102014951 1 1 1 + 1 0.850307264384613 0.760105453551607 0.843293225554867 1 1 1 + 6 0.802570988500817 0.764962376040695 0.740216110224253 1 1 1 + Force (eV/Angstrom) + 1 -0.219031541896835 0.451378647000502 0.291323107064942 + 1 0.061794788974662 -0.113603347688435 -0.102106593103467 + 1 -0.229160162848662 -0.250959726048010 -0.651378483148720 + 1 0.431368987367560 -0.724030951648231 1.165076408918157 + 6 -0.051350936420436 0.640959249173508 -0.698521025547421 + Velocity (bohr/fs) + 1 0.034359782187363 0.047092707286816 -0.007443826088711 + 1 0.009959787260566 0.065345444429264 0.016724295968036 + 1 0.034898540247013 0.016572336043957 0.050499572373666 + 1 -0.005052812201412 0.007466776690592 -0.013409714679527 + 6 0.013085591635582 0.007937228106059 0.015295035886785 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3900000000E+03, Etot,Ep,Ek (eV) = -0.2193442313E+03 -0.2196453006E+03 0.3010692943E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3900000000E+03 0.46584E+03 0.30000E+03 0.43407E+03 0.10000E+03 0.16971E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.847962661178354 0.685043116279219 0.684301167161436 1 1 1 + 1 0.696503543137210 0.745023151607101 0.750738849903164 1 1 1 + 1 0.815764358548374 0.854272698544402 0.679150172656883 1 1 1 + 1 0.849833428797767 0.760847098031798 0.842026010921771 1 1 1 + 6 0.803265510720135 0.765356651675935 0.741053545046792 1 1 1 + Force (eV/Angstrom) + 1 -0.122034278463076 0.559175252962142 0.292540778297626 + 1 0.147663395101629 0.041091282761582 -0.044627961570831 + 1 -0.233412673422294 -0.416008535524179 -0.511287212201570 + 1 0.155901582094303 -0.643185298032896 0.580825613842917 + 6 0.046125694148271 0.461548936753385 -0.311436942028180 + Velocity (bohr/fs) + 1 0.037444445947467 0.037953066763596 -0.012724401451293 + 1 0.008065407844313 0.066001257253352 0.018051391021657 + 1 0.039082136430728 0.022604523096416 0.061014940732120 + 1 -0.010364198259045 0.019832138934062 -0.029199982647805 + 6 0.013089557678846 0.007100406589148 0.016061610293425 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3910000000E+03, Etot,Ep,Ek (eV) = -0.2193451993E+03 -0.2196690478E+03 0.3238485054E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3910000000E+03 0.50108E+03 0.30000E+03 0.43474E+03 0.10000E+03 0.17022E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.850002541270711 0.686783885992715 0.683487811440205 1 1 1 + 1 0.696859674752877 0.748496121527944 0.751715447225638 1 1 1 + 1 0.817944206951931 0.855667979193046 0.682623645244115 1 1 1 + 1 0.849210364879503 0.762204396744157 0.840202832481032 1 1 1 + 6 0.803956327625096 0.765713850711389 0.741915997851041 1 1 1 + Force (eV/Angstrom) + 1 0.049170416833037 0.493999758472080 0.186413262511179 + 1 0.177636955480648 0.170961274483473 0.021319969458466 + 1 -0.218801354321094 -0.512428622328436 -0.364335163339508 + 1 -0.234189494304377 -0.508481665211600 -0.274834928285121 + 6 0.224115936966421 0.357582221555109 0.438775419992488 + Velocity (bohr/fs) + 1 0.038103440487448 0.028427952850423 -0.017056152345825 + 1 0.005123329973445 0.064083413835677 0.018262192908852 + 1 0.043172045591719 0.031001484279274 0.068934235038766 + 1 -0.009656147580165 0.030248032679969 -0.031967420257570 + 6 0.012884439916848 0.006478672812298 0.015964958332331 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3920000000E+03, Etot,Ep,Ek (eV) = -0.2193437461E+03 -0.2196641410E+03 0.3203948960E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3920000000E+03 0.49574E+03 0.30000E+03 0.43535E+03 0.10000E+03 0.17071E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.851995355649169 0.688051801238108 0.682496021736811 1 1 1 + 1 0.697045773030148 0.751805448043856 0.752671637164009 1 1 1 + 1 0.820333491081403 0.857553754339909 0.686445857900380 1 1 1 + 1 0.848811466149309 0.764048411944166 0.838642724864927 1 1 1 + 6 0.804629141115383 0.766042324877466 0.742743203470545 1 1 1 + Force (eV/Angstrom) + 1 0.257173448282163 0.309700616692123 0.000492787867066 + 1 0.131309891106619 0.266312766643092 0.086584513403753 + 1 -0.175854518073375 -0.489782035062126 -0.239123594942440 + 1 -0.628439535790090 -0.339668224700885 -1.164602267421890 + 6 0.417235098467356 0.253143604544765 1.324646754762073 + Velocity (bohr/fs) + 1 0.035332808654995 0.021159134712519 -0.018746566001281 + 1 0.002329156284447 0.060128624738153 0.017286284365784 + 1 0.046741387913980 0.040065666939326 0.074392030136573 + 1 -0.001854367546217 0.037918860632733 -0.018948878124390 + 6 0.012397644124132 0.006015122048016 0.014626492425167 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3930000000E+03, Etot,Ep,Ek (eV) = -0.2193417036E+03 -0.2196517788E+03 0.3100751337E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3930000000E+03 0.47977E+03 0.30000E+03 0.43580E+03 0.10000E+03 0.17119E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.853742004696548 0.689023272370187 0.681503760338965 1 1 1 + 1 0.697106182038040 0.754859861112017 0.753544948774345 1 1 1 + 1 0.822891102407764 0.859908346767963 0.690496958644865 1 1 1 + 1 0.849014107070370 0.766217556124440 0.838197369586794 1 1 1 + 6 0.805268437772393 0.766350463812830 0.743463999143728 1 1 1 + Force (eV/Angstrom) + 1 0.441969092808691 0.095161492965529 -0.201963054962257 + 1 0.026857490353016 0.331924432376224 0.141113217470759 + 1 -0.104215272755480 -0.342896242105553 -0.145632127953719 + 1 -0.827162350317845 -0.156380262269162 -1.655884298440077 + 6 0.465150422304717 0.071561894518590 1.865108650361683 + Velocity (bohr/fs) + 1 0.029009631335807 0.017497485250893 -0.016924430816374 + 1 0.000898660583928 0.054718054409489 0.015226943039980 + 1 0.049274392051299 0.047596566701414 0.077871833635082 + 1 0.011310371102991 0.042405216930166 0.006560135609069 + 6 0.011727899264712 0.005768665330738 0.012205416563090 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3940000000E+03, Etot,Ep,Ek (eV) = -0.2193430180E+03 -0.2196586381E+03 0.3156201011E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3940000000E+03 0.48835E+03 0.30000E+03 0.43632E+03 0.10000E+03 0.17168E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.855065602807739 0.689903655325869 0.680704817118493 1 1 1 + 1 0.697140883170376 0.757596557524997 0.754283187412994 1 1 1 + 1 0.825548468150036 0.862591158020814 0.694687457842935 1 1 1 + 1 0.850008504275694 0.768536386826759 0.839337019717572 1 1 1 + 6 0.805870368519367 0.766652854123267 0.744034969128929 1 1 1 + Force (eV/Angstrom) + 1 0.557292304054164 -0.069002632919300 -0.357717383343365 + 1 -0.099678998963895 0.370035188438823 0.176919629065347 + 1 -0.006597192045099 -0.100392116379043 -0.064982721785312 + 1 -0.686264879298038 0.039879147159293 -1.434473216418336 + 6 0.241031912649065 -0.241877883078168 1.682672368401503 + Velocity (bohr/fs) + 1 0.019972122345546 0.017260899575128 -0.011862575121017 + 1 0.001557272075196 0.048369398888688 0.012350593849676 + 1 0.050276600932791 0.051605750422170 0.079776674154264 + 1 0.024998093091153 0.043458875040533 0.034509913226155 + 6 0.011191895468736 0.005897937916393 0.009512593478703 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3950000000E+03, Etot,Ep,Ek (eV) = -0.2193451870E+03 -0.2196688872E+03 0.3237001626E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3950000000E+03 0.50085E+03 0.30000E+03 0.43697E+03 0.10000E+03 0.17218E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.855855763095343 0.690850087308351 0.680248279456185 1 1 1 + 1 0.697270996616642 0.759979057829157 0.754852079335043 1 1 1 + 1 0.828212148696480 0.865370064180550 0.698940158225962 1 1 1 + 1 0.851659791305179 0.770817045379001 0.841849741511090 1 1 1 + 6 0.806452936977645 0.766974674679890 0.744470768680388 1 1 1 + Force (eV/Angstrom) + 1 0.579364766413570 -0.143354020960695 -0.428254074447330 + 1 -0.212368277446742 0.387851468562873 0.190768108632324 + 1 0.099745275827386 0.180851663822480 0.012144736465948 + 1 -0.286008388108817 0.255492793607309 -0.666524506548712 + 6 -0.173719963939680 -0.683847917364117 0.892048259316829 + Velocity (bohr/fs) + 1 0.009691980907632 0.019181493300260 -0.004754100663610 + 1 0.004379486637674 0.041514928679235 0.009025156436118 + 1 0.049434152052797 0.050878059063678 0.080254550882866 + 1 0.033791516336329 0.040787475366204 0.053511733840306 + 6 0.011140804612682 0.006600578747961 0.007558338944531 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3960000000E+03, Etot,Ep,Ek (eV) = -0.2193448889E+03 -0.2196518107E+03 0.3069218502E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3960000000E+03 0.47489E+03 0.30000E+03 0.43735E+03 0.10000E+03 0.17266E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.856091357892253 0.691933737150092 0.680201664772811 1 1 1 + 1 0.697604388074995 0.761990308356925 0.755238368834739 1 1 1 + 1 0.830780353489064 0.867975859896738 0.703181233718889 1 1 1 + 1 0.853584844347528 0.772853147315670 0.845000457727918 1 1 1 + 6 0.807049460501279 0.767351429293398 0.744834909272922 1 1 1 + Force (eV/Angstrom) + 1 0.504698034361534 -0.113907286653717 -0.397128844579359 + 1 -0.279388976038584 0.389022795723190 0.183366043073949 + 1 0.197691084390495 0.435426252123835 0.103379401578502 + 1 0.159525024424261 0.472031608725702 0.197926707046934 + 6 -0.574878549053733 -1.188325624935122 -0.090454237005051 + Velocity (bohr/fs) + 1 -0.000112488011883 0.021508213203292 0.002710818500215 + 1 0.008827032208185 0.034488730959769 0.005641416435529 + 1 0.046744081378658 0.045304325080408 0.079209728737783 + 1 0.034935455790015 0.034207607128162 0.057749820930541 + 6 0.011709002972746 0.008021588699257 0.006949916137100 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3970000000E+03, Etot,Ep,Ek (eV) = -0.2193429329E+03 -0.2196085215E+03 0.2655885949E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3970000000E+03 0.41094E+03 0.30000E+03 0.43708E+03 0.10000E+03 0.17307E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.855843857876871 0.693126418562234 0.680535180130700 1 1 1 + 1 0.698205209473126 0.763629187918924 0.755449141137759 1 1 1 + 1 0.833159329216338 0.870164867456018 0.707323354888239 1 1 1 + 1 0.855357200714868 0.774437422603756 0.847961719342433 1 1 1 + 6 0.807692164484214 0.767823643066493 0.745206316127552 1 1 1 + Force (eV/Angstrom) + 1 0.349247645852083 0.006176966574315 -0.272950243511971 + 1 -0.283177826255224 0.374635521485064 0.158382280933235 + 1 0.271779435061014 0.608527680037328 0.219519874489563 + 1 0.500928599699968 0.657053896281288 0.849386983391560 + 6 -0.831947523619502 -1.653065710373717 -0.957242507282035 + Velocity (bohr/fs) + 1 -0.007835734187863 0.022482546585226 0.008771140455835 + 1 0.013914992725137 0.027582060764238 0.002550579983407 + 1 0.042498101244205 0.035862608351486 0.076289366638761 + 1 0.028962188350272 0.023995944359730 0.048277717912574 + 6 0.012776806679958 0.010178250606807 0.007745134884687 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3980000000E+03, Etot,Ep,Ek (eV) = -0.2193412208E+03 -0.2195660069E+03 0.2247860909E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3980000000E+03 0.34780E+03 0.30000E+03 0.43619E+03 0.10000E+03 0.17341E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.855262059500036 0.694313187408238 0.681129962300973 1 1 1 + 1 0.699077087482351 0.764909467952875 0.755508310594982 1 1 1 + 1 0.835278158824099 0.871771394907696 0.711255352567225 1 1 1 + 1 0.856650070356747 0.775392768696405 0.850109951348416 1 1 1 + 6 0.808401699485313 0.768428648946520 0.745654619047831 1 1 1 + Force (eV/Angstrom) + 1 0.151907625385527 0.173198278897189 -0.092301102906010 + 1 -0.222209523396440 0.345092163495296 0.121878800266411 + 1 0.309641117625698 0.658576388108334 0.361359761592819 + 1 0.691910116482299 0.790549225036633 1.191594600620270 + 6 -0.925822538583953 -1.974881756527320 -1.586369903269524 + Velocity (bohr/fs) + 1 -0.012368277207684 0.020860242953094 0.012074542686044 + 1 0.018485811462237 0.021072707511955 0.000015845779810 + 1 0.037239623844272 0.024402679604698 0.071035781390861 + 1 0.018173929487001 0.010903548051503 0.029818694605586 + 6 0.014110982542423 0.012931921319894 0.009675777779680 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.3990000000E+03, Etot,Ep,Ek (eV) = -0.2193409721E+03 -0.2195496968E+03 0.2087246799E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.3990000000E+03 0.32295E+03 0.30000E+03 0.43506E+03 0.10000E+03 0.17374E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.854534855790160 0.695334171598197 0.681813094694443 1 1 1 + 1 0.700161663502438 0.765859427235412 0.755450818182871 1 1 1 + 1 0.837100601270801 0.872747535841235 0.714841458219075 1 1 1 + 1 0.857280646577437 0.775591404432616 0.851117594069874 1 1 1 + 6 0.809185606560536 0.769192298677026 0.746230356346855 1 1 1 + Force (eV/Angstrom) + 1 -0.035485891321241 0.320168341664527 0.085354855842638 + 1 -0.107665623447753 0.301337795946976 0.079633535720540 + 1 0.306888983549209 0.569282898341814 0.525565657877165 + 1 0.734723432010666 0.867338656620851 1.227381358848489 + 6 -0.888776490774456 -2.061462748471907 -1.912587945861636 + Velocity (bohr/fs) + 1 -0.013421217380867 0.016398141962483 0.012137365857719 + 1 0.021469264655394 0.015226272746862 -0.001806669884107 + 1 0.031663609050117 0.013297688083053 0.063014260218007 + 1 0.005271185959840 -0.004090703384973 0.007941018704606 + 6 0.015488292508658 0.015995571979874 0.012331543289897 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4000000000E+03, Etot,Ep,Ek (eV) = -0.2193392892E+03 -0.2195664370E+03 0.2271477466E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4000000000E+03 0.35146E+03 0.30000E+03 0.43422E+03 0.10000E+03 0.17409E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.853841619024555 0.696048692013013 0.682414525782868 1 1 1 + 1 0.701349296599447 0.766520947261092 0.755317100889007 1 1 1 + 1 0.838629290887477 0.873178761605326 0.717924494658144 1 1 1 + 1 0.857207948653377 0.774959827295018 0.850950392574012 1 1 1 + 6 0.810040909770868 0.770121547379196 0.746959733384111 1 1 1 + Force (eV/Angstrom) + 1 -0.159505979426673 0.368016747144785 0.190835920292963 + 1 0.028090108391972 0.246408579584144 0.039748121067534 + 1 0.251590751964587 0.336003679654484 0.678792107065361 + 1 0.625381355627813 0.882170675726024 0.949083590336710 + 6 -0.745658781982143 -1.838192018826255 -1.863684685921852 + Velocity (bohr/fs) + 1 -0.011728525693002 0.010235900668062 0.009698029756091 + 1 0.022323818142763 0.010334783071703 -0.002903922663689 + 1 0.026774355780956 0.005141162723882 0.052438600842264 + 1 -0.007072584135284 -0.020034625084619 -0.011814714088129 + 6 0.016830527965599 0.019070678290767 0.015290162590787 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4010000000E+03, Etot,Ep,Ek (eV) = -0.2193411064E+03 -0.2196012767E+03 0.2601703278E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4010000000E+03 0.40255E+03 0.30000E+03 0.43391E+03 0.10000E+03 0.17449E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.853297311396014 0.696414220516737 0.682836389750707 1 1 1 + 1 0.702517178314925 0.766949909806698 0.755144408553260 1 1 1 + 1 0.839925717979490 0.873290009573644 0.720374557451480 1 1 1 + 1 0.856534377431779 0.773477435583396 0.849870955441037 1 1 1 + 6 0.810961492642004 0.771204555940135 0.747843709593043 1 1 1 + Force (eV/Angstrom) + 1 -0.193723086058320 0.277296949795112 0.187080744085703 + 1 0.142580386121754 0.181603178007712 0.009367240238761 + 1 0.163375880364719 0.016395976220025 0.811340123812245 + 1 0.377264476943184 0.850817986276544 0.377563249764977 + 6 -0.491778172172995 -1.327049562569062 -1.390952078953979 + Velocity (bohr/fs) + 1 -0.008533855244444 0.004399561592078 0.006280079995784 + 1 0.020780241923986 0.006463763817564 -0.003348131276930 + 1 0.023021319105960 0.001953993612647 0.038961563226767 + 1 -0.016140702601941 -0.035708102176839 -0.023813158921445 + 6 0.017769762596485 0.021473147764774 0.017760484452649 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4020000000E+03, Etot,Ep,Ek (eV) = -0.2193417835E+03 -0.2196279847E+03 0.2862011973E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4020000000E+03 0.44283E+03 0.30000E+03 0.43400E+03 0.10000E+03 0.17493E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.852938434681652 0.696514321559307 0.683079180825859 1 1 1 + 1 0.703548582691123 0.767205042562573 0.754962749934990 1 1 1 + 1 0.841065762373564 0.873385563383247 0.722048008928481 1 1 1 + 1 0.855499690257147 0.771180644513366 0.848430116370954 1 1 1 + 6 0.811921580451883 0.772394167466890 0.748839422108672 1 1 1 + Force (eV/Angstrom) + 1 -0.156484648808083 0.073711178836811 0.092303708000299 + 1 0.199312789393829 0.109687193686989 -0.008469692944820 + 1 0.060151017798203 -0.298801490716461 0.879507226481492 + 1 0.022009396425286 0.788496624947214 -0.419570796930110 + 6 -0.127339647130410 -0.670778116886591 -0.545243756959410 + Velocity (bohr/fs) + 1 -0.005366510281203 0.001224977716302 0.003753274191623 + 1 0.017688095407437 0.003829278625569 -0.003356248864344 + 1 0.020999699579723 0.004508122476400 0.023669220124738 + 1 -0.019751810998075 -0.050534373444112 -0.023433234723076 + 6 0.018239683019126 0.022989531235291 0.019230088358659 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4030000000E+03, Etot,Ep,Ek (eV) = -0.2193402854E+03 -0.2196377401E+03 0.2974546853E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4030000000E+03 0.46024E+03 0.30000E+03 0.43426E+03 0.10000E+03 0.17539E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.852729344407686 0.696543866574946 0.683233619184228 1 1 1 + 1 0.704389205712880 0.767355183203089 0.754789198470790 1 1 1 + 1 0.842148230469191 0.873767128709128 0.722879599828349 1 1 1 + 1 0.854443935781851 0.768129107826973 0.847390888683491 1 1 1 + 6 0.812891897558718 0.773637663142875 0.749878934496758 1 1 1 + Force (eV/Angstrom) + 1 -0.091421826965889 -0.165537564377639 -0.032717191693820 + 1 0.186182112166101 0.032849637093711 -0.015991379672616 + 1 -0.026945408421603 -0.491193191023311 0.843218973215886 + 1 -0.331848685943311 0.710215973368795 -1.198058864801836 + 6 0.261706913991155 -0.084147892799316 0.404053376252687 + Velocity (bohr/fs) + 1 -0.003124397245930 0.002055472907525 0.003214362472919 + 1 0.014201606637346 0.002540148580449 -0.003135018299063 + 1 0.020699381770779 0.011652983731820 0.008088558681792 + 1 -0.016949565886489 -0.064089013524898 -0.008803086238692 + 6 0.018137696093756 0.023562532267523 0.019337254137620 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4040000000E+03, Etot,Ep,Ek (eV) = -0.2193389533E+03 -0.2196520457E+03 0.3130924225E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4040000000E+03 0.48444E+03 0.30000E+03 0.43476E+03 0.10000E+03 0.17588E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.852607762717727 0.696731863443269 0.683419374299359 1 1 1 + 1 0.705051616008600 0.767473880310671 0.754630953887211 1 1 1 + 1 0.843256490595175 0.874618862068685 0.722904065112795 1 1 1 + 1 0.853705825457571 0.764397755431026 0.847498437846738 1 1 1 + 6 0.813841191537258 0.774887918487220 0.750885988949984 1 1 1 + Force (eV/Angstrom) + 1 -0.038005044432553 -0.363614392014034 -0.127645483801071 + 1 0.115697814605646 -0.046431331267919 -0.018160301618868 + 1 -0.071078427565405 -0.476153750592501 0.683324786201004 + 1 -0.508247910772050 0.588731071467026 -1.538665299096458 + 6 0.495601899474303 0.297566734468575 1.003075253531299 + Velocity (bohr/fs) + 1 -0.001953836151989 0.006841223240839 0.004664712827729 + 1 0.011471347507208 0.002662983990271 -0.002826144036860 + 1 0.021585927875505 0.020401852355186 -0.005717791681657 + 1 -0.009351573439928 -0.075836936172998 0.015948364495566 + 6 0.017562886474977 0.023400543920314 0.018269220784675 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4050000000E+03, Etot,Ep,Ek (eV) = -0.2193411457E+03 -0.2196858683E+03 0.3447226626E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4050000000E+03 0.53338E+03 0.30000E+03 0.43575E+03 0.10000E+03 0.17641E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.852522559294683 0.697267910461378 0.683727311128779 1 1 1 + 1 0.705603280848178 0.767637021291095 0.754490092267115 1 1 1 + 1 0.844432786689768 0.875926367773492 0.722274454817690 1 1 1 + 1 0.853454207872187 0.760102872157016 0.849078790891193 1 1 1 + 6 0.814750673413946 0.776114270054858 0.751812465555947 1 1 1 + Force (eV/Angstrom) + 1 -0.019460827805974 -0.470217651263871 -0.156954906830441 + 1 0.019037225579216 -0.124316194670635 -0.021747638344349 + 1 -0.065268823058205 -0.264135135077064 0.419328015884248 + 1 -0.414196787361413 0.349014669437965 -1.186092821502594 + 6 0.476942018707562 0.511899601626653 0.951392980949053 + Velocity (bohr/fs) + 1 -0.001434103939158 0.014382557881755 0.007238692566203 + 1 0.010252778331218 0.004207256895818 -0.002465209082970 + 1 0.022819078187503 0.027097164993735 -0.015690392087585 + 1 -0.001008809195685 -0.084318085940832 0.040591592071966 + 6 0.016824709936005 0.022786145899596 0.016785747833082 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4060000000E+03, Etot,Ep,Ek (eV) = -0.2193434449E+03 -0.2197095013E+03 0.3660564262E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4060000000E+03 0.56639E+03 0.30000E+03 0.43705E+03 0.10000E+03 0.17698E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.852455983693260 0.698254047815702 0.684185484527575 1 1 1 + 1 0.706136723336386 0.767919157204411 0.754370047393962 1 1 1 + 1 0.845671557824240 0.877486702506375 0.721243465528950 1 1 1 + 1 0.853599057690317 0.755473913525586 0.851794466940597 1 1 1 + 6 0.815621842152112 0.777299500313033 0.752662515993448 1 1 1 + Force (eV/Angstrom) + 1 -0.041016933236071 -0.471321379595591 -0.115269701301960 + 1 -0.073288708537753 -0.196095740199294 -0.030943475333484 + 1 -0.028615545568079 0.045641610192892 0.102307646483979 + 1 -0.151225774540273 -0.030542498380432 -0.359531040213706 + 6 0.294171016248869 0.651736979404497 0.409117969171508 + Velocity (bohr/fs) + 1 -0.000887131634569 0.022898014881084 0.009700743388031 + 1 0.010743438999699 0.007105123010796 -0.001988660689261 + 1 0.023668186166825 0.029073261740446 -0.020408163636745 + 1 0.004104979351062 -0.087198408465165 0.054570506487832 + 6 0.016239422690197 0.021902926943672 0.015753098051805 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4070000000E+03, Etot,Ep,Ek (eV) = -0.2193427782E+03 -0.2196898719E+03 0.3470937549E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4070000000E+03 0.53705E+03 0.30000E+03 0.43805E+03 0.10000E+03 0.17752E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.852428669325908 0.699691331990308 0.684753993594280 1 1 1 + 1 0.706740317464751 0.768388995126360 0.754279621483813 1 1 1 + 1 0.846937719637243 0.879003349284070 0.720114547796052 1 1 1 + 1 0.853888660176758 0.750874190043724 0.854854284572809 1 1 1 + 6 0.816469379894364 0.778432376011970 0.753479701653240 1 1 1 + Force (eV/Angstrom) + 1 -0.094706859718122 -0.378349374331067 -0.015519023709711 + 1 -0.139497369919559 -0.256458624985628 -0.046097970886685 + 1 0.013043687403518 0.337280355255937 -0.209500473690020 + 1 0.108002264112626 -0.471947067712792 0.502067369391355 + 6 0.117685500182641 0.765567412844786 -0.224935515914783 + Velocity (bohr/fs) + 1 0.000340380008397 0.030582597815521 0.010883621343517 + 1 0.012667916521895 0.011198110247950 -0.001291883284446 + 1 0.023809020996029 0.025610043090974 -0.019438691441975 + 1 0.004495900951063 -0.082653797830413 0.053281380979305 + 6 0.015926816943383 0.020827170022693 0.015613300595523 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4080000000E+03, Etot,Ep,Ek (eV) = -0.2193404979E+03 -0.2196352121E+03 0.2947142492E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4080000000E+03 0.45600E+03 0.30000E+03 0.43823E+03 0.10000E+03 0.17797E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.852492007961942 0.701490770577114 0.685337357404485 1 1 1 + 1 0.707477437882398 0.769104314153569 0.754233320355367 1 1 1 + 1 0.848191396088132 0.880197152739979 0.719186163025682 1 1 1 + 1 0.854074883355263 0.746726212288150 0.857433525454052 1 1 1 + 6 0.817307463865102 0.779503753060785 0.754314956565147 1 1 1 + Force (eV/Angstrom) + 1 -0.164193049394552 -0.220096379926641 0.119024648245675 + 1 -0.161738976137106 -0.299439795964948 -0.062649519673641 + 1 0.036826672745803 0.521711408031978 -0.468821863810717 + 1 0.265784578832520 -0.864382714695611 1.110453207577292 + 6 0.030006224429097 0.856175084822830 -0.695210948132191 + Velocity (bohr/fs) + 1 0.002681919733167 0.035995054357191 0.009947496906785 + 1 0.015392354986373 0.016225760663333 -0.000308350420380 + 1 0.023357984030514 0.017841159185674 -0.013303815980254 + 1 0.001115302076570 -0.070567778636250 0.038697440023427 + 6 0.015814716539411 0.019596241278344 0.016311706620669 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4090000000E+03, Etot,Ep,Ek (eV) = -0.2193385534E+03 -0.2195807790E+03 0.2422256103E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4090000000E+03 0.37479E+03 0.30000E+03 0.43760E+03 0.10000E+03 0.17835E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.852712511486636 0.703500884482839 0.685806791327536 1 1 1 + 1 0.708369374160217 0.770106255680124 0.754246987080739 1 1 1 + 1 0.849409822204472 0.880891576254669 0.718706532549713 1 1 1 + 1 0.854006698665144 0.743405617991343 0.858949845247142 1 1 1 + 6 0.818143137411536 0.780506352871828 0.755206058335399 1 1 1 + Force (eV/Angstrom) + 1 -0.226022170742802 -0.041568127072446 0.255037546648719 + 1 -0.132728919241702 -0.321092012783200 -0.074774387541492 + 1 0.027344780962793 0.554950387123512 -0.650043555249247 + 1 0.307163747253928 -1.144518471590046 1.392659660591865 + 6 0.031674129974945 0.945337013733186 -0.922715956402153 + Velocity (bohr/fs) + 1 0.006211099956881 0.038361597627911 0.006564407697206 + 1 0.018055578303299 0.021837967657329 0.000934537377380 + 1 0.022777605271132 0.008103626360192 -0.003184585601304 + 1 -0.004066550904259 -0.052398896511310 0.016058814013517 + 6 0.015767900154377 0.018228864503922 0.017539739268214 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4100000000E+03, Etot,Ep,Ek (eV) = -0.2193382392E+03 -0.2195563598E+03 0.2181205970E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4100000000E+03 0.33749E+03 0.30000E+03 0.43660E+03 0.10000E+03 0.17868E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.853149362472017 0.705550787223031 0.686032104395467 1 1 1 + 1 0.709388357995113 0.771415545115890 0.754332227531893 1 1 1 + 1 0.850602074012756 0.881054803618699 0.718849121000555 1 1 1 + 1 0.853644498142351 0.741180551908541 0.859133117135320 1 1 1 + 6 0.818976266549465 0.781433012995159 0.756171282625513 1 1 1 + Force (eV/Angstrom) + 1 -0.254581103593858 0.101856433342583 0.349678985755493 + 1 -0.060387457052536 -0.321076959480539 -0.077148840256601 + 1 -0.020218862371001 0.433867274380090 -0.743924650889994 + 1 0.243310067625945 -1.277099244832359 1.351201689109925 + 6 0.098261605693330 1.058157655646327 -0.883294978786836 + Velocity (bohr/fs) + 1 0.010557766831237 0.037816338788098 0.001095237052448 + 1 0.019802159320443 0.027645865248811 0.002308559771686 + 1 0.022713157116186 -0.000839427513022 0.009422726394010 + 1 -0.009045140156780 -0.030497328060999 -0.008757186778481 + 6 0.015669276832745 0.016708179696540 0.018910530732290 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4110000000E+03, Etot,Ep,Ek (eV) = -0.2193395137E+03 -0.2195668537E+03 0.2273400157E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4110000000E+03 0.35176E+03 0.30000E+03 0.43575E+03 0.10000E+03 0.17904E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.853829897407167 0.707503193418366 0.685922706225223 1 1 1 + 1 0.710465144447104 0.773032168051909 0.754491314524869 1 1 1 + 1 0.851813679230122 0.880802735072688 0.719703790963730 1 1 1 + 1 0.853049402257487 0.740177919792101 0.858023024512591 1 1 1 + 6 0.819801502253050 0.782274670457266 0.757207462716439 1 1 1 + Force (eV/Angstrom) + 1 -0.232681848162584 0.167229788066437 0.366645712723509 + 1 0.036087614119683 -0.302265839897392 -0.067848275753748 + 1 -0.102401953809456 0.182868996276128 -0.753384095764494 + 1 0.083072508995750 -1.235768253588105 0.987664972138024 + 6 0.219905528059698 1.187272287171231 -0.539599136017183 + Velocity (bohr/fs) + 1 0.014964665087234 0.035382672129129 -0.005383338946560 + 1 0.020021931693975 0.033283495373500 0.003619941101556 + 1 0.023822162960005 -0.006417306942944 0.022964669774961 + 1 -0.011997005884551 -0.007770479330918 -0.029910339041155 + 6 0.015427782840322 0.015003862109740 0.019990530342953 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4120000000E+03, Etot,Ep,Ek (eV) = -0.2193417793E+03 -0.2195912979E+03 0.2495185905E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4120000000E+03 0.38607E+03 0.30000E+03 0.43525E+03 0.10000E+03 0.17942E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.854733154417912 0.709295527971700 0.685462356337901 1 1 1 + 1 0.711507387988321 0.774938118564509 0.754715345598875 1 1 1 + 1 0.853123303162216 0.880375625101083 0.721279596979649 1 1 1 + 1 0.852374789720275 0.740358159792961 0.855967543178522 1 1 1 + 6 0.820609072767517 0.783020953375261 0.758286989242853 1 1 1 + Force (eV/Angstrom) + 1 -0.161655844324107 0.144338757091785 0.292873302919137 + 1 0.129425702853942 -0.270238209634945 -0.050485175775618 + 1 -0.204309663980534 -0.142601670431672 -0.694892908541501 + 1 -0.169583184139853 -0.993880476961316 0.293762892290168 + 6 0.407055125873828 1.264256787190967 0.150996327866446 + Velocity (bohr/fs) + 1 0.018531129730255 0.032564787302606 -0.011348153610502 + 1 0.018524997963869 0.038461330233181 0.004690171208916 + 1 0.026596120817176 -0.006781492250688 0.036063160808335 + 1 -0.011214586983127 0.012394885318139 -0.041499814909531 + 6 0.014951909579547 0.013143111953918 0.020285486149670 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4130000000E+03, Etot,Ep,Ek (eV) = -0.2193423967E+03 -0.2195981876E+03 0.2557909154E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4130000000E+03 0.39578E+03 0.30000E+03 0.43486E+03 0.10000E+03 0.17982E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.855791147715411 0.710949702080537 0.684721669370451 1 1 1 + 1 0.712425745797142 0.777102739942200 0.754987700868448 1 1 1 + 1 0.854628491435857 0.880085012842009 0.723520551532630 1 1 1 + 1 0.851862501485778 0.741489737959947 0.853630873253162 1 1 1 + 6 0.821383944214149 0.783665677521925 0.759354386111993 1 1 1 + Force (eV/Angstrom) + 1 -0.061128325046278 0.058563103125450 0.146497384640810 + 1 0.189736292695795 -0.231258394170371 -0.033750590596450 + 1 -0.297906225902687 -0.454783889356763 -0.598981739299253 + 1 -0.489230539244359 -0.558515713422984 -0.675060864656346 + 6 0.657243829367206 1.190728061057424 1.155905928721913 + Velocity (bohr/fs) + 1 0.020546031876875 0.030729704518851 -0.015321905174754 + 1 0.015638436536413 0.042996960329275 0.005452015405318 + 1 0.031138256272544 -0.001378624308235 0.047765207739042 + 1 -0.005256151115710 0.026435049954832 -0.038051283960525 + 6 0.014144089485746 0.011279738809910 0.019293526232481 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4140000000E+03, Etot,Ep,Ek (eV) = -0.2193396180E+03 -0.2195823560E+03 0.2427380621E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4140000000E+03 0.37558E+03 0.30000E+03 0.43426E+03 0.10000E+03 0.18019E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.856907652785700 0.712547819836099 0.683840755729395 1 1 1 + 1 0.713162488833437 0.779488720871377 0.755292362059818 1 1 1 + 1 0.856418834282103 0.880229717787884 0.726334848859333 1 1 1 + 1 0.851818502643021 0.743155924992765 0.851940368716793 1 1 1 + 6 0.822106018731824 0.784214749519363 0.760328928121991 1 1 1 + Force (eV/Angstrom) + 1 0.039219021183927 -0.043490985153207 -0.031216278226973 + 1 0.199148629800008 -0.188975734657883 -0.028244912983813 + 1 -0.346982253670082 -0.652331496122318 -0.503281863635459 + 1 -0.783450612873872 -0.056287564184663 -1.639834703073507 + 6 0.889641263912670 0.944925207276159 2.202266781441371 + Velocity (bohr/fs) + 1 0.020744183763106 0.030593389434425 -0.016364529295823 + 1 0.012121287776071 0.046797637238464 0.006012714460362 + 1 0.036970749602270 0.008634336545588 0.057734288154272 + 1 0.006254217832910 0.031995447030177 -0.017114930799525 + 6 0.012969978720158 0.009658743491767 0.016744618916201 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4150000000E+03, Etot,Ep,Ek (eV) = -0.2193371732E+03 -0.2195851856E+03 0.2480123513E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4150000000E+03 0.38374E+03 0.30000E+03 0.43376E+03 0.10000E+03 0.18058E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.857986617575689 0.714187566977707 0.682989722177113 1 1 1 + 1 0.713708607648156 0.782055588570159 0.755624059161786 1 1 1 + 1 0.858541307066039 0.880998831667845 0.729630885445729 1 1 1 + 1 0.852524419395326 0.744875990242661 0.851819506984901 1 1 1 + 6 0.822756627646465 0.784687914909835 0.761126560258354 1 1 1 + Force (eV/Angstrom) + 1 0.112367813202431 -0.118012363896581 -0.192355430316125 + 1 0.155644593228385 -0.144759928147089 -0.040242478251241 + 1 -0.319149166693688 -0.657275443509039 -0.431293557400155 + 1 -0.883608185728203 0.268069750234632 -2.080975748577060 + 6 0.930640389534846 0.658238696404257 2.745892929008924 + Velocity (bohr/fs) + 1 0.019373203774413 0.032054056256517 -0.014342504496036 + 1 0.008912470790977 0.049816005667826 0.006632127374690 + 1 0.042995368104629 0.020478669297543 0.066186764949837 + 1 0.021331412776056 0.030080048900706 0.016536782369244 + 6 0.011588355550474 0.008441916200270 0.012988885790886 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4160000000E+03, Etot,Ep,Ek (eV) = -0.2193400269E+03 -0.2196381468E+03 0.2981198516E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4160000000E+03 0.46127E+03 0.30000E+03 0.43403E+03 0.10000E+03 0.18104E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.858958024372718 0.715940275052196 0.682322810424748 1 1 1 + 1 0.714105744120106 0.784761019856581 0.755994276192807 1 1 1 + 1 0.860969268075170 0.882397086807305 0.733339754391218 1 1 1 + 1 0.854076122145517 0.746339460267583 0.853690546390316 1 1 1 + 6 0.823332477465115 0.785108203452877 0.761703612592497 1 1 1 + Force (eV/Angstrom) + 1 0.141788715440896 -0.135304527693846 -0.294947749465368 + 1 0.076069616780173 -0.097585390810400 -0.068290895434147 + 1 -0.207190560019516 -0.460242130702953 -0.379934369092567 + 1 -0.674917473199482 0.250100057292144 -1.645203659795264 + 6 0.661322815785839 0.451726098027147 2.393518351888591 + Velocity (bohr/fs) + 1 0.017074564079376 0.034345102115309 -0.009935242410175 + 1 0.006816803668542 0.052007822549477 0.007613723725259 + 1 0.047755684101061 0.030585709512870 0.073523663685089 + 1 0.035427013485072 0.025393623197974 0.050237053397641 + 6 0.010380029769906 0.007599434997091 0.009087989635186 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4170000000E+03, Etot,Ep,Ek (eV) = -0.2193440947E+03 -0.2196997301E+03 0.3556353121E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4170000000E+03 0.55026E+03 0.30000E+03 0.43520E+03 0.10000E+03 0.18159E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.859793711614275 0.717822496045219 0.681938221403923 1 1 1 + 1 0.714430067078357 0.787559859464110 0.756429860978535 1 1 1 + 1 0.863595551007286 0.884235883757121 0.737412294899152 1 1 1 + 1 0.856273853031006 0.747563535581202 0.857136367742750 1 1 1 + 6 0.823855202686527 0.785492204472721 0.762088391659503 1 1 1 + Force (eV/Angstrom) + 1 0.122885920219793 -0.086572307775304 -0.314860904543112 + 1 -0.021006484824697 -0.046717943065163 -0.104771791357958 + 1 -0.032614835188769 -0.122688651366622 -0.324514690945053 + 1 -0.248819247970805 0.022586811114775 -0.613660763273400 + 6 0.174131609686962 0.237613295832582 1.361722029082066 + Velocity (bohr/fs) + 1 0.014680796635955 0.036351798162589 -0.004420017654928 + 1 0.006318802293084 0.053312929182555 0.009178935383262 + 1 0.049924529432134 0.035857845712861 0.079894834164864 + 1 0.043781463029926 0.022927391606830 0.070666650293264 + 6 0.009745906369682 0.007076215265392 0.006237701544738 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4180000000E+03, Etot,Ep,Ek (eV) = -0.2193439489E+03 -0.2197125169E+03 0.3685679403E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4180000000E+03 0.57027E+03 0.30000E+03 0.43655E+03 0.10000E+03 0.18216E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.860511772975563 0.719787583683100 0.681855015901999 1 1 1 + 1 0.714774497354552 0.790403417288075 0.756965732877414 1 1 1 + 1 0.866253052720952 0.886192117762299 0.741795459489279 1 1 1 + 1 0.858709752642563 0.748765990895272 0.861169582568232 1 1 1 + 6 0.824363939774746 0.785857117824126 0.762363782493385 1 1 1 + Force (eV/Angstrom) + 1 0.063134304222516 0.018499622439596 -0.250551984171491 + 1 -0.117950742268315 0.007712636186462 -0.139073869596131 + 1 0.161675476816409 0.251028935054366 -0.236142974584918 + 1 0.198430466021558 -0.180147572477147 0.451499768900171 + 6 -0.310757237205067 -0.092683494957471 0.178959360555986 + Velocity (bohr/fs) + 1 0.012998394557734 0.036967460398360 0.000693683405686 + 1 0.007575557725704 0.053665700552180 0.011384321641580 + 1 0.048757280589478 0.034697111923602 0.084965528087989 + 1 0.044237188700210 0.024352400920505 0.072133264983994 + 6 0.009849607427260 0.006966211206137 0.005068299490394 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4190000000E+03, Etot,Ep,Ek (eV) = -0.2193412933E+03 -0.2196753012E+03 0.3340078954E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4190000000E+03 0.51680E+03 0.30000E+03 0.43735E+03 0.10000E+03 0.18268E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.861169402449325 0.721734963561050 0.682011637693865 1 1 1 + 1 0.715231829579668 0.793239592609480 0.757634725692867 1 1 1 + 1 0.868755799355725 0.887908067938329 0.746404659130493 1 1 1 + 1 0.860955715455858 0.750140882699649 0.864770623734900 1 1 1 + 6 0.824897640243437 0.786229476515722 0.762624797376937 1 1 1 + Force (eV/Angstrom) + 1 -0.019809208490907 0.151361342901108 -0.125705079851190 + 1 -0.195653031016408 0.064711342990421 -0.161211581198402 + 1 0.327789038251654 0.555327472690560 -0.101157099987771 + 1 0.541697965778036 -0.251291035036359 1.216760217268759 + 6 -0.658745657875827 -0.515905141188068 -0.824139670660482 + Velocity (bohr/fs) + 1 0.012606554201039 0.035431205714470 0.004096623426615 + 1 0.010411849540177 0.053010684392268 0.014100160029534 + 1 0.044330470978671 0.027404272124898 0.088016133731254 + 1 0.037543327236797 0.028254413253204 0.057045206273401 + 6 0.010585475780590 0.007428139808732 0.005558001764422 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4200000000E+03, Etot,Ep,Ek (eV) = -0.2193390342E+03 -0.2196262602E+03 0.2872260646E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4200000000E+03 0.44442E+03 0.30000E+03 0.43742E+03 0.10000E+03 0.18312E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.861845993213216 0.723537461005231 0.682288583853611 1 1 1 + 1 0.715876440054070 0.796013826508557 0.758458029548300 1 1 1 + 1 0.870944787716988 0.889092461018998 0.751110685917651 1 1 1 + 1 0.862683167279851 0.751756309214161 0.867206987195803 1 1 1 + 6 0.825484258284184 0.786643278285016 0.762952016067504 1 1 1 + Force (eV/Angstrom) + 1 -0.097370901922064 0.267205185987098 0.008747382340251 + 1 -0.239139649476098 0.121451340542209 -0.164903378192452 + 1 0.431272684656547 0.719502924619735 0.075623037123917 + 1 0.745689919967856 -0.189772333542411 1.605836494388357 + 6 -0.842995266826992 -0.914888975766390 -1.518850433811255 + Velocity (bohr/fs) + 1 0.013666353273295 0.031645610894410 0.005154410954537 + 1 0.014344196743008 0.051326993887101 0.017049605376474 + 1 0.037465373251006 0.015874464996431 0.088247068623180 + 1 0.025899947808842 0.032243473744603 0.031517107982434 + 6 0.011725321393220 0.008514135648600 0.007336369089362 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4210000000E+03, Etot,Ep,Ek (eV) = -0.2193385861E+03 -0.2196004665E+03 0.2618803900E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4210000000E+03 0.40520E+03 0.30000E+03 0.43710E+03 0.10000E+03 0.18352E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.862615786990363 0.725084190781661 0.682557157056179 1 1 1 + 1 0.716749953984022 0.798671807700931 0.759439178216097 1 1 1 + 1 0.872720963698461 0.889588148959867 0.755744326655257 1 1 1 + 1 0.863696847883454 0.753553384999345 0.868106250793006 1 1 1 + 6 0.826138594817252 0.787130573826480 0.763401245243168 1 1 1 + Force (eV/Angstrom) + 1 -0.139201157255855 0.320179240787728 0.093592708303276 + 1 -0.235905271548064 0.173540284459234 -0.147558360763584 + 1 0.450339805212875 0.705223484796979 0.275821965575211 + 1 0.810028266252566 -0.019272081614441 1.628626525272613 + 6 -0.885165210184120 -1.176631484708772 -1.843656937478539 + Velocity (bohr/fs) + 1 0.015805955702027 0.026333195089714 0.004228827826680 + 1 0.018640592819163 0.048659033860453 0.019875568416569 + 1 0.029491903217903 0.002988969995633 0.085068533575746 + 1 0.011829738413762 0.034134110956523 0.002264012935806 + 6 0.013037023102375 0.010101633452903 0.009888566483435 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4220000000E+03, Etot,Ep,Ek (eV) = -0.2193401226E+03 -0.2196053858E+03 0.2652631755E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4220000000E+03 0.41043E+03 0.30000E+03 0.43683E+03 0.10000E+03 0.18394E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.863518823523291 0.726324446350352 0.682736143716356 1 1 1 + 1 0.717849275436726 0.801163676870991 0.760561569119333 1 1 1 + 1 0.874066076333428 0.889408799980011 0.760113951780331 1 1 1 + 1 0.863935172875200 0.755368907939096 0.867446600005861 1 1 1 + 6 0.826864037388335 0.787712389127779 0.763998576873349 1 1 1 + Force (eV/Angstrom) + 1 -0.125727099681762 0.283636939817106 0.087696965832268 + 1 -0.183017606621928 0.216080893553765 -0.110052013570517 + 1 0.378198244876577 0.507085009439151 0.475074103829918 + 1 0.735374196589294 0.245766866458429 1.290030745228267 + 6 -0.801904080074731 -1.251582749109436 -1.736056960154189 + Velocity (bohr/fs) + 1 0.018202016944225 0.020872167396846 0.002589209739776 + 1 0.022429410529497 0.045135226266021 0.022205445345006 + 1 0.021998448452248 -0.007975377221248 0.078277287562134 + 1 -0.002147173628827 0.032085649302044 -0.024132875210234 + 6 0.014317535937227 0.011944687268254 0.012605627138550 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4230000000E+03, Etot,Ep,Ek (eV) = -0.2193424477E+03 -0.2196175916E+03 0.2751438500E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4230000000E+03 0.42572E+03 0.30000E+03 0.43672E+03 0.10000E+03 0.18436E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.864542205501386 0.727293205846401 0.682831187213766 1 1 1 + 1 0.719123780564216 0.803448714328613 0.761789301341968 1 1 1 + 1 0.875049179216666 0.888744071385471 0.764028837993446 1 1 1 + 1 0.863469600813109 0.756949183879383 0.865552137275166 1 1 1 + 6 0.827653897563438 0.788394745084668 0.764735367364752 1 1 1 + Force (eV/Angstrom) + 1 -0.059831606290589 0.167577113380680 -0.005623570448791 + 1 -0.089354632389310 0.245753556240945 -0.055776348210071 + 1 0.223403335829333 0.155063493624544 0.645883872080167 + 1 0.519352272603407 0.599595975537233 0.583458036043854 + 6 -0.587829344360050 -1.169988977140096 -1.162668345668542 + Velocity (bohr/fs) + 1 0.019880244962150 0.016791302194698 0.001846922435405 + 1 0.024892796552904 0.040958308189193 0.023705228399908 + 1 0.016557450019551 -0.013963973466548 0.068139131703419 + 1 -0.013495157030616 0.024440027937550 -0.041077061943613 + 6 0.015372366048406 0.013782699313095 0.014805806455575 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4240000000E+03, Etot,Ep,Ek (eV) = -0.2193426749E+03 -0.2196034831E+03 0.2608081698E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4240000000E+03 0.40354E+03 0.30000E+03 0.43639E+03 0.10000E+03 0.18476E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.865622858038592 0.728101561242133 0.682931613568895 1 1 1 + 1 0.720483815565854 0.805498517527255 0.763070422447925 1 1 1 + 1 0.875818441376859 0.887930916674232 0.767325486910790 1 1 1 + 1 0.862506906964198 0.757955529101634 0.863099190993493 1 1 1 + 6 0.828490978545714 0.789171087203381 0.765565555945726 1 1 1 + Force (eV/Angstrom) + 1 0.033136860220338 0.016145777163962 -0.137057399051803 + 1 0.029127654483285 0.260697657203867 0.009457035821625 + 1 0.014368136564549 -0.276417671877860 0.759621686149895 + 1 0.186787710295222 1.018061315596052 -0.425313522762206 + 6 -0.256208967967879 -1.022991815465030 -0.206367081965557 + Velocity (bohr/fs) + 1 0.020121677292430 0.015129677638574 0.003137356098358 + 1 0.025437500727398 0.036377867666817 0.024124149018124 + 1 0.014406999870938 -0.012866423335608 0.055427473714583 + 1 -0.019881620536426 0.009809629567637 -0.042507350820008 + 6 0.016013004757369 0.015447207147911 0.015844926452942 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4250000000E+03, Etot,Ep,Ek (eV) = -0.2193391247E+03 -0.2195630573E+03 0.2239326497E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4250000000E+03 0.34648E+03 0.30000E+03 0.43549E+03 0.10000E+03 0.18511E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.866671792114108 0.728894461968624 0.683163230683567 1 1 1 + 1 0.721815969700484 0.807298782037023 0.764342491319408 1 1 1 + 1 0.876573950417832 0.887382347783063 0.769895029180400 1 1 1 + 1 0.861365420713296 0.757987390361844 0.861053353007185 1 1 1 + 6 0.829348641001828 0.790029607082902 0.766412322161480 1 1 1 + Force (eV/Angstrom) + 1 0.122251780564703 -0.118292682155092 -0.243743490228460 + 1 0.147009510251136 0.262393254403482 0.078767950386965 + 1 -0.191882848838117 -0.656747018910746 0.797500476695794 + 1 -0.150129910880894 1.398572469987145 -1.420407066394112 + 6 0.080308852975712 -0.893880467660223 0.787401959341306 + Velocity (bohr/fs) + 1 0.018716313047910 0.016053513558868 0.006581391333957 + 1 0.023844482909634 0.031646934568414 0.023326225563332 + 1 0.016012476489081 -0.004426705451105 0.041344566489473 + 1 -0.020213160604731 -0.012046863269919 -0.025814304865886 + 6 0.016146515785161 0.016902144165309 0.015403911598204 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4260000000E+03, Etot,Ep,Ek (eV) = -0.2193363058E+03 -0.2195498335E+03 0.2135277027E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4260000000E+03 0.33038E+03 0.30000E+03 0.43444E+03 0.10000E+03 0.18544E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.867603707305136 0.729800591947440 0.683628158030581 1 1 1 + 1 0.723007406957052 0.808847884839488 0.765539163843737 1 1 1 + 1 0.877513128905741 0.887462414345617 0.771701207385042 1 1 1 + 1 0.860367638174671 0.756680544001134 0.860367122624630 1 1 1 + 6 0.830199852182760 0.790959933104129 0.767195835740315 1 1 1 + Force (eV/Angstrom) + 1 0.181272453704954 -0.193645728648528 -0.273067095346651 + 1 0.237826006601286 0.253372754493421 0.143915027999373 + 1 -0.325430563786940 -0.836299683689357 0.749948094813923 + 1 -0.307453452311087 1.531882160465514 -1.840633511040987 + 6 0.219555295821573 -0.763630139347312 1.215452620874434 + Velocity (bohr/fs) + 1 0.015971182489894 0.018874743520213 0.011255523976388 + 1 0.020363957739498 0.026982249274945 0.021312238607103 + 1 0.020691156794414 0.009076691197651 0.027349149053262 + 1 -0.016074690158835 -0.038550448969732 0.003679162637915 + 6 0.015918914053885 0.018160221482246 0.013883712628834 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4270000000E+03, Etot,Ep,Ek (eV) = -0.2193396421E+03 -0.2196010316E+03 0.2613894781E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4270000000E+03 0.40444E+03 0.30000E+03 0.43414E+03 0.10000E+03 0.18585E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.868362109274329 0.730892078794251 0.684354464040058 1 1 1 + 1 0.723971198171442 0.810154460318806 0.766598081515256 1 1 1 + 1 0.878763808145433 0.888342983409081 0.772789538462440 1 1 1 + 1 0.859664148773169 0.753907386550668 0.861442738811652 1 1 1 + 6 0.831033426309014 0.791951602152727 0.767881711026015 1 1 1 + Force (eV/Angstrom) + 1 0.197098528734379 -0.192017327544905 -0.205017334335849 + 1 0.276310125811735 0.237367743489218 0.196796816395284 + 1 -0.339088014537277 -0.736661029946480 0.632233675242559 + 1 -0.204580963658015 1.250413019934862 -1.367455570925564 + 6 0.073666497357006 -0.563412814182231 0.737171784193041 + Velocity (bohr/fs) + 1 0.012549123791154 0.022362753112601 0.015579409943487 + 1 0.015714013357089 0.022543899433425 0.018230776272550 + 1 0.026701188448449 0.023302845270491 0.014848435814186 + 1 -0.011443754097288 -0.063714052592740 0.032693726805866 + 6 0.015696353977786 0.019167468513655 0.012401639173541 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4280000000E+03, Etot,Ep,Ek (eV) = -0.2193440404E+03 -0.2196692213E+03 0.3251808178E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4280000000E+03 0.50314E+03 0.30000E+03 0.43483E+03 0.10000E+03 0.18635E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.868931849369968 0.732167363810446 0.685277011770137 1 1 1 + 1 0.724670506508399 0.811233828403449 0.767468626110988 1 1 1 + 1 0.880339060990686 0.889928681277800 0.773272698154434 1 1 1 + 1 0.859156483400112 0.749937339074832 0.863827277656137 1 1 1 + 6 0.831861082745891 0.792988530608861 0.768508368705433 1 1 1 + Force (eV/Angstrom) + 1 0.171804377272405 -0.123714399603658 -0.058813720866630 + 1 0.240486149871519 0.217690952017663 0.230806006319138 + 1 -0.237708366694453 -0.403376591883314 0.473018332901089 + 1 0.022558697903600 0.635899781611491 -0.350928150421125 + 6 -0.198341852538733 -0.329189381098887 -0.301315843591398 + Velocity (bohr/fs) + 1 0.009212696165673 0.025218290544122 0.017965547885760 + 1 0.011040010136025 0.018428262559378 0.014363455502754 + 1 0.031917843967513 0.033613561054038 0.004852327697269 + 1 -0.009797510313281 -0.080774222189946 0.048235114053633 + 6 0.015790984585682 0.019844967994010 0.012070817476229 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4290000000E+03, Etot,Ep,Ek (eV) = -0.2193440389E+03 -0.2196910408E+03 0.3470018625E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4290000000E+03 0.53691E+03 0.30000E+03 0.43585E+03 0.10000E+03 0.18689E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.869337139046269 0.733561067723852 0.686255855743727 1 1 1 + 1 0.725139622525352 0.812104823634540 0.768118244178962 1 1 1 + 1 0.882141847273698 0.891900489504933 0.773303086709660 1 1 1 + 1 0.858627224937350 0.745358611032165 0.866547723433902 1 1 1 + 6 0.832704672144371 0.794051903114508 0.769159231330530 1 1 1 + Force (eV/Angstrom) + 1 0.121824886468785 -0.022049913607941 0.117699408809421 + 1 0.131376443278082 0.195043000727015 0.244483732557658 + 1 -0.073631187808825 0.028412264995284 0.295585588311702 + 1 0.201994605095529 -0.064804897265641 0.633459751429206 + 6 -0.384519632822081 -0.132778438711171 -1.297823072930485 + Velocity (bohr/fs) + 1 0.006557057591826 0.026536610550524 0.017432974591273 + 1 0.007676814540476 0.014695418660648 0.010064845247656 + 1 0.034733657759260 0.037004809315921 -0.002099071475879 + 1 -0.011828412838905 -0.085939312293268 0.045679844839632 + 6 0.016233385865377 0.020195609029308 0.013284589737475 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4300000000E+03, Etot,Ep,Ek (eV) = -0.2193413303E+03 -0.2196633228E+03 0.3219925298E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4300000000E+03 0.49821E+03 0.30000E+03 0.43647E+03 0.10000E+03 0.18738E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.869625818459297 0.734975877720798 0.687122038343715 1 1 1 + 1 0.725482985569471 0.812789124534743 0.768533843457784 1 1 1 + 1 0.884015113016568 0.893845101632834 0.773050541996714 1 1 1 + 1 0.857904618097562 0.740841913961582 0.868661824231352 1 1 1 + 6 0.833579150316285 0.795125941819643 0.769914349133868 1 1 1 + Force (eV/Angstrom) + 1 0.071078270609339 0.068681696050503 0.268049463388524 + 1 -0.017949716618574 0.163857618799173 0.240016782205382 + 1 0.088417859462380 0.413847436090346 0.116985386581558 + 1 0.268748337888700 -0.662917503645059 1.285856252617749 + 6 -0.415055822684647 0.020954102419225 -1.917443912988934 + Velocity (bohr/fs) + 1 0.004812404969583 0.026114863894063 0.013944188862717 + 1 0.006650961780488 0.011449453605096 0.005682930994084 + 1 0.034599924305307 0.033004928967156 -0.005830441372109 + 1 -0.016085901012349 -0.079357653318656 0.028321188039535 + 6 0.016840276548007 0.020280485506342 0.015725029301349 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4310000000E+03, Etot,Ep,Ek (eV) = -0.2193386695E+03 -0.2196243499E+03 0.2856803841E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4310000000E+03 0.44202E+03 0.30000E+03 0.43653E+03 0.10000E+03 0.18783E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.869846462053953 0.736324945890350 0.687731645137212 1 1 1 + 1 0.725843530006006 0.813316581619028 0.768719699693338 1 1 1 + 1 0.885803745560353 0.895393580754773 0.772686019369206 1 1 1 + 1 0.856924766491585 0.736959758706468 0.869545108891827 1 1 1 + 6 0.834486970258488 0.796198297264764 0.770823496759208 1 1 1 + Force (eV/Angstrom) + 1 0.046846731165118 0.100505845767407 0.333071637462388 + 1 -0.170891304903208 0.120321287295509 0.223224733247885 + 1 0.206757605168171 0.671426366387589 -0.051659661617227 + 1 0.235194732371780 -1.091322952160787 1.575184322129392 + 6 -0.325646786492542 0.194014927093169 -2.087288386336672 + Velocity (bohr/fs) + 1 0.003745868959026 0.024584699779829 0.008507535980667 + 1 0.008358875680786 0.008879285852457 0.001493287149426 + 1 0.031930301598297 0.023189507519292 -0.006421259578951 + 1 -0.020643657413584 -0.063491970985486 0.002445396182712 + 6 0.017402481789568 0.020117320541527 0.018764685786735 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4320000000E+03, Etot,Ep,Ek (eV) = -0.2193388018E+03 -0.2196112657E+03 0.2724638994E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4320000000E+03 0.42158E+03 0.30000E+03 0.43638E+03 0.10000E+03 0.18825E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.870022264156751 0.737577810291728 0.688022437175699 1 1 1 + 1 0.726367650872890 0.813728867678772 0.768691886163477 1 1 1 + 1 0.887394470603696 0.896299373414008 0.772370945150118 1 1 1 + 1 0.855719787487933 0.734122213140374 0.868920633817542 1 1 1 + 6 0.835420949670713 0.797255067333707 0.771900317950612 1 1 1 + Force (eV/Angstrom) + 1 0.052854860323024 0.066786217215403 0.306836392980588 + 1 -0.264586838283778 0.058218312005516 0.198627839110623 + 1 0.238273121203752 0.735106399174953 -0.205456039902215 + 1 0.130219195852793 -1.299107227993024 1.521580154021293 + 6 -0.161627035548954 0.442012326200600 -1.820576606341810 + Velocity (bohr/fs) + 1 0.002844148916356 0.023071678734531 0.002720086774458 + 1 0.012297422337818 0.007264539962277 -0.002322027269028 + 1 0.027905359572961 0.010468559273141 -0.004095856564970 + 1 -0.023948530064388 -0.041872468509401 -0.025562327203580 + 6 0.017772330489211 0.019634565585426 0.021730818422120 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4330000000E+03, Etot,Ep,Ek (eV) = -0.2193402358E+03 -0.2196297248E+03 0.2894890745E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4330000000E+03 0.44792E+03 0.30000E+03 0.43649E+03 0.10000E+03 0.18870E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.870147473812011 0.738766747209993 0.688019526723630 1 1 1 + 1 0.727145033136238 0.814085427417835 0.768473946910673 1 1 1 + 1 0.888757121628666 0.896501525353952 0.772252532578735 1 1 1 + 1 0.854390163223761 0.732528167488534 0.866839708690262 1 1 1 + 6 0.836367912713565 0.798276330194607 0.773123387534847 1 1 1 + Force (eV/Angstrom) + 1 0.083579650557515 -0.029116746403534 0.194411767947176 + 1 -0.294798857180466 -0.019650111590151 0.169889137185517 + 1 0.190910364737592 0.628010774772504 -0.335137158666638 + 1 -0.030263657971089 -1.280973459525146 1.158066135204583 + 6 0.048601097214036 0.703908678219024 -1.181768124563844 + Velocity (bohr/fs) + 1 0.001610209406098 0.022730988918844 -0.001813296357282 + 1 0.017356612323194 0.006915721866144 -0.005654964473243 + 1 0.024023742986106 -0.001859730154436 0.000793370525637 + 1 -0.024852546846252 -0.018537730990018 -0.049797554848348 + 6 0.017858119001601 0.018764793038230 0.024009646556075 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4340000000E+03, Etot,Ep,Ek (eV) = -0.2193429984E+03 -0.2196563415E+03 0.3133431249E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4340000000E+03 0.48483E+03 0.30000E+03 0.43698E+03 0.10000E+03 0.18918E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.870192681381174 0.739983554554097 0.687830526154006 1 1 1 + 1 0.728204595612064 0.814460796160152 0.768093390498199 1 1 1 + 1 0.889937034064344 0.896102548050864 0.772454911870475 1 1 1 + 1 0.853089507204304 0.732160264184884 0.863650287582975 1 1 1 + 6 0.837310971590929 0.799241047501461 0.774441389509356 1 1 1 + Force (eV/Angstrom) + 1 0.114000666484914 -0.143383044015342 0.050351427560180 + 1 -0.248198124748847 -0.110207874041136 0.138830579646434 + 1 0.063994896738452 0.365855326821121 -0.436928634343626 + 1 -0.231786658836604 -0.979191079356503 0.472631733411551 + 6 0.302795083425853 0.865943240562828 -0.217758131267940 + Velocity (bohr/fs) + 1 -0.000176744335111 0.024291109635629 -0.004026980971566 + 1 0.022267579684965 0.008090182038712 -0.008447083957794 + 1 0.021718331609777 -0.010848443074267 0.007776079521812 + 1 -0.022482514238682 0.001903624398813 -0.064545894666424 + 6 0.017591403625993 0.017573250081207 0.025071909584423 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4350000000E+03, Etot,Ep,Ek (eV) = -0.2193443218E+03 -0.2196511051E+03 0.3067833982E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4350000000E+03 0.47468E+03 0.30000E+03 0.43735E+03 0.10000E+03 0.18966E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.870128767997159 0.741337607538205 0.687593329412039 1 1 1 + 1 0.729501732277450 0.814941655410847 0.767579946045257 1 1 1 + 1 0.891055690856999 0.895353375584722 0.773075517392995 1 1 1 + 1 0.852010716389026 0.732729638418439 0.860008465390306 1 1 1 + 6 0.838229706694080 0.800136202886683 0.775776884170858 1 1 1 + Force (eV/Angstrom) + 1 0.122180279231203 -0.238364567091367 -0.078473773889835 + 1 -0.142108466089777 -0.205177719921709 0.102344595857862 + 1 -0.112458553599676 0.014182645653992 -0.506311478321249 + 1 -0.451676437510500 -0.369149641693142 -0.499787574533692 + 6 0.588593376594123 0.794025688374472 0.987244336959322 + Velocity (bohr/fs) + 1 -0.002312809459751 0.027743707202411 -0.003772637154643 + 1 0.025797586282575 0.010942588976263 -0.010628317840830 + 1 0.022156646084807 -0.014285578346046 0.016306921426589 + 1 -0.016301144782061 0.014098272792795 -0.064300292105323 + 6 0.016914825390301 0.016313306858228 0.024487857128298 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4360000000E+03, Etot,Ep,Ek (eV) = -0.2193413433E+03 -0.2195983129E+03 0.2569695914E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4360000000E+03 0.39760E+03 0.30000E+03 0.43696E+03 0.10000E+03 0.19005E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.869947904169430 0.742919822072301 0.687431247432734 1 1 1 + 1 0.730934894562270 0.815618909902545 0.766968537780374 1 1 1 + 1 0.892281992498936 0.894590627550470 0.774180762109503 1 1 1 + 1 0.851364268339004 0.733652361119235 0.856845037738662 1 1 1 + 6 0.839101159614730 0.800967573545469 0.777033072695443 1 1 1 + Force (eV/Angstrom) + 1 0.092646163620788 -0.282103515281558 -0.152834995734406 + 1 0.000077946813844 -0.294914560398280 0.054113247002603 + 1 -0.289044536094040 -0.333354564532159 -0.545336132550393 + 1 -0.641834228104025 0.423440302856868 -1.551456033944733 + 6 0.846125668969778 0.479575390848581 2.197144624046371 + Velocity (bohr/fs) + 1 -0.004255740423276 0.032450918937355 -0.001680636911695 + 1 0.027082137150724 0.015465518105259 -0.012043352151060 + 1 0.025787915934835 -0.011398927170131 0.025818221240310 + 1 -0.006411227586756 0.013607257789219 -0.045748457108954 + 6 0.015825850466237 0.015346623072421 0.022070854483966 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4370000000E+03, Etot,Ep,Ek (eV) = -0.2193367170E+03 -0.2195452251E+03 0.2085081122E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4370000000E+03 0.32262E+03 0.30000E+03 0.43581E+03 0.10000E+03 0.19038E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.869678359827855 0.744772064891595 0.687415458461423 1 1 1 + 1 0.732367982236731 0.816578455357349 0.766305332545574 1 1 1 + 1 0.893784966341677 0.894146965087818 0.775808000253077 1 1 1 + 1 0.851332181282760 0.734169768562793 0.855166657205231 1 1 1 + 6 0.839904642575320 0.801760419524817 0.778112762813444 1 1 1 + Force (eV/Angstrom) + 1 0.023080329821327 -0.263900764973766 -0.160742982038916 + 1 0.139419571520953 -0.367707684769929 -0.013513189347376 + 1 -0.396159919528585 -0.555092574752793 -0.559636208937931 + 1 -0.724330524684221 0.984684995797716 -2.192672783039281 + 6 0.964871141008458 0.193714703726433 2.921809359820063 + Velocity (bohr/fs) + 1 -0.005302392708833 0.037389084873736 0.001155421603295 + 1 0.025820495221967 0.021458398963717 -0.012410546748205 + 1 0.031985034573960 -0.003363643275578 0.035811799999124 + 1 0.005944624720023 0.000871906372704 -0.011885848235617 + 6 0.014451274642682 0.014835585018050 0.018185485747066 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4380000000E+03, Etot,Ep,Ek (eV) = -0.2193380617E+03 -0.2195569239E+03 0.2188622232E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4380000000E+03 0.33864E+03 0.30000E+03 0.43484E+03 0.10000E+03 0.19071E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.869386723092722 0.746876912400898 0.687553531988970 1 1 1 + 1 0.733667618090206 0.817889969044358 0.765655062078153 1 1 1 + 1 0.895667142774743 0.894234634877218 0.777970919796025 1 1 1 + 1 0.851993420324568 0.733744639715690 0.855587093735508 1 1 1 + 6 0.840630616655938 0.802537704245171 0.778957741619906 1 1 1 + Force (eV/Angstrom) + 1 -0.081842579210693 -0.182613017013941 -0.099577615148579 + 1 0.244163117928359 -0.413514706529566 -0.104049142739017 + 1 -0.378400552626141 -0.567580033418584 -0.549727393374510 + 1 -0.644424189928478 0.891549585006478 -1.999188794366394 + 6 0.868697757418814 0.266077962649257 2.749822103972125 + Velocity (bohr/fs) + 1 -0.004770935815960 0.041427439934443 0.003509810299605 + 1 0.022351300859721 0.028523921965935 -0.011347290790873 + 1 0.038990305919952 0.006790020041470 0.045845094151028 + 1 0.018323901131191 -0.016097113890754 0.026026140369839 + 6 0.013059566239489 0.014486594959335 0.013880625878021 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4390000000E+03, Etot,Ep,Ek (eV) = -0.2193429878E+03 -0.2196147523E+03 0.2717644604E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4390000000E+03 0.42049E+03 0.30000E+03 0.43470E+03 0.10000E+03 0.19113E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.869173425726379 0.749156556313536 0.687786920786288 1 1 1 + 1 0.734733542045489 0.819597297250009 0.765104387007699 1 1 1 + 1 0.897911522607655 0.894865589861005 0.780660036062226 1 1 1 + 1 0.853271499460599 0.732466123397083 0.857921145278315 1 1 1 + 6 0.841286807542355 0.803293614707354 0.779581824990341 1 1 1 + Force (eV/Angstrom) + 1 -0.206871890985290 -0.056081932663851 0.010882104104810 + 1 0.280453289284756 -0.424722488847687 -0.214494841830557 + 1 -0.222354943171649 -0.361956913569551 -0.508803509318444 + 1 -0.432920254390848 0.232272909100349 -1.126195732509861 + 6 0.586534298707605 0.606266934680436 1.831541894399051 + Velocity (bohr/fs) + 1 -0.002159747564111 0.043586242186201 0.004311989269963 + 1 0.017606570890654 0.036105097635261 -0.008466318771560 + 1 0.044423652200782 0.015196927925193 0.055418647757313 + 1 0.028067607964770 -0.026261176993597 0.054292708905705 + 6 0.011955021609155 0.013824471095248 0.010403296621354 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4400000000E+03, Etot,Ep,Ek (eV) = -0.2193439772E+03 -0.2196483507E+03 0.3043735345E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4400000000E+03 0.47095E+03 0.30000E+03 0.43506E+03 0.10000E+03 0.19161E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.869158145254377 0.751489881613634 0.688009893279833 1 1 1 + 1 0.735531017304881 0.821711168015877 0.764759025487717 1 1 1 + 1 0.900368739646619 0.895843008463260 0.783836176883888 1 1 1 + 1 0.854963968023164 0.730965276437613 0.861333186587196 1 1 1 + 6 0.841895881653665 0.804000823255805 0.780058779117478 1 1 1 + Force (eV/Angstrom) + 1 -0.328529921802852 0.084408383572992 0.135388039890739 + 1 0.233854398202010 -0.398194737587403 -0.331260104596696 + 1 0.025709693204457 -0.023495734572146 -0.426774526501982 + 1 -0.174988716532970 -0.524491837366239 -0.105837771939654 + 6 0.245641715738393 0.859959235513737 0.720636770759783 + Velocity (bohr/fs) + 1 0.002682527652030 0.043330052408874 0.002989094434320 + 1 0.012955074931724 0.043547716609132 -0.003530407857458 + 1 0.046202149018582 0.018683034547381 0.063880192390542 + 1 0.033565651627052 -0.023618293760422 0.065435452844100 + 6 0.011323386575842 0.012711581754799 0.008466151800783 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4410000000E+03, Etot,Ep,Ek (eV) = -0.2193417553E+03 -0.2196368758E+03 0.2951205207E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4410000000E+03 0.45663E+03 0.30000E+03 0.43528E+03 0.10000E+03 0.19206E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.869457332226469 0.753742411567919 0.688103272917325 1 1 1 + 1 0.736104648128767 0.824206189091263 0.764730744731191 1 1 1 + 1 0.902801347476577 0.896842917082732 0.787420824467484 1 1 1 + 1 0.856823935041064 0.729966470834498 0.864846535361309 1 1 1 + 6 0.842485223167063 0.804638950582595 0.780477843909350 1 1 1 + Force (eV/Angstrom) + 1 -0.417516866728058 0.195166906917228 0.218133065519867 + 1 0.107470990012848 -0.333674013050251 -0.436957671425101 + 1 0.289389838999279 0.325890239673862 -0.301944226923603 + 1 0.062698280522995 -1.059101958348866 0.701603269482338 + 6 -0.041816063632096 0.873054161601597 -0.187859447390758 + Velocity (bohr/fs) + 1 0.009429915852627 0.040801520626107 -0.000208217278537 + 1 0.009868063590866 0.050166875954569 0.003417498945579 + 1 0.043352329277663 0.015948121473543 0.070470862565666 + 1 0.034581227559582 -0.009295972083002 0.060047237050882 + 6 0.011168679614426 0.011396196600917 0.008061765208821 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4420000000E+03, Etot,Ep,Ek (eV) = -0.2193393234E+03 -0.2196111687E+03 0.2718453143E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4420000000E+03 0.42062E+03 0.30000E+03 0.43513E+03 0.10000E+03 0.19248E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.870156164567926 0.755808128588838 0.687987856512099 1 1 1 + 1 0.736575408178027 0.827020601513010 0.765120717999615 1 1 1 + 1 0.904956952583259 0.897530884950619 0.791294491781090 1 1 1 + 1 0.858623887531468 0.729981433122143 0.867688312469401 1 1 1 + 6 0.843077923798710 0.805206944761709 0.780911999602734 1 1 1 + Force (eV/Angstrom) + 1 -0.450067171417532 0.241546200594361 0.211588162438062 + 1 -0.064685922533578 -0.237164575413056 -0.511760634597911 + 1 0.494957401425933 0.579155672776532 -0.144976653011256 + 1 0.250914584160607 -1.292356304116138 1.194331853032650 + 6 -0.231693897085678 0.711883908563994 -0.749961661409977 + Velocity (bohr/fs) + 1 0.017276509916166 0.036851804718245 -0.004094697305853 + 1 0.009481107351781 0.055329648069475 0.011997886666777 + 1 0.036258544549178 0.007762715136373 0.074512899497171 + 1 0.031744853520779 0.011971061001605 0.042900041363672 + 6 0.011376278091372 0.010193203011377 0.008773586574753 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4430000000E+03, Etot,Ep,Ek (eV) = -0.2193389102E+03 -0.2196081090E+03 0.2691987204E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4430000000E+03 0.41652E+03 0.30000E+03 0.43494E+03 0.10000E+03 0.19290E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.871285799291979 0.757642638613710 0.687669908817555 1 1 1 + 1 0.737108085317263 0.830062026857814 0.766000546371243 1 1 1 + 1 0.906638786570075 0.897664487471351 0.795306930130453 1 1 1 + 1 0.860183665648915 0.731233433368416 0.869386880206600 1 1 1 + 6 0.843689236588703 0.805717752730066 0.781406400323590 1 1 1 + Force (eV/Angstrom) + 1 -0.417097013632330 0.214037573605181 0.098682786125988 + 1 -0.231687639407367 -0.120074940314596 -0.540824769729841 + 1 0.592118078621222 0.673474859936603 0.018829035477894 + 1 0.376839023357166 -1.240298435203315 1.366369128348423 + 6 -0.322858263699505 0.477591938894689 -0.947319287325098 + Velocity (bohr/fs) + 1 0.025119306748932 0.032731418933233 -0.006900846423460 + 1 0.012161565877375 0.058560589788230 0.021517668061811 + 1 0.026426828388759 -0.003566312219644 0.075653802399191 + 1 0.026067331213381 0.034876869279286 0.019740577570456 + 6 0.011797192136562 0.009290371634971 0.010061850223290 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4440000000E+03, Etot,Ep,Ek (eV) = -0.2193404222E+03 -0.2196373620E+03 0.2969397512E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4440000000E+03 0.45945E+03 0.30000E+03 0.43519E+03 0.10000E+03 0.19336E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.872814677503799 0.759272272783310 0.687257502379773 1 1 1 + 1 0.737862532879701 0.833218387424875 0.767398049912630 1 1 1 + 1 0.907753847649983 0.897153442720065 0.799301345407126 1 1 1 + 1 0.861382735055690 0.733672642002567 0.869777565224551 1 1 1 + 6 0.844326484844423 0.806190195351286 0.781976899969802 1 1 1 + Force (eV/Angstrom) + 1 -0.327421376244114 0.129832111125677 -0.093345954742849 + 1 -0.352126111662700 0.002098509813832 -0.518948533938886 + 1 0.565239733594943 0.592676655515120 0.172451525021455 + 1 0.438308205033071 -0.922831906605730 1.228334253583885 + 6 -0.327747924198599 0.203432645506531 -0.790011899100477 + Velocity (bohr/fs) + 1 0.031852871823144 0.029621396493669 -0.006949113735452 + 1 0.017441687815937 0.059627590929910 0.031102458177404 + 1 0.015959465528860 -0.015017625899781 0.073923824847169 + 1 0.018694985570797 0.054440629044830 -0.003726410361726 + 6 0.012291012739455 0.008773462977923 0.011380512648984 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4450000000E+03, Etot,Ep,Ek (eV) = -0.2193431627E+03 -0.2196760864E+03 0.3329236540E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4450000000E+03 0.51512E+03 0.30000E+03 0.43599E+03 0.10000E+03 0.19387E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.874656962064619 0.760777632208244 0.686934446292923 1 1 1 + 1 0.738954034058826 0.836372739307266 0.769292288783903 1 1 1 + 1 0.908327863660544 0.896075090394444 0.803130690817390 1 1 1 + 1 0.862162257712489 0.736995181413429 0.868992493918394 1 1 1 + 6 0.844990061356258 0.806646296063381 0.782610861911507 1 1 1 + Force (eV/Angstrom) + 1 -0.204410252046323 0.025249486803631 -0.303603015229366 + 1 -0.392523472865264 0.112293404384065 -0.447747760784716 + 1 0.414649004057824 0.347479410386492 0.293443131741826 + 1 0.425327518038188 -0.339196557269234 0.759103170223951 + 6 -0.247253471081384 -0.141220364144159 -0.301385937523745 + Velocity (bohr/fs) + 1 0.036662857615720 0.028218809202785 -0.003359032205172 + 1 0.024176439439380 0.058593008831350 0.039845442227269 + 1 0.007097166531025 -0.023520575102572 0.069710185490908 + 1 0.010884100815245 0.065854653067017 -0.021701170160949 + 6 0.012727448083851 0.008726242851737 0.012208901231359 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4460000000E+03, Etot,Ep,Ek (eV) = -0.2193447068E+03 -0.2196835051E+03 0.3387983786E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4460000000E+03 0.52421E+03 0.30000E+03 0.43687E+03 0.10000E+03 0.19440E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.876694907249455 0.762258822931782 0.686901997721197 1 1 1 + 1 0.740421257036993 0.839419604420502 0.771615109907777 1 1 1 + 1 0.908504979407693 0.894664132254838 0.806679153709800 1 1 1 + 1 0.862534658677703 0.740642398326495 0.867480812285742 1 1 1 + 6 0.845673499939615 0.807113741121668 0.783269034429593 1 1 1 + Force (eV/Angstrom) + 1 -0.076237023748844 -0.061827493847151 -0.461950029404445 + 1 -0.334255978567733 0.194809220902395 -0.334514607356993 + 1 0.163567312643773 -0.018875549387819 0.365988949353109 + 1 0.335817779352988 0.480099564762539 -0.027125140600801 + 6 -0.093557254978450 -0.589400868859866 0.459795111419910 + Velocity (bohr/fs) + 1 0.039201084636251 0.028549627613803 0.003564774263407 + 1 0.030749570200645 0.055815514628459 0.046920370976662 + 1 0.001867668847123 -0.026492530546197 0.063746157079451 + 1 0.004000158846043 0.064580299628594 -0.028321317846191 + 6 0.012986128928493 0.009280796165983 0.012088666110310 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4470000000E+03, Etot,Ep,Ek (eV) = -0.2193421338E+03 -0.2196406773E+03 0.2985434678E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4470000000E+03 0.46193E+03 0.30000E+03 0.43712E+03 0.10000E+03 0.19486E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.878805826189229 0.763799194669512 0.687311725753199 1 1 1 + 1 0.742208428416442 0.842279998975906 0.774258126991310 1 1 1 + 1 0.908525529218740 0.893271241710839 0.809877293536237 1 1 1 + 1 0.862585616292566 0.743830065977767 0.865995094722325 1 1 1 + 6 0.846364454053014 0.807628533228963 0.783890271234102 1 1 1 + Force (eV/Angstrom) + 1 0.033327572816999 -0.105169735973219 -0.516953183325350 + 1 -0.181628044018822 0.239505472977501 -0.191565906206702 + 1 -0.131688833415393 -0.415836381612864 0.385104487089612 + 1 0.204825453922449 1.356379020282366 -0.932587072128753 + 6 0.070303153242720 -1.070826951621995 1.260089615552761 + Velocity (bohr/fs) + 1 0.039589165822797 0.030059982132239 0.012418159987518 + 1 0.035415322832234 0.051887490426919 0.051678342600364 + 1 0.001579353854142 -0.022560913657036 0.056953126041038 + 1 -0.000889520767911 0.047970840106918 -0.019641499154268 + 6 0.013003779167228 0.010540935891826 0.010783245829074 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4480000000E+03, Etot,Ep,Ek (eV) = -0.2193379279E+03 -0.2195889254E+03 0.2509974693E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4480000000E+03 0.38836E+03 0.30000E+03 0.43663E+03 0.10000E+03 0.19525E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.880884844118027 0.765440234431287 0.688216279173966 1 1 1 + 1 0.744169453387261 0.844911139911059 0.777084510145639 1 1 1 + 1 0.908672131021132 0.892276387982999 0.812706812985267 1 1 1 + 1 0.862440515853943 0.745719413398750 0.865402045538575 1 1 1 + 6 0.847049760657192 0.808229345732286 0.784410284019553 1 1 1 + Force (eV/Angstrom) + 1 0.106306230559828 -0.090532008353710 -0.435680461206201 + 1 0.042084517259490 0.245199434378557 -0.033401196900776 + 1 -0.386996260899579 -0.716942498331170 0.365435124460133 + 1 0.120443111768886 1.905239851239408 -1.485867087630014 + 6 0.114657097785060 -1.338973570643094 1.595873769861442 + Velocity (bohr/fs) + 1 0.038326291306355 0.031829945706652 0.021033958770408 + 1 0.036677380869880 0.047503727608094 0.053712987612399 + 1 0.006270439908005 -0.012315847307417 0.050165103899661 + 1 -0.003831311170216 0.018472142402066 0.002231457491485 + 6 0.012863391349878 0.012370013402756 0.008615523500178 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4490000000E+03, Etot,Ep,Ek (eV) = -0.2193389431E+03 -0.2195869990E+03 0.2480559036E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4490000000E+03 0.38381E+03 0.30000E+03 0.43611E+03 0.10000E+03 0.19563E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.882862106174993 0.767167931046477 0.689537864079494 1 1 1 + 1 0.746090195237122 0.847307576990322 0.779942864783606 1 1 1 + 1 0.909189163998778 0.891967788565803 0.815186539487156 1 1 1 + 1 0.862180127780913 0.745785073336052 0.866231262012539 1 1 1 + 6 0.847725856763871 0.808937719066648 0.784802098972960 1 1 1 + Force (eV/Angstrom) + 1 0.135358883416495 -0.019538616181371 -0.220798347375011 + 1 0.280030150681257 0.225510684696160 0.122829879903562 + 1 -0.516141654129403 -0.805094335222098 0.339011380405352 + 1 0.148433948289612 1.789095512373631 -1.267573861284502 + 6 -0.047816441892999 -1.188478346204671 1.035599037280946 + Velocity (bohr/fs) + 1 0.036140626327151 0.032825445244533 0.026971277226915 + 1 0.033764114915097 0.043246536300294 0.052904177696233 + 1 0.014438589955775 0.001449741566457 0.043793956529346 + 1 -0.006263086134387 -0.014940125065199 0.027134097989850 + 6 0.012812658212683 0.014288390222061 0.006618193145364 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4500000000E+03, Etot,Ep,Ek (eV) = -0.2193430931E+03 -0.2196199694E+03 0.2768763096E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4500000000E+03 0.42840E+03 0.30000E+03 0.43603E+03 0.10000E+03 0.19606E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.884709803284360 0.768914329941988 0.691070796224196 1 1 1 + 1 0.747742893417564 0.849488156201164 0.782683647182856 1 1 1 + 1 0.910200245572893 0.892429822022665 0.817341765737347 1 1 1 + 1 0.861777659363787 0.744138218656938 0.868273794796238 1 1 1 + 6 0.848405794004043 0.809741563828821 0.785110723417221 1 1 1 + Force (eV/Angstrom) + 1 0.128065702635182 0.088001530655415 0.077964921270538 + 1 0.452050499430611 0.209003338324382 0.261229492864956 + 1 -0.480634283226564 -0.645278084467851 0.333753857989799 + 1 0.239223272144233 1.115485701011051 -0.433838248779641 + 6 -0.336670286675503 -0.767293460912068 -0.231470230821495 + Velocity (bohr/fs) + 1 0.033758164568724 0.032206253702659 0.028263089736216 + 1 0.027143039110754 0.039316709328321 0.049430672119928 + 1 0.023453619980364 0.014567183932716 0.037709340522543 + 1 -0.009769131325175 -0.041209706689508 0.042521990776581 + 6 0.013104489848529 0.015772852606335 0.006007846395832 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4510000000E+03, Etot,Ep,Ek (eV) = -0.2193436765E+03 -0.2196298333E+03 0.2861567686E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4510000000E+03 0.44276E+03 0.30000E+03 0.43610E+03 0.10000E+03 0.19650E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.886434916447757 0.770576494146578 0.692529100677799 1 1 1 + 1 0.748962890782269 0.851468678305338 0.785174381822399 1 1 1 + 1 0.911671388239043 0.893509512917970 0.819177524213941 1 1 1 + 1 0.861146207447848 0.741423625808356 0.870731595706797 1 1 1 + 6 0.849112776240931 0.810607045895954 0.785437942052535 1 1 1 + Force (eV/Angstrom) + 1 0.109849878476308 0.193888209504007 0.371351893306699 + 1 0.497066718170342 0.218939741274741 0.375175846166541 + 1 -0.319756195755221 -0.319689385397187 0.353123761647305 + 1 0.295634325204556 0.292599339506031 0.485038356834608 + 6 -0.577783458775157 -0.388897171789483 -1.577342419890089 + Velocity (bohr/fs) + 1 0.031606411073624 0.029656789599521 0.024199383518838 + 1 0.018559043557828 0.035446311210932 0.043674901917051 + 1 0.030692502791436 0.023294532163714 0.031497089471748 + 1 -0.014606484553994 -0.053944694003816 0.042058927319610 + 6 0.013798575008332 0.016650419967236 0.007380764407233 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4520000000E+03, Etot,Ep,Ek (eV) = -0.2193415781E+03 -0.2196042401E+03 0.2626620025E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4520000000E+03 0.40641E+03 0.30000E+03 0.43580E+03 0.10000E+03 0.19691E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.888054881774606 0.772053069381529 0.693631948678282 1 1 1 + 1 0.749707097998091 0.853239632220193 0.787305999737406 1 1 1 + 1 0.913448600176024 0.894895209133516 0.820675274127524 1 1 1 + 1 0.860231775612992 0.738428958116260 0.872725119964791 1 1 1 + 6 0.849866172290869 0.811503768387770 0.785891869881547 1 1 1 + Force (eV/Angstrom) + 1 0.127103685561976 0.243086886262366 0.532734614301717 + 1 0.387594837515101 0.267200027910448 0.465237375348546 + 1 -0.103323690842310 0.053869103499566 0.378139992356952 + 1 0.281265450620471 -0.397308518902328 1.156243493021259 + 6 -0.683743782789035 -0.170611078443030 -2.523326222479455 + Velocity (bohr/fs) + 1 0.029463358242809 0.025704704220353 0.016022654220441 + 1 0.010557997197040 0.031049571230454 0.036074045855942 + 1 0.034518917271899 0.025698661048294 0.024883401830242 + 1 -0.019824075193308 -0.052997684389387 0.027214863974230 + 6 0.014756094556382 0.017075095764351 0.010493238126212 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4530000000E+03, Etot,Ep,Ek (eV) = -0.2193396781E+03 -0.2195744693E+03 0.2347911817E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4530000000E+03 0.36329E+03 0.30000E+03 0.43507E+03 0.10000E+03 0.19727E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.889553183994137 0.773296962882662 0.694224865371380 1 1 1 + 1 0.750080301083668 0.854754823404584 0.788992294415125 1 1 1 + 1 0.915324713110501 0.896229342072268 0.821811070048442 1 1 1 + 1 0.859048117684867 0.735814592448927 0.873611892868126 1 1 1 + 6 0.850674494032476 0.812414196205654 0.786548498549041 1 1 1 + Force (eV/Angstrom) + 1 0.197490864618664 0.214788477568129 0.517290356319072 + 1 0.196418871736803 0.323337226260649 0.530101372765567 + 1 0.080213225814311 0.348731837420240 0.372301913016159 + 1 0.207298787327128 -0.843352792869869 1.482021239051337 + 6 -0.673580885597753 -0.051704725028011 -2.892936398789870 + Velocity (bohr/fs) + 1 0.026527663764210 0.021563592865478 0.006526029871921 + 1 0.005276066798877 0.025708640658723 0.027072014042567 + 1 0.034727932686800 0.022057462024221 0.018096263361998 + 1 -0.024242742527634 -0.041776908930420 0.003353898955815 + 6 0.015786325898370 0.017243837049240 0.014604268919973 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4540000000E+03, Etot,Ep,Ek (eV) = -0.2193392609E+03 -0.2195719190E+03 0.2326581538E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4540000000E+03 0.35998E+03 0.30000E+03 0.43432E+03 0.10000E+03 0.19763E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.890862448797873 0.774335261766444 0.694322633935156 1 1 1 + 1 0.750265492860478 0.855960517570973 0.790171178313059 1 1 1 + 1 0.917124046286331 0.897229670379203 0.822590500161414 1 1 1 + 1 0.857666034239039 0.734007480488617 0.873080081343653 1 1 1 + 6 0.851536925071994 0.813328777505963 0.787437519139736 1 1 1 + Force (eV/Angstrom) + 1 0.326560326630063 0.103837702329173 0.313039622226989 + 1 -0.032743626187477 0.369026942548728 0.569508550544883 + 1 0.202042673560952 0.527400331083537 0.325300027664982 + 1 0.098836450523218 -1.050941402424829 1.505962669111486 + 6 -0.587983231992381 0.044106706576409 -2.711468749117985 + Velocity (bohr/fs) + 1 0.021788045715182 0.018681877456081 -0.000983631433472 + 1 0.003795756934232 0.019446768219945 0.017126934007555 + 1 0.032175156970489 0.014133557053641 0.011787019524177 + 1 -0.027011487495662 -0.024644554099219 -0.023669992407903 + 6 0.016743873435919 0.017249604067941 0.018858102929661 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4550000000E+03, Etot,Ep,Ek (eV) = -0.2193402418E+03 -0.2196038058E+03 0.2635640070E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4550000000E+03 0.40780E+03 0.30000E+03 0.43406E+03 0.10000E+03 0.19804E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.891859131445639 0.775274167643120 0.694120762303721 1 1 1 + 1 0.750482026697035 0.856812980717220 0.790804931048214 1 1 1 + 1 0.918729985074203 0.897725173331966 0.823058554471225 1 1 1 + 1 0.856189344963066 0.733206325169640 0.871106768756327 1 1 1 + 6 0.852446589280603 0.814239815678821 0.788544354210410 1 1 1 + Force (eV/Angstrom) + 1 0.464369550353530 -0.043246852515594 0.027107074641744 + 1 -0.220637112239897 0.372347313315037 0.578672613704310 + 1 0.231615938822375 0.560103030498938 0.226053608625387 + 1 -0.024535310843272 -1.003866913237691 1.247427672469397 + 6 -0.446491868081058 0.110891473606496 -2.081162803625953 + Velocity (bohr/fs) + 1 0.014634726377173 0.018133882355263 -0.004059982466956 + 1 0.006087380235888 0.012741639288164 0.006742566486775 + 1 0.028253066494040 0.004297971051723 0.006800473000483 + 1 -0.027683481050054 -0.006060479217145 -0.048572175203975 + 6 0.017529056742039 0.017131957946202 0.022495787671739 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4560000000E+03, Etot,Ep,Ek (eV) = -0.2193427250E+03 -0.2196523383E+03 0.3096132800E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4560000000E+03 0.47906E+03 0.30000E+03 0.43451E+03 0.10000E+03 0.19852E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.892411321534512 0.776254469223119 0.693892943895710 1 1 1 + 1 0.750909753439181 0.857309034598547 0.790884780818305 1 1 1 + 1 0.920114222070369 0.897684548045741 0.823310231228140 1 1 1 + 1 0.854736140782298 0.733366066991127 0.867939423705530 1 1 1 + 6 0.853392120542479 0.815141945849820 0.789818370774128 1 1 1 + Force (eV/Angstrom) + 1 0.560765320650425 -0.179822327077623 -0.234181904914823 + 1 -0.328587877132570 0.319651340261041 0.554062860479309 + 1 0.164970279716780 0.453298549726076 0.078275786439680 + 1 -0.143123169147570 -0.674091754619538 0.719709145654106 + 6 -0.254297314659921 0.080684561136041 -1.124159805721189 + Velocity (bohr/fs) + 1 0.005363212795226 0.020151362188221 -0.002187158553088 + 1 0.011054674874421 0.006483072638259 -0.003502107292940 + 1 0.024666265756301 -0.004867424430162 0.004048060416012 + 1 -0.026167146060062 0.009115296204237 -0.066363332487424 + 6 0.018060967048395 0.016986548642178 0.024928679293209 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4570000000E+03, Etot,Ep,Ek (eV) = -0.2193443567E+03 -0.2196825811E+03 0.3382243829E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4570000000E+03 0.52332E+03 0.30000E+03 0.43540E+03 0.10000E+03 0.19904E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.892426749443080 0.777406895969913 0.693889283411238 1 1 1 + 1 0.751652003100017 0.857499119576277 0.790434283974466 1 1 1 + 1 0.921340550216316 0.897210027315345 0.823486982735139 1 1 1 + 1 0.853419933490414 0.734171046573598 0.864083176121035 1 1 1 + 6 0.854358079713537 0.816037594564697 0.791182692005223 1 1 1 + Force (eV/Angstrom) + 1 0.580341708371009 -0.271426442392941 -0.390896184662796 + 1 -0.340468201816133 0.211887577654624 0.495288232430717 + 1 0.015006447567048 0.235707658453022 -0.104691376539645 + 1 -0.233726459492784 -0.051389379365058 -0.035907480033289 + 6 -0.023805944094839 -0.121003880692934 0.030310105944016 + Velocity (bohr/fs) + 1 -0.004957174909141 0.024232541370903 0.003466165864236 + 1 0.017105744541949 0.001675734173651 -0.012992636964044 + 1 0.023038522208945 -0.011098926838155 0.004286968006920 + 1 -0.022758846772702 0.015676684737042 -0.072547764028566 + 6 0.018272051912725 0.017017151656816 0.025758928879311 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4580000000E+03, Etot,Ep,Ek (eV) = -0.2193429632E+03 -0.2196717620E+03 0.3287988215E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4580000000E+03 0.50874E+03 0.30000E+03 0.43613E+03 0.10000E+03 0.19955E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.891886676736267 0.778819130953139 0.694259787092461 1 1 1 + 1 0.752720147475810 0.857486386665715 0.789509699340729 1 1 1 + 1 0.922552514254467 0.896509888216612 0.823763944382567 1 1 1 + 1 0.852327448171649 0.735025215851467 0.860261299023733 1 1 1 + 6 0.855325951235358 0.816942963619281 0.792544578400968 1 1 1 + Force (eV/Angstrom) + 1 0.509759363591396 -0.301988855890563 -0.406523019771793 + 1 -0.262790447687964 0.060805944797191 0.402375167474669 + 1 -0.178248168513734 -0.032856061535908 -0.297326170070195 + 1 -0.276295344581683 0.734804179550909 -0.854555039039813 + 6 0.202810360282991 -0.454116771482892 1.153125750123090 + Velocity (bohr/fs) + 1 -0.014816255094850 0.029418617736567 0.010678175906563 + 1 0.022561729818137 -0.000790557597933 -0.021111274462043 + 1 0.024514911195124 -0.012933555031121 0.007922890702559 + 1 -0.018146113153628 0.009495752080034 -0.064494252658188 + 6 0.018136184670195 0.017453677519121 0.024860681953908 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4590000000E+03, Etot,Ep,Ek (eV) = -0.2193398195E+03 -0.2196406201E+03 0.3008005789E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4590000000E+03 0.46542E+03 0.30000E+03 0.43642E+03 0.10000E+03 0.20002E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.890858664534347 0.780520428385033 0.695019412879494 1 1 1 + 1 0.754039833750627 0.857415450563367 0.788199962907763 1 1 1 + 1 0.923935096681528 0.895841198800262 0.824325505375624 1 1 1 + 1 0.851499431581787 0.735176033693383 0.857257398375854 1 1 1 + 6 0.856277530836731 0.817884812241797 0.793813833271568 1 1 1 + Force (eV/Angstrom) + 1 0.352152921504847 -0.266217623237075 -0.272057808376844 + 1 -0.116283167930732 -0.113696973142026 0.277813142217089 + 1 -0.347956476687047 -0.268746146340107 -0.461857737438630 + 1 -0.276792752796042 1.311045122549696 -1.411176728774722 + 6 0.383948873687735 -0.657433462157148 1.868485459975333 + Velocity (bohr/fs) + 1 -0.022611552751529 0.034557584557023 0.016815389206572 + 1 0.025990143264188 -0.000312201138180 -0.027263026129033 + 1 0.029274005488818 -0.010205807643181 0.014789093490851 + 1 -0.013143879835949 -0.009007295789624 -0.044002546198366 + 6 0.017690824936362 0.018297362096261 0.022567230251121 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4600000000E+03, Etot,Ep,Ek (eV) = -0.2193397716E+03 -0.2196328494E+03 0.2930778548E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4600000000E+03 0.45347E+03 0.30000E+03 0.43659E+03 0.10000E+03 0.20047E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.889493573053473 0.782476548193815 0.696039451243794 1 1 1 + 1 0.755470825779301 0.857453344720221 0.786624304916452 1 1 1 + 1 0.925650741568409 0.895429752052362 0.825329154630932 1 1 1 + 1 0.850936359837855 0.734071924719141 0.855604270091808 1 1 1 + 6 0.857198267514213 0.818879473026624 0.794932991192335 1 1 1 + Force (eV/Angstrom) + 1 0.128658364334360 -0.174212360652324 -0.024181767520060 + 1 0.053141402438803 -0.282184017270313 0.123658484990698 + 1 -0.409791590565537 -0.376672075102002 -0.555539894377118 + 1 -0.277619897772629 1.253684342722906 -1.429268225516413 + 6 0.499809808373661 -0.413615804145124 1.889321258822663 + Velocity (bohr/fs) + 1 -0.026960100921240 0.038540916597546 0.019494635937052 + 1 0.026561209328669 0.003268221383051 -0.030894011426390 + 1 0.036127222266379 -0.004368523227837 0.023990630018803 + 1 -0.008129667008795 -0.032203193952767 -0.018313025026687 + 6 0.017020037825349 0.019110305785165 0.019714994268820 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4610000000E+03, Etot,Ep,Ek (eV) = -0.2193423806E+03 -0.2196470329E+03 0.3046523806E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4610000000E+03 0.47138E+03 0.30000E+03 0.43694E+03 0.10000E+03 0.20094E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.888005330333370 0.784599423333384 0.697082636293133 1 1 1 + 1 0.756850951083541 0.857761344218434 0.784930281549158 1 1 1 + 1 0.927758637223163 0.895378854212971 0.826864564310737 1 1 1 + 1 0.850639024679509 0.731767794423265 0.855319231275343 1 1 1 + 6 0.858078854065114 0.819907359903886 0.795900378406678 1 1 1 + Force (eV/Angstrom) + 1 -0.130645406123695 -0.043094813107612 0.281998122326064 + 1 0.203201003767702 -0.419787044543019 -0.055657232105273 + 1 -0.320289759831908 -0.318787165476799 -0.553838223854056 + 1 -0.301575323739434 0.567835500551334 -0.977056532946639 + 6 0.545035911658967 0.216394168228204 1.317276470495162 + Velocity (bohr/fs) + 1 -0.026942129739634 0.040506283760402 0.017162896082285 + 1 0.024242800143696 0.009616980378404 -0.031509027613577 + 1 0.042730216026123 0.001921341625167 0.034024055455421 + 1 -0.002891315924719 -0.048677363785819 0.003450231020603 + 6 0.016226983051211 0.019260000191648 0.017281134810702 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4620000000E+03, Etot,Ep,Ek (eV) = -0.2193437922E+03 -0.2196441236E+03 0.3003314343E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4620000000E+03 0.46469E+03 0.30000E+03 0.43722E+03 0.10000E+03 0.20141E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.886642140840447 0.786763548644802 0.697855893938963 1 1 1 + 1 0.758036573251075 0.858471162090563 0.783289533047757 1 1 1 + 1 0.930173112874015 0.895633098092751 0.828930105583249 1 1 1 + 1 0.850630356138613 0.728920134400951 0.855969426817337 1 1 1 + 6 0.858915657439939 0.820917863662408 0.796761947735603 1 1 1 + Force (eV/Angstrom) + 1 -0.368507806912321 0.074919365877089 0.515961834920959 + 1 0.257928738210552 -0.494195887968782 -0.249236115540703 + 1 -0.076737820644261 -0.106455856817439 -0.448131733590795 + 1 -0.331522078930836 -0.323661260709186 -0.402954415678824 + 6 0.519358786712579 0.848551963938485 0.591569334651402 + Velocity (bohr/fs) + 1 -0.022427693712691 0.040218456488511 0.009945995369289 + 1 0.020072255577590 0.017883214814612 -0.028751514535345 + 1 0.046321008524663 0.005767319913826 0.043086061179658 + 1 0.002834536676319 -0.050885721773720 0.015931310940249 + 6 0.015419090286828 0.018451688880110 0.015832290019705 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4630000000E+03, Etot,Ep,Ek (eV) = -0.2193420580E+03 -0.2196100978E+03 0.2680398063E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4630000000E+03 0.41473E+03 0.30000E+03 0.43699E+03 0.10000E+03 0.20182E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.885631685453242 0.788855961457793 0.698135275110504 1 1 1 + 1 0.758975307127222 0.859654022165116 0.781887352296288 1 1 1 + 1 0.932661041640464 0.895989241065979 0.831424596645499 1 1 1 + 1 0.850939019121892 0.726382281561036 0.857005328612479 1 1 1 + 6 0.859710740302925 0.821860202554631 0.797575995820907 1 1 1 + Force (eV/Angstrom) + 1 -0.546119437678897 0.146071230700650 0.588466920541994 + 1 0.209567133639659 -0.501166741230246 -0.443069518556145 + 1 0.226210129881394 0.154868804101730 -0.281889021621889 + 1 -0.336611282890759 -1.058972803320307 0.077169852024095 + 6 0.450853693088800 1.255498488189528 0.064533255291774 + Velocity (bohr/fs) + 1 -0.014155631996225 0.038219775753315 -0.000042667094743 + 1 0.015844134529363 0.026885462613034 -0.022490171495574 + 1 0.044969152701185 0.005329464065797 0.049688506905096 + 1 0.008877261115703 -0.038380917902443 0.018877768125688 + 6 0.014682683347237 0.016854680609802 0.015334297558901 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4640000000E+03, Etot,Ep,Ek (eV) = -0.2193401656E+03 -0.2195701321E+03 0.2299665897E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4640000000E+03 0.35582E+03 0.30000E+03 0.43618E+03 0.10000E+03 0.20218E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.885143973269440 0.790808555509916 0.697851378248126 1 1 1 + 1 0.759713444234221 0.861316596913191 0.780909275803853 1 1 1 + 1 0.934932443032536 0.896197144278492 0.834188910680528 1 1 1 + 1 0.851569884993733 0.724858072985237 0.857967363753423 1 1 1 + 6 0.860469605723708 0.822701686236774 0.798384859897564 1 1 1 + Force (eV/Angstrom) + 1 -0.636286363662985 0.144762935013809 0.443983941206787 + 1 0.069139175387192 -0.444886972271092 -0.616057775013452 + 1 0.497940929959875 0.373713266592895 -0.098063820581278 + 1 -0.305543642236295 -1.489103313888835 0.378604247835602 + 6 0.381224749389562 1.409124767353891 -0.106205346938246 + Velocity (bohr/fs) + 1 -0.003461730387183 0.035589416574454 -0.009380347880123 + 1 0.013323461979237 0.035441751255707 -0.012911224017449 + 1 0.038419793610391 0.000548867886467 0.053124872242601 + 1 0.014685031662225 -0.015335635767613 0.014755660999422 + 6 0.014051122372623 0.014832188529324 0.015365927349400 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4650000000E+03, Etot,Ep,Ek (eV) = -0.2193394597E+03 -0.2195531714E+03 0.2137117286E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4650000000E+03 0.33067E+03 0.30000E+03 0.43513E+03 0.10000E+03 0.20251E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.885265311687165 0.792622583096241 0.697142501845241 1 1 1 + 1 0.760385401616550 0.863405015579267 0.780520887193910 1 1 1 + 1 0.936727217483917 0.896047330741417 0.837047090987606 1 1 1 + 1 0.852493215940616 0.724759227769165 0.858567000518332 1 1 1 + 6 0.861197847051711 0.823429973785447 0.799202255535730 1 1 1 + Force (eV/Angstrom) + 1 -0.642199050693408 0.084696721938163 0.129694819724487 + 1 -0.113193735625776 -0.343558703758411 -0.746898010193405 + 1 0.667226845118699 0.486725726190465 0.061794829591274 + 1 -0.238658866088132 -1.589989436503030 0.495947019114026 + 6 0.334497330973814 1.354006332725546 0.058602727848506 + Velocity (bohr/fs) + 1 0.008101133406454 0.033514140056101 -0.014568807051783 + 1 0.013721899750843 0.042572603010633 -0.000584394220154 + 1 0.027881795969839 -0.007233105035998 0.053452895854009 + 1 0.019606902032626 0.012512261189959 0.006846054001378 + 6 0.013507877755829 0.012734927404094 0.015402058505998 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4660000000E+03, Etot,Ep,Ek (eV) = -0.2193400998E+03 -0.2195696808E+03 0.2295809946E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4660000000E+03 0.35522E+03 0.30000E+03 0.43433E+03 0.10000E+03 0.20286E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.886001360305299 0.794355539340495 0.696309482112436 1 1 1 + 1 0.761165707561270 0.865822287175616 0.780847426183183 1 1 1 + 1 0.937883325236494 0.895431625409006 0.839846121546580 1 1 1 + 1 0.853644990139234 0.726182313680373 0.858691918905532 1 1 1 + 6 0.861899217938288 0.824049492909131 0.800014943569320 1 1 1 + Force (eV/Angstrom) + 1 -0.588827185874270 0.004197891556670 -0.238000402160114 + 1 -0.275853236697263 -0.223450197309000 -0.818982651307604 + 1 0.696627631590929 0.467355901274148 0.167667788288265 + 1 -0.139415738903807 -1.358594036581293 0.430171637990775 + 6 0.313539702469831 1.102025587945416 0.452183252518348 + Velocity (bohr/fs) + 1 0.019234767423695 0.032710160365534 -0.013589270888342 + 1 0.017240514120459 0.047700738708703 0.013577726522648 + 1 0.015546838236689 -0.015861999650285 0.051377592556468 + 1 0.023026280237700 0.039179807569912 -0.001529938222389 + 6 0.013016007182655 0.010870759515209 0.015014363698500 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4670000000E+03, Etot,Ep,Ek (eV) = -0.2193422038E+03 -0.2196071286E+03 0.2649247879E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4670000000E+03 0.40991E+03 0.30000E+03 0.43408E+03 0.10000E+03 0.20327E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.887301031801797 0.796084477380802 0.695704275352495 1 1 1 + 1 0.762210059051106 0.868453444350621 0.781957891883609 1 1 1 + 1 0.938372623982482 0.894368568995299 0.842484661211601 1 1 1 + 1 0.854930212490274 0.728905840026052 0.858405078830128 1 1 1 + 6 0.862575401926706 0.824580485425072 0.800791307356121 1 1 1 + Force (eV/Angstrom) + 1 -0.498199095871438 -0.066084535708852 -0.560632350108331 + 1 -0.381704613531317 -0.102062964748163 -0.825932780437917 + 1 0.585936025423490 0.325227824539536 0.208051533250234 + 1 -0.010104542902321 -0.796262464368963 0.186282358133788 + 6 0.309458383806060 0.633121286427258 0.986004565652249 + Velocity (bohr/fs) + 1 0.029066038625374 0.033269874875329 -0.006366285289976 + 1 0.023187591633625 0.050644741286783 0.028454652669592 + 1 0.003947090045434 -0.023030276709785 0.047979515980229 + 1 0.024378569934161 0.058668737154505 -0.007105264708081 + 6 0.012543141574721 0.009553755017637 0.013922755920012 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4680000000E+03, Etot,Ep,Ek (eV) = -0.2193435028E+03 -0.2196364849E+03 0.2929821338E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4680000000E+03 0.45332E+03 0.30000E+03 0.43428E+03 0.10000E+03 0.20373E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.889077577354299 0.797876671257668 0.695635703494020 1 1 1 + 1 0.763619776573838 0.871182295761465 0.783858936929238 1 1 1 + 1 0.938301067256595 0.892994205890957 0.844924054833722 1 1 1 + 1 0.856225106866811 0.732391545416563 0.857939930073673 1 1 1 + 6 0.863226726872598 0.825060618795463 0.801488464597838 1 1 1 + Force (eV/Angstrom) + 1 -0.396435590674366 -0.101730197015618 -0.747455557903156 + 1 -0.388692330422822 -0.005987541452714 -0.766726913455117 + 1 0.347956317377561 0.080223246507586 0.175654976646602 + 1 0.140356569966252 0.067005720070974 -0.228067270852590 + 6 0.299365808151844 -0.045209528009500 1.559276863772326 + Velocity (bohr/fs) + 1 0.037157283867151 0.034787623044584 0.005464309052827 + 1 0.030155207243428 0.051621970492532 0.042858968044102 + 1 -0.004499208861437 -0.026697252849566 0.044509201762446 + 1 0.023200545976380 0.065264273020789 -0.006727354057735 + 6 0.012081034181461 0.009107520499137 0.011990846212743 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4690000000E+03, Etot,Ep,Ek (eV) = -0.2193423020E+03 -0.2196397623E+03 0.2974602632E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4690000000E+03 0.46025E+03 0.30000E+03 0.43454E+03 0.10000E+03 0.20419E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.891233589368375 0.799766240846516 0.696282592917057 1 1 1 + 1 0.765401548742357 0.873916878421527 0.786493889715963 1 1 1 + 1 0.937896448223379 0.891543053436203 0.847195312259160 1 1 1 + 1 0.857385652531434 0.735813113216761 0.857693086339035 1 1 1 + 6 0.863854003520737 0.825544383883843 0.802060363866608 1 1 1 + Force (eV/Angstrom) + 1 -0.299618470001510 -0.095323443594537 -0.763766875351416 + 1 -0.292305726406095 0.053328661195319 -0.648919562659148 + 1 0.033375074004022 -0.211467378091103 0.085260933056307 + 1 0.289110444416950 1.022819063932256 -0.697254881935481 + 6 0.270173538594713 -0.773059607168747 2.017421828158271 + Velocity (bohr/fs) + 1 0.043452528385568 0.036569813424568 0.019132090445865 + 1 0.036314282416615 0.051193808455426 0.055662342411490 + 1 -0.007948042058336 -0.025510256110946 0.042149428947200 + 1 0.019316365104694 0.055407691635617 0.001641434430407 + 6 0.011648744620106 0.009728599986511 0.009276074147447 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4700000000E+03, Etot,Ep,Ek (eV) = -0.2193395825E+03 -0.2196355032E+03 0.2959206803E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4700000000E+03 0.45787E+03 0.30000E+03 0.43477E+03 0.10000E+03 0.20464E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.893676394907826 0.801747053630215 0.697660556745306 1 1 1 + 1 0.767463114709179 0.876600415113869 0.789749985548572 1 1 1 + 1 0.937459882711252 0.890294316656504 0.849384958282045 1 1 1 + 1 0.858269462908088 0.738255642958443 0.858113652012349 1 1 1 + 6 0.864459576909773 0.826090249476380 0.802470202006500 1 1 1 + Force (eV/Angstrom) + 1 -0.218747016249535 -0.045814329668553 -0.600390565994603 + 1 -0.110438035832776 0.079651295730100 -0.481758023307832 + 1 -0.265519110830261 -0.457419879841413 -0.021940691982321 + 1 0.394550477700604 1.628348308915495 -0.964162697595180 + 6 0.207052544306304 -1.196104599873633 2.064819456589628 + Velocity (bohr/fs) + 1 0.048140723843676 0.037846290128997 0.031469788248464 + 1 0.039956773143699 0.049991112584244 0.065888404261117 + 1 -0.005848487500901 -0.019460713292605 0.041576748715813 + 1 0.013133206474404 0.031430032694702 0.016667609121760 + 6 0.011286522316725 0.011223227418596 0.006177587090475 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4710000000E+03, Etot,Ep,Ek (eV) = -0.2193411921E+03 -0.2196567142E+03 0.3155221735E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4710000000E+03 0.48820E+03 0.30000E+03 0.43530E+03 0.10000E+03 0.20513E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.896328584161021 0.803771719695450 0.699613211870197 1 1 1 + 1 0.769630391494268 0.879207709924651 0.793467218112442 1 1 1 + 1 0.937277470962906 0.889483420240637 0.851595605841993 1 1 1 + 1 0.858775611245290 0.739139524623291 0.859457110119753 1 1 1 + 6 0.865048517600283 0.826732199119860 0.802714171527649 1 1 1 + Force (eV/Angstrom) + 1 -0.178789272438865 0.030967723717766 -0.254019152433599 + 1 0.122001571357076 0.053669332001988 -0.295832417417395 + 1 -0.470641066739393 -0.586973772934375 -0.098467723202829 + 1 0.425238636872747 1.555094773657194 -0.817550776039875 + 6 0.099715905082389 -1.049628752484571 1.459582056321143 + Velocity (bohr/fs) + 1 0.051736117195462 0.037980565640066 0.039197231273786 + 1 0.039852190342253 0.048785335621881 0.072921079215697 + 1 0.000809484321032 -0.010015019647313 0.042665745186761 + 1 0.005718878735601 0.002638371604760 0.032781762622135 + 6 0.011053680109806 0.012927775298137 0.003502509428573 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4720000000E+03, Etot,Ep,Ek (eV) = -0.2193440684E+03 -0.2196877988E+03 0.3437304076E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4720000000E+03 0.53184E+03 0.30000E+03 0.43627E+03 0.10000E+03 0.20566E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.899151909745504 0.805766743587231 0.701809013047595 1 1 1 + 1 0.771680888894060 0.881763632679066 0.797467620208254 1 1 1 + 1 0.937545554842269 0.889234372624150 0.853900506287862 1 1 1 + 1 0.858874722967581 0.738534876183747 0.861583124353395 1 1 1 + 6 0.865629448031402 0.827458466290867 0.802840891640452 1 1 1 + Force (eV/Angstrom) + 1 -0.159120699376531 0.121168380319925 0.179985717168890 + 1 0.316875865487273 0.039851088435194 -0.096516063384901 + 1 -0.497623126767405 -0.530581008242842 -0.083731195672415 + 1 0.378159534822165 0.872242391450039 -0.291097139531409 + 6 -0.042519265812043 -0.497939479609121 0.285858051563678 + Velocity (bohr/fs) + 1 0.054792238864695 0.036604617952804 0.039866803658835 + 1 0.035882899830726 0.047939519258788 0.076469553052171 + 1 0.009566648743914 0.000092357074842 0.044313586654990 + 1 -0.001547206216992 -0.019314924620756 0.042808583967847 + 6 0.011010266936963 0.014102404577116 0.002177692200546 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4730000000E+03, Etot,Ep,Ek (eV) = -0.2193442620E+03 -0.2196881186E+03 0.3438566213E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4730000000E+03 0.53204E+03 0.30000E+03 0.43723E+03 0.10000E+03 0.20620E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.902127544986778 0.807645785620631 0.703832532661899 1 1 1 + 1 0.773428074062903 0.884281410141096 0.801560407069508 1 1 1 + 1 0.938289961462459 0.889493194892487 0.856285553878167 1 1 1 + 1 0.858611861991242 0.737095321036268 0.863987775531121 1 1 1 + 6 0.866213794069570 0.828224733343432 0.802944648544526 1 1 1 + Force (eV/Angstrom) + 1 -0.134481050897713 0.190998856074007 0.568981854487710 + 1 0.405382288676672 0.066013010329582 0.101158949533246 + 1 -0.369528235417394 -0.325372221571418 0.022971550604639 + 1 0.282882096296316 0.031551496417767 0.328641023996099 + 6 -0.189972198873588 0.042761152295313 -1.026640547954303 + Velocity (bohr/fs) + 1 0.057447628601545 0.033781318449558 0.033092999343457 + 1 0.029350660536744 0.046982064335245 0.076427561912077 + 1 0.017409329604264 0.007833759908951 0.044863108372000 + 1 -0.007525791703158 -0.027489007410897 0.042469029978827 + 6 0.011186731713035 0.014447892277969 0.002739958077791 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4740000000E+03, Etot,Ep,Ek (eV) = -0.2193427411E+03 -0.2196511769E+03 0.3084358194E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4740000000E+03 0.47723E+03 0.30000E+03 0.43763E+03 0.10000E+03 0.20667E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.905231904918098 0.809342004361210 0.705311425264650 1 1 1 + 1 0.774787229028891 0.886736000230355 0.805556365014442 1 1 1 + 1 0.939388078938192 0.890063462067685 0.858648613197918 1 1 1 + 1 0.858078227475269 0.735625564930590 0.866077852918206 1 1 1 + 6 0.866813400728286 0.828987565358010 0.803130876315044 1 1 1 + Force (eV/Angstrom) + 1 -0.050799577970604 0.207767279482497 0.751136364527640 + 1 0.357938805324490 0.154433771060619 0.301459443295409 + 1 -0.161458957093289 -0.056415035482725 0.183958335981079 + 1 0.173035782211011 -0.637596102195386 0.823718533162081 + 6 -0.320611945961680 0.343314110235801 -2.050639993513864 + Velocity (bohr/fs) + 1 0.059123341637569 0.030174802130187 0.021153600593525 + 1 0.022447040251652 0.044988301967417 0.072786205049641 + 1 0.022211678160002 0.011286716041177 0.042991595356243 + 1 -0.011649199190695 -0.022007825419468 0.032046872282625 + 6 0.011574273324105 0.014154854919193 0.005075663702060 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4750000000E+03, Etot,Ep,Ek (eV) = -0.2193415586E+03 -0.2196038641E+03 0.2623055345E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4750000000E+03 0.40586E+03 0.30000E+03 0.43731E+03 0.10000E+03 0.20708E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.908384889989430 0.810839349145386 0.706071333333441 1 1 1 + 1 0.775803766492536 0.889042766970675 0.809263767262193 1 1 1 + 1 0.940640744241060 0.890687729474946 0.860835588380741 1 1 1 + 1 0.857378963844388 0.734766113102591 0.867379470428165 1 1 1 + 6 0.867438762404207 0.829722818672147 0.803481833656557 1 1 1 + Force (eV/Angstrom) + 1 0.126887834684980 0.156110638207164 0.629623727175817 + 1 0.205424509721708 0.274082547114373 0.478679227055549 + 1 0.033315168204962 0.186083014720835 0.327523909429498 + 1 0.068027762882694 -1.014792964090276 1.096775926025920 + 6 -0.439598897819046 0.404131304763114 -2.530870566072313 + Velocity (bohr/fs) + 1 0.058435185058852 0.026883821449053 0.008665745282251 + 1 0.017351875922781 0.041112719371974 0.065730483424566 + 1 0.023370634813146 0.010113974322351 0.038365653229618 + 1 -0.013829423467194 -0.007063306308803 0.014677557311438 + 6 0.012151285630757 0.013587531779128 0.008553104201056 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4760000000E+03, Etot,Ep,Ek (eV) = -0.2193410499E+03 -0.2195722069E+03 0.2311569825E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4760000000E+03 0.35766E+03 0.30000E+03 0.43651E+03 0.10000E+03 0.20744E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.911416418564984 0.812187265490522 0.706228568248018 1 1 1 + 1 0.776623672489033 0.891087183062419 0.812512979789363 1 1 1 + 1 0.941861520406594 0.891133879011823 0.862709059070235 1 1 1 + 1 0.856614584328160 0.734878016784470 0.867631258685709 1 1 1 + 6 0.868099437415514 0.830425607791364 0.804036097879780 1 1 1 + Force (eV/Angstrom) + 1 0.379219951454484 0.062515946752521 0.296074769000039 + 1 0.024050965503804 0.388933699478142 0.637748979038531 + 1 0.164440485420753 0.351220131464837 0.417182663927209 + 1 -0.011466747465046 -1.093719501996821 1.157027978059504 + 6 -0.561347572205544 0.293423410910302 -2.509314159649469 + Velocity (bohr/fs) + 1 0.053857850557953 0.024906521281863 0.000293553073360 + 1 0.015276456340971 0.035116275090146 0.055633295660450 + 1 0.021582095294730 0.005254503087503 0.031630386188434 + 1 -0.014340971983869 0.012006479062838 -0.005706271293776 + 6 0.012911020165234 0.013058076485508 0.012378685799023 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4770000000E+03, Etot,Ep,Ek (eV) = -0.2193415114E+03 -0.2195658751E+03 0.2243637088E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4770000000E+03 0.34715E+03 0.30000E+03 0.43562E+03 0.10000E+03 0.20778E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.914084959415618 0.813475341837272 0.706102401652749 1 1 1 + 1 0.777420557003624 0.892759313470940 0.815151741705789 1 1 1 + 1 0.942924894838756 0.891243842132406 0.864183204287863 1 1 1 + 1 0.855861180733844 0.736036824122679 0.866775544682851 1 1 1 + 6 0.868805205931795 0.831104825970410 0.804791937341134 1 1 1 + Force (eV/Angstrom) + 1 0.639785773151209 -0.037698889734426 -0.098887387503890 + 1 -0.121636673865119 0.458012871115993 0.764147189473809 + 1 0.204656983777046 0.417668589527803 0.427131637767901 + 1 -0.056266876945428 -0.882292949492706 1.010774301176267 + 6 -0.669659778413839 0.045371200090212 -2.100953800971995 + Velocity (bohr/fs) + 1 0.044641770134788 0.024682071126361 -0.001489846884482 + 1 0.016159039936620 0.027456330184793 0.042954281674601 + 1 0.018243908002965 -0.001699471868697 0.023994248020651 + 1 -0.013728376279207 0.029877909252448 -0.025312284944668 + 6 0.013845374623209 0.012800925904752 0.015877953629792 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4780000000E+03, Etot,Ep,Ek (eV) = -0.2193426234E+03 -0.2195779649E+03 0.2353415019E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4780000000E+03 0.36414E+03 0.30000E+03 0.43490E+03 0.10000E+03 0.20815E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.916141100044844 0.814799503400963 0.706070889644287 1 1 1 + 1 0.778333871625186 0.893993035906903 0.817059065181943 1 1 1 + 1 0.943792372476340 0.890954014655205 0.865248500918173 1 1 1 + 1 0.855161635554868 0.738040158520242 0.864952321817168 1 1 1 + 6 0.869564768760272 0.831780399444218 0.805716548122372 1 1 1 + Force (eV/Angstrom) + 1 0.835624594757185 -0.114844307738022 -0.408428888421811 + 1 -0.188045203148134 0.452693033462753 0.840569302546314 + 1 0.146069214302776 0.383917605772821 0.345786721030055 + 1 -0.048903401015855 -0.375077774633586 0.667407991155797 + 6 -0.744504348647045 -0.346545479842093 -1.440264930310795 + Velocity (bohr/fs) + 1 0.031297879831250 0.026061700643611 0.003098417426517 + 1 0.018959861379753 0.019219733808755 0.028440922338411 + 1 0.015071873960404 -0.008949168964214 0.017003828258310 + 1 -0.012777196402182 0.041249807795770 -0.040490082868078 + 6 0.014918748032199 0.013029522046580 0.018565795832010 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4790000000E+03, Etot,Ep,Ek (eV) = -0.2193434004E+03 -0.2195915049E+03 0.2481045095E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4790000000E+03 0.38388E+03 0.30000E+03 0.43439E+03 0.10000E+03 0.20853E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.917397384365415 0.816233593447652 0.706430324031000 1 1 1 + 1 0.779427182315549 0.894793442496288 0.818161799296173 1 1 1 + 1 0.944520033283143 0.890296702878346 0.865982811969552 1 1 1 + 1 0.854508900503386 0.740402515768687 0.862490258860466 1 1 1 + 6 0.870384138225869 0.832483811197005 0.806756856551584 1 1 1 + Force (eV/Angstrom) + 1 0.924174892951686 -0.155555265994467 -0.555317613736129 + 1 -0.166174535953527 0.368982477726603 0.856920972139042 + 1 0.002787701082696 0.267968963775602 0.180989278779779 + 1 0.017881736640662 0.373250711749525 0.178696422398205 + 6 -0.775281062565805 -0.857258305631755 -0.655499850393204 + Velocity (bohr/fs) + 1 0.015381920562577 0.028507245509292 0.011814722994740 + 1 0.022163491667794 0.011788345142321 0.013088499372295 + 1 0.013725583875265 -0.014844954342716 0.012239566525513 + 1 -0.012496630604721 0.041266332097912 -0.048142411145945 + 6 0.016072289701480 0.013943228559314 0.020156515143906 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4800000000E+03, Etot,Ep,Ek (eV) = -0.2193424328E+03 -0.2195969488E+03 0.2545159948E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4800000000E+03 0.39380E+03 0.30000E+03 0.43399E+03 0.10000E+03 0.20893E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.917769052408454 0.817816580333461 0.707321306076126 1 1 1 + 1 0.780679554565080 0.895240660627069 0.818444292299880 1 1 1 + 1 0.945245025714325 0.889382892348884 0.866543880852929 1 1 1 + 1 0.853839049129632 0.742407599023073 0.859857148448141 1 1 1 + 6 0.871265786646934 0.833256087203568 0.807849821814508 1 1 1 + Force (eV/Angstrom) + 1 0.884500968750627 -0.157483048056925 -0.504171735066737 + 1 -0.061942579189531 0.218066306302764 0.811374079038387 + 1 -0.196164889436338 0.100737021877192 -0.043805819103405 + 1 0.124240425058694 1.162670987951523 -0.317524960228222 + 6 -0.744837174518932 -1.329824772945655 0.060590662265181 + Velocity (bohr/fs) + 1 -0.000976085872898 0.031338423203554 0.021396944968843 + 1 0.024226625984210 0.006478964954070 -0.001999876472864 + 1 0.015474523725983 -0.018179600983286 0.010998853380751 + 1 -0.013782010304272 0.027375165869571 -0.046886819603349 + 6 0.017226083990973 0.015603259933944 0.020608060824553 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4810000000E+03, Etot,Ep,Ek (eV) = -0.2193411116E+03 -0.2196095184E+03 0.2684068096E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4810000000E+03 0.41530E+03 0.30000E+03 0.43380E+03 0.10000E+03 0.20934E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.917294079885496 0.819550309323183 0.708694879162095 1 1 1 + 1 0.781991217988003 0.895479146616772 0.817950141485454 1 1 1 + 1 0.946157786343496 0.888372656770460 0.867146880480071 1 1 1 + 1 0.853050275349338 0.743299778551984 0.857527971577489 1 1 1 + 6 0.872207268441291 0.834135189110845 0.808937919780475 1 1 1 + Force (eV/Angstrom) + 1 0.717100123774384 -0.123536750202917 -0.257609470282312 + 1 0.093174356829463 0.028442851160501 0.705770340719512 + 1 -0.392825038182169 -0.068994803327252 -0.278862858759641 + 1 0.195601675900514 1.601606071411260 -0.599919741488772 + 6 -0.605171985537361 -1.445477088313969 0.435025401491363 + Velocity (bohr/fs) + 1 -0.015461268947066 0.033880019387684 0.028286638209839 + 1 0.023944159882659 0.004249489529771 -0.015721217431429 + 1 0.020801459983840 -0.018466683608930 0.013917129906011 + 1 -0.016674722733631 0.002374521539673 -0.038589276271979 + 6 0.018250762744004 0.017709758863449 0.020231880228733 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4820000000E+03, Etot,Ep,Ek (eV) = -0.2193424418E+03 -0.2196461751E+03 0.3037332823E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4820000000E+03 0.46996E+03 0.30000E+03 0.43416E+03 0.10000E+03 0.20981E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.916132702173488 0.821402287164865 0.710315034937548 1 1 1 + 1 0.783213695312788 0.895690407230296 0.816780430302140 1 1 1 + 1 0.947446557428748 0.887428462724385 0.868016806449768 1 1 1 + 1 0.852074272476656 0.742658907560080 0.855773035332265 1 1 1 + 6 0.873197364191228 0.835130407362968 0.809991071803719 1 1 1 + Force (eV/Angstrom) + 1 0.445199790454559 -0.060856367879610 0.140870774538117 + 1 0.248588722923535 -0.156995921068944 0.547832835246891 + 1 -0.508578805639595 -0.183598348066323 -0.453719811495599 + 1 0.147548765859090 1.386163289881184 -0.543827017333096 + 6 -0.325808465465057 -0.992765691418688 0.309124045555581 + Velocity (bohr/fs) + 1 -0.025973329111906 0.035547705608372 0.029342445044379 + 1 0.020853189976782 0.005412147797839 -0.027059041556914 + 1 0.028953926763775 -0.016182183393306 0.020542746075441 + 1 -0.019778240203785 -0.024647429421588 -0.028245014352238 + 6 0.018957391940201 0.019560424507094 0.019667058781569 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4830000000E+03, Etot,Ep,Ek (eV) = -0.2193446178E+03 -0.2196874463E+03 0.3428285277E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4830000000E+03 0.53045E+03 0.30000E+03 0.43512E+03 0.10000E+03 0.21034E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.914545181115245 0.823312516463094 0.711800349806659 1 1 1 + 1 0.784198224569100 0.896051943671851 0.815086335858556 1 1 1 + 1 0.949222137984056 0.886660008236337 0.869321031093611 1 1 1 + 1 0.850957036552737 0.740691206961684 0.854538647995438 1 1 1 + 6 0.874213632398989 0.836205375286883 0.811019391642098 1 1 1 + Force (eV/Angstrom) + 1 0.125856679359107 0.014954666421375 0.577771011542826 + 1 0.337739203083607 -0.287405058491624 0.349670816424131 + 1 -0.472048385101691 -0.200108229083545 -0.500026065856933 + 1 -0.021322638764260 0.636881248225665 -0.263837363640373 + 6 0.033134082124682 -0.167244546887075 -0.168667506225583 + Velocity (bohr/fs) + 1 -0.031138071786937 0.035962849274383 0.022842912867039 + 1 0.015550329364767 0.009431394273955 -0.035176234261680 + 1 0.037822904470952 -0.012711868567274 0.029168604102239 + 1 -0.020919853161122 -0.042944226694294 -0.020940344996374 + 6 0.019179536523392 0.020440891010329 0.019560450000062 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4840000000E+03, Etot,Ep,Ek (eV) = -0.2193448137E+03 -0.2197017624E+03 0.3569486794E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4840000000E+03 0.55230E+03 0.30000E+03 0.43630E+03 0.10000E+03 0.21089E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.912837190578718 0.825208431218218 0.712732624720460 1 1 1 + 1 0.784859471296437 0.896688583013221 0.813057537996446 1 1 1 + 1 0.951449561246223 0.886083096494218 0.871103878561360 1 1 1 + 1 0.849860210567971 0.738113886340787 0.853556804661135 1 1 1 + 6 0.875227238919106 0.837293778100659 0.812061260677815 1 1 1 + Force (eV/Angstrom) + 1 -0.158816162213284 0.079263559203082 0.871498061843724 + 1 0.310268761880497 -0.329248422016153 0.123876193033086 + 1 -0.270585255428459 -0.121403976103560 -0.395785372851718 + 1 -0.228463572415971 -0.245158188557148 0.030540337599171 + 6 0.346969531680619 0.617268042000216 -0.637544265023024 + Velocity (bohr/fs) + 1 -0.030839979992794 0.035110721829251 0.009735449373343 + 1 0.009689622819402 0.015008524934122 -0.039459082942432 + 1 0.044539423515751 -0.009804051399534 0.037270492113049 + 1 -0.018660739443458 -0.046487044103794 -0.018830362586498 + 6 0.018891031742432 0.020099315910359 0.020172377753506 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4850000000E+03, Etot,Ep,Ek (eV) = -0.2193437572E+03 -0.2196851521E+03 0.3413948654E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4850000000E+03 0.52823E+03 0.30000E+03 0.43722E+03 0.10000E+03 0.21142E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.911281218197304 0.827028475231537 0.712830705395461 1 1 1 + 1 0.785223730084303 0.897640377544033 0.810910166369142 1 1 1 + 1 0.953935987564239 0.885622392121762 0.873265570104948 1 1 1 + 1 0.848982068943192 0.735771230095456 0.852545728245553 1 1 1 + 6 0.876212973095817 0.838332595272846 0.813154344160534 1 1 1 + Force (eV/Angstrom) + 1 -0.339495589908634 0.106841389462213 0.850020466027420 + 1 0.156097329978261 -0.278159077796950 -0.113892464053734 + 1 0.037826661315249 0.007201646941630 -0.179499202266807 + 1 -0.397336739044528 -0.950215697043234 0.216009944954774 + 6 0.538874409838781 1.117340644837495 -0.778190458167081 + Velocity (bohr/fs) + 1 -0.026333154297442 0.033427553489140 -0.005834289657287 + 1 0.005471719715011 0.020502033196872 -0.039549377674812 + 1 0.046644536245476 -0.008771183943882 0.042473474571808 + 1 -0.013000883114885 -0.035675856689016 -0.021060209953892 + 6 0.018218661885817 0.018782719905817 0.021246943270321 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4860000000E+03, Etot,Ep,Ek (eV) = -0.2193427183E+03 -0.2196529236E+03 0.3102053646E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4860000000E+03 0.47997E+03 0.30000E+03 0.43764E+03 0.10000E+03 0.21190E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.910050209550865 0.828746251121199 0.712115150095043 1 1 1 + 1 0.785438573171709 0.898858424761257 0.808871812124108 1 1 1 + 1 0.956386206362899 0.885154794363479 0.875599077521635 1 1 1 + 1 0.848484256355374 0.734338116274596 0.851327888029230 1 1 1 + 6 0.877155419054882 0.839281655566371 0.814309940312826 1 1 1 + Force (eV/Angstrom) + 1 -0.412034919783559 0.094190898508163 0.501382564363836 + 1 -0.073209104621861 -0.170504149618314 -0.347197487206748 + 1 0.350784495322901 0.123447169405250 0.067214525342770 + 1 -0.490472059912842 -1.357629676977826 0.271279469104335 + 6 0.619344715419048 1.311962701725180 -0.492254343667750 + Velocity (bohr/fs) + 1 -0.019536170285928 0.031609379470240 -0.018056634155905 + 1 0.004722062934315 0.024559828248392 -0.035379192983481 + 1 0.043129863475309 -0.009952796538953 0.043488998418076 + 1 -0.004971372490938 -0.014803266812803 -0.025467347539958 + 6 0.017339554866308 0.016938839436305 0.022211231390622 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4870000000E+03, Etot,Ep,Ek (eV) = -0.2193422529E+03 -0.2196200927E+03 0.2778398145E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4870000000E+03 0.42989E+03 0.30000E+03 0.43757E+03 0.10000E+03 0.21233E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.909213598977488 0.830373867883351 0.710919673536118 1 1 1 + 1 0.785723491702741 0.900239677825437 0.807165793837391 1 1 1 + 1 0.958500655734327 0.884569033499592 0.877868247480490 1 1 1 + 1 0.848455921537600 0.734204519807296 0.849850380258681 1 1 1 + 6 0.878048112551499 0.840125324833825 0.815505079655101 1 1 1 + Force (eV/Angstrom) + 1 -0.421749783976226 0.058891952728866 -0.031971174691469 + 1 -0.309232425316774 -0.048340722385340 -0.557286102572571 + 1 0.587943013855849 0.188396400265065 0.275370238591067 + 1 -0.498133998998923 -1.447503836577290 0.214437130333331 + 6 0.635781540405789 1.253738104615366 0.099706390852526 + Velocity (bohr/fs) + 1 -0.011995263792564 0.030224869222318 -0.022302079509457 + 1 0.008180936434203 0.026539102644876 -0.027198872398859 + 1 0.034639834409597 -0.012773168739159 0.040390597045123 + 1 0.003969767608431 0.010566891012995 -0.029860260293236 + 6 0.016386893769801 0.014991431092215 0.022509181625847 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4880000000E+03, Etot,Ep,Ek (eV) = -0.2193420073E+03 -0.2195959035E+03 0.2538961315E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4880000000E+03 0.39285E+03 0.30000E+03 0.43712E+03 0.10000E+03 0.21273E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.908780685503865 0.831945113518786 0.709754799649652 1 1 1 + 1 0.786304406196293 0.901667202423518 0.805993207438228 1 1 1 + 1 0.960052328553087 0.883802940402517 0.879873834217962 1 1 1 + 1 0.848904398465382 0.735456467856938 0.848167614178859 1 1 1 + 6 0.878889733202211 0.840868280304237 0.816692209502272 1 1 1 + Force (eV/Angstrom) + 1 -0.419832829225372 0.020354725224982 -0.539857350801321 + 1 -0.478142444818665 0.041962420147833 -0.723766877167646 + 1 0.693572720639696 0.181908894787164 0.394219880717216 + 1 -0.412861728671853 -1.212139099439731 0.066067446247499 + 6 0.613233287573278 0.973805574577386 0.808385940140252 + Velocity (bohr/fs) + 1 -0.004383831531960 0.029508147284791 -0.017130354216902 + 1 0.015302103618181 0.026596789216173 -0.015612787058476 + 1 0.023049563827720 -0.016122279836298 0.034334697415620 + 1 0.012208985199306 0.034621204549575 -0.032397196715094 + 6 0.015438871345718 0.013300689468342 0.021819924882345 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4890000000E+03, Etot,Ep,Ek (eV) = -0.2193425755E+03 -0.2195829658E+03 0.2403902828E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4890000000E+03 0.37195E+03 0.30000E+03 0.43647E+03 0.10000E+03 0.21310E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.908749634229062 0.833496875697792 0.709106674923660 1 1 1 + 1 0.787342996604751 0.903054560771476 0.805513407616113 1 1 1 + 1 0.960940116513029 0.882862724884910 0.881502075362009 1 1 1 + 1 0.849748064884176 0.737868670298012 0.846421608620437 1 1 1 + 6 0.879682092326423 0.841533009184394 0.817814401052355 1 1 1 + Force (eV/Angstrom) + 1 -0.430200980311104 -0.009166305098842 -0.890844953496447 + 1 -0.540899920591523 0.077492374430518 -0.833933257209666 + 1 0.653147904814959 0.108743578597689 0.403584560082853 + 1 -0.231357466365205 -0.655575225718988 -0.151990177605220 + 6 0.548513192465490 0.485383382843033 1.480370892688798 + Velocity (bohr/fs) + 1 0.003304034946051 0.029406957097924 -0.004190812093017 + 1 0.024518515427709 0.025516417470280 -0.001524652549564 + 1 0.010869567884589 -0.018750995755380 0.027119203222772 + 1 0.018035425393158 0.051513166010165 -0.031620095288429 + 6 0.014557087006969 0.012193141486028 0.020082721486365 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4900000000E+03, Etot,Ep,Ek (eV) = -0.2193431261E+03 -0.2195733406E+03 0.2302144890E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4900000000E+03 0.35620E+03 0.30000E+03 0.43566E+03 0.10000E+03 0.21345E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.909130369503207 0.835057411825060 0.709311263198887 1 1 1 + 1 0.788899334117054 0.904367743748161 0.805831845161544 1 1 1 + 1 0.961202714075958 0.881818420476294 0.882744007081365 1 1 1 + 1 0.850813185685941 0.740908386557346 0.844821087413689 1 1 1 + 6 0.880430388941777 0.842158746824413 0.818817673210035 1 1 1 + Force (eV/Angstrom) + 1 -0.459607538779419 -0.026132458587729 -1.022865534385470 + 1 -0.474887182974699 0.044121425788997 -0.881724050328267 + 1 0.472662570653308 -0.017130040735584 0.299774877622390 + 1 0.037276483183918 0.176172938961149 -0.409888766142189 + 6 0.425845522115652 -0.172246751240950 2.021279780864414 + Velocity (bohr/fs) + 1 0.011351631416942 0.029726205790172 0.013117147359123 + 1 0.033705486033691 0.024416519269195 0.013992076496270 + 1 0.000687525102472 -0.019579565911955 0.020757887493371 + 1 0.019790730497355 0.055848970925804 -0.026538355894215 + 6 0.013817533008225 0.011955465725972 0.017424912078926 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4910000000E+03, Etot,Ep,Ek (eV) = -0.2193422803E+03 -0.2195618068E+03 0.2195264806E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4910000000E+03 0.33967E+03 0.30000E+03 0.43470E+03 0.10000E+03 0.21379E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.909951039159016 0.836642961830561 0.710494934013950 1 1 1 + 1 0.790910231621468 0.905638693883704 0.806994265218468 1 1 1 + 1 0.961012881036228 0.880790512869826 0.883698995562638 1 1 1 + 1 0.851842625596519 0.743779470828673 0.843612909990864 1 1 1 + 6 0.881144477041550 0.842798321185420 0.819658574326374 1 1 1 + Force (eV/Angstrom) + 1 -0.503500081500994 -0.031472077786661 -0.927529047043316 + 1 -0.288937986528847 -0.053484879593013 -0.867576641514997 + 1 0.191041388698676 -0.167012997167799 0.105577156853815 + 1 0.326416332794061 1.049928438249028 -0.639739498977241 + 6 0.277086160541300 -0.800436198637444 2.333588187650664 + Velocity (bohr/fs) + 1 0.020062158816680 0.030247192107664 0.030756884688673 + 1 0.040613665272925 0.024501204115622 0.029813082670267 + 1 -0.005315138983569 -0.017914141463687 0.017091807059062 + 1 0.016501423911096 0.044759878267669 -0.017045319425248 + 6 0.013283996509835 0.012693747792247 0.014119496966478 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4920000000E+03, Etot,Ep,Ek (eV) = -0.2193409471E+03 -0.2195633193E+03 0.2223721446E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4920000000E+03 0.34407E+03 0.30000E+03 0.43380E+03 0.10000E+03 0.21414E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.911253656951733 0.838258636775087 0.712566431688578 1 1 1 + 1 0.793197699337896 0.906960839518553 0.808987125947329 1 1 1 + 1 0.960640183991628 0.879922469394034 0.884552926038330 1 1 1 + 1 0.852559621181413 0.745645568063669 0.843017088496003 1 1 1 + 6 0.881836306585702 0.843502195234343 0.820312016414192 1 1 1 + Force (eV/Angstrom) + 1 -0.560121267640241 -0.025758299734708 -0.611800999872684 + 1 -0.014149225211996 -0.196581217922149 -0.798722113756915 + 1 -0.121917042057278 -0.300705513666599 -0.131805315528987 + 1 0.513897332719430 1.562219882501062 -0.751033006842235 + 6 0.188262725397985 -1.043282866064168 2.294945390705239 + Velocity (bohr/fs) + 1 0.029681751383026 0.030764794461752 0.044678876653597 + 1 0.043354843316569 0.026762849178213 0.044883403637843 + 1 -0.005940312643013 -0.013684006826396 0.017329019484728 + 1 0.008901468253287 0.021135115010737 -0.004466909947795 + 6 0.012930789190746 0.014093160335551 0.010606365236888 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4930000000E+03, Etot,Ep,Ek (eV) = -0.2193419828E+03 -0.2195954678E+03 0.2534849977E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4930000000E+03 0.39221E+03 0.30000E+03 0.43338E+03 0.10000E+03 0.21453E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.913092420439950 0.839898967454582 0.715223542678634 1 1 1 + 1 0.795498710632528 0.908471151859246 0.811744520086958 1 1 1 + 1 0.960384185421240 0.879342259957190 0.885533020001553 1 1 1 + 1 0.852784716424747 0.746016315070387 0.843140152601566 1 1 1 + 6 0.882513012832694 0.844289877040598 0.820781103680655 1 1 1 + Force (eV/Angstrom) + 1 -0.621607748176501 -0.013246164624915 -0.120169576396022 + 1 0.275834743928178 -0.339619934646988 -0.688147058076999 + 1 -0.365499950232692 -0.369803847099042 -0.332858742438086 + 1 0.495452728484414 1.395415903227350 -0.682858309085807 + 6 0.223567113782534 -0.679125029899150 1.824123342448893 + Velocity (bohr/fs) + 1 0.040369532015827 0.031117558211475 0.051298956929293 + 1 0.040988110011906 0.031612353774454 0.058330929530446 + 1 -0.001532021215308 -0.007619793403363 0.021531529072823 + 1 -0.000227284524604 -0.005614302196169 0.008501474200178 + 6 0.012618203692396 0.015400495742795 0.007479925551870 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4940000000E+03, Etot,Ep,Ek (eV) = -0.2193439483E+03 -0.2196431388E+03 0.2991904992E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4940000000E+03 0.46293E+03 0.30000E+03 0.43368E+03 0.10000E+03 0.21499E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.915526184221371 0.841551977306529 0.717995679476202 1 1 1 + 1 0.797535694083243 0.910306546957168 0.815160605664271 1 1 1 + 1 0.960478041848947 0.879116025190219 0.886831724937573 1 1 1 + 1 0.852535566423261 0.745051375908464 0.843916845776770 1 1 1 + 6 0.883171759752423 0.845132113510364 0.821103657642103 1 1 1 + Force (eV/Angstrom) + 1 -0.665046873100356 -0.001342692118418 0.429993094566902 + 1 0.473882819956044 -0.410703225207503 -0.548298625923875 + 1 -0.446059747046266 -0.339108391909607 -0.413957285197909 + 1 0.296296587352797 0.670529436069555 -0.469210910815982 + 6 0.348686908801970 0.072438321944539 1.000634194193364 + Velocity (bohr/fs) + 1 0.052006279661296 0.031249502589982 0.048496854456752 + 1 0.034207522625030 0.038398418285777 0.069513578054856 + 1 0.005807878117658 -0.001208257089180 0.028285874417315 + 1 -0.007388015022526 -0.024299102425520 0.018921006031342 + 6 0.012183853648242 0.015860980751180 0.005335888966118 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4950000000E+03, Etot,Ep,Ek (eV) = -0.2193442864E+03 -0.2196771364E+03 0.3328499822E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4950000000E+03 0.51501E+03 0.30000E+03 0.43449E+03 0.10000E+03 0.21551E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.918596528041648 0.843206272377661 0.720356228712173 1 1 1 + 1 0.799119078913857 0.912535065435767 0.819101520354710 1 1 1 + 1 0.960998864769683 0.879214383533945 0.888526668026656 1 1 1 + 1 0.852002802588346 0.743444608821723 0.845142665640513 1 1 1 + 6 0.883802496370452 0.845968530951078 0.821345829848562 1 1 1 + Force (eV/Angstrom) + 1 -0.640443695229912 0.000039110304146 0.836235653024906 + 1 0.486808433379871 -0.344503235661261 -0.381794329270324 + 1 -0.340027719663839 -0.212252582499241 -0.339726819483471 + 1 0.035549941044569 -0.200086711158755 -0.202383597286941 + 6 0.465509037740026 0.750579610081333 0.084467576613350 + Velocity (bohr/fs) + 1 0.063813383172977 0.031261292430361 0.037044842274539 + 1 0.025518849304769 0.045228648294694 0.077925514581911 + 1 0.012917401781665 0.003778355801844 0.035102335949062 + 1 -0.010389297763152 -0.028553875369949 0.024995033732048 + 6 0.011565865776819 0.015236296850312 0.004512279199370 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4960000000E+03, Etot,Ep,Ek (eV) = -0.2193438925E+03 -0.2196890990E+03 0.3452065378E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4960000000E+03 0.53413E+03 0.30000E+03 0.43549E+03 0.10000E+03 0.21604E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.922279901843549 0.844860530012576 0.721916336737112 1 1 1 + 1 0.800236492782165 0.915093340946560 0.823407886953567 1 1 1 + 1 0.961845160777732 0.879515909147047 0.890546796182679 1 1 1 + 1 0.851436010501036 0.742029363884046 0.846562206222955 1 1 1 + 6 0.884395838270575 0.846744653724002 0.821581216706201 1 1 1 + Force (eV/Angstrom) + 1 -0.486729822240952 -0.014620345726298 0.905991945054912 + 1 0.308556910903988 -0.137063318290966 -0.181478731514936 + 1 -0.113705808611770 -0.033843350343379 -0.149723704340035 + 1 -0.185889327539116 -0.888298744936111 0.041423949778696 + 6 0.482370056604502 1.067761067678218 -0.617992575498383 + Velocity (bohr/fs) + 1 0.074007753564657 0.031393167880199 0.021287806497753 + 1 0.018325414761941 0.049584027252008 0.083019862634184 + 1 0.017021053592740 0.006004093944551 0.039529019020409 + 1 -0.009029599929031 -0.018710311538495 0.026450783214608 + 6 0.010846410237438 0.013856146912519 0.004917233289123 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4970000000E+03, Etot,Ep,Ek (eV) = -0.2193437076E+03 -0.2196839888E+03 0.3402811877E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4970000000E+03 0.52651E+03 0.30000E+03 0.43640E+03 0.10000E+03 0.21657E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.926429171361508 0.846528782180249 0.722609233124925 1 1 1 + 1 0.801058557287476 0.917782812882768 0.827887964222503 1 1 1 + 1 0.962800295502257 0.879849829471181 0.892710239231804 1 1 1 + 1 0.851047150887564 0.741464394727581 0.847942095976822 1 1 1 + 6 0.884950430993498 0.847435002385838 0.821866247407792 1 1 1 + Force (eV/Angstrom) + 1 -0.183600936589128 -0.037720599649244 0.605369801720321 + 1 0.020935568892343 0.148747269487962 0.049603774591151 + 1 0.133176024875807 0.143061439434014 0.078633176423721 + 1 -0.324862233546812 -1.273448263409830 0.226135447868469 + 6 0.358844889887149 1.016936619887860 -0.962828753278130 + Velocity (bohr/fs) + 1 0.080070351678019 0.031866549285581 0.007618765126896 + 1 0.015345422481911 0.049478355388454 0.084212564676443 + 1 0.016844961275874 0.005016304898407 0.040171975195023 + 1 -0.004410266249580 0.000840937097680 0.024030925438397 + 6 0.010207914508738 0.012273827703031 0.006117102205470 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4980000000E+03, Etot,Ep,Ek (eV) = -0.2193432715E+03 -0.2196662035E+03 0.3229320232E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4980000000E+03 0.49966E+03 0.30000E+03 0.43703E+03 0.10000E+03 0.21707E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.930754182915217 0.848233140345501 0.722722672112832 1 1 1 + 1 0.801860582355271 0.920329904565161 0.832320560969337 1 1 1 + 1 0.963627954702095 0.880046811993849 0.894798414938840 1 1 1 + 1 0.850969248022583 0.742118364833586 0.849105529841617 1 1 1 + 6 0.885476197415874 0.848043659705629 0.822228622922696 1 1 1 + Force (eV/Angstrom) + 1 0.210095213926428 -0.056621069589977 0.098538011717858 + 1 -0.260870371025096 0.417720796453428 0.290769576750730 + 1 0.317167179775711 0.277068185654553 0.271712441820218 + 1 -0.367112368447129 -1.333192003663706 0.337935098319222 + 6 0.102284152369208 0.695589821641097 -1.005789254089396 + Velocity (bohr/fs) + 1 0.079830732424860 0.032719793178102 0.001252489783693 + 1 0.017515438193675 0.044355111105513 0.081134163737054 + 1 0.012771972192618 0.001216573140797 0.037003383188448 + 1 0.001848082873269 0.024415884475827 0.018929364777376 + 6 0.009857910119149 0.010973992479272 0.007611315063181 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.4990000000E+03, Etot,Ep,Ek (eV) = -0.2193427749E+03 -0.2196423464E+03 0.2995715119E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.4990000000E+03 0.46352E+03 0.30000E+03 0.43730E+03 0.10000E+03 0.21753E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.934878092223574 0.849991695957786 0.722741790934951 1 1 1 + 1 0.802912311432874 0.922477155677523 0.836474834313786 1 1 1 + 1 0.964152022826186 0.879978586027425 0.896626508652008 1 1 1 + 1 0.851242743555556 0.744048460656173 0.849945493667351 1 1 1 + 6 0.885993747269475 0.848596439731857 0.822671794302725 1 1 1 + Force (eV/Angstrom) + 1 0.596177128362317 -0.060628139307941 -0.390752604789724 + 1 -0.447508154991274 0.596497050702094 0.515844905272587 + 1 0.393550137344685 0.349913109032020 0.382034935598962 + 1 -0.306437419969521 -1.072385697347098 0.370464728450283 + 6 -0.235026816085658 0.190521445273137 -0.883283291351199 + Velocity (bohr/fs) + 1 0.072538652930035 0.033780217190120 0.003895333808553 + 1 0.023922147506654 0.035182333151187 0.073838989865785 + 1 0.006344110410731 -0.004453964223345 0.031090768311766 + 1 0.007939794498790 0.046172383994283 0.012522462816359 + 6 0.009958663944497 0.010301419718366 0.009045151630753 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5000000000E+03, Etot,Ep,Ek (eV) = -0.2193392892E+03 -0.2196196909E+03 0.2804016206E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5000000000E+03 0.43386E+03 0.30000E+03 0.43726E+03 0.10000E+03 0.21797E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.938431343319872 0.851808284567200 0.723134936488720 1 1 1 + 1 0.804392393413432 0.924053442349523 0.840135343108510 1 1 1 + 1 0.964299386432361 0.879575424721022 0.898088920149402 1 1 1 + 1 0.851809559683816 0.747005039508001 0.850430850230393 1 1 1 + 6 0.886530177017504 0.849133915016130 0.823185920544706 1 1 1 + Force (eV/Angstrom) + 1 0.890679029703229 -0.050784038348911 -0.716118409438668 + 1 -0.497801333483688 0.643838695341341 0.692450777177875 + 1 0.350680735258709 0.359349777650434 0.387967701405145 + 1 -0.139572635498304 -0.505102424126966 0.320607033165889 + 6 -0.605988759700901 -0.441975417679176 -0.691883640615265 + Velocity (bohr/fs) + 1 0.059483638245385 0.035018857586352 0.013998427429326 + 1 0.032687332551098 0.024123637675647 0.063328693318425 + 1 -0.000389423196455 -0.010940844927098 0.024286931588888 + 1 0.012053104025653 0.060840831253270 0.006313930020430 + 6 0.010667377440507 0.010561950974048 0.010308731998428 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5010000000E+03, Etot,Ep,Ek (eV) = -0.2193391758E+03 -0.2195979710E+03 0.2587951294E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5010000000E+03 0.40043E+03 0.30000E+03 0.43689E+03 0.10000E+03 0.21837E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.941152804806757 0.853685707837815 0.724218434114932 1 1 1 + 1 0.806360379219565 0.925021870448517 0.843155147767419 1 1 1 + 1 0.964110943990004 0.878824476101406 0.899188448703808 1 1 1 + 1 0.852514181647224 0.750466338591974 0.850611527173659 1 1 1 + 6 0.887119010105272 0.849710581513273 0.823759224935673 1 1 1 + Force (eV/Angstrom) + 1 1.040952064077312 -0.034695909076687 -0.815682868009683 + 1 -0.400247160360590 0.545051221870776 0.798933096969448 + 1 0.193344218681380 0.313529769622826 0.282056097467172 + 1 0.120070782895020 0.306128772634586 0.202637272235021 + 6 -0.968120094730129 -1.126337225959756 -0.476292886571256 + Velocity (bohr/fs) + 1 0.042013601445488 0.035791954391424 0.027852327779820 + 1 0.040809452911485 0.013371092496810 0.049840335604565 + 1 -0.005309687731436 -0.017026494765005 0.018227109679417 + 1 0.012229482467552 0.062640386574664 0.001581609599557 + 6 0.011862151480430 0.011752325596380 0.011195396846797 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5020000000E+03, Etot,Ep,Ek (eV) = -0.2193384251E+03 -0.2195773625E+03 0.2389373533E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5020000000E+03 0.36970E+03 0.30000E+03 0.43622E+03 0.10000E+03 0.21874E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.942877871404497 0.855596341885056 0.726082699913758 1 1 1 + 1 0.808711479905566 0.925468577835737 0.845410217063327 1 1 1 + 1 0.963737433283711 0.877773418119575 0.900017994361147 1 1 1 + 1 0.853103872367839 0.753634612516576 0.850598240581645 1 1 1 + 6 0.887785613064096 0.850377727591726 0.824370790319852 1 1 1 + Force (eV/Angstrom) + 1 1.038858199627038 -0.014998822105306 -0.671055066145274 + 1 -0.164481003955383 0.311015395979540 0.830952830033312 + 1 -0.048032772460310 0.227236329915913 0.084349616797106 + 1 0.399594116135873 1.118765748355138 0.069397431108299 + 6 -1.231516621535516 -1.635978936811327 -0.317788169544642 + Velocity (bohr/fs) + 1 0.023203404218539 0.036241402935354 0.041298666734043 + 1 0.045916961195186 0.005628664159866 0.035099339139943 + 1 -0.006623911923158 -0.021917285604672 0.014913267128166 + 1 0.007529534874600 0.049753371141017 -0.000878723687455 + 6 0.013531711268788 0.013848968171033 0.011798117191563 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5030000000E+03, Etot,Ep,Ek (eV) = -0.2193378079E+03 -0.2195683639E+03 0.2305560076E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5030000000E+03 0.35673E+03 0.30000E+03 0.43543E+03 0.10000E+03 0.21909E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.943608547351240 0.857521332741035 0.728589296768275 1 1 1 + 1 0.811220021109107 0.925617582608500 0.846869901843906 1 1 1 + 1 0.963409899342960 0.876504850489058 0.900766800923980 1 1 1 + 1 0.853311073299741 0.755732008624340 0.850518527063683 1 1 1 + 6 0.888551144750234 0.851176293182755 0.825007883884990 1 1 1 + Force (eV/Angstrom) + 1 0.855613978556062 -0.006755278746388 -0.280903012429070 + 1 0.171146047322814 -0.026127765703867 0.775284082648132 + 1 -0.319462475160035 0.128228823329787 -0.163101623734532 + 1 0.566120697830333 1.567787608505189 0.021167062602652 + 6 -1.279318492344863 -1.665222920583099 -0.354372148558505 + Velocity (bohr/fs) + 1 0.006069439676446 0.036438151136215 0.049908355570696 + 1 0.045856681282900 0.003052086571746 0.020572228831847 + 1 -0.003300215426251 -0.025132179653685 0.015625515167500 + 1 -0.001204572477739 0.025455674670735 -0.001697806090399 + 6 0.015437475666305 0.016354633690071 0.012308297727347 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5040000000E+03, Etot,Ep,Ek (eV) = -0.2193390471E+03 -0.2195790528E+03 0.2400057709E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5040000000E+03 0.37135E+03 0.30000E+03 0.43478E+03 0.10000E+03 0.21946E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.943520233236159 0.859452789721103 0.731364772791764 1 1 1 + 1 0.813564742043939 0.925791596767489 0.847587487997427 1 1 1 + 1 0.963388153524936 0.875113542774136 0.901671727667472 1 1 1 + 1 0.852976385907075 0.756328725100172 0.850418552523410 1 1 1 + 6 0.889419445126672 0.852108627479254 0.825673444451743 1 1 1 + Force (eV/Angstrom) + 1 0.518832750068277 -0.011472665765366 0.305304198902369 + 1 0.521018366432384 -0.374735425031766 0.655935060967893 + 1 -0.529699312638737 0.048604232153002 -0.372321550156773 + 1 0.508700485036880 1.376698430893154 0.119407886172511 + 6 -1.025548747854957 -1.034974376985428 -0.710458726719466 + Velocity (bohr/fs) + 1 -0.006361316385556 0.036603008112494 0.049687666627024 + 1 0.039596615466597 0.006677569054619 0.007628012315456 + 1 0.004379764322302 -0.026731491238940 0.020467983577496 + 1 -0.010925458457706 -0.001174813744314 -0.002969192503753 + 6 0.017186907121637 0.018404127042912 0.013116521557045 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5050000000E+03, Etot,Ep,Ek (eV) = -0.2193395689E+03 -0.2195954808E+03 0.2559119575E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5050000000E+03 0.39596E+03 0.30000E+03 0.43440E+03 0.10000E+03 0.21986E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.942935294619021 0.861395228288055 0.733848012934353 1 1 1 + 1 0.815410746414024 0.926324306081777 0.847677215899916 1 1 1 + 1 0.963873433636454 0.873675711294884 0.902933039015496 1 1 1 + 1 0.852154772573352 0.755607671692286 0.850204281262268 1 1 1 + 6 0.890370128664368 0.853124102105432 0.826396076743241 1 1 1 + Force (eV/Angstrom) + 1 0.106189371107381 -0.025883344552487 0.954923368836032 + 1 0.773820224678114 -0.625825362831344 0.506586448122999 + 1 -0.607437857347836 0.001224330446857 -0.462266286736094 + 1 0.266590581539722 0.697962098914122 0.304805940281461 + 6 -0.537937340975820 -0.049078984353498 -1.300462454745698 + Velocity (bohr/fs) + 1 -0.012014134614071 0.036940862932211 0.038289930249968 + 1 0.027885850450719 0.015726829982746 -0.002886051995210 + 1 0.014664247871030 -0.027182150179516 0.028016153758754 + 1 -0.017937337437773 -0.019938435804307 -0.006805862550657 + 6 0.018373618310929 0.019226941049944 0.014642843207027 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5060000000E+03, Etot,Ep,Ek (eV) = -0.2193388415E+03 -0.2196099695E+03 0.2711279448E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5060000000E+03 0.41951E+03 0.30000E+03 0.43425E+03 0.10000E+03 0.22028E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.942248711987422 0.863362442282345 0.735417204489049 1 1 1 + 1 0.816516053355674 0.927456052772079 0.847282041408492 1 1 1 + 1 0.964940150681930 0.872236707891735 0.904636829687423 1 1 1 + 1 0.851077979868641 0.754218531931363 0.849698251051258 1 1 1 + 6 0.891364025144210 0.854143519286160 0.827223176236657 1 1 1 + Force (eV/Angstrom) + 1 -0.220689333707562 -0.027672253682254 1.389808155630441 + 1 0.807888475677973 -0.660028692533149 0.369179367961251 + 1 -0.511796589497054 -0.014793385755267 -0.378936126870835 + 1 -0.031491459643134 -0.102436502386020 0.472545387597329 + 6 -0.043930700037776 0.802841357644282 -1.847917116104122 + Velocity (bohr/fs) + 1 -0.010978575305333 0.037425229887689 0.017083735055555 + 1 0.013580577932116 0.027356337158751 -0.010806643605247 + 1 0.024786815807035 -0.027059429077986 0.035624147422344 + 1 -0.020063618343263 -0.025324481887394 -0.013836374923448 + 6 0.018815265550322 0.018654823236526 0.017032514142735 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5070000000E+03, Etot,Ep,Ek (eV) = -0.2193390045E+03 -0.2196326704E+03 0.2936659871E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5070000000E+03 0.45438E+03 0.30000E+03 0.43445E+03 0.10000E+03 0.22073E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.941773372247579 0.865356144040185 0.735656077587258 1 1 1 + 1 0.816848052883905 0.929219576120139 0.846533489995970 1 1 1 + 1 0.966496757246486 0.870811864654522 0.906703336408587 1 1 1 + 1 0.850031330655185 0.752927443954919 0.848739902404713 1 1 1 + 6 0.892361450612755 0.855098443570601 0.828198720408190 1 1 1 + Force (eV/Angstrom) + 1 -0.311648716528822 0.007993974277072 1.339596710615439 + 1 0.594213949472871 -0.456421089032770 0.258380969500667 + 1 -0.281713438764267 -0.022743601532896 -0.150892143500523 + 1 -0.276832364196246 -0.744005545410099 0.555698404827275 + 6 0.279720753933034 1.211067744001724 -1.996785805489770 + Velocity (bohr/fs) + 1 -0.006164009336935 0.037603203966940 -0.007601518566973 + 1 0.000899698522234 0.037453720055513 -0.016482417941721 + 1 0.031963470520995 -0.026719937468334 0.040416014467152 + 1 -0.017275079389784 -0.017669099981609 -0.023136006178486 + 6 0.018636297091773 0.017126233706877 0.019950705746197 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5080000000E+03, Etot,Ep,Ek (eV) = -0.2193404774E+03 -0.2196611008E+03 0.3206234521E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5080000000E+03 0.49609E+03 0.30000E+03 0.43507E+03 0.10000E+03 0.22123E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.941596341333929 0.867342193999841 0.734612694410624 1 1 1 + 1 0.816611273346562 0.931419983793717 0.845537617418193 1 1 1 + 1 0.968323018716656 0.869408791495981 0.908914276447848 1 1 1 + 1 0.849249664203524 0.752348514922700 0.847249641608143 1 1 1 + 6 0.893336405886658 0.855956081802617 0.829334668000191 1 1 1 + Force (eV/Angstrom) + 1 -0.172480174199165 0.087800664817519 0.791217699413911 + 1 0.215206279131964 -0.100854443659556 0.159633913859934 + 1 -0.001393340957807 -0.042587415395459 0.135934313900467 + 1 -0.422584442147663 -1.116193650669733 0.543128316208887 + 6 0.387917700614766 1.165453540477038 -1.623303900661070 + Velocity (bohr/fs) + 1 -0.001785456121395 0.036736819140353 -0.026873006935959 + 1 -0.006420851051563 0.042493825329840 -0.020263023575337 + 1 0.034523941760027 -0.026129071399969 0.040551295905933 + 1 -0.010949421563796 -0.000845106769194 -0.033074002784060 + 6 0.018129548723448 0.015322415674836 0.022698412291984 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5090000000E+03, Etot,Ep,Ek (eV) = -0.2193408240E+03 -0.2196749672E+03 0.3341432206E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5090000000E+03 0.51701E+03 0.30000E+03 0.43588E+03 0.10000E+03 0.22175E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.941584407709561 0.869244201536501 0.732811961016720 1 1 1 + 1 0.816168499273986 0.933716928911888 0.844388943936903 1 1 1 + 1 0.970150613886867 0.868046482830355 0.910995100739898 1 1 1 + 1 0.848872493782869 0.752838001706351 0.845239500696921 1 1 1 + 6 0.894280199417591 0.856720098208108 0.830601016908852 1 1 1 + Force (eV/Angstrom) + 1 0.050159579852019 0.185582521040036 0.008305993644263 + 1 -0.197696854122062 0.276297676693176 0.050611973149395 + 1 0.249958293136373 -0.080818009128016 0.393675496579319 + 1 -0.458872614846688 -1.205357667851159 0.451927812579929 + 6 0.364905941156911 0.817599496634206 -0.898337249008108 + Velocity (bohr/fs) + 1 -0.000679165540594 0.034264289922542 -0.034104050371266 + 1 -0.006579209601626 0.040907083561570 -0.022164527125837 + 1 0.032275873339662 -0.025012969409960 0.035761404653685 + 1 -0.002977357295002 0.020151442260275 -0.042073478534826 + 6 0.017558143422413 0.013817246396446 0.024612378645166 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5100000000E+03, Etot,Ep,Ek (eV) = -0.2193402535E+03 -0.2196682594E+03 0.3280059046E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5100000000E+03 0.50751E+03 0.30000E+03 0.43660E+03 0.10000E+03 0.22225E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.941524461548658 0.870968570273201 0.731003277161021 1 1 1 + 1 0.815914959789481 0.935749403068868 0.843191824890139 1 1 1 + 1 0.971738950041820 0.866761532819393 0.912699100520704 1 1 1 + 1 0.848934554277816 0.754481251723954 0.842796776405295 1 1 1 + 6 0.895194679758821 0.857418436184059 0.831939529976072 1 1 1 + Force (eV/Angstrom) + 1 0.206827418312560 0.264021889707314 -0.691644770230119 + 1 -0.519980759411364 0.554527173414311 -0.080279432939054 + 1 0.404484131596004 -0.132972245622504 0.545073020766535 + 1 -0.378045485119862 -1.008035067444437 0.306189390277614 + 6 0.292245715262591 0.317097156740605 -0.081284887174714 + Velocity (bohr/fs) + 1 -0.003003404537102 0.030197982631029 -0.027923805286069 + 1 -0.000088397583089 0.033392946544217 -0.021896209010668 + 1 0.026356972323675 -0.023079409927522 0.027271185586139 + 1 0.004591888226047 0.040169784614952 -0.048930033844585 + 6 0.017059354703213 0.012955993312948 0.025355927665902 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5110000000E+03, Etot,Ep,Ek (eV) = -0.2193395514E+03 -0.2196522395E+03 0.3126881730E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5110000000E+03 0.48381E+03 0.30000E+03 0.43707E+03 0.10000E+03 0.22274E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.941266541062469 0.872440218379811 0.729856632738205 1 1 1 + 1 0.816159143676696 0.937251086173552 0.842071548975200 1 1 1 + 1 0.972940115706056 0.865603863276484 0.913881358723925 1 1 1 + 1 0.849358478303503 0.757089388621502 0.840060968931348 1 1 1 + 6 0.896085683765126 0.858091301488669 0.833284572724091 1 1 1 + Force (eV/Angstrom) + 1 0.244611603491037 0.300366749780090 -1.155118511776461 + 1 -0.698061168471370 0.685137146552163 -0.225139291559988 + 1 0.445467315095860 -0.186373323384930 0.569380016261173 + 1 -0.188144353901308 -0.557375619172376 0.135583665616294 + 6 0.198354172681692 -0.244433441409214 0.669530652160590 + Velocity (bohr/fs) + 1 -0.007086304397852 0.025093545074067 -0.011221329020681 + 1 0.010927803891636 0.022181188067630 -0.019133944324851 + 1 0.018669850750802 -0.020191188227009 0.017191861624478 + 1 0.009712616172121 0.054327654816049 -0.052925512882233 + 6 0.016686981465838 0.012900840379606 0.024909439631024 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5120000000E+03, Etot,Ep,Ek (eV) = -0.2193393975E+03 -0.2196380489E+03 0.2986513715E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5120000000E+03 0.46209E+03 0.30000E+03 0.43732E+03 0.10000E+03 0.22320E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.940774479389616 0.873624356710824 0.729815662842786 1 1 1 + 1 0.817071508745906 0.938096958915063 0.841166775432751 1 1 1 + 1 0.973714881950607 0.864624589486177 0.914518608796837 1 1 1 + 1 0.849962493304671 0.760231043091514 0.837195381349235 1 1 1 + 6 0.896960753820140 0.858783802329535 0.834575831532732 1 1 1 + Force (eV/Angstrom) + 1 0.158660260500770 0.285857536854098 -1.325134692648664 + 1 -0.704044543111906 0.643612939770713 -0.373138525250474 + 1 0.368013960605989 -0.227901419965994 0.459801901251817 + 1 0.084298497276964 0.070704658557583 -0.028894892746737 + 6 0.091509834370694 -0.772358319099189 1.260074754156700 + Velocity (bohr/fs) + 1 -0.010733571377031 0.019791621796135 0.011210549868556 + 1 0.023608713024634 0.010163721077856 -0.013723006641204 + 1 0.011312572299292 -0.016444409126739 0.007883745788782 + 1 0.010651817732183 0.058729198992242 -0.053890426314289 + 6 0.016466970003633 0.013672601745437 0.023444837967503 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5130000000E+03, Etot,Ep,Ek (eV) = -0.2193395566E+03 -0.2196277758E+03 0.2882192358E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5130000000E+03 0.44595E+03 0.30000E+03 0.43741E+03 0.10000E+03 0.22365E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.940130548790104 0.874534873423154 0.731043106240109 1 1 1 + 1 0.818657782257873 0.938326768087554 0.840619168499920 1 1 1 + 1 0.974137386797024 0.863863461965924 0.914715738445153 1 1 1 + 1 0.850485818142720 0.763305019363022 0.834357451835585 1 1 1 + 6 0.897828472816068 0.859538347339520 0.835765867516142 1 1 1 + Force (eV/Angstrom) + 1 -0.035305493666909 0.220880081820601 -1.196447692283729 + 1 -0.534318691961728 0.430914332956879 -0.511791117488188 + 1 0.191209189366759 -0.246256174826155 0.236414431811201 + 1 0.359232656282887 0.694273383547583 -0.164054180901938 + 6 0.016150740474237 -1.096342393788768 1.631298042790707 + Velocity (bohr/fs) + 1 -0.011849215209318 0.015208590970713 0.034016217679858 + 1 0.034808704243472 0.000445493276758 -0.005719535650423 + 1 0.006254852406071 -0.012156038196782 0.001587033648218 + 1 0.006640438126864 0.051810592955240 -0.052145358413901 + 6 0.016385253888774 0.015090975763129 0.021250239323446 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5140000000E+03, Etot,Ep,Ek (eV) = -0.2193399741E+03 -0.2196184208E+03 0.2784467048E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5140000000E+03 0.43083E+03 0.30000E+03 0.43734E+03 0.10000E+03 0.22408E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.939520412458997 0.875233964660445 0.733415784280660 1 1 1 + 1 0.820755503349626 0.938144107892977 0.840561445848387 1 1 1 + 1 0.974376867020486 0.863338049809023 0.914686573204678 1 1 1 + 1 0.850665287009791 0.765714440104157 0.831676554286264 1 1 1 + 6 0.898694894409936 0.860380962421659 0.836824860006982 1 1 1 + Force (eV/Angstrom) + 1 -0.319669101890510 0.108600942191415 -0.775781342145796 + 1 -0.208405260326437 0.070669316476545 -0.629644472063295 + 1 -0.040080933573729 -0.233459899790740 -0.053657646536204 + 1 0.511656185648878 1.058068735177271 -0.274779132173004 + 6 0.052499550382292 -0.998546556650410 1.732970707621995 + Velocity (bohr/fs) + 1 -0.008638757856781 0.012228702298963 0.051853429930296 + 1 0.041526040084885 -0.004090924076453 0.004603823617495 + 1 0.004888019888874 -0.007817395324422 -0.000065853269199 + 1 -0.001236045206913 0.035962079541523 -0.048176466966086 + 6 0.016333147209419 0.016681030305711 0.018696705014175 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5150000000E+03, Etot,Ep,Ek (eV) = -0.2193404034E+03 -0.2196032197E+03 0.2628163416E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5150000000E+03 0.40665E+03 0.30000E+03 0.43704E+03 0.10000E+03 0.22448E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.939216262032843 0.875829103537690 0.736531036922947 1 1 1 + 1 0.823052709070331 0.937893803329186 0.841106416207985 1 1 1 + 1 0.974654712543123 0.863036104475427 0.914708768835291 1 1 1 + 1 0.850355000751748 0.767111081951357 0.829258674153776 1 1 1 + 6 0.899557098672416 0.861303791557175 0.837744641557766 1 1 1 + Force (eV/Angstrom) + 1 -0.661316041032653 -0.038503430087258 -0.111793420829845 + 1 0.203693823694643 -0.363188105156917 -0.714983705903090 + 1 -0.249190397848850 -0.188804233858706 -0.329402829442144 + 1 0.451929186985255 0.999181005805947 -0.388046833281079 + 6 0.249013265518866 -0.403375421740853 1.546404375198523 + Velocity (bohr/fs) + 1 0.000233457237603 0.011594727147090 0.059880823888579 + 1 0.041568651208512 -0.001445328849000 0.016764895069951 + 1 0.007504244498935 -0.003998358667845 0.003398618095688 + 1 -0.009950893489259 0.017355923947282 -0.042181743622848 + 6 0.016104294113187 0.017745111726169 0.016207606369507 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5160000000E+03, Etot,Ep,Ek (eV) = -0.2193393159E+03 -0.2195780574E+03 0.2387415156E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5160000000E+03 0.36940E+03 0.30000E+03 0.43636E+03 0.10000E+03 0.22485E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.939545120508958 0.876461097734480 0.739753297752256 1 1 1 + 1 0.825154939929193 0.937991140875214 0.842335765930445 1 1 1 + 1 0.975171082054913 0.862914881751601 0.915046267453480 1 1 1 + 1 0.849612129797727 0.767551311988761 0.827212230799957 1 1 1 + 6 0.900399299497662 0.862259024166916 0.838540199193033 1 1 1 + Force (eV/Angstrom) + 1 -0.990047262614804 -0.193997308553632 0.640561414991264 + 1 0.563931707988072 -0.732737674950178 -0.755387700892839 + 1 -0.349582113727014 -0.120026771017084 -0.498391826415321 + 1 0.209943305469092 0.592583185106939 -0.515492866667560 + 6 0.559552974123940 0.459134672575700 1.134085241604948 + Velocity (bohr/fs) + 1 0.015168699157040 0.013697507783174 0.055098546182266 + 1 0.034626100775245 0.008466431098370 0.030063212056538 + 1 0.012919656295565 -0.001205232673186 0.010885349463366 + 1 -0.015936993442427 0.002959707671025 -0.034009959756304 + 6 0.015490579280211 0.017702789554360 0.014173071464615 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5170000000E+03, Etot,Ep,Ek (eV) = -0.2193373289E+03 -0.2195604947E+03 0.2231657813E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5170000000E+03 0.34530E+03 0.30000E+03 0.43545E+03 0.10000E+03 0.22520E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.940821648014727 0.877278785330056 0.742362415919087 1 1 1 + 1 0.826717377755256 0.938789851807779 0.844288169547957 1 1 1 + 1 0.976022070079384 0.862908548142586 0.915860824608530 1 1 1 + 1 0.848668302004482 0.767424323921307 0.825659215026008 1 1 1 + 6 0.901196550979449 0.863177374116666 0.839244654842620 1 1 1 + Force (eV/Angstrom) + 1 -1.182784668796655 -0.315330701786825 1.178254317325012 + 1 0.702694182136580 -0.872735195582352 -0.734993041229531 + 1 -0.290723472574162 -0.042307131236074 -0.501498679698293 + 1 -0.097641409456782 0.066958880132554 -0.633809419586730 + 6 0.864044494065200 1.167221041509387 0.698524782671717 + Velocity (bohr/fs) + 1 0.034820201933099 0.018303966600552 0.038648832839948 + 1 0.023170496760882 0.022986631264824 0.043542497254716 + 1 0.018710701072116 0.000262945829099 0.019928548236628 + 1 -0.016952673021385 -0.003005315457829 -0.023615452596155 + 6 0.014410045812970 0.016468359304255 0.012782090862388 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5180000000E+03, Etot,Ep,Ek (eV) = -0.2193378017E+03 -0.2195774181E+03 0.2396164701E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5180000000E+03 0.37075E+03 0.30000E+03 0.43480E+03 0.10000E+03 0.22557E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.943230331975743 0.878398306132456 0.743843714063835 1 1 1 + 1 0.827607199698345 0.940423941158298 0.846944105379017 1 1 1 + 1 0.977151337375517 0.862942710739681 0.917155414167192 1 1 1 + 1 0.847817936153155 0.767233243098530 0.824712878933248 1 1 1 + 6 0.901924393067449 0.864001960255103 0.839892997430850 1 1 1 + Force (eV/Angstrom) + 1 -1.112970529292974 -0.359650460001961 1.199293363301724 + 1 0.536246659491276 -0.702651762672181 -0.637607734514836 + 1 -0.092399487490174 0.028436688679792 -0.348644999853340 + 1 -0.363201210703669 -0.382562407504360 -0.707388177171368 + 6 1.031585651546763 1.418906384195027 0.501908869009507 + Velocity (bohr/fs) + 1 0.055583445972459 0.024408623837462 0.017145842125108 + 1 0.011965281559167 0.037234728752693 0.055956558169882 + 1 0.022175737554890 0.000388392733878 0.027617408399828 + 1 -0.012784725239282 -0.000150937489326 -0.011485407968720 + 6 0.012971231920972 0.014505446826209 0.011870942335625 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5190000000E+03, Etot,Ep,Ek (eV) = -0.2193404494E+03 -0.2196210298E+03 0.2805804794E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5190000000E+03 0.43413E+03 0.30000E+03 0.43480E+03 0.10000E+03 0.22600E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.946704346594553 0.879862082825776 0.744177053701158 1 1 1 + 1 0.827983728619328 0.942730605788060 0.850210356622163 1 1 1 + 1 0.978369049068153 0.862949653859298 0.918783725237120 1 1 1 + 1 0.847315224956221 0.767408349385390 0.824443651795549 1 1 1 + 6 0.902569367044828 0.864712564494869 0.840501021273258 1 1 1 + Force (eV/Angstrom) + 1 -0.763891219840131 -0.316374435026984 0.697044074530696 + 1 0.149406076658703 -0.301236215242337 -0.464003785736306 + 1 0.170003237651120 0.084166534796191 -0.109547545831837 + 1 -0.529348217505541 -0.658905137401280 -0.719572179051575 + 6 0.975064609737213 1.190342479413298 0.602786432850044 + Velocity (bohr/fs) + 1 0.072558138464855 0.030522720795121 -0.000004992177893 + 1 0.005764108586203 0.046314081416672 0.065919741026041 + 1 0.021473874566927 -0.000630012107630 0.031761388407363 + 1 -0.004712339468134 0.009268291883189 0.001420291269336 + 6 0.011448151968377 0.012524984803420 0.011032460762403 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5200000000E+03, Etot,Ep,Ek (eV) = -0.2193413497E+03 -0.2196537081E+03 0.3123583096E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5200000000E+03 0.48330E+03 0.30000E+03 0.43528E+03 0.10000E+03 0.22649E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.950909554640591 0.881628691782940 0.743843185714480 1 1 1 + 1 0.828217246679074 0.945325612442061 0.853920750315866 1 1 1 + 1 0.979424034384638 0.862876033129721 0.920516894752075 1 1 1 + 1 0.847319203622060 0.768214156867814 0.824863196087697 1 1 1 + 6 0.903136013292639 0.865327547559494 0.841060622793465 1 1 1 + Force (eV/Angstrom) + 1 -0.255991020864143 -0.215103651189090 -0.038223695348129 + 1 -0.285669937906022 0.162972118826614 -0.236366456302098 + 1 0.409117852336306 0.120948956148271 0.133348883407657 + 1 -0.568582660921284 -0.724219302780686 -0.660804714021895 + 6 0.706234191667348 0.653027820710800 0.808169795319205 + Velocity (bohr/fs) + 1 0.081782146265327 0.035329509086337 -0.005963488241609 + 1 0.006996504708916 0.047564568044406 0.072254021904704 + 1 0.016236193942375 -0.002485115386184 0.031546124610525 + 1 0.005217554967516 0.021777530809098 0.013904680859754 + 6 0.010172019027750 0.011125836978062 0.009961522200474 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5210000000E+03, Etot,Ep,Ek (eV) = -0.2193408162E+03 -0.2196582518E+03 0.3174356298E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5210000000E+03 0.49116E+03 0.30000E+03 0.43584E+03 0.10000E+03 0.22698E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.955359796203212 0.883601197040306 0.743545905286446 1 1 1 + 1 0.828724206788589 0.947764622876952 0.857857392976407 1 1 1 + 1 0.980087413832618 0.862686640573647 0.922122423282890 1 1 1 + 1 0.847867427193067 0.769713183987158 0.825915259842073 1 1 1 + 6 0.903645927176025 0.865890072370553 0.841555303379673 1 1 1 + Force (eV/Angstrom) + 1 0.248710906384466 -0.098355111875590 -0.685236813750654 + 1 -0.621750764110178 0.539019659044378 0.002532851725865 + 1 0.559605135505463 0.141845307750604 0.309739498648690 + 1 -0.473393511777441 -0.572389840113730 -0.536241176863568 + 6 0.292194554848582 -0.016096165291049 0.913029753138623 + Velocity (bohr/fs) + 1 0.081847988997035 0.038164489400964 0.000579625377717 + 1 0.015203389091888 0.041215621689111 0.074368857232294 + 1 0.007474880096790 -0.004861876391894 0.027538749514393 + 1 0.014641384465951 0.033504309030045 0.024730990206434 + 6 0.009414195486073 0.010642395566143 0.008655103948499 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5220000000E+03, Etot,Ep,Ek (eV) = -0.2193393717E+03 -0.2196462956E+03 0.3069239763E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5220000000E+03 0.47489E+03 0.30000E+03 0.43623E+03 0.10000E+03 0.22745E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.959571972743871 0.885667847392509 0.743904530622603 1 1 1 + 1 0.829826304085549 0.949687685986356 0.861791611202047 1 1 1 + 1 0.980215141624581 0.862361474292184 0.923431470482748 1 1 1 + 1 0.848868781020468 0.771760100227403 0.827480611370607 1 1 1 + 6 0.904132368834243 0.866453890199602 0.841976639546570 1 1 1 + Force (eV/Angstrom) + 1 0.650420118598861 0.007933487018849 -1.086390014542400 + 1 -0.788479560222448 0.753685976013596 0.220202851232577 + 1 0.589228912091362 0.152725726859759 0.382030796440592 + 1 -0.250009799463571 -0.218842807372412 -0.357327371531837 + 6 -0.190824744072840 -0.696470567894812 0.842376372429380 + Velocity (bohr/fs) + 1 0.073716078020367 0.038982279670980 0.016602553350671 + 1 0.027957778758604 0.029524147531022 0.072354393425067 + 1 -0.002915392224417 -0.007526032519530 0.021282248181816 + 1 0.021183980777037 0.040660366681720 0.032812593093218 + 6 0.009337254162730 0.011183245223476 0.007322722352114 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5230000000E+03, Etot,Ep,Ek (eV) = -0.2193388347E+03 -0.2196387712E+03 0.2999364759E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5230000000E+03 0.46408E+03 0.30000E+03 0.43651E+03 0.10000E+03 0.22792E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.963161569912882 0.887726903844675 0.745303043860868 1 1 1 + 1 0.831683130664590 0.950889324084527 0.865515052194886 1 1 1 + 1 0.979778862007552 0.861890119594428 0.924374839428818 1 1 1 + 1 0.850109443164762 0.774016491872248 0.829387995139657 1 1 1 + 6 0.904634139598655 0.867073656073273 0.842330306937434 1 1 1 + Force (eV/Angstrom) + 1 0.902044637723478 0.085081478186581 -1.212488317982581 + 1 -0.776973005401635 0.784116070103757 0.387973265607492 + 1 0.495237093201709 0.157507771918921 0.339438464765696 + 1 0.056486057021944 0.253921716723805 -0.147489306173013 + 6 -0.670110124107767 -1.288086581347840 0.632852296395874 + Velocity (bohr/fs) + 1 0.059675293260367 0.038141034740563 0.037394043608314 + 1 0.042116027721360 0.015615975094200 0.066853933644613 + 1 -0.012723507801822 -0.010331842934197 0.014757143784888 + 1 0.022934246090634 0.040343106393644 0.037378250565342 + 6 0.009990717630438 0.012689556147262 0.006202999969827 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5240000000E+03, Etot,Ep,Ek (eV) = -0.2193390846E+03 -0.2196457576E+03 0.3066730200E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5240000000E+03 0.47451E+03 0.30000E+03 0.43689E+03 0.10000E+03 0.22839E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.965887733790558 0.889704520667725 0.747862145761067 1 1 1 + 1 0.834283672500368 0.951340409614804 0.868867126827721 1 1 1 + 1 0.978868543550879 0.861267999127184 0.924993299319857 1 1 1 + 1 0.851296037095480 0.776029830729633 0.831436555045385 1 1 1 + 6 0.905189740851897 0.867796894984932 0.842633136790934 1 1 1 + Force (eV/Angstrom) + 1 0.973103931287302 0.121130272711191 -1.056133834688134 + 1 -0.583744074489782 0.618318372543693 0.480461814564196 + 1 0.287612252943584 0.165359283858910 0.181646635824057 + 1 0.351318977736162 0.690380359814262 0.056940053170997 + 6 -1.021230196989395 -1.601515236644810 0.336290118970540 + Velocity (bohr/fs) + 1 0.042716095092886 0.036276016679736 0.057911891255222 + 1 0.054422610244541 0.002932092855308 0.058999642596094 + 1 -0.019803745291252 -0.013251913626823 0.010044351620540 + 1 0.019245980258019 0.031802659886826 0.038197195128433 + 6 0.011274472246666 0.014882810589693 0.005467405226421 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5250000000E+03, Etot,Ep,Ek (eV) = -0.2193405308E+03 -0.2196621853E+03 0.3216545263E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5250000000E+03 0.49769E+03 0.30000E+03 0.43750E+03 0.10000E+03 0.22889E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.967682446723275 0.891566192108835 0.751432174476680 1 1 1 + 1 0.837442971681908 0.951199643428247 0.871759305454792 1 1 1 + 1 0.977682923868744 0.860487597456611 0.925437887823527 1 1 1 + 1 0.852146349994672 0.777382340442408 0.833430612174353 1 1 1 + 6 0.905827378353709 0.868648784912229 0.842908952186898 1 1 1 + Force (eV/Angstrom) + 1 0.837587431271395 0.100321328930243 -0.624913506620609 + 1 -0.235372172925301 0.273189914348951 0.480672928643089 + 1 0.011263803297457 0.180512626230498 -0.052424803647325 + 1 0.507184288123231 0.876377773446939 0.224821971350028 + 6 -1.114525316839377 -1.434406432989221 -0.030074263810103 + Velocity (bohr/fs) + 1 0.026339860086622 0.034273166527588 0.073115601223234 + 1 0.061830852445555 -0.005130876636939 0.050306958269592 + 1 -0.022506836848408 -0.016380044571063 0.008875644940084 + 1 0.011481514415817 0.017632603123534 0.035648886109674 + 6 0.012895545170792 0.017187124162359 0.005234982447445 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5260000000E+03, Etot,Ep,Ek (eV) = -0.2193421627E+03 -0.2196652531E+03 0.3230903502E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5260000000E+03 0.49991E+03 0.30000E+03 0.43812E+03 0.10000E+03 0.22939E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.968675424528573 0.893331836400505 0.755600367743421 1 1 1 + 1 0.840827568106465 0.950797381017399 0.874191385998600 1 1 1 + 1 0.976486522521991 0.859534409867831 0.925932657126315 1 1 1 + 1 0.852511188250046 0.777895985077186 0.835209470668387 1 1 1 + 6 0.906554546576607 0.869615901869667 0.843187183472823 1 1 1 + Force (eV/Angstrom) + 1 0.482343952608156 0.011761202870163 0.058128792711193 + 1 0.212373561995572 -0.193949994745736 0.389407608671215 + 1 -0.262583700044849 0.200754948405295 -0.290098263102997 + 1 0.454417780229105 0.699829337211285 0.348129317060624 + 6 -0.882221829833602 -0.718345873405770 -0.508396912187296 + Velocity (bohr/fs) + 1 0.014402151108981 0.033259470920035 0.078241709330262 + 1 0.062038856230844 -0.005847537450666 0.042437785395591 + 1 -0.020233852188521 -0.019828300597248 0.011973488312045 + 1 0.002784603512351 0.003377088022270 0.030467006337024 + 6 0.014411108499478 0.018821097926514 0.005643690765499 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5270000000E+03, Etot,Ep,Ek (eV) = -0.2193412432E+03 -0.2196318416E+03 0.2905983748E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5270000000E+03 0.44963E+03 0.30000E+03 0.43824E+03 0.10000E+03 0.22984E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.969206704753575 0.895086222918800 0.759712920376968 1 1 1 + 1 0.844008881460587 0.950580766716760 0.876250727235322 1 1 1 + 1 0.975541465176298 0.858389060496136 0.926705107252918 1 1 1 + 1 0.852441059738570 0.777739756046370 0.836655101260531 1 1 1 + 6 0.907352584393392 0.870640724132729 0.843506254694332 1 1 1 + Force (eV/Angstrom) + 1 -0.036215825099587 -0.131894515789507 0.877444481141952 + 1 0.646417040255239 -0.653919604761864 0.244814106568583 + 1 -0.452618395555782 0.211778027888763 -0.437322990733701 + 1 0.242985135174226 0.252608055492777 0.439109997836924 + 6 -0.399370370638960 0.325303435710760 -1.127511684864029 + Velocity (bohr/fs) + 1 0.010367283980294 0.034345979314081 0.069780207765165 + 1 0.054271791663994 0.001820755502685 0.036701764299115 + 1 -0.013765429222181 -0.023559326826963 0.018552423655585 + 1 -0.003522840303231 -0.005236935821989 0.023347065140246 + 6 0.015383857675357 0.019119423483749 0.006885371808040 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5280000000E+03, Etot,Ep,Ek (eV) = -0.2193376814E+03 -0.2195774593E+03 0.2397778152E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5280000000E+03 0.37100E+03 0.30000E+03 0.43756E+03 0.10000E+03 0.23021E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.969772650612356 0.896966858306735 0.762985586884450 1 1 1 + 1 0.846571447172628 0.950990081481043 0.878075733450295 1 1 1 + 1 0.975029652234097 0.857040998096720 0.927896161086561 1 1 1 + 1 0.852138346888986 0.777341731659038 0.837680417630037 1 1 1 + 6 0.908182703955405 0.871639414507416 0.843915899842384 1 1 1 + Force (eV/Angstrom) + 1 -0.514520555625870 -0.262222303235191 1.545793736910484 + 1 0.912894366536055 -0.919415903063286 0.129443694494825 + 1 -0.505943684071421 0.191314380964875 -0.423668800147976 + 1 -0.008155766478396 -0.255325727910668 0.510285384666705 + 6 0.113151980952364 1.252662396308569 -1.768388320052513 + Velocity (bohr/fs) + 1 0.015348247927963 0.037910446335755 0.047863983191746 + 1 0.040169084502749 0.016050299285031 0.033316905990363 + 1 -0.005096012551476 -0.027204970779945 0.026339396188562 + 1 -0.005646681509775 -0.005212356678848 0.014760553811352 + 6 0.015601102055111 0.017921721935552 0.009083406676053 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5290000000E+03, Etot,Ep,Ek (eV) = -0.2193364491E+03 -0.2195535912E+03 0.2171421077E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5290000000E+03 0.33598E+03 0.30000E+03 0.43655E+03 0.10000E+03 0.23054E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.970831093359013 0.899098491768242 0.764778626200361 1 1 1 + 1 0.848260194279053 0.952279457237974 0.879776836711349 1 1 1 + 1 0.975002126434792 0.855509810385398 0.929492748894077 1 1 1 + 1 0.851843440704393 0.777188103972704 0.838217290999299 1 1 1 + 6 0.909003733927173 0.872537477497581 0.844467601055975 1 1 1 + Force (eV/Angstrom) + 1 -0.659629954018266 -0.264340519425779 1.699959306499919 + 1 0.901944184056809 -0.852699417747034 0.122357085336204 + 1 -0.427649053902944 0.123257247004358 -0.246494388893322 + 1 -0.200320082133141 -0.651554947649934 0.562241164840049 + 6 0.378771341149620 1.653536568425372 -2.145481255835593 + Velocity (bohr/fs) + 1 0.025967487118172 0.042672780054116 0.018508779035874 + 1 0.023755341543851 0.032077645276664 0.031039572132954 + 1 0.003347576672700 -0.030050016055164 0.032400478769073 + 1 -0.003761186521182 0.002989643602765 0.005060420929312 + 6 0.015227724309839 0.015715869990726 0.012054096887058 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5300000000E+03, Etot,Ep,Ek (eV) = -0.2193393905E+03 -0.2195777443E+03 0.2383538547E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5300000000E+03 0.36880E+03 0.30000E+03 0.43587E+03 0.10000E+03 0.23091E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.972520931092617 0.901483150850850 0.764944471697072 1 1 1 + 1 0.849085604247966 0.954385033251517 0.881360820290637 1 1 1 + 1 0.975383944491329 0.853860641361388 0.931325280082439 1 1 1 + 1 0.851740280050568 0.777658141911560 0.838215989516474 1 1 1 + 6 0.909794336890431 0.873302710556406 0.845191650515952 1 1 1 + Force (eV/Angstrom) + 1 -0.368295405750021 -0.087234633668343 1.241861347519256 + 1 0.643110052243934 -0.485130034832729 0.229762191079108 + 1 -0.271238774772610 0.012609171825235 0.026064330931954 + 1 -0.285246868180125 -0.852673906668821 0.591561325947133 + 6 0.274720724789176 1.418021815070628 -2.097222206231424 + Velocity (bohr/fs) + 1 0.035264238408064 0.045852492206327 -0.008097603129898 + 1 0.009781578927935 0.044177227771380 0.027854938826556 + 1 0.009668450324648 -0.031278817633511 0.034394089887049 + 1 0.000630372777123 0.016594173745725 -0.005374786931426 + 6 0.014731713278911 0.013384507576762 0.015274377327829 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5310000000E+03, Etot,Ep,Ek (eV) = -0.2193415311E+03 -0.2196092399E+03 0.2677087910E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5310000000E+03 0.41422E+03 0.30000E+03 0.43565E+03 0.10000E+03 0.23133E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.974563299622449 0.903951310553845 0.763921612792883 1 1 1 + 1 0.849295432009660 0.956954973671413 0.882724876477674 1 1 1 + 1 0.976025391149652 0.852199402891726 0.933132862604070 1 1 1 + 1 0.851910156485969 0.778944355687931 0.837648448048035 1 1 1 + 6 0.910562871315437 0.873954032774714 0.846084171533787 1 1 1 + Force (eV/Angstrom) + 1 0.153638138639701 0.192290752098328 0.455033004794914 + 1 0.267968034469521 0.015057371059267 0.381171523405686 + 1 -0.102582264285582 -0.116187410247062 0.301216457909715 + 1 -0.253246814052925 -0.841816486372737 0.599591530323931 + 6 -0.073994448200781 0.753335066614584 -1.743072284042209 + Velocity (bohr/fs) + 1 0.037205639314198 0.044902344809686 -0.023444636461426 + 1 0.001541616466307 0.048428653812920 0.022329538811660 + 1 0.013049358475252 -0.030342036463067 0.031434100558148 + 1 0.005500611445062 0.031919465215107 -0.016147798558936 + 6 0.014579358793563 0.011736412639526 0.018189222860730 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5320000000E+03, Etot,Ep,Ek (eV) = -0.2193406176E+03 -0.2196147696E+03 0.2741519926E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5320000000E+03 0.42419E+03 0.30000E+03 0.43554E+03 0.10000E+03 0.23175E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.976458606379313 0.906235410366636 0.762463198231506 1 1 1 + 1 0.849248761908278 0.959510501239762 0.883724076903417 1 1 1 + 1 0.976765029115123 0.850649378517073 0.934652122013095 1 1 1 + 1 0.852322439694864 0.781036352625281 0.836506980116499 1 1 1 + 6 0.911337349774378 0.874544838977177 0.847116714959491 1 1 1 + Force (eV/Angstrom) + 1 0.628786941120447 0.451576021371262 -0.302118934475776 + 1 -0.085416397656965 0.470570663713237 0.499382159705943 + 1 0.030900641615450 -0.232664865337675 0.504833714258331 + 1 -0.118747973000821 -0.644764878851428 0.590405259452777 + 6 -0.461036649212076 -0.042823248050628 -1.294657590451259 + Velocity (bohr/fs) + 1 0.030129238970166 0.039079091983118 -0.024827620222817 + 1 -0.000109415049630 0.044036542055218 0.014365644827050 + 1 0.013697660622570 -0.027186950529829 0.024144030411898 + 1 0.008865002627273 0.045364388130320 -0.026910354502509 + 6 0.014985456036420 0.011197122695575 0.020494908890083 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5330000000E+03, Etot,Ep,Ek (eV) = -0.2193384910E+03 -0.2196052050E+03 0.2667139451E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5330000000E+03 0.41268E+03 0.30000E+03 0.43531E+03 0.10000E+03 0.23216E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.977752040950018 0.908087263532073 0.761293970629466 1 1 1 + 1 0.849283852019506 0.961615600569879 0.884245270849484 1 1 1 + 1 0.977475089117843 0.849322059962127 0.935688156737609 1 1 1 + 1 0.852848387958546 0.783745515762842 0.834800378781279 1 1 1 + 6 0.912148863680631 0.875139085205828 0.848253259277665 1 1 1 + Force (eV/Angstrom) + 1 0.909351674300172 0.615186034658644 -0.834682342641708 + 1 -0.335525987295674 0.770569529564520 0.535904447048405 + 1 0.100888001985650 -0.309231347468272 0.590984947214982 + 1 0.083454437832170 -0.320502756816877 0.568299955286330 + 6 -0.760968256786654 -0.754579211684942 -0.861337442591422 + Velocity (bohr/fs) + 1 0.016218022536934 0.029431094269899 -0.014546174552701 + 1 0.003697667461848 0.032811435501379 0.005002317027723 + 1 0.012505739214319 -0.022285938732117 0.014233239265704 + 1 0.009184204031816 0.054094451117590 -0.037389903525561 + 6 0.015912977493551 0.011802364039324 0.022131343936129 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5340000000E+03, Etot,Ep,Ek (eV) = -0.2193374503E+03 -0.2196107582E+03 0.2733079080E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5340000000E+03 0.42288E+03 0.30000E+03 0.43519E+03 0.10000E+03 0.23259E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.978175047965049 0.909350263241179 0.760923697416363 1 1 1 + 1 0.849640106178968 0.962983114023101 0.884253499337740 1 1 1 + 1 0.978088579554083 0.848290736337988 0.936158503183780 1 1 1 + 1 0.853294453989220 0.786761462776308 0.832549803145523 1 1 1 + 6 0.913021506783076 0.875793947393505 0.849458995529991 1 1 1 + Force (eV/Angstrom) + 1 0.964944518356810 0.660773600181985 -1.091855638345614 + 1 -0.449422657047957 0.871417383969404 0.478126827117898 + 1 0.098244750096425 -0.328607397508513 0.545901534897418 + 1 0.284659220777964 0.021256491920221 0.527279464994472 + 6 -0.897463941925959 -1.225318317978743 -0.455363303994204 + Velocity (bohr/fs) + 1 -0.000733466577656 0.017891074103719 0.002877799172208 + 1 0.010796891401070 0.017960995426797 -0.004168773525215 + 1 0.010704744957114 -0.016517204534877 0.003951022985505 + 1 0.005854914509003 0.056800890911819 -0.047298530929180 + 6 0.017171754313475 0.013305138236605 0.023130741065457 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5350000000E+03, Etot,Ep,Ek (eV) = -0.2193386368E+03 -0.2196466271E+03 0.3079902827E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5350000000E+03 0.47654E+03 0.30000E+03 0.43560E+03 0.10000E+03 0.23306E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.977674414190481 0.909980773270092 0.761598543777229 1 1 1 + 1 0.850426545794611 0.963516510462041 0.883804066860287 1 1 1 + 1 0.978608030533311 0.847573954317360 0.936106315002162 1 1 1 + 1 0.853468045424262 0.789757063166100 0.829794517848101 1 1 1 + 6 0.913966243890614 0.876547240393753 0.850701311485215 1 1 1 + Force (eV/Angstrom) + 1 0.800085932023414 0.583224514539938 -1.066384056164887 + 1 -0.415463645164053 0.758046426737259 0.328296224820686 + 1 0.026198246240017 -0.281149859634724 0.375014027597020 + 1 0.396508235293424 0.255793252489076 0.437828656835965 + 6 -0.802650854290007 -1.317427869882170 -0.068303234604825 + Velocity (bohr/fs) + 1 -0.016696735661678 0.006640119968030 0.022397326998974 + 1 0.018619086630801 0.003223816661761 -0.011462216066606 + 1 0.009579258971468 -0.011002444622596 -0.004377911466926 + 1 -0.000305692742959 0.054295200645278 -0.056027151243144 + 6 0.018462168898012 0.015235123654587 0.023528212424653 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5360000000E+03, Etot,Ep,Ek (eV) = -0.2193413911E+03 -0.2196959204E+03 0.3545293288E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5360000000E+03 0.54855E+03 0.30000E+03 0.43673E+03 0.10000E+03 0.23361E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.976407941564100 0.910053023273818 0.763294128421919 1 1 1 + 1 0.851610665444670 0.963324308084858 0.883040390632496 1 1 1 + 1 0.979102404662644 0.847126287746801 0.935695164988054 1 1 1 + 1 0.853262100862611 0.792507819342355 0.826620144822197 1 1 1 + 6 0.914975458591150 0.877406363441454 0.851949114294577 1 1 1 + Force (eV/Angstrom) + 1 0.438178430475278 0.397065206080351 -0.764186508713030 + 1 -0.238954239966676 0.446358072880237 0.101595914683816 + 1 -0.097385424279546 -0.176306167217068 0.111633652457967 + 1 0.348688465242093 0.289574284576537 0.271483697299081 + 6 -0.444537640232237 -0.963176529934141 0.277765413576212 + Velocity (bohr/fs) + 1 -0.027895832658255 -0.002225805595572 0.038953353269309 + 1 0.024537765705991 -0.007669045333486 -0.015350241850262 + 1 0.010223089268069 -0.006865125830634 -0.008779245089335 + 1 -0.007045392587010 0.049362793534685 -0.062442306274174 + 6 0.019408805105509 0.016966139222262 0.023369227248326 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5370000000E+03, Etot,Ep,Ek (eV) = -0.2193435390E+03 -0.2197174384E+03 0.3738994626E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5370000000E+03 0.57852E+03 0.30000E+03 0.43815E+03 0.10000E+03 0.23419E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.974722046407398 0.909745204150781 0.765721189143088 1 1 1 + 1 0.853023511077085 0.962704853658426 0.882179467227200 1 1 1 + 1 0.979689995705972 0.846847380689770 0.935177159716529 1 1 1 + 1 0.852722393184809 0.794981396244812 0.823185908755707 1 1 1 + 6 0.916020383360248 0.878342859239648 0.853174603983372 1 1 1 + Force (eV/Angstrom) + 1 -0.108773495955922 0.101070012990699 -0.180530946911182 + 1 0.053036729993815 -0.020509368452497 -0.175576368604131 + 1 -0.231267319851917 -0.034509285066615 -0.182006319796664 + 1 0.160271431070017 0.158218270179204 0.025233698490085 + 6 0.134700690783215 -0.212578262669273 0.513165518404027 + Velocity (bohr/fs) + 1 -0.030875033162249 -0.006731034692637 0.047497556543113 + 1 0.026219238815131 -0.011520501525869 -0.014681148638508 + 1 0.013195486819988 -0.004958471024113 -0.008142781381501 + 1 -0.011648522111521 0.045312873011304 -0.065125874498095 + 6 0.019643976353526 0.017858556096459 0.022768897898648 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5380000000E+03, Etot,Ep,Ek (eV) = -0.2193420573E+03 -0.2196819245E+03 0.3398671880E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5380000000E+03 0.52587E+03 0.30000E+03 0.43902E+03 0.10000E+03 0.23472E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.973140268778472 0.909340641241103 0.768321053318944 1 1 1 + 1 0.854385590177086 0.962105030712262 0.881486604775304 1 1 1 + 1 0.980498954844411 0.846601505773655 0.934833370120342 1 1 1 + 1 0.852029274374731 0.797303527291868 0.819727519100327 1 1 1 + 6 0.917054487513795 0.879296431621798 0.854358870670585 1 1 1 + Force (eV/Angstrom) + 1 -0.728459966385989 -0.240018551561450 0.552963024869341 + 1 0.369889679027830 -0.513330524483749 -0.446325474935106 + 1 -0.312723299764006 0.098338914835387 -0.411422689954458 + 1 -0.092160042689981 -0.024584017977903 -0.275159530963304 + 6 0.769968489751538 0.675226399017372 0.574966254143138 + Velocity (bohr/fs) + 1 -0.023302935444257 -0.005474357840655 0.044129210419290 + 1 0.022394212414880 -0.006692352608160 -0.009056550790846 + 1 0.018115440828850 -0.005535758263159 -0.002775697225598 + 1 -0.012264534384943 0.044104259569949 -0.062865498019061 + 6 0.018957317836500 0.017507398689923 0.021942988311649 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5390000000E+03, Etot,Ep,Ek (eV) = -0.2193378152E+03 -0.2196144632E+03 0.2766479502E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5390000000E+03 0.42805E+03 0.30000E+03 0.43892E+03 0.10000E+03 0.23515E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.972255769931635 0.909165823068315 0.770391623638838 1 1 1 + 1 0.855393612449257 0.961996565561225 0.881220963170042 1 1 1 + 1 0.981607251395546 0.846261501266441 0.934883392573428 1 1 1 + 1 0.851424370765611 0.799649190056390 0.816532510977885 1 1 1 + 6 0.918026739475149 0.880195762520612 0.855496949853076 1 1 1 + Force (eV/Angstrom) + 1 -1.223106132662719 -0.525105166456480 1.147831043576036 + 1 0.568643234674315 -0.849023529575585 -0.640573495885169 + 1 -0.289625682967886 0.176504959435569 -0.499783644649153 + 1 -0.313770347379185 -0.154834905049780 -0.560882081640084 + 6 1.260670023553196 1.351772583429830 0.545739265296765 + Velocity (bohr/fs) + 1 -0.005652602687868 0.001445565716843 0.028746907317804 + 1 0.013905943307449 0.005629035018876 0.000773568986754 + 1 0.023563198906771 -0.008021498223134 0.005465425134194 + 1 -0.008593223193309 0.045726958230156 -0.055304179615431 + 6 0.017416030413248 0.015968873729365 0.021092354724743 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5400000000E+03, Etot,Ep,Ek (eV) = -0.2193365907E+03 -0.2195763808E+03 0.2397900407E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5400000000E+03 0.37102E+03 0.30000E+03 0.43824E+03 0.10000E+03 0.23552E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.972542023073793 0.909493633327879 0.771363494964909 1 1 1 + 1 0.855857331835320 0.962700782122272 0.881568475791039 1 1 1 + 1 0.982992776418801 0.845752546962633 0.935411805805870 1 1 1 + 1 0.851119806798711 0.802143060133599 0.813874376798870 1 1 1 + 6 0.918897720792800 0.880986504433327 0.856591189358525 1 1 1 + Force (eV/Angstrom) + 1 -1.356793081781972 -0.632582214023100 1.233374182570741 + 1 0.518543461872098 -0.868192990956654 -0.702764360421836 + 1 -0.146095440916409 0.173739495105500 -0.419651552735636 + 1 -0.450249342485409 -0.184705099908865 -0.777671650742684 + 6 1.433888588821381 1.513712913771795 0.660335087463450 + Velocity (bohr/fs) + 1 0.017680493554729 0.011915909254424 0.007210837069797 + 1 0.004073221283984 0.021159865881810 0.012922970526179 + 1 0.027503943127166 -0.011189175286054 0.013780970884700 + 1 -0.001683284675153 0.048797822227305 -0.043198046597248 + 6 0.015370816913525 0.013793923963855 0.020176924814773 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5410000000E+03, Etot,Ep,Ek (eV) = -0.2193396649E+03 -0.2195861920E+03 0.2465271326E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5410000000E+03 0.38144E+03 0.30000E+03 0.43767E+03 0.10000E+03 0.23590E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.974126992784147 0.910426948592686 0.771154785768276 1 1 1 + 1 0.855824703624757 0.964236029322322 0.882588671469365 1 1 1 + 1 0.984518143376838 0.845077289952927 0.936341907720046 1 1 1 + 1 0.851246219587778 0.804813729146993 0.811960626616940 1 1 1 + 6 0.919653516679153 0.881655648562090 0.857632383611753 1 1 1 + Force (eV/Angstrom) + 1 -1.082213165389225 -0.538083364621791 0.729086722244393 + 1 0.217994964968927 -0.568957456536317 -0.634092915718957 + 1 0.085552886403612 0.099618474387024 -0.210755347866690 + 1 -0.486601128305725 -0.104569189174933 -0.907475706398784 + 6 1.261674096364966 1.125857900205523 1.007081309589396 + Velocity (bohr/fs) + 1 0.039739327164549 0.022503630069826 -0.010538030369679 + 1 -0.002588171495870 0.034157726231817 0.025013760473384 + 1 0.028051501436154 -0.013661476442292 0.019482490076378 + 1 0.006789768100514 0.051414073587013 -0.027957255310909 + 6 0.013324841306324 0.011790447091083 0.018911328843229 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5420000000E+03, Etot,Ep,Ek (eV) = -0.2193418323E+03 -0.2196024104E+03 0.2605781284E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5420000000E+03 0.40318E+03 0.30000E+03 0.43732E+03 0.10000E+03 0.23630E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.976747852334361 0.911875314965939 0.770248197861512 1 1 1 + 1 0.855583411560736 0.966315880180309 0.884215818190173 1 1 1 + 1 0.985961619475819 0.844306678563160 0.937473743756975 1 1 1 + 1 0.851838404907616 0.807584491343591 0.810915508322186 1 1 1 + 6 0.920307961263821 0.882234351614169 0.858592678207990 1 1 1 + Force (eV/Angstrom) + 1 -0.580480809442200 -0.328647470863763 -0.059050053139789 + 1 -0.191329564489058 -0.116036028703706 -0.484686931890720 + 1 0.323123813661461 -0.006590394766886 0.029994623892298 + 1 -0.390602692372788 0.069295990104717 -0.884353557992009 + 6 0.840638754705937 0.390193968728923 1.399403906234152 + Velocity (bohr/fs) + 1 0.054777045816314 0.030342507607205 -0.016597968679963 + 1 -0.002829338419081 0.040352936814916 0.035132216927961 + 1 0.024355352097709 -0.014502839981956 0.021117324238024 + 1 0.014723365295965 0.051733091068038 -0.011751612686481 + 6 0.011729151903278 0.010639739240682 0.017084767703425 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5430000000E+03, Etot,Ep,Ek (eV) = -0.2193411367E+03 -0.2195920153E+03 0.2508786017E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5430000000E+03 0.38818E+03 0.30000E+03 0.43683E+03 0.10000E+03 0.23669E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.979924345646911 0.913638261300749 0.769398132414506 1 1 1 + 1 0.855525259342227 0.968506800231534 0.886306905181083 1 1 1 + 1 0.987095802834428 0.843542375471238 0.938576869067464 1 1 1 + 1 0.852804473463577 0.810288923713138 0.810716889492479 1 1 1 + 6 0.920894876656693 0.882781710068818 0.859440557555402 1 1 1 + Force (eV/Angstrom) + 1 -0.075346046408684 -0.114023472117367 -0.775544058377145 + 1 -0.568152145925783 0.321073951881806 -0.313935074259042 + 1 0.517195085684561 -0.111249589881072 0.240024117355112 + 1 -0.203281257493063 0.316595326777626 -0.759976177155191 + 6 0.329766265698232 -0.401372894871299 1.613677723820879 + Velocity (bohr/fs) + 1 0.060708467889072 0.034346107305421 -0.009049741749819 + 1 0.004039557754995 0.038498535073906 0.042355105336398 + 1 0.016755349104129 -0.013437072882365 0.018675223693337 + 1 0.020094564016275 0.048243017042826 0.003120016309697 + 6 0.010840795592571 0.010648224226146 0.014797790089632 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5440000000E+03, Etot,Ep,Ek (eV) = -0.2193391370E+03 -0.2195664977E+03 0.2273607072E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5440000000E+03 0.35179E+03 0.30000E+03 0.43598E+03 0.10000E+03 0.23704E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.983172959874679 0.915510350418191 0.769290414442222 1 1 1 + 1 0.856010939941762 0.970390389661367 0.888698489490083 1 1 1 + 1 0.987734929256364 0.842884560013668 0.939450244313510 1 1 1 + 1 0.853965121974769 0.812690312382196 0.811245716627789 1 1 1 + 6 0.921455301658445 0.883361311133085 0.860158808864732 1 1 1 + Force (eV/Angstrom) + 1 0.316842466282968 0.054246355270639 -1.241524771739586 + 1 -0.809726571116243 0.623613603242403 -0.162855292144745 + 1 0.620101209941955 -0.179093427189193 0.358721884747160 + 1 0.050992810297613 0.586089392558198 -0.547164431123921 + 6 -0.184582862890879 -1.078964010925359 1.596256363679921 + Velocity (bohr/fs) + 1 0.058524328611219 0.034886742851446 0.009193010090077 + 1 0.016501353369088 0.029954602225877 0.046667287550554 + 1 0.006469426393030 -0.010811155744697 0.013260051653398 + 1 0.021471889523858 0.040078965782584 0.014942043094627 + 6 0.010730599045354 0.011771823842784 0.012361398281776 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5450000000E+03, Etot,Ep,Ek (eV) = -0.2193377429E+03 -0.2195593229E+03 0.2215800143E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5450000000E+03 0.34284E+03 0.30000E+03 0.43505E+03 0.10000E+03 0.23738E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.986118293841075 0.917330515155047 0.770371078701932 1 1 1 + 1 0.857271687371854 0.971677058802058 0.891245958192191 1 1 1 + 1 0.987780497437088 0.842398172023019 0.939980252496921 1 1 1 + 1 0.855076960384787 0.814530698777011 0.812298287229784 1 1 1 + 6 0.922030554351021 0.884027586249942 0.860748831607948 1 1 1 + Force (eV/Angstrom) + 1 0.559165713015732 0.159694208662141 -1.419763236517033 + 1 -0.879835195929023 0.748101477851278 -0.052719491359966 + 1 0.611404480101979 -0.190948143635265 0.360077017797722 + 1 0.298852968564192 0.804102896479240 -0.304954185905078 + 6 -0.595180393024184 -1.516397670519689 1.423363678144867 + Velocity (bohr/fs) + 1 0.050601545022451 0.032951823944347 0.033262201971003 + 1 0.031782069413170 0.017548551700578 0.048616986648421 + 1 -0.004668543892095 -0.007464429819332 0.006759098485054 + 1 0.018307818159153 0.027505803895402 0.022648764965747 + 6 0.011322451948557 0.013741745270055 0.010069457907863 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5460000000E+03, Etot,Ep,Ek (eV) = -0.2193382725E+03 -0.2195924603E+03 0.2541878165E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5460000000E+03 0.39330E+03 0.30000E+03 0.43463E+03 0.10000E+03 0.23778E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.988528396764793 0.918997821274462 0.772810734294173 1 1 1 + 1 0.859374609310039 0.972247648389409 0.893843889767242 1 1 1 + 1 0.987240831849422 0.842094558783461 0.940165596490103 1 1 1 + 1 0.855902738004152 0.815601401298717 0.813642758681727 1 1 1 + 6 0.922653618366461 0.884815674819434 0.861224514394461 1 1 1 + Force (eV/Angstrom) + 1 0.636821709419573 0.195462216168449 -1.321770013311916 + 1 -0.775617972947481 0.682278379499701 0.000273835295120 + 1 0.494174486879040 -0.139714246949708 0.243914293439240 + 1 0.441123361833100 0.873451436073744 -0.115666726519786 + 6 -0.801638719682387 -1.607840094319573 1.198080974526250 + Velocity (bohr/fs) + 1 0.039784808664544 0.029739722093487 0.058057146987609 + 1 0.046754300846955 0.004611925847840 0.049091315077073 + 1 -0.014667609086551 -0.004473856644951 0.001296486877640 + 1 0.011615332329577 0.012333685358954 0.026452940018907 + 6 0.012382660211557 0.016113092185149 0.008079739084232 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5470000000E+03, Etot,Ep,Ek (eV) = -0.2193408447E+03 -0.2196561593E+03 0.3153146162E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5470000000E+03 0.48788E+03 0.30000E+03 0.43517E+03 0.10000E+03 0.23826E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.990328936656304 0.920478031791753 0.776515582522404 1 1 1 + 1 0.862219949473657 0.972165164013253 0.896441559228312 1 1 1 + 1 0.986228144544364 0.841924679426956 0.940117466758837 1 1 1 + 1 0.856306274217421 0.815836039820117 0.815097945832429 1 1 1 + 6 0.923341078669306 0.885732922485503 0.861603954366255 1 1 1 + Force (eV/Angstrom) + 1 0.525916818548647 0.149512433583968 -0.953126529780940 + 1 -0.510287231820984 0.432288449564013 -0.016515605847441 + 1 0.292115015693877 -0.029856374618738 0.034175863166924 + 1 0.407706908847197 0.727196882014667 -0.030874435281060 + 6 -0.718577845691621 -1.279228898168873 0.972350911915318 + Velocity (bohr/fs) + 1 0.029268781594123 0.026619706141367 0.078631741407710 + 1 0.058384270627840 -0.005468427270507 0.049238208720563 + 1 -0.021778960001097 -0.002940227885028 -0.001218613073506 + 1 0.003938350884519 -0.002142880643082 0.027778285990818 + 6 0.013536529133809 0.018304424172122 0.006432346233324 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5480000000E+03, Etot,Ep,Ek (eV) = -0.2193435207E+03 -0.2197096574E+03 0.3661366079E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5480000000E+03 0.56651E+03 0.30000E+03 0.43648E+03 0.10000E+03 0.23883E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.991626071205531 0.921815129643411 0.781132759411824 1 1 1 + 1 0.865553734405607 0.971668894971457 0.899055037357069 1 1 1 + 1 0.984935845988487 0.841783378465274 0.940036624036678 1 1 1 + 1 0.856319555111293 0.815374608578416 0.816582685861290 1 1 1 + 6 0.924086262912298 0.886752931644699 0.861905284602023 1 1 1 + Force (eV/Angstrom) + 1 0.208990041147013 0.012209533429341 -0.335934692534868 + 1 -0.128660030118556 0.042884284664819 -0.102337668730800 + 1 0.057051795274970 0.109696760314953 -0.208412291555483 + 1 0.215047995424912 0.390285176639062 -0.035672393937058 + 6 -0.351956246915224 -0.558919505669735 0.688925945245415 + Velocity (bohr/fs) + 1 0.022622145015991 0.025157062097082 0.090290254807959 + 1 0.064163030462064 -0.009765979313448 0.050313140205853 + 1 -0.024936890651814 -0.003662319427622 0.000357214125399 + 1 -0.001693962205688 -0.012249599648985 0.028380148095389 + 6 0.014349081797559 0.019699608493873 0.005171410271701 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5490000000E+03, Etot,Ep,Ek (eV) = -0.2193433427E+03 -0.2197129075E+03 0.3695647531E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5490000000E+03 0.57182E+03 0.30000E+03 0.43783E+03 0.10000E+03 0.23940E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.992723161376091 0.923140540581591 0.786071491560396 1 1 1 + 1 0.869010672171267 0.971131577274743 0.901766472667149 1 1 1 + 1 0.983588937696782 0.841537076231098 0.940155272673735 1 1 1 + 1 0.856126992978424 0.814539598025303 0.818101571353933 1 1 1 + 6 0.924859720085568 0.887817839260319 0.862151272858817 1 1 1 + Force (eV/Angstrom) + 1 -0.283275945388066 -0.202565572224657 0.437748095084852 + 1 0.281286651797554 -0.381936576841080 -0.226894965967534 + 1 -0.146973893181565 0.233027083847188 -0.401421530033584 + 1 -0.046793976536076 -0.035360053411955 -0.065530847229038 + 6 0.200124129658843 0.380224318068863 0.263327335706399 + Velocity (bohr/fs) + 1 0.023294000778193 0.026878678100026 0.089369435146793 + 1 0.062782646440518 -0.006699526282908 0.053290782397691 + 1 -0.024123618197975 -0.006761978668454 0.005872666501004 + 1 -0.003215683362063 -0.015459609564414 0.029295449341643 + 6 0.014464324826409 0.019835241026911 0.004448634654049 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5500000000E+03, Etot,Ep,Ek (eV) = -0.2193399027E+03 -0.2196705497E+03 0.3306470031E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5500000000E+03 0.51160E+03 0.30000E+03 0.43857E+03 0.10000E+03 0.23991E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.994091402076961 0.924659846424105 0.790591213093851 1 1 1 + 1 0.872198363549982 0.970959847645217 0.904695090873795 1 1 1 + 1 0.982382712190633 0.841067721463198 0.940658160292318 1 1 1 + 1 0.855979221840907 0.813738433964948 0.819683182694877 1 1 1 + 6 0.925617101125470 0.888852203148617 0.862376107817527 1 1 1 + Force (eV/Angstrom) + 1 -0.774531984224543 -0.409899365476274 1.127900578385158 + 1 0.590739079841326 -0.674714622058536 -0.311545741467136 + 1 -0.265259648604437 0.286799208834147 -0.465649287578348 + 1 -0.275612518029087 -0.428868263952538 -0.059828336719120 + 6 0.731234442480253 1.219462172874538 -0.285289302492525 + Velocity (bohr/fs) + 1 0.032861015679256 0.032417926787176 0.075209412547603 + 1 0.054895880861293 0.002857026926899 0.058160541951539 + 1 -0.020395300110561 -0.011463385936093 0.013714618901009 + 1 -0.000299778072117 -0.011261040896709 0.030429221501260 + 6 0.013757408630163 0.018621053147837 0.004465304141492 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5510000000E+03, Etot,Ep,Ek (eV) = -0.2193378010E+03 -0.2196331141E+03 0.2953130681E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5510000000E+03 0.45693E+03 0.30000E+03 0.43875E+03 0.10000E+03 0.24037E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.996201021499477 0.926571506196179 0.794031312990010 1 1 1 + 1 0.874820601993557 0.971433951982740 0.907921919339343 1 1 1 + 1 0.981430392092125 0.840323843712199 0.941606765428823 1 1 1 + 1 0.856095265833620 0.813347780783110 0.821322061465312 1 1 1 + 6 0.926315741510559 0.889788606653221 0.862623860296894 1 1 1 + Force (eV/Angstrom) + 1 -0.958632713695817 -0.458555474304642 1.415497194373843 + 1 0.696335227116466 -0.693277951767327 -0.265454185227067 + 1 -0.287020141582811 0.243275297381323 -0.375035726042138 + 1 -0.397983152052955 -0.699101964433170 0.011786562377055 + 6 0.954786879362618 1.602346372221521 -0.781778653349511 + Velocity (bohr/fs) + 1 0.048536084873597 0.040272396545336 0.052206442244452 + 1 0.043255337499182 0.015229410392703 0.063379038374247 + 1 -0.015400377275928 -0.016257479984428 0.021317933101303 + 1 0.005792348515861 -0.001059464900891 0.030863720391028 + 6 0.012477691220262 0.016479254894290 0.005275225951464 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5520000000E+03, Etot,Ep,Ek (eV) = -0.2193398107E+03 -0.2196301076E+03 0.2902969380E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5520000000E+03 0.44917E+03 0.30000E+03 0.43886E+03 0.10000E+03 0.24082E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.999228240079011 0.928922093318276 0.796116504991036 1 1 1 + 1 0.876776311318863 0.972571659027569 0.911402839422161 1 1 1 + 1 0.980752806452605 0.839347103881061 0.942914353167477 1 1 1 + 1 0.856592257607077 0.813626305028737 0.822949658188362 1 1 1 + 6 0.926937683092578 0.890596292376393 0.862934413688457 1 1 1 + Force (eV/Angstrom) + 1 -0.649921757609648 -0.258104008507185 1.170380983777177 + 1 0.594271359866553 -0.429459076952862 -0.056129184635413 + 1 -0.239424164710390 0.114735472413541 -0.165159703880693 + 1 -0.381531494096744 -0.800788324926400 0.150522350123538 + 6 0.687284556830433 1.371862363431071 -1.100489810635416 + Velocity (bohr/fs) + 1 0.063084155620039 0.046754000397143 0.028819271123732 + 1 0.031582847528721 0.025383656341375 0.066287499168765 + 1 -0.010639115442004 -0.019495397070777 0.026203562697076 + 1 0.012842426348083 0.012505826440343 0.029395767900790 + 6 0.011231332483292 0.014221782435084 0.006703898111336 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5530000000E+03, Etot,Ep,Ek (eV) = -0.2193420132E+03 -0.2196308783E+03 0.2888650963E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5530000000E+03 0.44695E+03 0.30000E+03 0.43894E+03 0.10000E+03 0.24127E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.002877561001174 0.931519736499744 0.797081413291370 1 1 1 + 1 0.878163186625610 0.974120442474607 0.914937486121826 1 1 1 + 1 0.980304396605407 0.838260539743635 0.944380031072354 1 1 1 + 1 0.857454449704242 0.814671340453675 0.824433175557961 1 1 1 + 6 0.927504414549682 0.891293775285172 0.863333370317529 1 1 1 + Force (eV/Angstrom) + 1 -0.009925809790317 0.108739328958262 0.626259497705034 + 1 0.378558016574136 -0.021268107931545 0.253816433483138 + 1 -0.165837717307769 -0.056291702570619 0.092537686039143 + 1 -0.228769563720210 -0.727925035090149 0.339487157835993 + 6 0.031113024082806 0.697031078953620 -1.310889857683299 + Velocity (bohr/fs) + 1 0.069051941768189 0.048104882797373 0.012570114942337 + 1 0.022784394728308 0.029460118214451 0.064499578316093 + 1 -0.006973850363569 -0.020023973574421 0.026860369956112 + 1 0.018362104496467 0.026331799081793 0.024964029271237 + 6 0.010686057118375 0.012651458902903 0.008534174219621 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5540000000E+03, Etot,Ep,Ek (eV) = -0.2193413526E+03 -0.2196010593E+03 0.2597067218E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5540000000E+03 0.40184E+03 0.30000E+03 0.43857E+03 0.10000E+03 0.24167E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.006536382866259 0.934013294857941 0.797446868663633 1 1 1 + 1 0.879187707808689 0.975689583664115 0.918229180810701 1 1 1 + 1 0.980014725916000 0.837227857784533 0.945757132297665 1 1 1 + 1 0.858535619054971 0.816413142626742 0.825591737263729 1 1 1 + 6 0.928068646672370 0.891935265123022 0.863837631790240 1 1 1 + Force (eV/Angstrom) + 1 0.649500859948478 0.473644685350762 0.067851835359166 + 1 0.157339731441562 0.364537249885998 0.561743035767958 + 1 -0.104274197131338 -0.214051983585525 0.320470890866837 + 1 0.027909265867095 -0.515340538846682 0.555461407821807 + 6 -0.726089435223593 -0.105899276995541 -1.505236817519303 + Velocity (bohr/fs) + 1 0.063267504098628 0.042837691668379 0.006292440819726 + 1 0.017937634180209 0.026355527197293 0.057123504289227 + 1 -0.004530907142922 -0.017578934166548 0.023125042304547 + 1 0.020178723004230 0.037576127980130 0.016869945247430 + 6 0.011213555437219 0.012202780319357 0.010671659842166 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5550000000E+03, Etot,Ep,Ek (eV) = -0.2193383089E+03 -0.2195522012E+03 0.2138922859E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5550000000E+03 0.33095E+03 0.30000E+03 0.43749E+03 0.10000E+03 0.24200E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.009573505270167 0.936053482537467 0.797747376547628 1 1 1 + 1 0.880061624069911 0.976909791348207 0.920983177454520 1 1 1 + 1 0.979824866044667 0.836400065473874 0.946827480149023 1 1 1 + 1 0.859590073775094 0.818648226572136 0.826218613671999 1 1 1 + 6 0.928691206147274 0.892585261935535 0.864462810155228 1 1 1 + Force (eV/Angstrom) + 1 1.114364050427517 0.723212105447378 -0.325159086666088 + 1 -0.000093883125408 0.611332775959883 0.780550392966943 + 1 -0.076800275131668 -0.313884131524580 0.465278103258076 + 1 0.314609847298800 -0.242047409478020 0.754885867051948 + 6 -1.347389255187713 -0.769928163570971 -1.674909784299748 + Velocity (bohr/fs) + 1 0.047314776378758 0.032013092578639 0.008619576246198 + 1 0.016515472999661 0.017529574188804 0.044983548750220 + 1 -0.002893235382438 -0.012804180131647 0.016018579850591 + 1 0.017080915389234 0.044426087774023 0.005018916763577 + 6 0.012787359246697 0.012867547489998 0.013085442467368 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5560000000E+03, Etot,Ep,Ek (eV) = -0.2193366742E+03 -0.2195273116E+03 0.1906373483E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5560000000E+03 0.29497E+03 0.30000E+03 0.43607E+03 0.10000E+03 0.24230E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.011543963143776 0.937401414665078 0.798359125326658 1 1 1 + 1 0.880935630195661 0.977544833898808 0.922990034581437 1 1 1 + 1 0.979708519070102 0.835872721719136 0.947452465778511 1 1 1 + 1 0.860343385287244 0.821114997268589 0.826122916538436 1 1 1 + 6 0.929422002491971 0.893297107700807 0.865222535379293 1 1 1 + Force (eV/Angstrom) + 1 1.322717849241901 0.822972181481085 -0.519826117072344 + 1 -0.071911580795389 0.682310400501089 0.870998306644973 + 1 -0.083667024848802 -0.337290344265320 0.512102847513900 + 1 0.505220446501255 -0.043987352890098 0.869982226224520 + 6 -1.673095651353065 -1.116871229924322 -1.738093550680055 + Velocity (bohr/fs) + 1 0.025273346931555 0.018029109571202 0.016261782178899 + 1 0.017166704028474 0.005829620729017 0.030046630074629 + 1 -0.001441938784001 -0.006914835063724 0.007178961751420 + 1 0.009666215217719 0.047013040241661 -0.009676697464169 + 6 0.015079956066895 0.014299658698537 0.015675967113313 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5570000000E+03, Etot,Ep,Ek (eV) = -0.2193374279E+03 -0.2195538540E+03 0.2164261146E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5570000000E+03 0.33487E+03 0.30000E+03 0.43505E+03 0.10000E+03 0.24263E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.012248321116874 0.937961601320217 0.799468449454418 1 1 1 + 1 0.881878469780748 0.977526771835536 0.924163175833105 1 1 1 + 1 0.979672257815932 0.835668230847621 0.947587268740048 1 1 1 + 1 0.860613101936424 0.823623872472175 0.825194476117482 1 1 1 + 6 0.930287199964975 0.894098672636261 0.866121883065544 1 1 1 + Force (eV/Angstrom) + 1 1.255140280430810 0.763306369441190 -0.506586309115659 + 1 -0.046019692575214 0.559349783630912 0.812564898230864 + 1 -0.126771420335519 -0.268536052272802 0.448309032411894 + 1 0.505503841454191 -0.010157134310820 0.841481550028234 + 6 -1.591274832831537 -1.035509087401997 -1.603117701228833 + Velocity (bohr/fs) + 1 0.001958710645516 0.003682506460117 0.025544850211461 + 1 0.018233296760532 -0.005400188720415 0.014820166160875 + 1 0.000461306299038 -0.001435626597911 -0.001507184862903 + 1 0.000525033673280 0.047502733220282 -0.025155499420245 + 6 0.017557665978897 0.015933350116982 0.018212000408877 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5580000000E+03, Etot,Ep,Ek (eV) = -0.2193408085E+03 -0.2196183209E+03 0.2775123636E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5580000000E+03 0.42939E+03 0.30000E+03 0.43500E+03 0.10000E+03 0.24306E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.011751264150957 0.937791154364445 0.801062675843034 1 1 1 + 1 0.882865359219872 0.976973302537976 0.924558533419573 1 1 1 + 1 0.979757341626220 0.835720781543407 0.947292952202168 1 1 1 + 1 0.860398952458191 0.826142470041531 0.823460573135193 1 1 1 + 6 0.931280225833688 0.894983420855113 0.867150010494711 1 1 1 + Force (eV/Angstrom) + 1 0.907154659860479 0.543588936232367 -0.285905858034313 + 1 0.073689268946496 0.256346990831545 0.606625030058279 + 1 -0.196817829586491 -0.114150208691339 0.286994919485713 + 1 0.300451612072800 -0.140882661529016 0.651707963879366 + 6 -1.090818014846459 -0.539172322175487 -1.267339998123279 + Velocity (bohr/fs) + 1 -0.017597493590763 -0.008137301761671 0.032712299197097 + 1 0.017983047880712 -0.012777504561571 0.001984744142104 + 1 0.003387908652039 0.002025460295640 -0.008157412817983 + 1 -0.006764179819674 0.048868765688939 -0.038660187681465 + 6 0.019593417761913 0.017128558735507 0.020390724156113 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5590000000E+03, Etot,Ep,Ek (eV) = -0.2193433297E+03 -0.2196717244E+03 0.3283947685E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5590000000E+03 0.50812E+03 0.30000E+03 0.43573E+03 0.10000E+03 0.24357E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.010385882602246 0.937100386390493 0.802930570103162 1 1 1 + 1 0.883781713604120 0.976174458990893 0.924373232106907 1 1 1 + 1 0.980030818626031 0.835882596333535 0.946723925347787 1 1 1 + 1 0.859897211974535 0.828795919895407 0.821102858061230 1 1 1 + 6 0.932360877996723 0.895911481223151 0.868279944372038 1 1 1 + Force (eV/Angstrom) + 1 0.315829584256209 0.190672862481966 0.130687961988378 + 1 0.263064326254537 -0.165491273407007 0.295378453165741 + 1 -0.271726647565415 0.092713873661480 0.069258318127416 + 1 -0.027172949611217 -0.341104645122463 0.340832690775103 + 6 -0.273977592823540 0.235573483596170 -0.831677664930189 + Velocity (bohr/fs) + 1 -0.028658394307886 -0.014778104286336 0.034116119193915 + 1 0.014937384700200 -0.013599220846838 -0.006173145889951 + 1 0.007625513484861 0.002219334562332 -0.011379434451007 + 1 -0.009235763708131 0.053227950013211 -0.047636913008593 + 6 0.020629319667461 0.017358995156638 0.021983912458241 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5600000000E+03, Etot,Ep,Ek (eV) = -0.2193423294E+03 -0.2196766187E+03 0.3342893079E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5600000000E+03 0.51724E+03 0.30000E+03 0.43654E+03 0.10000E+03 0.24409E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.008718190318532 0.936227107163399 0.804673370401818 1 1 1 + 1 0.884446263933943 0.975534022986973 0.923905195794952 1 1 1 + 1 0.980564391217389 0.835955665798055 0.946088604725811 1 1 1 + 1 0.859421481322696 0.831775873665066 0.818418899385029 1 1 1 + 6 0.933463539001618 0.896820617782518 0.869476687589564 1 1 1 + Force (eV/Angstrom) + 1 -0.443648911978872 -0.256387066262560 0.665616471957155 + 1 0.455960047643567 -0.608064779561269 -0.058282044344221 + 1 -0.327551609558873 0.301293730011986 -0.152628133706671 + 1 -0.336382467187308 -0.477781809668498 0.002137448080192 + 6 0.646149416492077 1.038984175165320 -0.455071711438775 + Velocity (bohr/fs) + 1 -0.027502372142865 -0.014183772603635 0.026914191346645 + 1 0.008434392326310 -0.006603033657860 -0.008317490635991 + 1 0.013045499339845 -0.001344144695057 -0.010625422077289 + 1 -0.005947699786028 0.060634113926288 -0.050738799785193 + 6 0.020346835243300 0.016391585311514 0.022960576013906 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5610000000E+03, Etot,Ep,Ek (eV) = -0.2193387021E+03 -0.2196497760E+03 0.3110738942E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5610000000E+03 0.48132E+03 0.30000E+03 0.43699E+03 0.10000E+03 0.24457E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.007475156886772 0.935599240545859 0.805779045444013 1 1 1 + 1 0.884674371245107 0.975475624004288 0.923492946808002 1 1 1 + 1 0.981411494816522 0.835740338185442 0.945599379104377 1 1 1 + 1 0.859267734538001 0.835213158151199 0.815732894752616 1 1 1 + 6 0.934514294300726 0.897646291901872 0.870709987086121 1 1 1 + Force (eV/Angstrom) + 1 -1.057045841292660 -0.623700940452429 1.085011183608660 + 1 0.548948876856876 -0.888919429255657 -0.316626450244987 + 1 -0.324127315831207 0.437418421793775 -0.296626105242941 + 1 -0.547101060969147 -0.495753017542086 -0.297345070124520 + 6 1.377240804702031 1.569096165113641 -0.169355611453310 + Velocity (bohr/fs) + 1 -0.013929805077922 -0.006224090284395 0.011081183861870 + 1 -0.000654193971609 0.006935974541533 -0.004926747331974 + 1 0.018939406745322 -0.008025197054449 -0.006562281805717 + 1 0.002042692271075 0.069438946956835 -0.048068886240454 + 6 0.018811049390809 0.014412010216801 0.023434526435511 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5620000000E+03, Etot,Ep,Ek (eV) = -0.2193380363E+03 -0.2196448079E+03 0.3067715929E+00, SCF = 11 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5620000000E+03 0.47466E+03 0.30000E+03 0.43737E+03 0.10000E+03 0.24504E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.007243923239269 0.935568377816268 0.805846152395207 1 1 1 + 1 0.884377027025717 0.976268094919206 0.923383771312790 1 1 1 + 1 0.982568851704036 0.835106315519585 0.945394082729495 1 1 1 + 1 0.859637670562349 0.839124975317562 0.813331507556882 1 1 1 + 6 0.935454414730899 0.898345919255853 0.871956891056067 1 1 1 + Force (eV/Angstrom) + 1 -1.220906141185237 -0.752236338675072 1.096320633033299 + 1 0.450636785518293 -0.879509668200674 -0.395740607744969 + 1 -0.239168717208384 0.448267965312047 -0.313663375192465 + 1 -0.614313290302835 -0.381690228649959 -0.504144891475104 + 6 1.626382341085061 1.560287719808845 0.124124335906075 + Velocity (bohr/fs) + 1 0.006672423313629 0.006220146598157 -0.008647193483174 + 1 -0.009694635680469 0.022929981632248 0.001516035018233 + 1 0.024033962563005 -0.016035512184355 -0.001042708365361 + 1 0.012546743237110 0.077374709561896 -0.040820059500722 + 6 0.016531250919314 0.012036757313462 0.023468857704066 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5630000000E+03, Etot,Ep,Ek (eV) = -0.2193411866E+03 -0.2196725165E+03 0.3313298689E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5630000000E+03 0.51266E+03 0.30000E+03 0.43812E+03 0.10000E+03 0.24555E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.008181335758275 0.936257552511213 0.804863865898504 1 1 1 + 1 0.883648335191536 0.977902428748461 0.923653397044447 1 1 1 + 1 0.983955139870610 0.834043212663565 0.945489023603512 1 1 1 + 1 0.860595624655842 0.843402144747672 0.811412685707421 1 1 1 + 6 0.936263886550799 0.898920207434002 0.873193824017611 1 1 1 + Force (eV/Angstrom) + 1 -0.880745361676747 -0.609184939978990 0.621085369148434 + 1 0.160476027732510 -0.584937615516701 -0.303990200710938 + 1 -0.078478705255683 0.323891567503689 -0.203419650162322 + 1 -0.533070460178090 -0.156606931884907 -0.589611730417485 + 6 1.338568760081869 1.021482204043310 0.481382915766121 + Velocity (bohr/fs) + 1 0.025680156836751 0.018533098028080 -0.024179738053968 + 1 -0.015221655498463 0.036174719729717 0.007844532738686 + 1 0.026906825905135 -0.023019068981052 0.003633888273943 + 1 0.022923898797013 0.082243170850443 -0.030927917830339 + 6 0.014280805154180 0.010077152249690 0.023009267922047 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5640000000E+03, Etot,Ep,Ek (eV) = -0.2193433658E+03 -0.2196855158E+03 0.3421500168E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5640000000E+03 0.52940E+03 0.30000E+03 0.43903E+03 0.10000E+03 0.24608E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.009961793992157 0.937529836440182 0.803287079127581 1 1 1 + 1 0.882766036386025 0.980096662375875 0.924214000903523 1 1 1 + 1 0.985416547520128 0.832670082176462 0.945778676901633 1 1 1 + 1 0.862063831526966 0.847829217667021 0.810058237699024 1 1 1 + 6 0.936965830058420 0.899412439119650 0.874392087099777 1 1 1 + Force (eV/Angstrom) + 1 -0.305487240129150 -0.326078401646424 -0.094091156813646 + 1 -0.222592188738733 -0.140547971747463 -0.133612630248126 + 1 0.123035279105146 0.106639245832343 -0.018482092792756 + 1 -0.322443695261469 0.142685282942805 -0.547262465398339 + 6 0.732625591021872 0.211345132641889 0.795247248893029 + Velocity (bohr/fs) + 1 0.036408668752672 0.026991796507515 -0.028945973342096 + 1 -0.014659865194848 0.042736148538825 0.011802295473614 + 1 0.026503847827523 -0.026912871051586 0.005640809589234 + 1 0.030661330559468 0.082369080875456 -0.020645812669729 + 6 0.012708735195124 0.009141416392902 0.022040285011479 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5650000000E+03, Etot,Ep,Ek (eV) = -0.2193423604E+03 -0.2196506069E+03 0.3082465635E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5650000000E+03 0.47694E+03 0.30000E+03 0.43941E+03 0.10000E+03 0.24656E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.012034663313224 0.939114241228577 0.801800356011844 1 1 1 + 1 0.882096801877014 0.982425427924172 0.924902498204093 1 1 1 + 1 0.986760186323688 0.831194877056725 0.946086021180382 1 1 1 + 1 0.863840680132020 0.852119712840298 0.809227626995304 1 1 1 + 6 0.937608921159139 0.899887693279676 0.875526467326560 1 1 1 + Force (eV/Angstrom) + 1 0.211798190112808 -0.051259773928049 -0.751717731631615 + 1 -0.571877024207988 0.284771138223716 0.012510383332178 + 1 0.319022060411706 -0.132744175010470 0.171987909930559 + 1 -0.036949171952399 0.448617777827507 -0.398089065747974 + 6 0.085147023066456 -0.557031570748757 0.963066809241870 + Velocity (bohr/fs) + 1 0.037256010233559 0.030404514305710 -0.021296317849184 + 1 -0.007474535433253 0.041431766954862 0.012897567089910 + 1 0.022505797675043 -0.026676773136788 0.004252473957741 + 1 0.033911747596169 0.077021224204061 -0.012095874697027 + 6 0.012088032575276 0.009403797981723 0.020705696247317 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5660000000E+03, Etot,Ep,Ek (eV) = -0.2193391876E+03 -0.2195866459E+03 0.2474583065E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5660000000E+03 0.38288E+03 0.30000E+03 0.43885E+03 0.10000E+03 0.24694E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.013904800307375 0.940747711654596 0.801033173912187 1 1 1 + 1 0.881974965623701 0.984481611749935 0.925579020618937 1 1 1 + 1 0.987798458567645 0.829846734096821 0.946228739363114 1 1 1 + 1 0.865652896327343 0.855980792984360 0.808778065452467 1 1 1 + 6 0.938245172330555 0.900407694236785 0.876583483616804 1 1 1 + Force (eV/Angstrom) + 1 0.537963089425092 0.143040672555315 -1.191984339670619 + 1 -0.807022280352222 0.588426211489541 0.084804832269250 + 1 0.463951204681003 -0.327335599969344 0.302486274936691 + 1 0.259594664285810 0.717450188691896 -0.200645900595093 + 6 -0.446240853015602 -1.126616941095112 1.000296067518512 + Velocity (bohr/fs) + 1 0.030475027474046 0.029574430506734 -0.003717108846481 + 1 0.004996490567303 0.033534405040270 0.012017429881920 + 1 0.015424439439225 -0.022515724670719 -0.000038760272709 + 1 0.031898099670890 0.066475085061930 -0.006680802466580 + 6 0.012362108623311 0.010681714390518 0.019215472118599 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5670000000E+03, Etot,Ep,Ek (eV) = -0.2193373053E+03 -0.2195399558E+03 0.2026504901E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5670000000E+03 0.31355E+03 0.30000E+03 0.43759E+03 0.10000E+03 0.24726E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.015260001319986 0.942244264157118 0.801406954153617 1 1 1 + 1 0.882625607665323 0.985974556508310 0.926174368208960 1 1 1 + 1 0.988392638691407 0.828811915381232 0.946081918969783 1 1 1 + 1 0.867216629613923 0.859155132858722 0.808520561312444 1 1 1 + 6 0.938917270390996 0.901018197244946 0.877560145314046 1 1 1 + Force (eV/Angstrom) + 1 0.655336462900708 0.242208544669045 -1.383247408628131 + 1 -0.891962438212247 0.723090332421451 0.066130164706802 + 1 0.531643157720180 -0.432362590928190 0.338645379130014 + 1 0.472653155476764 0.885534783277313 -0.044183644076024 + 6 -0.762972575914055 -1.421889673919955 1.016783191075685 + Velocity (bohr/fs) + 1 0.019682600721570 0.026090163752222 0.019573773949876 + 1 0.020362429566397 0.021672801466186 0.010652345234000 + 1 0.006420095801912 -0.015644870606230 -0.005837276162305 + 1 0.025275511952621 0.051977385920437 -0.004466517777916 + 6 0.013279921142785 0.012616072065732 0.017684476388634 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5680000000E+03, Etot,Ep,Ek (eV) = -0.2193377774E+03 -0.2195408586E+03 0.2030811367E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5680000000E+03 0.31422E+03 0.30000E+03 0.43636E+03 0.10000E+03 0.24757E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.015987917057089 0.943508975670661 0.803104772932403 1 1 1 + 1 0.884130032359783 0.986775362275391 0.926706416286541 1 1 1 + 1 0.988477932245383 0.828190952299082 0.945610948659619 1 1 1 + 1 0.868327941310012 0.861481842604219 0.808305349568642 1 1 1 + 6 0.939650658656206 0.901742921801856 0.878455127994303 1 1 1 + Force (eV/Angstrom) + 1 0.572901167659189 0.245773215267101 -1.328093733603164 + 1 -0.816552256476441 0.674141610247482 -0.043742135815260 + 1 0.511558568215009 -0.424123209231125 0.268181315729273 + 1 0.530375989131446 0.915231353640370 -0.006850989276780 + 6 -0.796351189836801 -1.411985379953626 1.104429218599317 + Velocity (bohr/fs) + 1 0.008574187384267 0.021676764459152 0.044095655837349 + 1 0.035814559471263 0.009035971620668 0.010449863668099 + 1 -0.003014817831692 -0.007898651105235 -0.011325531515247 + 1 0.016203926739433 0.035690916531300 -0.004004950905435 + 6 0.014463473061643 0.014767028994297 0.016074441915409 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5690000000E+03, Etot,Ep,Ek (eV) = -0.2193403268E+03 -0.2195823969E+03 0.2420701062E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5690000000E+03 0.37455E+03 0.30000E+03 0.43574E+03 0.10000E+03 0.24795E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.016167454232739 0.944538434107687 0.806073837385351 1 1 1 + 1 0.886416057401799 0.986930882559893 0.927280334150513 1 1 1 + 1 0.988073564113237 0.827975958149247 0.944883276334464 1 1 1 + 1 0.868931579364698 0.862932496789980 0.808096695562642 1 1 1 + 6 0.940448018457268 0.902581072287563 0.879261390981220 1 1 1 + Force (eV/Angstrom) + 1 0.293197639067405 0.150493284141466 -1.032457589535763 + 1 -0.589870250512138 0.449380759200116 -0.236933027256897 + 1 0.411692387603306 -0.304687501391395 0.103967462447365 + 1 0.423067124063523 0.806883884897160 -0.106271388122986 + 6 -0.538464837884265 -1.099824906253058 1.266955676144752 + Velocity (bohr/fs) + 1 0.000741026034474 0.018092855321675 0.065444928281794 + 1 0.048534510518026 -0.001125377098016 0.012988342906436 + 1 -0.011364874022866 -0.001307149251837 -0.014691315422286 + 1 0.007580806968916 0.020115780736591 -0.002981850737691 + 6 0.015476619981886 0.016673533563357 0.014274522486120 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5700000000E+03, Etot,Ep,Ek (eV) = -0.2193427073E+03 -0.2196261825E+03 0.2834751945E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5700000000E+03 0.43861E+03 0.30000E+03 0.43577E+03 0.10000E+03 0.24838E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.016066343875081 0.945423841013097 0.810031165852535 1 1 1 + 1 0.889266703739215 0.986656257492655 0.928081043300632 1 1 1 + 1 0.987275125778375 0.828052609580078 0.944056086796371 1 1 1 + 1 0.869130259367300 0.863610805152347 0.807989764077440 1 1 1 + 6 0.941288633574729 0.903507572598470 0.879965878392873 1 1 1 + Force (eV/Angstrom) + 1 -0.178779296043935 -0.045363084952871 -0.515027925473110 + 1 -0.247255164057793 0.089793361427854 -0.490653920300513 + 1 0.255930876051299 -0.103362950632102 -0.118904547277284 + 1 0.208144735236897 0.596479731917490 -0.284464791887676 + 6 -0.041634533762548 -0.532547022395114 1.407207655758865 + Velocity (bohr/fs) + 1 -0.000293795091381 0.017142037924648 0.079440679841996 + 1 0.056105631031542 -0.006001769779441 0.019568776815312 + 1 -0.017402985037991 0.002383336180924 -0.014556221603129 + 1 0.001872007578589 0.007423494870865 0.000552041145607 + 6 0.015916924772669 0.017912530217469 0.012244789333627 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5710000000E+03, Etot,Ep,Ek (eV) = -0.2193422386E+03 -0.2196376985E+03 0.2954598166E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5710000000E+03 0.45716E+03 0.30000E+03 0.43599E+03 0.10000E+03 0.24884E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.016136360299346 0.946352669270520 0.814481476859854 1 1 1 + 1 0.892354021668229 0.986295682601700 0.929351404296784 1 1 1 + 1 0.986231711497289 0.828228199587709 0.943342712185296 1 1 1 + 1 0.869129704114457 0.863718165651818 0.808155121081363 1 1 1 + 6 0.942132593227997 0.904476852842867 0.880557323674182 1 1 1 + Force (eV/Angstrom) + 1 -0.774963661039077 -0.310249117537047 0.133775440751139 + 1 0.128564127317151 -0.296657732072213 -0.744910449304651 + 1 0.086728457153250 0.116344230412511 -0.339860500734365 + 1 -0.031456148321540 0.333965960613856 -0.455646173753619 + 6 0.586344478722479 0.163718400679203 1.406561957999949 + Velocity (bohr/fs) + 1 0.008332036523947 0.020358261914826 0.082888799392147 + 1 0.057179095207157 -0.004130849302244 0.030743454565709 + 1 -0.020502060829526 0.002265931032392 -0.010407063776319 + 1 0.000274002594371 -0.000991631879355 0.007245744641783 + 6 0.015503481128226 0.018192477097360 0.010109092758781 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5720000000E+03, Etot,Ep,Ek (eV) = -0.2193391227E+03 -0.2196255865E+03 0.2864637486E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5720000000E+03 0.44324E+03 0.30000E+03 0.43606E+03 0.10000E+03 0.24928E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.016948168644469 0.947578466663933 0.818803738584159 1 1 1 + 1 0.895318278561287 0.986219067230363 0.931334790407320 1 1 1 + 1 0.985105281105824 0.828292425392737 0.942954650600287 1 1 1 + 1 0.869159258553021 0.863505855353961 0.808756620665194 1 1 1 + 6 0.942929451354551 0.905432981455582 0.881035778694572 1 1 1 + Force (eV/Angstrom) + 1 -1.286294529408203 -0.534228172818628 0.697528181932081 + 1 0.416786231639023 -0.544015936375122 -0.897003377783402 + 1 -0.053642179503572 0.273775932288814 -0.492215300062506 + 1 -0.220352311957343 0.070682332538776 -0.543266492269393 + 6 1.136742928714605 0.739704726405457 1.237101041496783 + Velocity (bohr/fs) + 1 0.026974445292965 0.027995874182869 0.075370332265104 + 1 0.052246843458633 0.003472362290160 0.045593233632657 + 1 -0.020801299379771 -0.001262389473898 -0.002881612924430 + 1 0.002551405915202 -0.004651347544087 0.016280099644399 + 6 0.014195629960799 0.017506764355024 0.008102509851118 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5730000000E+03, Etot,Ep,Ek (eV) = -0.2193381520E+03 -0.2196341062E+03 0.2959541799E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5730000000E+03 0.45792E+03 0.30000E+03 0.43628E+03 0.10000E+03 0.24974E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.018991212643247 0.949315624992592 0.822458329298918 1 1 1 + 1 0.897883589445780 0.986663181599928 0.934176784336615 1 1 1 + 1 0.984030196780469 0.828094594039594 0.943037735407380 1 1 1 + 1 0.869399733287555 0.863225888227971 0.809878132625214 1 1 1 + 6 0.943634994001269 0.906329688988717 0.881414856386670 1 1 1 + Force (eV/Angstrom) + 1 -1.398917890796784 -0.546359103589870 0.910008509771803 + 1 0.517592332128070 -0.506517289108768 -0.839547384159232 + 1 -0.133521186462551 0.296967814213000 -0.522082000983270 + 1 -0.312169018662668 -0.151197652510094 -0.511587409795459 + 6 1.319805613861722 0.913387547013241 0.966349325134810 + Velocity (bohr/fs) + 1 0.051260014078623 0.037768909802942 0.060831466509797 + 1 0.043796147077422 0.012973583391752 0.061298927030174 + 1 -0.019108558513490 -0.006424303820174 0.006291883625900 + 1 0.007367629506040 -0.003923151768308 0.025820397761842 + 6 0.012331069947546 0.016252040624630 0.006430055440548 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5740000000E+03, Etot,Ep,Ek (eV) = -0.2193415456E+03 -0.2196752432E+03 0.3336976673E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5740000000E+03 0.51632E+03 0.30000E+03 0.43708E+03 0.10000E+03 0.25026E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.022373294898275 0.951575755931846 0.825241863737883 1 1 1 + 1 0.899953463150992 0.987592132164692 0.937822389451898 1 1 1 + 1 0.983082918367006 0.827612506357525 0.943620554885690 1 1 1 + 1 0.869939014879272 0.863090646852003 0.811489333878394 1 1 1 + 6 0.944234515594434 0.907153023360669 0.881716306455069 1 1 1 + Force (eV/Angstrom) + 1 -0.976024560201312 -0.276913610673799 0.714765721010937 + 1 0.435329211260516 -0.195353852856410 -0.551429135892679 + 1 -0.152659872714853 0.173196533417124 -0.423210952818517 + 1 -0.280665058833224 -0.300475825125593 -0.349959801501460 + 6 0.968657692442388 0.601209688805951 0.615109214745827 + Velocity (bohr/fs) + 1 0.072739442604166 0.045214743875942 0.046136701192189 + 1 0.035177744482840 0.019321438693107 0.073879181650915 + 1 -0.016520282909851 -0.010676559067847 0.014841291814023 + 1 0.012729332982151 0.000161868555314 0.033612393622060 + 6 0.010594089342938 0.015102436864254 0.005229702870683 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5750000000E+03, Etot,Ep,Ek (eV) = -0.2193441497E+03 -0.2197022379E+03 0.3580881872E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5750000000E+03 0.55406E+03 0.30000E+03 0.43825E+03 0.10000E+03 0.25081E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.026689623711839 0.954100947401678 0.827341227468198 1 1 1 + 1 0.901606641586398 0.988708074606678 0.941995820191137 1 1 1 + 1 0.982281765334527 0.826964635690179 0.944608470088357 1 1 1 + 1 0.870746947871792 0.863243019658090 0.813435515165387 1 1 1 + 6 0.944756224130886 0.907928062071546 0.881968344302218 1 1 1 + Force (eV/Angstrom) + 1 -0.222212672867692 0.153813705511472 0.316019680479725 + 1 0.259715752164048 0.236002956486314 -0.119972402390481 + 1 -0.134107215121762 -0.051229016186342 -0.233324250597228 + 1 -0.129679418701029 -0.361791823312907 -0.079999356169071 + 6 0.222948946663442 0.022395767480405 0.123056009406393 + Velocity (bohr/fs) + 1 0.083576526674785 0.046328082691088 0.036814083144250 + 1 0.028891626430740 0.018953800514894 0.079951464096088 + 1 -0.013926707152226 -0.011779656352455 0.020779120316076 + 1 0.016440566015332 0.006151542373909 0.037501025530679 + 6 0.009689640661262 0.014629110252674 0.004669423545331 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5760000000E+03, Etot,Ep,Ek (eV) = -0.2193429492E+03 -0.2196768615E+03 0.3339122927E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5760000000E+03 0.51665E+03 0.30000E+03 0.43903E+03 0.10000E+03 0.25133E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.031218653550925 0.956478909046678 0.829138098504213 1 1 1 + 1 0.903011221208259 0.989598116022305 0.946284088003769 1 1 1 + 1 0.981608979158079 0.826365801219277 0.945819722271497 1 1 1 + 1 0.871679009452438 0.863741698058952 0.815458271495912 1 1 1 + 6 0.945260022997939 0.908701301712288 0.882210496960500 1 1 1 + Force (eV/Angstrom) + 1 0.535414888626380 0.559874324198620 -0.044439226853458 + 1 0.090855062579700 0.610465441335340 0.322307265783335 + 1 -0.107790411099650 -0.292151049747265 -0.013998011936030 + 1 0.098926915004008 -0.347700733414992 0.246031856481728 + 6 -0.618508503657257 -0.533751240674704 -0.503919381954121 + Velocity (bohr/fs) + 1 0.080743866622495 0.039873353222906 0.034357858177558 + 1 0.025720997704446 0.011298180294497 0.078121509338807 + 1 -0.011738939288319 -0.008674062117859 0.023015949616350 + 1 0.016718697472734 0.012568327191258 0.035999396208300 + 6 0.009989876752692 0.015017237314424 0.004958504995446 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5770000000E+03, Etot,Ep,Ek (eV) = -0.2193396924E+03 -0.2196161982E+03 0.2765057592E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5770000000E+03 0.42783E+03 0.30000E+03 0.43892E+03 0.10000E+03 0.25176E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.035235186535440 0.958320961369389 0.830977506579197 1 1 1 + 1 0.904328834750576 0.989903822513456 0.950263844672186 1 1 1 + 1 0.981039369504763 0.826046612490837 0.947044373292137 1 1 1 + 1 0.872516378610723 0.864573194123262 0.817245527179649 1 1 1 + 6 0.945813507153871 0.909517418022349 0.882493129870735 1 1 1 + Force (eV/Angstrom) + 1 1.089827212737125 0.829589257702727 -0.257332233467357 + 1 -0.014042945379427 0.822012827229349 0.671077554698653 + 1 -0.095133879747344 -0.470921117365058 0.178503149811655 + 1 0.319470049150534 -0.302495292060495 0.540379762718542 + 6 -1.299756756329529 -0.881783602003488 -1.128934384227062 + Velocity (bohr/fs) + 1 0.066044869794901 0.027306781900830 0.037087136316607 + 1 0.025026294394644 -0.001657423985977 0.069137149216340 + 1 -0.009903653637708 -0.001772693174611 0.021528134048609 + 1 0.012934636228182 0.018448822969555 0.028886940847889 + 6 0.011445871062023 0.016091651118703 0.006197867372026 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5780000000E+03, Etot,Ep,Ek (eV) = -0.2193374857E+03 -0.2195687426E+03 0.2312568754E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5780000000E+03 0.35782E+03 0.30000E+03 0.43811E+03 0.10000E+03 0.25211E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.038208541546351 0.959368934382409 0.833063231973765 1 1 1 + 1 0.905659890140492 0.989422701821946 0.953601248758964 1 1 1 + 1 0.980560821596590 0.826178187453374 0.948098161856852 1 1 1 + 1 0.873047952396490 0.865694237394787 0.818515533652447 1 1 1 + 6 0.946471401822397 0.910404368723102 0.882866450994106 1 1 1 + Force (eV/Angstrom) + 1 1.372113974253790 0.930887984769248 -0.308812617687760 + 1 -0.036606466422565 0.834173236240076 0.870225021387421 + 1 -0.104432129790860 -0.538851749062965 0.309579656178690 + 1 0.421055066311981 -0.288931276554629 0.701877190485047 + 6 -1.648006573361504 -0.941459294211493 -1.565565334795551 + Velocity (bohr/fs) + 1 0.043778608253348 0.011384692889945 0.042207457383915 + 1 0.025484377250590 -0.016636283857019 0.055197317324682 + 1 -0.008098740918159 0.007359883533661 0.017113820875922 + 1 0.006237187082726 0.023797796669249 0.017651734106150 + 6 0.013683271031051 0.017475521919467 0.008243036170744 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5790000000E+03, Etot,Ep,Ek (eV) = -0.2193381618E+03 -0.2195673655E+03 0.2292037010E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5790000000E+03 0.35464E+03 0.30000E+03 0.43727E+03 0.10000E+03 0.25247E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.039868514895944 0.959525865374956 0.835444551492775 1 1 1 + 1 0.907025985084402 0.988143114055982 0.956105677155854 1 1 1 + 1 0.980182235678961 0.826825549018677 0.948855622091142 1 1 1 + 1 0.873176494063296 0.867091844455566 0.819113706263205 1 1 1 + 6 0.947261682193282 0.911366947611218 0.883365535248392 1 1 1 + Force (eV/Angstrom) + 1 1.352429761253253 0.857199045874796 -0.215139374787234 + 1 0.023648062846310 0.645727361613052 0.884362680800289 + 1 -0.137303564454046 -0.472073207667698 0.358356857759161 + 1 0.343236213055652 -0.343515214653302 0.679970369146117 + 6 -1.576475946011808 -0.692900721646042 -1.702215154503197 + Velocity (bohr/fs) + 1 0.019137319616251 -0.004787104264983 0.046946178260479 + 1 0.025601575502407 -0.030020784649085 0.039328494429585 + 1 -0.005912437597662 0.016502879964441 0.011072876766014 + 1 -0.000675207742241 0.029517762303962 0.005154043529345 + 6 0.016130705333633 0.018716027563875 0.010723334331694 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5800000000E+03, Etot,Ep,Ek (eV) = -0.2193411632E+03 -0.2196019047E+03 0.2607414606E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5800000000E+03 0.40344E+03 0.30000E+03 0.43693E+03 0.10000E+03 0.25287E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.040233948229197 0.958862289085983 0.838031801506464 1 1 1 + 1 0.908369444203116 0.986245438805401 0.957763597355384 1 1 1 + 1 0.979935076149352 0.827924777050895 0.949270064665078 1 1 1 + 1 0.872976491486558 0.868818262819033 0.819061014128153 1 1 1 + 6 0.948178602153315 0.912385187775317 0.884001359824251 1 1 1 + Force (eV/Angstrom) + 1 1.020489856420211 0.612024923095835 0.011038091939663 + 1 0.158357805748967 0.282724178247566 0.712725373797235 + 1 -0.185087161408691 -0.277576002333705 0.328232494260712 + 1 0.103139526431123 -0.451850235080580 0.493383798591836 + 6 -1.090550016104509 -0.167930799302313 -1.540006637214570 + Velocity (bohr/fs) + 1 -0.002323814022274 -0.018075043606947 0.048792108849262 + 1 0.023955480017407 -0.038417875905542 0.024884128123652 + 1 -0.002996674922842 0.023282849145879 0.004863232862048 + 1 -0.004712314320471 0.036711197800500 -0.005457993394111 + 6 0.018155021107201 0.019369412589365 0.013184233028447 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5810000000E+03, Etot,Ep,Ek (eV) = -0.2193435716E+03 -0.2196286631E+03 0.2850915379E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5810000000E+03 0.44111E+03 0.30000E+03 0.43698E+03 0.10000E+03 0.25331E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.039622573011459 0.957612885143223 0.840608485905487 1 1 1 + 1 0.909561323903576 0.984077141173670 0.958739299857940 1 1 1 + 1 0.979865081263570 0.829289699652170 0.949370324491298 1 1 1 + 1 0.872677764193714 0.870977190306051 0.818536057119175 1 1 1 + 6 0.949183126879114 0.913416917956489 0.884760894380156 1 1 1 + Force (eV/Angstrom) + 1 0.374173192263084 0.206231718074959 0.359817556734713 + 1 0.348214749991765 -0.203703773547054 0.378121621873919 + 1 -0.238336023814054 0.017415504295838 0.229257946319154 + 1 -0.199074731789604 -0.553969107843682 0.229967528458290 + 6 -0.278209287808826 0.536588753656405 -1.191740928996034 + Velocity (bohr/fs) + 1 -0.014937410304920 -0.025475511366573 0.045438020249916 + 1 0.019373942052367 -0.039132551384989 0.015018301662900 + 1 0.000832844415291 0.025635789875211 -0.000178816079844 + 1 -0.003844658186018 0.045808018094765 -0.012000119550346 + 6 0.019193931522205 0.019089595248758 0.015257673544675 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5820000000E+03, Etot,Ep,Ek (eV) = -0.2193423679E+03 -0.2196133612E+03 0.2709932682E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5820000000E+03 0.41930E+03 0.30000E+03 0.43680E+03 0.10000E+03 0.25373E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.038653040805238 0.956166077076912 0.842840754469308 1 1 1 + 1 0.910419893926107 0.982103827927739 0.959353065951979 1 1 1 + 1 0.980023220606273 0.830637952206792 0.949251139586207 1 1 1 + 1 0.872569590387586 0.873666374667375 0.817790976169881 1 1 1 + 6 0.950210000382258 0.914405543528628 0.885616162449788 1 1 1 + Force (eV/Angstrom) + 1 -0.473369107175316 -0.291535382294870 0.766762425261030 + 1 0.538989592302208 -0.706100198090859 -0.025400564710886 + 1 -0.280489747171545 0.349387717577815 0.096986446276207 + 1 -0.456636159080527 -0.594416423924000 -0.016809385551227 + 6 0.674560655972850 1.248758010515802 -0.820428505943021 + Velocity (bohr/fs) + 1 -0.014040263696804 -0.024704008900141 0.035249017905285 + 1 0.011349898248760 -0.030904112260984 0.011828225737648 + 1 0.005525202775558 0.022318352189989 -0.003129432045155 + 1 0.002085715077530 0.056194233954018 -0.013927962093767 + 6 0.018893094433310 0.017734488224178 0.016784942639201 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5830000000E+03, Etot,Ep,Ek (eV) = -0.2193382410E+03 -0.2195760121E+03 0.2377710505E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5830000000E+03 0.36790E+03 0.30000E+03 0.43611E+03 0.10000E+03 0.25410E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.038136615495430 0.954998325438795 0.844339081300282 1 1 1 + 1 0.910762545402909 0.980806390788770 0.959991145358545 1 1 1 + 1 0.980449843542202 0.831651772323900 0.949039119667171 1 1 1 + 1 0.872898506771111 0.876924531901956 0.817061985092955 1 1 1 + 6 0.951182685881743 0.915293855358716 0.886537336205569 1 1 1 + Force (eV/Angstrom) + 1 -1.197579401433893 -0.718955105768703 1.076552636507278 + 1 0.642516258885900 -1.068917232525053 -0.337101978223173 + 1 -0.292348951477763 0.634361725709596 -0.020312613697182 + 1 -0.592437452542361 -0.543355322651370 -0.177764549315487 + 6 1.439816288260609 1.705107412458404 -0.544840074353343 + Velocity (bohr/fs) + 1 0.001072110519021 -0.015564941886126 0.018577727995641 + 1 0.000664135959050 -0.014850519039606 0.015106767269468 + 1 0.010706064265121 0.013421136240502 -0.003822884682700 + 1 0.011573735155413 0.066484456733386 -0.012168198641332 + 6 0.017288248188738 0.015492456667808 0.017821203538610 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5840000000E+03, Etot,Ep,Ek (eV) = -0.2193367212E+03 -0.2195766246E+03 0.2399033575E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5840000000E+03 0.37120E+03 0.30000E+03 0.43546E+03 0.10000E+03 0.25447E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.038766508096036 0.954518754570604 0.844806936525571 1 1 1 + 1 0.910490183048970 0.980532116679263 0.960951897345159 1 1 1 + 1 0.981156301651287 0.832058384094746 0.948846542895587 1 1 1 + 1 0.873794501764901 0.880702786540791 0.816503149486701 1 1 1 + 6 0.952039709773035 0.916045194529807 0.887502277405657 1 1 1 + Force (eV/Angstrom) + 1 -1.360413136823779 -0.875629365021017 1.073592612722322 + 1 0.567313692534485 -1.150307368201598 -0.397699287524888 + 1 -0.253415842643251 0.772432558298185 -0.064363347535969 + 1 -0.580669974424813 -0.404980887635082 -0.224620786940321 + 6 1.622924408328907 1.670473472263712 -0.393459304626783 + Velocity (bohr/fs) + 1 0.024207078640580 -0.001143218465470 -0.000868592137696 + 1 -0.010277794848020 0.005220567808583 0.021752448835975 + 1 0.015642064243627 0.000697822772091 -0.003057059280752 + 1 0.022183540508690 0.075061388708504 -0.008528949586602 + 6 0.014963578541528 0.012930336265923 0.018533387919331 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5850000000E+03, Etot,Ep,Ek (eV) = -0.2193412975E+03 -0.2196311696E+03 0.2898721616E+00, SCF = 11 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5850000000E+03 0.44851E+03 0.30000E+03 0.43559E+03 0.10000E+03 0.25492E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.040698582366129 0.954877332407046 0.844247153467355 1 1 1 + 1 0.909674790441006 0.981358911890982 0.962293325398598 1 1 1 + 1 0.982105328327314 0.831725626705515 0.948715574446562 1 1 1 + 1 0.875246311588945 0.884868687163112 0.816159319942519 1 1 1 + 6 0.952766362832593 0.916662343214361 0.888498825510253 1 1 1 + Force (eV/Angstrom) + 1 -0.856108709928609 -0.719665264506285 0.704037873755334 + 1 0.305492813061964 -0.939214780447396 -0.192816885330603 + 1 -0.159456437910650 0.717635530489195 -0.015775468692938 + 1 -0.420702363176844 -0.203866610221505 -0.147333943256687 + 6 1.124646121951786 1.151633887284953 -0.355726345818800 + Velocity (bohr/fs) + 1 0.044253721270852 0.013284927765068 -0.016945818330304 + 1 -0.018171621894527 0.024118601159068 0.027093188744303 + 1 0.019376159205215 -0.012778634730216 -0.002332268675999 + 1 0.031240141246081 0.080567920585801 -0.005164920686177 + 6 0.012878128140054 0.010788311207381 0.019102031926202 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5860000000E+03, Etot,Ep,Ek (eV) = -0.2193442601E+03 -0.2196803287E+03 0.3360686265E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5860000000E+03 0.51999E+03 0.30000E+03 0.43644E+03 0.10000E+03 0.25544E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.043450120252811 0.955924770774338 0.843013468350261 1 1 1 + 1 0.908566981411471 0.983084719496587 0.963819316954732 1 1 1 + 1 0.983206986027630 0.830705951638205 0.948599706209087 1 1 1 + 1 0.877100815926009 0.889229728037806 0.815956517822293 1 1 1 + 6 0.953402672158596 0.917186980216320 0.889523949400225 1 1 1 + Force (eV/Angstrom) + 1 -0.035422542690480 -0.402880426127503 0.143578876690354 + 1 -0.061384980604751 -0.544630435165306 0.153608410622107 + 1 -0.018842898619103 0.481558385728448 0.115554864733594 + 1 -0.168339749341402 0.019588196899412 0.016059102638294 + 6 0.276339665112265 0.451515823337214 -0.435352497728803 + Velocity (bohr/fs) + 1 0.052316898469471 0.023437443215912 -0.024611824468937 + 1 -0.020379379281485 0.037538777819907 0.027447797602190 + 1 0.020988732113470 -0.023624371224099 -0.003234692397752 + 1 0.036567549474037 0.082234569394949 -0.003977646209240 + 6 0.011814757303931 0.009571494688644 0.019702473543148 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5870000000E+03, Etot,Ep,Ek (eV) = -0.2193429838E+03 -0.2196784520E+03 0.3354682045E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5870000000E+03 0.51906E+03 0.30000E+03 0.43726E+03 0.10000E+03 0.25596E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.046235564446724 0.957357844572293 0.841642350142961 1 1 1 + 1 0.907517929824334 0.985331845038722 0.965198275193430 1 1 1 + 1 0.984326680070375 0.829225330931875 0.948373229346479 1 1 1 + 1 0.879116454355287 0.893572019173726 0.815738343997312 1 1 1 + 6 0.954016782895560 0.917675346586617 0.890584045508825 1 1 1 + Force (eV/Angstrom) + 1 0.691619941600460 -0.095690696930565 -0.387124937792855 + 1 -0.418469558565827 -0.117232534970849 0.474385963978764 + 1 0.138860747427971 0.150084422734603 0.270650418465758 + 1 0.094572378010082 0.220915357095335 0.195794120476019 + 6 -0.513934367090626 -0.155369990596478 -0.556744298217701 + Velocity (bohr/fs) + 1 0.046382125135233 0.027946614711047 -0.022409147848318 + 1 -0.016039484109524 0.043524791651429 0.021768097751773 + 1 0.019903267998667 -0.029337068200126 -0.006727605993692 + 1 0.037234715526571 0.080059409783819 -0.005893686811351 + 6 0.011995095519517 0.009346715219299 0.020455491032092 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5880000000E+03, Etot,Ep,Ek (eV) = -0.2193399594E+03 -0.2196401623E+03 0.3002029142E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5880000000E+03 0.46449E+03 0.30000E+03 0.43753E+03 0.10000E+03 0.25642E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.048358992973613 0.958882513098430 0.840641786279889 1 1 1 + 1 0.906869435519138 0.987691185064806 0.966123153204707 1 1 1 + 1 0.985313457196180 0.827601050054329 0.947887687054241 1 1 1 + 1 0.881041568506497 0.897702851069264 0.815332756872814 1 1 1 + 6 0.954672178396343 0.918176193954055 0.891688865337674 1 1 1 + Force (eV/Angstrom) + 1 1.134017713366763 0.121500196632996 -0.771238747344499 + 1 -0.683318236029699 0.234878676878497 0.663095893218635 + 1 0.279722714010402 -0.174432515798793 0.388390688077887 + 1 0.271602668832735 0.367417545769950 0.296086219210987 + 6 -1.006578432310949 -0.547222455493820 -0.574878038949970 + Velocity (bohr/fs) + 1 0.029870713034730 0.027713188716280 -0.011932687683552 + 1 -0.006074706994868 0.042460777702228 0.011480496786746 + 1 0.016117520037422 -0.029116859443285 -0.012688098357391 + 1 0.033922959175089 0.074738415782045 -0.010342345596740 + 6 0.013149189288180 0.009879994231657 0.021314410659943 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5890000000E+03, Etot,Ep,Ek (eV) = -0.2193382055E+03 -0.2196088702E+03 0.2706647273E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5890000000E+03 0.41879E+03 0.30000E+03 0.43735E+03 0.10000E+03 0.25684E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.049396944567613 0.960290882153023 0.840379448866125 1 1 1 + 1 0.906875010523697 0.989825700220191 0.966413318646773 1 1 1 + 1 0.986032484929640 0.826143735239141 0.947030378846985 1 1 1 + 1 0.882706705738076 0.901481992452413 0.814643757278378 1 1 1 + 6 0.955408433157578 0.918721000144405 0.892839865584846 1 1 1 + Force (eV/Angstrom) + 1 1.267793942341793 0.233594915184085 -0.978232471393333 + 1 -0.818410114083395 0.459758029020357 0.685791282168326 + 1 0.378010768905831 -0.414667809646894 0.429843869210453 + 1 0.300012939269620 0.449140306911585 0.243422493738884 + 6 -1.131778051798416 -0.728757922466643 -0.375144215626148 + Velocity (bohr/fs) + 1 0.008148274341983 0.024501641391906 0.003889860767919 + 1 0.007507208115318 0.036178352008375 -0.000719093843574 + 1 0.010168854069025 -0.023788924726607 -0.020088366386209 + 1 0.028753159547667 0.067353312186683 -0.015221764394380 + 6 0.014772236390750 0.010848483943628 0.022035492892548 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5900000000E+03, Etot,Ep,Ek (eV) = -0.2193387332E+03 -0.2196109502E+03 0.2722170015E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5900000000E+03 0.42119E+03 0.30000E+03 0.43719E+03 0.10000E+03 0.25726E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.049221369191226 0.961475655148151 0.841053471414101 1 1 1 + 1 0.907663964209215 0.991520136945292 0.966047047589836 1 1 1 + 1 0.986389682362572 0.825083338687996 0.945761625916007 1 1 1 + 1 0.884084671859974 0.904831218643731 0.813721754708075 1 1 1 + 6 0.956235604566066 0.919324348048712 0.894021001470598 1 1 1 + Force (eV/Angstrom) + 1 1.109697005904443 0.240062654368211 -1.004082589339191 + 1 -0.807765721869594 0.530934707576311 0.536230206033228 + 1 0.418945003759707 -0.522045974199840 0.379291882109528 + 1 0.200479501316207 0.481255107760411 0.048613934837899 + 6 -0.920741772410842 -0.731288947960607 0.044098148406428 + Velocity (bohr/fs) + 1 -0.013354203274482 0.020217792784751 0.021818292947072 + 1 0.022214649815069 0.027218339601523 -0.011771287214184 + 1 0.002961035391232 -0.015317108173506 -0.027406343093659 + 1 0.024226611293574 0.058938640158929 -0.017862997065864 + 6 0.016330132082328 0.011956683095768 0.022286762203447 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5910000000E+03, Etot,Ep,Ek (eV) = -0.2193412787E+03 -0.2196376824E+03 0.2964036804E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5910000000E+03 0.45862E+03 0.30000E+03 0.43740E+03 0.10000E+03 0.25772E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.047983596559711 0.962430641191371 0.842688597546787 1 1 1 + 1 0.909226107808727 0.992706365226072 0.965167499259973 1 1 1 + 1 0.986345867419445 0.824522642323384 0.944129816408391 1 1 1 + 1 0.885270739855740 0.907719789492410 0.812753219086074 1 1 1 + 6 0.957136739906618 0.919986440986302 0.895198594916383 1 1 1 + Force (eV/Angstrom) + 1 0.670486380594404 0.137636647104600 -0.843176966465488 + 1 -0.651826743416715 0.442858637440528 0.228618027677469 + 1 0.400608078564457 -0.485476269508921 0.244950477533001 + 1 0.042435143061670 0.484927016477389 -0.216193279706687 + 6 -0.458887923505302 -0.585223846208873 0.591238708715759 + Velocity (bohr/fs) + 1 -0.029454518377524 0.016801808895658 0.038525257606513 + 1 0.035415480016812 0.018411168487062 -0.018688719239526 + 1 -0.004451157627286 -0.006204886522602 -0.033052109011449 + 1 0.022029645325186 0.050200306364146 -0.016347377788878 + 6 0.017377293300402 0.012955937566177 0.021804531269189 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5920000000E+03, Etot,Ep,Ek (eV) = -0.2193427639E+03 -0.2196535342E+03 0.3107702071E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5920000000E+03 0.48085E+03 0.30000E+03 0.43783E+03 0.10000E+03 0.25820E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.046104037215896 0.963253882021274 0.845130809086212 1 1 1 + 1 0.911412177195182 0.993468691102324 0.964069118726203 1 1 1 + 1 0.985918592127080 0.824426641779485 0.942263541345319 1 1 1 + 1 0.886416189113020 0.910144190263042 0.811991622752058 1 1 1 + 6 0.958074738085607 0.920695545429289 0.896328693677997 1 1 1 + Force (eV/Angstrom) + 1 -0.025270426356002 -0.072859680635658 -0.502231023349577 + 1 -0.369034223878484 0.211368732706518 -0.203976367560610 + 1 0.329907340332025 -0.318324200177516 0.048361832569471 + 1 -0.098124609361384 0.463319027921432 -0.455660055245607 + 6 0.165096910956773 -0.292667282088319 1.110597798744337 + Velocity (bohr/fs) + 1 -0.035289973450037 0.016215953764396 0.050693381824757 + 1 0.044648339605607 0.012494212465403 -0.018911583072293 + 1 -0.011058077184600 0.001064836889084 -0.035704880996665 + 1 0.022533311386866 0.041624189866361 -0.010271009209213 + 6 0.017600285423194 0.013622271109131 0.020512809878014 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5930000000E+03, Etot,Ep,Ek (eV) = -0.2193423391E+03 -0.2196313331E+03 0.2889939660E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5930000000E+03 0.44715E+03 0.30000E+03 0.43793E+03 0.10000E+03 0.25865E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.044248666616729 0.964146863827650 0.848053754025478 1 1 1 + 1 0.913951484571436 0.994028695726464 0.963165983504063 1 1 1 + 1 0.985175530931461 0.824635339806341 0.940350974541767 1 1 1 + 1 0.887655562829112 0.912125104030386 0.811666182285254 1 1 1 + 6 0.958999473896066 0.921428160072006 0.897369577219234 1 1 1 + Force (eV/Angstrom) + 1 -0.873182852221780 -0.358606494971429 -0.039917730055973 + 1 -0.017316047803748 -0.099890952263100 -0.680572262555209 + 1 0.222420563040301 -0.069664711270900 -0.173353059292340 + 1 -0.162784102770040 0.431403832902671 -0.596893697748913 + 6 0.838466722402993 0.089363794763250 1.488589890552764 + Velocity (bohr/fs) + 1 -0.027164192139993 0.020118215428145 0.055596677647396 + 1 0.048142564504797 0.011485986343455 -0.010911558031705 + 1 -0.016053435163975 0.004573881956116 -0.034574436711758 + 1 0.024893019105915 0.033532147159742 -0.000751514074821 + 6 0.016838564419482 0.013776581739045 0.018539984448999 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5940000000E+03, Etot,Ep,Ek (eV) = -0.2193386875E+03 -0.2195839118E+03 0.2452243832E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5940000000E+03 0.37943E+03 0.30000E+03 0.43734E+03 0.10000E+03 0.25903E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.043229102930547 0.965383102246059 0.851014908046206 1 1 1 + 1 0.916507366795012 0.994684315545329 0.962914289157546 1 1 1 + 1 0.984219569718731 0.824910720598580 0.938604340549396 1 1 1 + 1 0.889050752796145 0.913693079883396 0.811912085927679 1 1 1 + 6 0.959856854995845 0.922153596048736 0.898290881129314 1 1 1 + Force (eV/Angstrom) + 1 -1.590423624720922 -0.589507427399582 0.368039959621250 + 1 0.297270723106501 -0.349993168174229 -1.065865402692244 + 1 0.099789522461788 0.183260261868951 -0.379045592148393 + 1 -0.144629340416763 0.370583288360391 -0.608723793313126 + 6 1.345337872521527 0.378240000926621 1.679797862603272 + Velocity (bohr/fs) + 1 -0.004882869401282 0.028693136989332 0.052629078169511 + 1 0.045610601494060 0.015554823382284 0.004883554388486 + 1 -0.018967564093222 0.003546502320510 -0.029578438873478 + 1 0.027673324404659 0.026278824014022 0.010152318444374 + 6 0.015181021466887 0.013421662907043 0.016135126979819 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5950000000E+03, Etot,Ep,Ek (eV) = -0.2193365372E+03 -0.2195645731E+03 0.2280358660E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5950000000E+03 0.35283E+03 0.30000E+03 0.43650E+03 0.10000E+03 0.25938E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.043731885974762 0.967183614667128 0.853623775782653 1 1 1 + 1 0.918778702746557 0.995674947336444 0.963682836641954 1 1 1 + 1 0.983168090399450 0.825010685447461 0.937220527385959 1 1 1 + 1 0.890584381352797 0.914906334988672 0.812740657396500 1 1 1 + 6 0.960606164015060 0.922848647699946 0.899077245517031 1 1 1 + Force (eV/Angstrom) + 1 -1.802441425192677 -0.580645294195221 0.505880943848495 + 1 0.458882403072811 -0.377413042147003 -1.202967164480431 + 1 -0.012941038390009 0.340127633140229 -0.524830236972558 + 1 -0.039900817324468 0.289194545340304 -0.483142712348364 + 6 1.399328502382960 0.324660453310332 1.698486416502308 + Velocity (bohr/fs) + 1 0.025802843553912 0.039276219428614 0.044725172297953 + 1 0.038771809665101 0.022133622669427 0.025403305063930 + 1 -0.019753038202452 -0.001187116751926 -0.021403614991152 + 1 0.029342250037928 0.020311668550632 0.020027365546224 + 6 0.013097775366242 0.012888150111528 0.013570954657941 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5960000000E+03, Etot,Ep,Ek (eV) = -0.2193392111E+03 -0.2195959785E+03 0.2567674066E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5960000000E+03 0.39729E+03 0.30000E+03 0.43611E+03 0.10000E+03 0.25978E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.045959958286390 0.969539918294639 0.855748416430879 1 1 1 + 1 0.920610798413253 0.997026837286575 0.965602859180652 1 1 1 + 1 0.982128998187085 0.824785081572275 0.936339079493542 1 1 1 + 1 0.892156202802116 0.915842774304931 0.814031691015043 1 1 1 + 6 0.961243063842702 0.923517619114079 0.899727169115718 1 1 1 + Force (eV/Angstrom) + 1 -1.385499554119462 -0.267423999225676 0.327598010337835 + 1 0.431868073922788 -0.131788037870132 -1.031955406436469 + 1 -0.100246802567987 0.336212266613688 -0.586829036589422 + 1 0.139931732130793 0.189265348357814 -0.231551743232788 + 6 0.915974992283328 -0.134971597654063 1.518050771735096 + Velocity (bohr/fs) + 1 0.054635184472323 0.046946318451471 0.037187031061535 + 1 0.030715693948832 0.026738933504963 0.045616367322325 + 1 -0.018729345969912 -0.007304062671871 -0.011349558354455 + 1 0.028437551532908 0.015984386815991 0.026491197320256 + 6 0.011340422625239 0.012744173206905 0.011129550989996 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5970000000E+03, Etot,Ep,Ek (eV) = -0.2193428546E+03 -0.2196351305E+03 0.2922758356E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5970000000E+03 0.45223E+03 0.30000E+03 0.43627E+03 0.10000E+03 0.26023E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.049514224879462 0.972152199037003 0.857559481656702 1 1 1 + 1 0.922029511796084 0.998504874186133 0.968510665046060 1 1 1 + 1 0.981185861787844 0.824237656745209 0.936019341859490 1 1 1 + 1 0.893594082192491 0.916598049634583 0.815544364977548 1 1 1 + 6 0.961806382657588 0.924197432905931 0.900255146466810 1 1 1 + Force (eV/Angstrom) + 1 -0.589518419252402 0.217105304315595 0.004144550026827 + 1 0.275885723734244 0.291711345788719 -0.625383252604642 + 1 -0.150896757819623 0.142678636943851 -0.556455351550138 + 1 0.353583235105128 0.083165655410705 0.087326056690853 + 6 0.111867515357308 -0.734349017814686 1.084015400231930 + Velocity (bohr/fs) + 1 0.072497620413823 0.047401410241323 0.034186688627452 + 1 0.024314634797244 0.025292556873579 0.060605651485624 + 1 -0.016457956129401 -0.011635242541166 -0.001009478202579 + 1 0.023974108866929 0.013520469313010 0.027795601696169 + 6 0.010560273563882 0.013404001592221 0.009154540746152 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5980000000E+03, Etot,Ep,Ek (eV) = -0.2193421863E+03 -0.2196363233E+03 0.2941369623E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5980000000E+03 0.45511E+03 0.30000E+03 0.43645E+03 0.10000E+03 0.26069E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.053632775996550 0.974556667505304 0.859366579736863 1 1 1 + 1 0.923184148537346 0.999703686225989 0.972017085101453 1 1 1 + 1 0.980387163123508 0.823553660533594 0.936232240921647 1 1 1 + 1 0.894693513213816 0.917273719152533 0.816973450809937 1 1 1 + 6 0.962360715064392 0.924936237548956 0.900696043983120 1 1 1 + Force (eV/Angstrom) + 1 0.215749749133223 0.662336022826844 -0.271850738861371 + 1 0.095925068669141 0.704811819254111 -0.146696981549422 + 1 -0.176411748564919 -0.161697464976508 -0.459103987877281 + 1 0.528457411359059 -0.025023416377318 0.375360816614291 + 6 -0.665324350563822 -1.176413654179228 0.496942859208522 + Velocity (bohr/fs) + 1 0.075878054929841 0.039447576614396 0.036607874010913 + 1 0.020951907697437 0.016279812969579 0.067588491090233 + 1 -0.013497716117802 -0.011463232664803 0.008175432461471 + 1 0.015996766504638 0.012994619911013 0.023610974139957 + 6 0.010980356239271 0.014854301316110 0.007954567897219 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.5990000000E+03, Etot,Ep,Ek (eV) = -0.2193395713E+03 -0.2196090718E+03 0.2695005916E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.5990000000E+03 0.41699E+03 0.30000E+03 0.43626E+03 0.10000E+03 0.26110E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.057544812371230 0.976327150749102 0.861433892188233 1 1 1 + 1 0.924246966210793 0.000227855389627 0.975663922883764 1 1 1 + 1 0.979757325034717 0.823024440447845 0.936884592368686 1 1 1 + 1 0.895287107048224 0.917973340978228 0.818043242864865 1 1 1 + 6 0.962968493514960 0.925769544453313 0.901097021677197 1 1 1 + Force (eV/Angstrom) + 1 0.820225434267199 0.955498623767162 -0.414267462312447 + 1 -0.035778776865334 0.978056036653395 0.271927820341632 + 1 -0.186506355522155 -0.471012244949467 -0.326894426726394 + 1 0.580050567629606 -0.129078495231328 0.516554548533115 + 6 -1.180697260401129 -1.327163875778669 -0.051190745042719 + Velocity (bohr/fs) + 1 0.066508499513148 0.024815574208166 0.042813256737553 + 1 0.020407933263306 0.001059637923355 0.066455879708471 + 1 -0.010215416172349 -0.005740886430240 0.015284150721392 + 1 0.005971210771835 0.014388346733597 0.015544322955013 + 6 0.012381516452371 0.016754557090231 0.007616234844364 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6000000000E+03, Etot,Ep,Ek (eV) = -0.2193392892E+03 -0.2195921062E+03 0.2528169172E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6000000000E+03 0.39118E+03 0.30000E+03 0.43581E+03 0.10000E+03 0.26150E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.060671732448192 0.977183034773434 0.863897739692878 1 1 1 + 1 0.925344031177309 0.999815833474109 0.979050472512803 1 1 1 + 1 0.979306010036324 0.822946071280009 0.937849845770888 1 1 1 + 1 0.895325478945929 0.918796516190660 0.818618591102555 1 1 1 + 6 0.963671118332418 0.926709463506360 0.901502111565270 1 1 1 + Force (eV/Angstrom) + 1 1.152376506188337 1.067254731108809 -0.421832938629587 + 1 -0.091055567319070 1.057395893134150 0.553171076592707 + 1 -0.190229214975330 -0.690712786984070 -0.188896493704388 + 1 0.457920708371066 -0.224241236583991 0.444101788906899 + 6 -1.335190468112647 -1.204168589624861 -0.389691616656926 + Velocity (bohr/fs) + 1 0.048543357723004 0.006504720056715 0.050246180670869 + 1 0.021499880726037 -0.017304971495324 0.058842545805249 + 1 -0.006790724198349 0.004753776723164 0.019898005230547 + 1 -0.003407654018974 0.017538834468878 0.006838418791596 + 6 0.014254540286267 0.018628081703462 0.007930522828715 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6010000000E+03, Etot,Ep,Ek (eV) = -0.2193399705E+03 -0.2196098491E+03 0.2698785966E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6010000000E+03 0.41757E+03 0.30000E+03 0.43563E+03 0.10000E+03 0.26191E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.062689011366180 0.977016463889926 0.866758541413819 1 1 1 + 1 0.926525334869458 0.998394026393251 0.981899539437504 1 1 1 + 1 0.979037703685171 0.823528203981902 0.938993208321719 1 1 1 + 1 0.894925993783674 0.919831952719967 0.818767918468796 1 1 1 + 6 0.964479064584900 0.927743585056842 0.901937428881777 1 1 1 + Force (eV/Angstrom) + 1 1.199649603336164 1.002811810085460 -0.314238055701626 + 1 -0.066563024009656 0.941126750875994 0.664762037378645 + 1 -0.191536006147169 -0.762761698142377 -0.066320276579540 + 1 0.191109747455011 -0.303136207151035 0.195001616221215 + 6 -1.138864066685666 -0.872846759132349 -0.480227316750988 + Velocity (bohr/fs) + 1 0.027271188922235 -0.012217353101737 0.056903345902733 + 1 0.022925413064860 -0.035379988121792 0.047827328464111 + 1 -0.003337967363255 0.017899274755697 0.022206233951429 + 1 -0.009277608165003 0.022308535774242 0.001058246768855 + 6 0.016132387630312 0.020204569893737 0.008590805347009 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6020000000E+03, Etot,Ep,Ek (eV) = -0.2193421699E+03 -0.2196530322E+03 0.3108623334E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6020000000E+03 0.48099E+03 0.30000E+03 0.43608E+03 0.10000E+03 0.26239E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.063557990785297 0.975890005806205 0.869920130465398 1 1 1 + 1 0.927770352405133 0.996071376788544 0.984112298966890 1 1 1 + 1 0.978952734784606 0.824840448937656 0.940200052359268 1 1 1 + 1 0.894343579183839 0.921157549937689 0.818730591117224 1 1 1 + 6 0.965378496709949 0.928847823094191 0.902411323247458 1 1 1 + Force (eV/Angstrom) + 1 0.940237574171460 0.766606230671606 -0.110404327336507 + 1 0.031340757243736 0.648739744956280 0.592884170046110 + 1 -0.191082685178016 -0.663396289007236 0.027441859030468 + 1 -0.130991620101988 -0.355508702840578 -0.118455852043438 + 6 -0.655294425494303 -0.394480415185974 -0.389682658090098 + Velocity (bohr/fs) + 1 0.007917644728908 -0.028220304382630 0.060743891896406 + 1 0.023243969904496 -0.049759041284967 0.036452938397755 + 1 0.000122508417707 0.030797717216161 0.022557857709967 + 1 -0.009821327874517 0.028265444861421 0.000365952406144 + 6 0.017494182898745 0.021166491684407 0.009251081065606 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6030000000E+03, Etot,Ep,Ek (eV) = -0.2193444135E+03 -0.2196872833E+03 0.3428697307E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6030000000E+03 0.53051E+03 0.30000E+03 0.43702E+03 0.10000E+03 0.26293E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.063526978796724 0.974029755498435 0.873187398069615 1 1 1 + 1 0.928985370701249 0.993127756258693 0.985757552289914 1 1 1 + 1 0.979050669417724 0.826787694000192 0.941380629166049 1 1 1 + 1 0.893886549205732 0.922823438573990 0.818806649203500 1 1 1 + 6 0.966330569166762 0.929983750062687 0.902916521136573 1 1 1 + Force (eV/Angstrom) + 1 0.363653532745758 0.372904091660673 0.170009569340385 + 1 0.186872856680585 0.222409267249034 0.349406277185735 + 1 -0.187190619747493 -0.394636963564520 0.083784411447706 + 1 -0.410627025751966 -0.373699076376213 -0.378941735244434 + 6 0.044392746166187 0.170486484532869 -0.221141990280045 + Velocity (bohr/fs) + 1 -0.003874992951364 -0.038526251169832 0.060204810818954 + 1 0.021270404725425 -0.057637877647885 0.027930685446694 + 1 0.003543683702545 0.040366769980665 0.021551906291693 + 1 -0.004922826444795 0.034860537878254 0.004864510221908 + 6 0.017957867138467 0.021336506694926 0.009714706837587 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6040000000E+03, Etot,Ep,Ek (eV) = -0.2193444371E+03 -0.2196793022E+03 0.3348650954E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6040000000E+03 0.51813E+03 0.30000E+03 0.43784E+03 0.10000E+03 0.26344E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.063147879193023 0.971812562979880 0.876291933237016 1 1 1 + 1 0.930021515093618 0.989971246524014 0.987068355410246 1 1 1 + 1 0.979327782116048 0.829112683886081 0.942481007890481 1 1 1 + 1 0.893822569670506 0.924847030377063 0.819245428707325 1 1 1 + 6 0.967279075518332 0.931105981713844 0.903439483540816 1 1 1 + Force (eV/Angstrom) + 1 -0.448342848435384 -0.118091245152304 0.476685439812143 + 1 0.358413486435948 -0.254101534257200 0.004798133909146 + 1 -0.175200768386198 -0.007305699730018 0.109579736780272 + 1 -0.588129680055191 -0.356313845849827 -0.518586860813817 + 6 0.853281353888583 0.730839476762528 -0.065625336763902 + Velocity (bohr/fs) + 1 -0.003109046769187 -0.040830826727722 0.054355978894172 + 1 0.016338731948257 -0.057351246793429 0.024727193788045 + 1 0.006821219929336 0.044002015417443 0.019803084378337 + 1 0.004110118024144 0.041462912760680 0.012981928528428 + 6 0.017276518000485 0.020652385735291 0.009932367869660 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6050000000E+03, Etot,Ep,Ek (eV) = -0.2193414485E+03 -0.2196333191E+03 0.2918706012E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6050000000E+03 0.45160E+03 0.30000E+03 0.43797E+03 0.10000E+03 0.26389E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.063197931457292 0.969708406899009 0.878940187128506 1 1 1 + 1 0.930714587620902 0.987057961697374 0.988374565777205 1 1 1 + 1 0.979772596244839 0.831444666756684 0.943476497356848 1 1 1 + 1 0.894321545364040 0.927211684278180 0.820180597349058 1 1 1 + 6 0.968159037087879 0.932169504438103 0.903967717681496 1 1 1 + Force (eV/Angstrom) + 1 -1.206235411860960 -0.558173974109545 0.708177311188263 + 1 0.483232419274942 -0.669345279850501 -0.316348627429463 + 1 -0.152628154768892 0.421266682163839 0.116520685123751 + 1 -0.619231485614570 -0.308191692494119 -0.491425351196796 + 6 1.497490900374183 1.111448946593228 -0.013695657072013 + Velocity (bohr/fs) + 1 0.011855271825992 -0.034714556232266 0.043639856167916 + 1 0.008726727258234 -0.048999419222857 0.027544915352142 + 1 0.009786166688596 0.040258074030226 0.017758189416844 + 1 0.015029720666145 0.047472826478668 0.022116669923399 + 6 0.015492243898184 0.019254059071871 0.009992573784892 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6060000000E+03, Etot,Ep,Ek (eV) = -0.2193392935E+03 -0.2195960657E+03 0.2567721962E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6060000000E+03 0.39730E+03 0.30000E+03 0.43757E+03 0.10000E+03 0.26429E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.064402587128346 0.968138532572553 0.880910576709212 1 1 1 + 1 0.930945112131376 0.984785371326254 0.989983583705084 1 1 1 + 1 0.980363505394332 0.833373414950533 0.944360453718912 1 1 1 + 1 0.895413246802357 0.929871337956784 0.821586156247199 1 1 1 + 6 0.968918704000944 0.933143743568590 0.904497052005397 1 1 1 + Force (eV/Angstrom) + 1 -1.471175961155091 -0.779362534959056 0.759867314135856 + 1 0.489340061649578 -0.916776281907561 -0.453653160534601 + 1 -0.114230509422176 0.768613260057035 0.136719502316620 + 1 -0.492462141657450 -0.239417094771282 -0.291903198444532 + 6 1.592415222357659 1.163830860583237 -0.148045363166235 + Velocity (bohr/fs) + 1 0.036070286466033 -0.022617623174049 0.030362583032854 + 1 -0.000069402130564 -0.034654235951454 0.034508957096464 + 1 0.012199686898951 0.029496574878039 0.015467837284886 + 1 0.025084088004290 0.052425503879791 0.029201241419844 + 6 0.013146955253853 0.017527084955994 0.010115337831119 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6070000000E+03, Etot,Ep,Ek (eV) = -0.2193414174E+03 -0.2195973365E+03 0.2559190556E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6070000000E+03 0.39598E+03 0.30000E+03 0.43715E+03 0.10000E+03 0.26469E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.067015446173325 0.967314660750364 0.882153624528119 1 1 1 + 1 0.930707242415729 0.983390315313636 0.992026836509092 1 1 1 + 1 0.981063755501685 0.834566449800340 0.945113542754751 1 1 1 + 1 0.896976330908502 0.932760160660395 0.823271123645589 1 1 1 + 6 0.969550450909887 0.934024491223741 0.905038278933187 1 1 1 + Force (eV/Angstrom) + 1 -1.033864795295294 -0.727707870227015 0.606033889550935 + 1 0.347644541271552 -0.954266904757767 -0.326318421858989 + 1 -0.057470422010718 0.916189347583360 0.201750639921699 + 1 -0.226536739392903 -0.166147276316657 0.054112466338360 + 6 0.975474029244335 0.928387614947881 -0.531087252674543 + Velocity (bohr/fs) + 1 0.058726348662039 -0.008987393507831 0.018009114313975 + 1 -0.007639249116906 -0.017732167638055 0.041563167546464 + 1 0.013752582584037 0.014258901571365 0.012406649328444 + 1 0.031586849816045 0.056093504726560 0.031351865756937 + 6 0.011197885844469 0.015939057346991 0.010630810453478 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6080000000E+03, Etot,Ep,Ek (eV) = -0.2193436238E+03 -0.2196085840E+03 0.2649601712E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6080000000E+03 0.40996E+03 0.30000E+03 0.43688E+03 0.10000E+03 0.26510E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.070617916203908 0.967187347807019 0.882816579285073 1 1 1 + 1 0.930136608823516 0.982908679524286 0.994382439918853 1 1 1 + 1 0.981819016052598 0.834882512102683 0.945673516935989 1 1 1 + 1 0.898756255018259 0.935808018830365 0.824904294821310 1 1 1 + 6 0.970103837200260 0.934830660750108 0.905622168529983 1 1 1 + Force (eV/Angstrom) + 1 -0.167193676569799 -0.520705885490951 0.340483198742119 + 1 0.098539407204860 -0.825846532336546 0.005930541561051 + 1 0.017290952676858 0.813623927578187 0.321225255628277 + 1 0.099567139548368 -0.105513346218150 0.456004496183381 + 6 -0.041804932967500 0.637221131971457 -1.117842616916806 + Velocity (bohr/fs) + 1 0.069588948549704 0.002303496519832 0.009448634822082 + 1 -0.011674621100979 -0.001632485170652 0.044460816107345 + 1 0.014115973300889 -0.001385856721937 0.007676756457008 + 1 0.032735186881489 0.058550454756018 0.026738271506875 + 6 0.010489215923091 0.014750735025933 0.011882374852150 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6090000000E+03, Etot,Ep,Ek (eV) = -0.2193426219E+03 -0.2195977157E+03 0.2550938676E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6090000000E+03 0.39470E+03 0.30000E+03 0.43646E+03 0.10000E+03 0.26549E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.074380423310723 0.967558452322994 0.883153624972076 1 1 1 + 1 0.929471653729760 0.983217540523823 0.996732366639451 1 1 1 + 1 0.982557725777137 0.834419777041439 0.945926015668533 1 1 1 + 1 0.900440873885443 0.938956873926645 0.826100980432418 1 1 1 + 6 0.970660581714746 0.935585641787012 0.906295855329266 1 1 1 + Force (eV/Angstrom) + 1 0.688819084874438 -0.303568107986030 0.076977681930373 + 1 -0.175901459087632 -0.618921701946992 0.391985795916820 + 1 0.101977862372547 0.517039144812047 0.466323551407689 + 1 0.347612901648858 -0.062555081812568 0.756142071995831 + 6 -0.956183735801420 0.471278463856441 -1.687177431647352 + Velocity (bohr/fs) + 1 0.064871269740233 0.009758386351336 0.005673039693515 + 1 -0.010974944077939 0.011434271883283 0.040861985522456 + 1 0.013037283589017 -0.013420625119366 0.000554016154818 + 1 0.028690806046531 0.060070497393586 0.015775388779866 + 6 0.011246705438652 0.013909365932156 0.014011430365721 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6100000000E+03, Etot,Ep,Ek (eV) = -0.2193405335E+03 -0.2195758877E+03 0.2353541901E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6100000000E+03 0.36416E+03 0.30000E+03 0.43573E+03 0.10000E+03 0.26586E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.077483595718660 0.968220130941027 0.883416987949280 1 1 1 + 1 0.928975070764632 0.984118830744534 0.998707086223096 1 1 1 + 1 0.983198822725468 0.833462134309461 0.945732151480684 1 1 1 + 1 0.901792759161374 0.942165606481224 0.826573890067663 1 1 1 + 6 0.971294137242910 0.936302764643341 0.907105074457669 1 1 1 + Force (eV/Angstrom) + 1 1.279752298471547 -0.145992178419387 -0.125735081285325 + 1 -0.405874956455757 -0.405195343092580 0.701997580213218 + 1 0.183475095899589 0.139920292338206 0.589997817917976 + 1 0.378075313222852 -0.022304669067109 0.789547794146392 + 6 -1.430278966327329 0.439315652111637 -1.953448494072215 + Velocity (bohr/fs) + 1 0.047067137977698 0.013824294573958 0.006114010831193 + 1 -0.005713248187052 0.020696580054781 0.030967793043880 + 1 0.010455593067617 -0.019362290471518 -0.008999554013966 + 1 0.022127544635033 0.060837985023844 0.001795877407494 + 6 0.013058069167228 0.013218210293457 0.016774724233789 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6110000000E+03, Etot,Ep,Ek (eV) = -0.2193398408E+03 -0.2195722998E+03 0.2324590107E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6110000000E+03 0.35968E+03 0.30000E+03 0.43497E+03 0.10000E+03 0.26622E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.079361794668575 0.969021552651419 0.883800704011608 1 1 1 + 1 0.928866989581862 0.985407972224583 0.000009856708165 1 1 1 + 1 0.983664298092221 0.832370560468659 0.944973543890456 1 1 1 + 1 0.902782752355232 0.945395688970185 0.826291047911859 1 1 1 + 6 0.972042588238476 0.936984596917640 0.908071215685225 1 1 1 + Force (eV/Angstrom) + 1 1.530136031530449 -0.063004573192464 -0.252044640314143 + 1 -0.548599299751240 -0.229514933199570 0.855893294904997 + 1 0.247204977644125 -0.202160527783794 0.649714954138288 + 1 0.175465793207850 0.037946999431461 0.526555923432041 + 6 -1.400938568068236 0.465020812130575 -1.780643235768985 + Velocity (bohr/fs) + 1 0.021653976693024 0.015714500707766 0.009530722055115 + 1 0.002919197435811 0.026437019789780 0.016877933439647 + 1 0.006560441059547 -0.018799378015216 -0.020211750700413 + 1 0.017121214217834 0.060696512830742 -0.010107213432474 + 6 0.015207008995594 0.012531804313470 0.019608960156512 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6120000000E+03, Etot,Ep,Ek (eV) = -0.2193406704E+03 -0.2195984604E+03 0.2577900305E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6120000000E+03 0.39887E+03 0.30000E+03 0.43461E+03 0.10000E+03 0.26662E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.079775353915925 0.969883282071348 0.884425676131839 1 1 1 + 1 0.929284025315927 0.986916804422691 0.000493369770989 1 1 1 + 1 0.983893149905599 0.831472493825376 0.943593031909004 1 1 1 + 1 0.903604790437989 0.948589448752658 0.825504188665295 1 1 1 + 6 0.972903577763495 0.937629073693594 0.909180397425622 1 1 1 + Force (eV/Angstrom) + 1 1.442899341724360 -0.053318882053851 -0.298440497152341 + 1 -0.585212991081406 -0.114799077766834 0.826230934692712 + 1 0.284838351644092 -0.433533538023740 0.626981163428418 + 1 -0.146998836100689 0.124071710800136 0.088220995716007 + 6 -0.995050611527221 0.485219559183471 -1.247474040545440 + Velocity (bohr/fs) + 1 -0.005234717294866 0.016766552028739 0.014509413711250 + 1 0.013173610148879 0.029551060799821 0.001664483890356 + 1 0.001748540603123 -0.013050040701848 -0.031758431755606 + 1 0.016863753675889 0.059231184984689 -0.015667372116928 + 6 0.017025603474406 0.011810556526739 0.021907350068619 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6130000000E+03, Etot,Ep,Ek (eV) = -0.2193423386E+03 -0.2196427786E+03 0.3004399144E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6130000000E+03 0.46486E+03 0.30000E+03 0.43492E+03 0.10000E+03 0.26708E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.078807776049226 0.970796048098444 0.885336314226843 1 1 1 + 1 0.930261224436470 0.988535521809860 0.000186018096626 1 1 1 + 1 0.983849355660042 0.830989403641113 0.941612376224119 1 1 1 + 1 0.904567535181558 0.951664447621161 0.824632884656786 1 1 1 + 6 0.973844500509788 0.938234572389496 0.910389789765722 1 1 1 + Force (eV/Angstrom) + 1 1.024364673034520 -0.116408457867337 -0.262463013022384 + 1 -0.512649758605507 -0.069470767156829 0.614635455337777 + 1 0.291990720265482 -0.524492441240817 0.524133783624758 + 1 -0.436932297164019 0.217544396967827 -0.344500632438879 + 6 -0.371342434792517 0.499785825292908 -0.538885711355292 + Velocity (bohr/fs) + 1 -0.027549119497068 0.018301598179072 0.019582331099821 + 1 0.023102888415326 0.031217632114754 -0.011366984146484 + 1 -0.003468410576612 -0.004385472624176 -0.042169332962716 + 1 0.022144937241212 0.056141544321231 -0.013349530631031 + 6 0.018062717861685 0.011062921533616 0.023263225967243 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6140000000E+03, Etot,Ep,Ek (eV) = -0.2193438369E+03 -0.2196801207E+03 0.3362837934E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6140000000E+03 0.52032E+03 0.30000E+03 0.43577E+03 0.10000E+03 0.26760E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.076859680673551 0.971820239806389 0.886498180801803 1 1 1 + 1 0.931729129725936 0.990220736319932 0.999290339978116 1 1 1 + 1 0.983526069138721 0.831008355391230 0.939130021910399 1 1 1 + 1 0.905948509661943 0.954531213917981 0.824091335188678 1 1 1 + 6 0.974815253494528 0.938799922885398 0.911642471231328 1 1 1 + Force (eV/Angstrom) + 1 0.306838154962233 -0.250847260867550 -0.143147003829375 + 1 -0.339533035838131 -0.094274351478569 0.247974712257200 + 1 0.269338400257898 -0.467474154343472 0.355290846483410 + 1 -0.598571773786503 0.291639243761327 -0.645217113577434 + 6 0.354943477891515 0.526279647628008 0.179534844518256 + Velocity (bohr/fs) + 1 -0.039588769546247 0.021623128331454 0.023250744775508 + 1 0.030810190719117 0.032698573924800 -0.019168593584420 + 1 -0.008545177265641 0.004586060804191 -0.050123015578508 + 1 0.031510231827842 0.051536391209912 -0.004398336223316 + 6 0.018075164934791 0.010284121270308 0.023535979078130 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6150000000E+03, Etot,Ep,Ek (eV) = -0.2193438251E+03 -0.2196880977E+03 0.3442725284E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6150000000E+03 0.53268E+03 0.30000E+03 0.43674E+03 0.10000E+03 0.26813E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.074617881120758 0.973084541445723 0.887797067080104 1 1 1 + 1 0.933522034593461 0.991996189838343 0.998157301519532 1 1 1 + 1 0.982944973046019 0.831474771413978 0.936307584709279 1 1 1 + 1 0.907902434498803 0.957118824370852 0.824167384797937 1 1 1 + 6 0.975757493582306 0.939322996911099 0.912880730517513 1 1 1 + Force (eV/Angstrom) + 1 -0.575636387219625 -0.424575587829691 0.030903756430175 + 1 -0.102785081674993 -0.162394862982974 -0.200140547529619 + 1 0.220550520111936 -0.288388294717633 0.146782735848757 + 1 -0.602197877230448 0.325201380031810 -0.760916540177587 + 6 1.051842977352807 0.553488637856083 0.782418462560538 + Velocity (bohr/fs) + 1 -0.037157707515612 0.027731780268268 0.024265893925322 + 1 0.034810599397097 0.035019938825417 -0.019601214813584 + 1 -0.012975825278235 0.011422223694339 -0.054663863977480 + 1 0.042370219565153 0.045957567990492 0.008319002380193 + 6 0.017007391297847 0.009464559705047 0.022805840984008 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6160000000E+03, Etot,Ep,Ek (eV) = -0.2193416586E+03 -0.2196690006E+03 0.3273419933E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6160000000E+03 0.50649E+03 0.30000E+03 0.43744E+03 0.10000E+03 0.26864E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.072927078269950 0.974755245032244 0.889066372414166 1 1 1 + 1 0.935413324904077 0.993927087029026 0.997215836741956 1 1 1 + 1 0.982152766933345 0.832217231486074 0.933344647697589 1 1 1 + 1 0.910432780582935 0.959395153445658 0.824971780483700 1 1 1 + 6 0.976615238272081 0.939801608746385 0.914056137495109 1 1 1 + Force (eV/Angstrom) + 1 -1.319591962475743 -0.547009209160066 0.180264627308117 + 1 0.130801335157942 -0.215945803681917 -0.609897187860671 + 1 0.150501676029112 -0.033341148368435 -0.074043452232286 + 1 -0.448929930419508 0.302623282257823 -0.673951583698101 + 6 1.478275965441297 0.494078978642175 1.180464119700214 + Velocity (bohr/fs) + 1 -0.020016904015403 0.036518976856832 0.022356047140001 + 1 0.034557215103937 0.038441723342562 -0.012275080391676 + 1 -0.016331691490027 0.014332005602707 -0.055321731810354 + 1 0.051876818180264 0.040279403050303 0.021296220963917 + 6 0.015086990162781 0.008669438967537 0.021315981406571 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6170000000E+03, Etot,Ep,Ek (eV) = -0.2193407589E+03 -0.2196509007E+03 0.3101417460E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6170000000E+03 0.47987E+03 0.30000E+03 0.43786E+03 0.10000E+03 0.26912E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.072499383234134 0.976949543507647 0.890163129213534 1 1 1 + 1 0.937179412732906 0.996064686624695 0.996858162959048 1 1 1 + 1 0.981216501256376 0.832991605563607 0.930452584763511 1 1 1 + 1 0.913392840487416 0.961381812801575 0.826421279759437 1 1 1 + 6 0.977354231856655 0.940240530817282 0.915136716834197 1 1 1 + Force (eV/Angstrom) + 1 -1.575965537146249 -0.488991065127214 0.208994697278212 + 1 0.288373256727640 -0.179179884956528 -0.851103652629561 + 1 0.067782932171662 0.231225229515778 -0.278631607395862 + 1 -0.155856348152319 0.216507939328642 -0.386490282315111 + 6 1.371953499224980 0.221416321471388 1.313803040463717 + Velocity (bohr/fs) + 1 0.006171065435643 0.045888759200250 0.018835512216369 + 1 0.030766120847171 0.042015314771756 0.000938487421674 + 1 -0.018305898754757 0.012542304561505 -0.052132071895504 + 1 0.057346619622549 0.035584282137054 0.030887057683751 + 6 0.012923619972326 0.008126366480614 0.019422792353471 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6180000000E+03, Etot,Ep,Ek (eV) = -0.2193423172E+03 -0.2196452401E+03 0.3029228914E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6180000000E+03 0.46870E+03 0.30000E+03 0.43817E+03 0.10000E+03 0.26959E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.073580195708769 0.979611902151183 0.891059837177406 1 1 1 + 1 0.938669470906686 0.998373796444293 0.997315161973166 1 1 1 + 1 0.980215354044975 0.833544651834720 0.927827226819167 1 1 1 + 1 0.916502085425578 0.963161231678654 0.828240725889878 1 1 1 + 6 0.977983015305824 0.940661666335804 0.916111757311315 1 1 1 + Force (eV/Angstrom) + 1 -1.222889239860656 -0.194002316756944 0.081801773986879 + 1 0.315810656342412 0.007461371166156 -0.829751119592048 + 1 -0.018562433370207 0.390630413466896 -0.442473253885444 + 1 0.216197773870678 0.073117778963527 0.040401285973640 + 6 0.708367878310487 -0.272832120391282 1.161748752511111 + Velocity (bohr/fs) + 1 0.031484437181062 0.052065880470466 0.016205493953235 + 1 0.025301767312365 0.043568369475007 0.016140455758455 + 1 -0.018751058251381 0.006918124560411 -0.045610263200391 + 1 0.056800880360403 0.032964852385145 0.034017151997097 + 6 0.011344622452822 0.008165391902280 0.017543808566292 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6190000000E+03, Etot,Ep,Ek (eV) = -0.2193432697E+03 -0.2196305248E+03 0.2872551607E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6190000000E+03 0.44446E+03 0.30000E+03 0.43823E+03 0.10000E+03 0.27003E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.075831552563531 0.982459958987335 0.891878244831075 1 1 1 + 1 0.939857236463181 0.000675764271140 0.998566395230488 1 1 1 + 1 0.979231974715861 0.833723788335196 0.925625402391850 1 1 1 + 1 0.919404386773960 0.964870662528639 0.830021500081189 1 1 1 + 6 0.978554894989793 0.941104718679457 0.916993473570525 1 1 1 + Force (eV/Angstrom) + 1 -0.532518449452997 0.231697080375034 -0.121057512359655 + 1 0.238823780640108 0.308212602607057 -0.591763270182841 + 1 -0.098143288762851 0.381490535413505 -0.554884285722121 + 1 0.579610903180815 -0.096878302988574 0.493008751651175 + 6 -0.185631767676803 -0.826732923283319 0.782638589563554 + Velocity (bohr/fs) + 1 0.047360676194751 0.051724961901857 0.016560530272637 + 1 0.020285548606955 0.040713354375931 0.028996900646359 + 1 -0.017695549636414 -0.000065083275880 -0.036589973055083 + 1 0.049603436232209 0.033179747056513 0.029192890772091 + 6 0.010947857303476 0.008999979526694 0.016067987174826 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6200000000E+03, Etot,Ep,Ek (eV) = -0.2193419259E+03 -0.2195943273E+03 0.2524013445E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6200000000E+03 0.39053E+03 0.30000E+03 0.43775E+03 0.10000E+03 0.27042E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.078592633813606 0.985086236363431 0.892812528220784 1 1 1 + 1 0.940816400912433 0.002682712305428 0.000384061773589 1 1 1 + 1 0.978342537725401 0.833537763717442 0.923954710843211 1 1 1 + 1 0.921751887030580 0.966672824878274 0.831330368391912 1 1 1 + 6 0.979141686623958 0.941614183148209 0.917812319838166 1 1 1 + Force (eV/Angstrom) + 1 0.151151998261951 0.633183395348939 -0.301479346304250 + 1 0.120558666227152 0.629457485547478 -0.261532415113576 + 1 -0.166436065551439 0.197749935290293 -0.619267006600185 + 1 0.807733024115056 -0.234645400308201 0.789257724739104 + 6 -0.907855058613046 -1.230705010218053 0.396910513871751 + Velocity (bohr/fs) + 1 0.050809826479194 0.043902819367985 0.020382033505806 + 1 0.017035225813838 0.032232888825875 0.036714268145422 + 1 -0.015302643935503 -0.005303843602201 -0.025970726786185 + 1 0.037056035467120 0.036178110105897 0.017595830338585 + 6 0.011777831462741 0.010561608142644 0.015172690357435 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6210000000E+03, Etot,Ep,Ek (eV) = -0.2193402341E+03 -0.2195563230E+03 0.2160889103E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6210000000E+03 0.33435E+03 0.30000E+03 0.43672E+03 0.10000E+03 0.27076E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.081209033013709 0.987106433286075 0.894035386358752 1 1 1 + 1 0.941660167119041 0.004087146311283 0.002452066032285 1 1 1 + 1 0.977612412629128 0.833162453702548 0.922876779039893 1 1 1 + 1 0.923326228671355 0.968699588807268 0.831883762564788 1 1 1 + 6 0.979801406990032 0.942222511146880 0.918599281962867 1 1 1 + Force (eV/Angstrom) + 1 0.643417809953676 0.918122085829403 -0.409759853650532 + 1 0.017005310737870 0.881358587247807 0.046191519220245 + 1 -0.219113247980344 -0.100042001098305 -0.640295600423996 + 1 0.808252159495760 -0.273602095019489 0.769239776590667 + 6 -1.238864812390776 -1.432139839568783 0.236151646058906 + Velocity (bohr/fs) + 1 0.043623586914969 0.029872519311557 0.026814615294713 + 1 0.015791071198779 0.018568782633656 0.038661851919515 + 1 -0.011815663053252 -0.006187532631370 -0.014579004439543 + 1 0.022440759953763 0.040774796541221 0.003500484292208 + 6 0.013407226511020 0.012582750384435 0.014692185955079 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6220000000E+03, Etot,Ep,Ek (eV) = -0.2193398097E+03 -0.2195416895E+03 0.2018797716E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6220000000E+03 0.31236E+03 0.30000E+03 0.43548E+03 0.10000E+03 0.27107E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.083209555422222 0.988247807652426 0.895650464886153 1 1 1 + 1 0.942487655914525 0.004647947625351 0.004475855965210 1 1 1 + 1 0.977092021802054 0.832882903465682 0.922411735462479 1 1 1 + 1 0.924126914782109 0.970988243498138 0.831700843694660 1 1 1 + 6 0.980560646369542 0.942945884098407 0.919367273834637 1 1 1 + Force (eV/Angstrom) + 1 0.880812140370736 1.048908370205173 -0.434787772452105 + 1 -0.036571384144903 1.003289926090399 0.252509215285552 + 1 -0.253405604221083 -0.403333083585364 -0.623656018470830 + 1 0.586138244734605 -0.196372322971286 0.427652056191638 + 6 -1.170795936801009 -1.461141413270408 0.376340673585179 + Velocity (bohr/fs) + 1 0.029838163078393 0.012082323986949 0.034452863692549 + 1 0.015968030465768 0.001523665173649 0.035960346005278 + 1 -0.007542113221101 -0.001634913199073 -0.003147587039772 + 1 0.009829629519094 0.045025334029329 -0.007324431723862 + 6 0.015236197931930 0.014778797577332 0.014227294393671 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6230000000E+03, Etot,Ep,Ek (eV) = -0.2193405093E+03 -0.2195577576E+03 0.2172483624E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6230000000E+03 0.33614E+03 0.30000E+03 0.43448E+03 0.10000E+03 0.27141E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.084366968195577 0.988385171387240 0.897681720420435 1 1 1 + 1 0.943350150683395 0.004248404088600 0.006257945151046 1 1 1 + 1 0.976814189741748 0.832989421941273 0.922543652773883 1 1 1 + 1 0.924366551857522 0.973464864941493 0.831108578094913 1 1 1 + 6 0.981413936734599 0.943786631722686 0.920105033955391 1 1 1 + Force (eV/Angstrom) + 1 0.857325443852864 1.025513607485540 -0.385414275242747 + 1 -0.030855668503115 0.980424953017081 0.322942043880991 + 1 -0.267343673615459 -0.620884441748539 -0.573434877825194 + 1 0.262235851610125 -0.045929883509268 -0.060654456179792 + 6 -0.814409188351825 -1.345435228680202 0.691677877252729 + Velocity (bohr/fs) + 1 0.014118118160168 -0.006679140562601 0.041870926076571 + 1 0.016577853477451 -0.016417427227532 0.030755856024476 + 1 -0.002832358301222 0.007628303735204 0.007679129344350 + 1 0.002156773800969 0.047216760993588 -0.010643627401714 + 6 0.016743000679896 0.016909034570421 0.013416651066746 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6240000000E+03, Etot,Ep,Ek (eV) = -0.2193416318E+03 -0.2195955285E+03 0.2538967015E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6240000000E+03 0.39285E+03 0.30000E+03 0.43407E+03 0.10000E+03 0.27180E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.084703752699804 0.987540917857908 0.900081892860027 1 1 1 + 1 0.944242180366944 0.002910401956023 0.007730915585771 1 1 1 + 1 0.976792257908962 0.833690248364230 0.923224459511842 1 1 1 + 1 0.924355177890918 0.975985450274030 0.830574370682691 1 1 1 + 6 0.982332649249149 0.944735459248227 0.920787231032244 1 1 1 + Force (eV/Angstrom) + 1 0.567918481539496 0.851600581370680 -0.272208085072568 + 1 0.030604131725136 0.819928304515299 0.253626001565298 + 1 -0.259028459541329 -0.691678621078495 -0.492732333788749 + 1 -0.051111918863619 0.112948963691091 -0.512002817407489 + 6 -0.284594202133901 -1.097132722779217 1.016641031029109 + Velocity (bohr/fs) + 1 0.001227942647046 -0.023656116167578 0.047818587031157 + 1 0.016580128423626 -0.032700162457450 0.025541265617423 + 1 0.001928250785212 0.019499372224216 0.017321747172211 + 1 0.000247329038822 0.046610627762019 -0.005464406754712 + 6 0.017577162000470 0.018762983089252 0.012120009428667 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6250000000E+03, Etot,Ep,Ek (eV) = -0.2193428282E+03 -0.2196373054E+03 0.2944772051E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6250000000E+03 0.45564E+03 0.30000E+03 0.43428E+03 0.10000E+03 0.27225E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.084496928048542 0.985881515873471 0.902742621721101 1 1 1 + 1 0.945104915905748 0.000787567937062 0.008961116290328 1 1 1 + 1 0.977018267016146 0.835053146621958 0.924376907544387 1 1 1 + 1 0.924392728035698 0.978397921338830 0.830530250190028 1 1 1 + 6 0.983274223446380 0.945772420333690 0.921387760511942 1 1 1 + Force (eV/Angstrom) + 1 0.028833065801482 0.547958820807112 -0.114662118946024 + 1 0.130880864712637 0.554198576229600 0.066980804646426 + 1 -0.227019685285593 -0.590316980536929 -0.386225204571876 + 1 -0.281681616643690 0.232830971965691 -0.808732274329818 + 6 0.349806645758041 -0.744785820917567 1.235628311353529 + Velocity (bohr/fs) + 1 -0.004169191166967 -0.036313995996917 0.051317514296695 + 1 0.015119627586027 -0.045128025754762 0.022641637049189 + 1 0.006324162097671 0.031093982815047 0.025271205321932 + 1 0.003257176690788 0.043483328651935 0.006480571108741 + 6 0.017527664702680 0.020161029008037 0.010410500627152 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6260000000E+03, Etot,Ep,Ek (eV) = -0.2193428703E+03 -0.2196650809E+03 0.3222106556E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6260000000E+03 0.49855E+03 0.30000E+03 0.43493E+03 0.10000E+03 0.27275E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.084262504509307 0.983697610035922 0.905513104674836 1 1 1 + 1 0.945842372837413 0.998134257397633 0.010127203253509 1 1 1 + 1 0.977461578400696 0.836981093783167 0.925899048700348 1 1 1 + 1 0.924699902626096 0.980587527587365 0.831260244791265 1 1 1 + 6 0.984187697392533 0.946869210667169 0.921889030968955 1 1 1 + Force (eV/Angstrom) + 1 -0.655941846673858 0.175411822964868 0.049224268656425 + 1 0.236834248038067 0.239246963531778 -0.177091720139132 + 1 -0.172030827767708 -0.326134854336390 -0.260412676135319 + 1 -0.399284732156080 0.288363331600104 -0.903451694156081 + 6 0.988661895025165 -0.372013953704200 1.284304839910723 + Velocity (bohr/fs) + 1 0.001502499206342 -0.042856296857237 0.051909346586176 + 1 0.011793942587314 -0.052304097222537 0.023637500986108 + 1 0.009933250380887 0.039382546470976 0.031119520566253 + 1 0.009415965090565 0.038769548835226 0.021965886619530 + 6 0.016511745466040 0.021008698071554 0.008497830672341 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6270000000E+03, Etot,Ep,Ek (eV) = -0.2193417225E+03 -0.2196769788E+03 0.3352563468E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6270000000E+03 0.51873E+03 0.30000E+03 0.43576E+03 0.10000E+03 0.27327E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.084655945716351 0.981345800747359 0.908236470367936 1 1 1 + 1 0.946353133033980 0.995251940682095 0.011462801658135 1 1 1 + 1 0.978069556962035 0.839221215840077 0.927670455762515 1 1 1 + 1 0.925389270864177 0.982501113681142 0.832855019512271 1 1 1 + 6 0.985021751328182 0.947995885182753 0.922287132178330 1 1 1 + Force (eV/Angstrom) + 1 -1.227406633511322 -0.153711365295980 0.165102107787218 + 1 0.302614132449054 -0.055805493833536 -0.383330011716268 + 1 -0.098658663141308 0.051282778182431 -0.122262144918889 + 1 -0.388825483882627 0.265080819590722 -0.778818109903568 + 6 1.408016041004308 -0.098751861429823 1.113213918909393 + Velocity (bohr/fs) + 1 0.018535858920732 -0.043052559899011 0.049970938317788 + 1 0.006915069447873 -0.053963176555321 0.028706061080476 + 1 0.012381417312323 0.041868360610331 0.034580503995096 + 1 0.016543782881913 0.033764095299547 0.037180652771776 + 6 0.014692628209973 0.021366016927377 0.006678075218197 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6280000000E+03, Etot,Ep,Ek (eV) = -0.2193418867E+03 -0.2196873162E+03 0.3454294298E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6280000000E+03 0.53447E+03 0.30000E+03 0.43675E+03 0.10000E+03 0.27381E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.086224255333516 0.979141123324009 0.910801801025550 1 1 1 + 1 0.946574232269816 0.992423040747945 0.013165321919887 1 1 1 + 1 0.978771971176192 0.841412250239787 0.929558891629885 1 1 1 + 1 0.926450821201972 0.984160965541647 0.835195275616196 1 1 1 + 6 0.985742698195246 0.949130492515320 0.922595808012277 1 1 1 + Force (eV/Angstrom) + 1 -1.337440070962993 -0.326614179388140 0.192690701343447 + 1 0.280825513522567 -0.269315134127181 -0.442044466743342 + 1 -0.018677623142502 0.430929241056780 0.022183013681204 + 1 -0.247313092563345 0.157565819611241 -0.442982644444726 + 6 1.315855225141228 0.014060940027475 0.665379318107176 + Velocity (bohr/fs) + 1 0.041732817417380 -0.038708404864139 0.046734992508893 + 1 0.001638330986548 -0.051022724129821 0.036170903906217 + 1 0.013442628868681 0.037507143942932 0.035485638578637 + 1 0.022297140433533 0.029941599190437 0.048230849783686 + 6 0.012625165932684 0.021430298704348 0.005328094229787 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6290000000E+03, Etot,Ep,Ek (eV) = -0.2193435946E+03 -0.2196950381E+03 0.3514434457E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6290000000E+03 0.54378E+03 0.30000E+03 0.43782E+03 0.10000E+03 0.27435E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.089072756899217 0.977249079604261 0.913182688963244 1 1 1 + 1 0.946526526518303 0.989851928114934 0.015290965265436 1 1 1 + 1 0.979492263531795 0.843190801002460 0.931426094010892 1 1 1 + 1 0.927749098580283 0.985669996069661 0.837959552823626 1 1 1 + 6 0.986357941346683 0.950263970321191 0.922851033386871 1 1 1 + Force (eV/Angstrom) + 1 -0.881773618314086 -0.339480507969625 0.154120486395712 + 1 0.165573024497205 -0.387231478474545 -0.314882410809388 + 1 0.053201623790812 0.685908242352645 0.170214860998086 + 1 0.016302536719543 -0.031071525698801 0.072204265926319 + 6 0.639494864919805 0.075795009758129 -0.085967327808439 + Velocity (bohr/fs) + 1 0.061803805580356 -0.032684118582030 0.043598366560011 + 1 -0.002398981785925 -0.045084792440933 0.043016693688880 + 1 0.013130387279825 0.027406254597399 0.033745555825935 + 1 0.024386443574671 0.028797560881703 0.051584239537133 + 6 0.011141023638465 0.021362096587427 0.004888311172548 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6300000000E+03, Etot,Ep,Ek (eV) = -0.2193440056E+03 -0.2196775520E+03 0.3335463913E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6300000000E+03 0.51609E+03 0.30000E+03 0.43860E+03 0.10000E+03 0.27487E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.092765288422677 0.975681985183120 0.915416053426749 1 1 1 + 1 0.946320334971831 0.987651471806440 0.017718012715592 1 1 1 + 1 0.980161631519342 0.844312803312340 0.933130367450781 1 1 1 + 1 0.929031771239773 0.987208768129943 0.840654716414755 1 1 1 + 6 0.986921813357849 0.951391359452560 0.923113164586512 1 1 1 + Force (eV/Angstrom) + 1 -0.095362540471648 -0.283592372093710 0.107085461223164 + 1 -0.011519485697604 -0.433959658723472 -0.041687854348653 + 1 0.105590866478105 0.710468213482813 0.322675962378985 + 1 0.323974762358963 -0.255762322263900 0.636166340095317 + 6 -0.328916659232142 0.263010291744945 -1.027133293750307 + Velocity (bohr/fs) + 1 0.070641209734524 -0.027048929658653 0.041235970587019 + 1 -0.003792271115678 -0.037657784544451 0.046241582578957 + 1 0.011694237977054 0.014777161936538 0.029287758035015 + 1 0.021308911350111 0.031391740430530 0.045177601854084 + 6 0.010905289764993 0.021104937892407 0.005733172519155 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6310000000E+03, Etot,Ep,Ek (eV) = -0.2193420146E+03 -0.2196303653E+03 0.2883507440E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6310000000E+03 0.44616E+03 0.30000E+03 0.43868E+03 0.10000E+03 0.27531E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.096549100564352 0.974386344174586 0.917546916142145 1 1 1 + 1 0.946125169828083 0.985866399837886 0.020184963602656 1 1 1 + 1 0.980729928378516 0.844754748469500 0.934525776831642 1 1 1 + 1 0.930004336634417 0.988992354797482 0.842740944290406 1 1 1 + 6 0.987512107510561 0.952497620754245 0.923457806235266 1 1 1 + Force (eV/Angstrom) + 1 0.674133440003704 -0.243985895468386 0.089088358497424 + 1 -0.195414035438443 -0.449081154395755 0.275989286607987 + 1 0.136820245707481 0.508090021919108 0.473406759045678 + 1 0.520761378111724 -0.417461930006312 1.016772456858356 + 6 -1.140819078971304 0.599568468478020 -1.855898682267593 + Velocity (bohr/fs) + 1 0.065406696298657 -0.022277412064630 0.039461737473496 + 1 -0.001920725228361 -0.029671396485843 0.044122516129354 + 1 0.009501826049009 0.003756290878998 0.022087835397700 + 1 0.013668957992691 0.037480507845598 0.030228110875327 + 6 0.012020842924236 0.020450226684093 0.007921440345435 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6320000000E+03, Etot,Ep,Ek (eV) = -0.2193403409E+03 -0.2195819862E+03 0.2416452628E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6320000000E+03 0.37389E+03 0.30000E+03 0.43803E+03 0.10000E+03 0.27569E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.099687635043969 0.973324245427658 0.919592503859632 1 1 1 + 1 0.946117054168070 0.984511186440627 0.022387738718207 1 1 1 + 1 0.981167261480320 0.844710352018303 0.935468043275879 1 1 1 + 1 0.930478431452440 0.991175534249189 0.843853921894121 1 1 1 + 6 0.988194044583559 0.953555718235411 0.923951533727809 1 1 1 + Force (eV/Angstrom) + 1 1.204598642403373 -0.248836841981337 0.102782573418732 + 1 -0.335935668749062 -0.460846139563594 0.535786391481849 + 1 0.152550273408114 0.179026055867511 0.604392722103260 + 1 0.457721547627766 -0.410717343053087 1.003481136237832 + 6 -1.481346088812637 0.941488589732212 -2.247009188286960 + Velocity (bohr/fs) + 1 0.048415088158532 -0.017820230055708 0.037726420490767 + 1 0.002884901951518 -0.021441842011449 0.036780663425102 + 1 0.006884704366700 -0.002458116832383 0.012340013125006 + 1 0.004819373423578 0.044970717763965 0.011956555436945 + 6 0.014011108630473 0.019280539491237 0.011035613674767 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6330000000E+03, Etot,Ep,Ek (eV) = -0.2193404803E+03 -0.2195577413E+03 0.2172610287E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6330000000E+03 0.33616E+03 0.30000E+03 0.43701E+03 0.10000E+03 0.27602E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.101673132825566 0.972500332247711 0.921539708534919 1 1 1 + 1 0.946430494701635 0.983597093008437 0.024077661378233 1 1 1 + 1 0.981458574109128 0.844494592587727 0.935831787576666 1 1 1 + 1 0.930514397151510 0.993751850595114 0.844006371621475 1 1 1 + 6 0.988994979387254 0.954538185175882 0.924625765287755 1 1 1 + Force (eV/Angstrom) + 1 1.417359664426004 -0.293029594217523 0.135669298485569 + 1 -0.404453178782855 -0.480250194356355 0.669347360098381 + 1 0.158820307885813 -0.150724139096180 0.693334798026510 + 1 0.137294201811792 -0.223402737459038 0.605758112359090 + 6 -1.308789235401552 1.152567872182558 -2.106375795999925 + Velocity (bohr/fs) + 1 0.024701601532856 -0.012919487563260 0.035569816680347 + 1 0.009581118664048 -0.012930388846936 0.025881205937234 + 1 0.004068609962792 -0.002714084718329 0.000603120088906 + 1 -0.000562061506051 0.050705819656748 -0.002597708564783 + 6 0.016128866397897 0.017691116820888 0.014339903178237 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6340000000E+03, Etot,Ep,Ek (eV) = -0.2193411701E+03 -0.2195580243E+03 0.2168542363E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6340000000E+03 0.33553E+03 0.30000E+03 0.43600E+03 0.10000E+03 0.27636E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.102301939963617 0.971956905749256 0.923357051134622 1 1 1 + 1 0.947131076098017 0.983142693020047 0.025126887591535 1 1 1 + 1 0.981597864614603 0.844423105662149 0.935531874757149 1 1 1 + 1 0.930418945424441 0.996542007091328 0.843578992259632 1 1 1 + 6 0.989901050289900 0.955428065405994 0.925469203720837 1 1 1 + Force (eV/Angstrom) + 1 1.299254175000157 -0.362693238357071 0.175353191112400 + 1 -0.390900609820747 -0.506537953537184 0.651985404345255 + 1 0.159525602694875 -0.396380454591773 0.726414724704175 + 1 -0.288605309683690 0.052869363479996 0.037248163137897 + 6 -0.780746755159053 1.214757209407938 -1.595888555348146 + Velocity (bohr/fs) + 1 0.000132032375114 -0.006989006296679 0.032756870483546 + 1 0.016774448695119 -0.004005690278504 0.013930822608831 + 1 0.001189429362082 0.002234032660759 -0.012237363007790 + 1 0.000806424759917 0.052248155731487 -0.008413178885004 + 6 0.017714857957489 0.015894278855343 0.017149981606721 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6350000000E+03, Etot,Ep,Ek (eV) = -0.2193416999E+03 -0.2195722220E+03 0.2305220474E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6350000000E+03 0.35668E+03 0.30000E+03 0.43520E+03 0.10000E+03 0.27671E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.101687106530363 0.971760647676224 0.925006546405471 1 1 1 + 1 0.948205825895837 0.983173149006759 0.025552036148329 1 1 1 + 1 0.981584457891552 0.844731032422121 0.934536640852182 1 1 1 + 1 0.930599745472523 0.999281557257642 0.843115959114428 1 1 1 + 6 0.990869839211526 0.956220363205938 0.926440841173692 1 1 1 + Force (eV/Angstrom) + 1 0.859533588986404 -0.447852733138293 0.214319871120398 + 1 -0.297992747636357 -0.534601126004000 0.484234879674581 + 1 0.156268364926086 -0.517395977891204 0.699270234809160 + 1 -0.651503048285122 0.302692763312533 -0.469957053101799 + 6 -0.059653192004753 1.196895006466441 -0.926781653503478 + Velocity (bohr/fs) + 1 -0.019392452295610 0.000341724708649 0.029232593638420 + 1 0.023004930459847 0.005410568391156 0.003654631550130 + 1 -0.001666670984038 0.010498399471666 -0.025131527316882 + 1 0.009308942483144 0.049032384635383 -0.004499677877668 + 6 0.018352735088539 0.014063795879062 0.019064729032440 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6360000000E+03, Etot,Ep,Ek (eV) = -0.2193421364E+03 -0.2195903746E+03 0.2482382196E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6360000000E+03 0.38409E+03 0.30000E+03 0.43469E+03 0.10000E+03 0.27710E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.100249531200849 0.971993072334884 0.926450895607068 1 1 1 + 1 0.949565813084497 0.983715322917921 0.025513677137480 1 1 1 + 1 0.981421471754115 0.845534208411932 0.932872068452064 1 1 1 + 1 0.931404161467944 0.001731371198098 0.843102766861988 1 1 1 + 6 0.991843420122364 0.956916513460937 0.927486927747150 1 1 1 + Force (eV/Angstrom) + 1 0.136180871087825 -0.537595111764667 0.245796291131914 + 1 -0.140307169971673 -0.556964537375445 0.193767347576977 + 1 0.149367367825301 -0.498051690506330 0.616419248982608 + 1 -0.857807023013861 0.452649608738218 -0.783816801564588 + 6 0.718974637525373 1.139850170178505 -0.266931799932035 + Velocity (bohr/fs) + 1 -0.028397882118984 0.009254301323441 0.025071216078980 + 1 0.026968997778218 0.015282894618531 -0.002477348773978 + 1 -0.004430898333516 0.019682300161810 -0.037030871748170 + 1 0.022959428113111 0.042200925420041 0.006839689898247 + 6 0.017852299464373 0.012290168555188 0.019970776820213 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6370000000E+03, Etot,Ep,Ek (eV) = -0.2193416837E+03 -0.2196071246E+03 0.2654408310E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6370000000E+03 0.41071E+03 0.30000E+03 0.43445E+03 0.10000E+03 0.27751E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.098681604120631 0.972740080748432 0.927659969644027 1 1 1 + 1 0.951060101699606 0.984790620915799 0.025289844845515 1 1 1 + 1 0.981115511807373 0.846814117361960 0.930617462168107 1 1 1 + 1 0.933029666698018 0.003747910857936 0.843839840718869 1 1 1 + 6 0.992759245218446 0.957521098628877 0.928554457168219 1 1 1 + Force (eV/Angstrom) + 1 -0.694763107062408 -0.609227964835876 0.262087789910604 + 1 0.044882288766221 -0.557460555974008 -0.147767892454580 + 1 0.137599078972424 -0.358501430741034 0.489309231589075 + 1 -0.882363072370330 0.472979287310532 -0.866854616290113 + 6 1.401057900530732 1.055997826717298 0.265869145897047 + Velocity (bohr/fs) + 1 -0.023345958773131 0.019626386042771 0.020477816431157 + 1 0.027832038444550 0.025361965852283 -0.002893376542609 + 1 -0.007026277131276 0.027429128527454 -0.047031289171807 + 1 0.038697855446533 0.033829362687858 0.021768674271770 + 6 0.016243160532760 0.010623484466015 0.019971583391786 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6380000000E+03, Etot,Ep,Ek (eV) = -0.2193410029E+03 -0.2196299767E+03 0.2889737692E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6380000000E+03 0.44712E+03 0.30000E+03 0.43458E+03 0.10000E+03 0.27796E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.097778701332052 0.974070239579213 0.928618174362998 1 1 1 + 1 0.952511429178767 0.986399517787285 0.025207455351833 1 1 1 + 1 0.980677842607371 0.848437182356986 0.927894491168433 1 1 1 + 1 0.935499766108766 0.005311716755278 0.845406664128212 1 1 1 + 6 0.993562522199002 0.958040854636401 0.929600629105535 1 1 1 + Force (eV/Angstrom) + 1 -1.300215970663559 -0.619374996735606 0.258781991907472 + 1 0.203604289652724 -0.512667247559395 -0.431736776836607 + 1 0.118466349820680 -0.130347431212980 0.331925213109149 + 1 -0.724157703199496 0.352911890027230 -0.708932663601631 + 6 1.706044126990840 0.915003180181723 0.548407211073128 + Velocity (bohr/fs) + 1 -0.005302990830073 0.030738103502810 0.015766971650487 + 1 0.025584678851284 0.035040404022240 0.002347773245685 + 1 -0.009342181280159 0.031850370055105 -0.054458688749508 + 1 0.053227533064257 0.026359846739777 0.036020392344210 + 6 0.013884819919006 0.009127462873177 0.019353534487549 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6390000000E+03, Etot,Ep,Ek (eV) = -0.2193421757E+03 -0.2196674962E+03 0.3253205688E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6390000000E+03 0.50336E+03 0.30000E+03 0.43527E+03 0.10000E+03 0.27846E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.098120359741498 0.975993261523013 0.929328674059771 1 1 1 + 1 0.953767867497688 0.988499137568047 0.025538322465003 1 1 1 + 1 0.980126777921092 0.850185015358873 0.924853802766265 1 1 1 + 1 0.938663026193576 0.006537716892225 0.847652074868458 1 1 1 + 6 0.994228751273525 0.958487107697622 0.930602747047564 1 1 1 + Force (eV/Angstrom) + 1 -1.357767175626408 -0.516139309923791 0.227777665806559 + 1 0.282910188090998 -0.397567712845691 -0.549449640875712 + 1 0.089214884534683 0.129229009612541 0.160453757593981 + 1 -0.403792380966467 0.091440025319093 -0.324755770412458 + 6 1.390557480247266 0.699618316088254 0.482625521187039 + Velocity (bohr/fs) + 1 0.018736311254422 0.041007909568793 0.011366434118772 + 1 0.021184549935761 0.043272741090136 0.011221808707314 + 1 -0.011220489627192 0.031860485271504 -0.058911857248077 + 1 0.063428926871943 0.022341044009691 0.045369265967128 + 6 0.011534449293812 0.007901939083883 0.018570963994188 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6400000000E+03, Etot,Ep,Ek (eV) = -0.2193443707E+03 -0.2197014820E+03 0.3571112444E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6400000000E+03 0.55255E+03 0.30000E+03 0.43644E+03 0.10000E+03 0.27901E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.099761667117624 0.978410329819418 0.929821145943445 1 1 1 + 1 0.954753505387628 0.990979307472910 0.026395120437915 1 1 1 + 1 0.979490317126717 0.851809150902299 0.921659528709648 1 1 1 + 1 0.942212794628343 0.007676191025779 0.850208340451138 1 1 1 + 6 0.994783275739785 0.958877159853060 0.931566095290715 1 1 1 + Force (eV/Angstrom) + 1 -0.856410516352858 -0.286365929912524 0.168503550604884 + 1 0.262947040140606 -0.202517199924135 -0.454220157839211 + 1 0.047518231022506 0.338696580897192 -0.011121379666105 + 1 0.021035320120230 -0.280484510102543 0.221344218712490 + 6 0.525519918519970 0.438158635454791 0.072179628676896 + Velocity (bohr/fs) + 1 0.038761752905748 0.048265918676843 0.007782391877939 + 1 0.016247713965684 0.048700022491283 0.020299188117363 + 1 -0.012457129774599 0.027628477766479 -0.060262447506339 + 1 0.066890654093013 0.024050798070194 0.046304539591347 + 6 0.010080115606478 0.007038348004333 0.018149857926201 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6410000000E+03, Etot,Ep,Ek (eV) = -0.2193442096E+03 -0.2197013598E+03 0.3571502080E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6410000000E+03 0.55261E+03 0.30000E+03 0.43760E+03 0.10000E+03 0.27957E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.102222726998166 0.981101506366180 0.930152326945032 1 1 1 + 1 0.955487451488913 0.993653325980347 0.027686696014365 1 1 1 + 1 0.978808372083676 0.853109087518778 0.918475899990355 1 1 1 + 1 0.945742428144143 0.009083143739659 0.852552736288920 1 1 1 + 6 0.995295584765499 0.959232014370553 0.932523645285853 1 1 1 + Force (eV/Angstrom) + 1 -0.105053210414625 0.017452249369109 0.088149378594729 + 1 0.169573994802851 0.051807743997327 -0.198767746689356 + 1 -0.008957999693530 0.419659008117701 -0.178628344341847 + 1 0.416939137986018 -0.653128676180593 0.745603119571825 + 6 -0.470901492834817 0.179666515026407 -0.461120879993869 + Velocity (bohr/fs) + 1 0.047457412621765 0.050698024843603 0.005461174264309 + 1 0.012335911954668 0.050063067303313 0.026204934177640 + 1 -0.012805875796807 0.020769766447245 -0.058546315128960 + 1 0.062929530291906 0.032494572232740 0.037559285056058 + 6 0.010038659339381 0.006569408738203 0.018445070616747 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6420000000E+03, Etot,Ep,Ek (eV) = -0.2193422284E+03 -0.2196699204E+03 0.3276920226E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6420000000E+03 0.50703E+03 0.30000E+03 0.43830E+03 0.10000E+03 0.28007E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.104784343364984 0.983775977694061 0.930399131736279 1 1 1 + 1 0.956059082083476 0.996277754335540 0.029168531232698 1 1 1 + 1 0.978135001599849 0.854007328317263 0.915463253562658 1 1 1 + 1 0.948872969290072 0.011115268444986 0.854183443991283 1 1 1 + 6 0.995845721689401 0.959572436131426 0.933518237494631 1 1 1 + Force (eV/Angstrom) + 1 0.559326408999262 0.314734893565959 -0.000858962723899 + 1 0.053577118953122 0.314345489056801 0.104871420010217 + 1 -0.076561061269776 0.335867220487154 -0.338112488956852 + 1 0.623214148238859 -0.850234871307467 0.986420216618142 + 6 -1.165081856690891 -0.108620083118431 -0.757978266522031 + Velocity (bohr/fs) + 1 0.043348879930387 0.047693661520703 0.004671703240338 + 1 0.010317691093652 0.046751508239860 0.027054150307853 + 1 -0.012032425241506 0.013936644398468 -0.053872813339304 + 1 0.053522187323370 0.046091276377131 0.021894538552988 + 6 0.011280397120257 0.006515483349095 0.019370386555508 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6430000000E+03, Etot,Ep,Ek (eV) = -0.2193415289E+03 -0.2196356346E+03 0.2941057891E+00, SCF = 11 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6430000000E+03 0.45506E+03 0.30000E+03 0.43846E+03 0.10000E+03 0.28053E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.106810574871612 0.986149186120213 0.930646758722992 1 1 1 + 1 0.956579428887611 0.998601292525344 0.030549983973756 1 1 1 + 1 0.977534915038297 0.854584078440554 0.912774246971587 1 1 1 + 1 0.951406972503490 0.013961234353553 0.854869954456995 1 1 1 + 6 0.996489450582168 0.959921583431521 0.934573718711261 1 1 1 + Force (eV/Angstrom) + 1 0.971578707953809 0.553442194369428 -0.084369939428313 + 1 -0.036268710967981 0.536609896902253 0.346790388202543 + 1 -0.146982107703252 0.121931113998954 -0.486763509762701 + 1 0.573151549362770 -0.737218803620393 0.793749941759050 + 6 -1.367386933811052 -0.468411716800901 -0.569833470304022 + Velocity (bohr/fs) + 1 0.029503084624837 0.039841703802744 0.005442529544495 + 1 0.010161150579564 0.039055306850453 0.022969235524698 + 1 -0.010010658558986 0.009796229711546 -0.046412478858573 + 1 0.042702029773344 0.060448507531887 0.005794343087579 + 6 0.013202581827680 0.006953459803400 0.020378217105853 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6440000000E+03, Etot,Ep,Ek (eV) = -0.2193418833E+03 -0.2196110525E+03 0.2691692093E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6440000000E+03 0.41648E+03 0.30000E+03 0.43824E+03 0.10000E+03 0.28094E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.107906815370571 0.987992642031396 0.930975144256948 1 1 1 + 1 0.957134491947655 0.000411190003737 0.031599490429934 1 1 1 + 1 0.977075519125206 0.855044116620031 0.910551168342126 1 1 1 + 1 0.953392357491153 0.017512862965964 0.854796690853833 1 1 1 + 6 0.997243022774444 0.960308358624080 0.935674975111932 1 1 1 + Force (eV/Angstrom) + 1 1.091038800260147 0.704152328774450 -0.153085574517359 + 1 -0.074293672447118 0.682047896884410 0.463441328049883 + 1 -0.207429075917612 -0.138844108911581 -0.612067306503126 + 1 0.354083469370422 -0.362577801925276 0.282791427083521 + 6 -1.168059933123973 -0.880172435469097 0.023834127613267 + Velocity (bohr/fs) + 1 0.010848381928948 0.028467781178796 0.007590122105169 + 1 0.011161097677727 0.028033535368060 0.015641346703200 + 1 -0.006805296810520 0.009949194035051 -0.036474445214968 + 1 0.034315940963954 0.070395275956328 -0.003942100579562 + 6 0.015127026943207 0.007977056952510 0.020792639423996 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6450000000E+03, Etot,Ep,Ek (eV) = -0.2193419346E+03 -0.2195922896E+03 0.2503550199E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6450000000E+03 0.38737E+03 0.30000E+03 0.43774E+03 0.10000E+03 0.28133E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.107958718169501 0.989162086327845 0.931450062651844 1 1 1 + 1 0.957760668595034 0.001568234135602 0.032205392817661 1 1 1 + 1 0.976814673441503 0.855637055790131 0.908913957935668 1 1 1 + 1 0.955038815287655 0.021411549508536 0.854452740499220 1 1 1 + 6 0.998090426166875 0.960765838781018 0.936774316897833 1 1 1 + Force (eV/Angstrom) + 1 0.920311979240560 0.755671010980978 -0.201129116288378 + 1 -0.052867992358311 0.734717100024925 0.431407732542882 + 1 -0.245563198192574 -0.356561654126892 -0.696732919424087 + 1 0.114336624011444 0.097520137127807 -0.282782150644894 + 6 -0.742653544581928 -1.226761733573382 0.754860191790617 + Velocity (bohr/fs) + 1 -0.007342654780141 0.015264862904705 0.010793706735466 + 1 0.012311171814988 0.015220044887136 0.007548162622014 + 1 -0.002708349042256 0.014429737415735 -0.024637408534268 + 1 0.030079461081464 0.072792507587677 -0.003942184477426 + 6 0.016577289327837 0.009576254010523 0.020201597860866 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6460000000E+03, Etot,Ep,Ek (eV) = -0.2193418560E+03 -0.2195776124E+03 0.2357564713E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6460000000E+03 0.36478E+03 0.30000E+03 0.43701E+03 0.10000E+03 0.28170E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.107129702255477 0.989608205546030 0.932117500981561 1 1 1 + 1 0.958437450259881 0.002022010183666 0.032398353558334 1 1 1 + 1 0.976788879806866 0.856571294259303 0.907943657316866 1 1 1 + 1 0.956575830553863 0.025216890190549 0.854379468016690 1 1 1 + 6 0.998997487519838 0.961321865701271 0.937813020153350 1 1 1 + Force (eV/Angstrom) + 1 0.476184717970652 0.704253745381080 -0.225310083037662 + 1 0.022069324929802 0.696386584775793 0.261176348256639 + 1 -0.251841556333067 -0.468190836803884 -0.724745407516826 + 1 -0.053041123476047 0.493666000138340 -0.712242041375041 + 6 -0.196363247890140 -1.423794014326984 1.408050564820433 + Velocity (bohr/fs) + 1 -0.019972834926737 0.002061027399651 0.014650503475347 + 1 0.012589720785905 0.002276872602099 0.001284301257621 + 1 0.001790273595361 0.021888954868674 -0.011781289805452 + 1 0.029525092986299 0.067445708394558 0.005057002431164 + 6 0.017290018236984 0.011588068625532 0.018559913668953 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6470000000E+03, Etot,Ep,Ek (eV) = -0.2193418204E+03 -0.2195680182E+03 0.2261978565E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6470000000E+03 0.34999E+03 0.30000E+03 0.43614E+03 0.10000E+03 0.28205E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.105844884354360 0.989380216073937 0.933000605164643 1 1 1 + 1 0.959093107260754 0.001809207954128 0.032341317409094 1 1 1 + 1 0.977004147839009 0.857953683006508 0.907667079920200 1 1 1 + 1 0.958163616557907 0.028549695876515 0.854987950587395 1 1 1 + 6 0.999920322891491 0.961992267147481 0.938738613566956 1 1 1 + Force (eV/Angstrom) + 1 -0.195885582138248 0.563140687494483 -0.230422209363203 + 1 0.131655108663730 0.584471128613118 -0.015446505140094 + 1 -0.220357275731686 -0.431558245396286 -0.685111833316956 + 1 -0.124472947148988 0.746145327346340 -0.930044782637606 + 6 0.409508052613122 -1.461457385189281 1.866678065401147 + Velocity (bohr/fs) + 1 -0.022507913303627 -0.009401527460649 0.018772232487051 + 1 0.011199407945855 -0.009307446712487 -0.000938125900391 + 1 0.006060929104895 0.030026455671660 0.000969725623566 + 1 0.031130563801251 0.056232620354183 0.019910154952816 + 6 0.017128237888242 0.013778021030087 0.016074341756841 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6480000000E+03, Etot,Ep,Ek (eV) = -0.2193412071E+03 -0.2195653858E+03 0.2241786638E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6480000000E+03 0.34686E+03 0.30000E+03 0.43524E+03 0.10000E+03 0.28239E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.104747567299474 0.988613190730498 0.934104268506670 1 1 1 + 1 0.959622744551470 0.001036952445711 0.032299066588889 1 1 1 + 1 0.977430340918425 0.859749157471030 0.908046288656985 1 1 1 + 1 0.959870547537649 0.031168294428087 0.856486668069078 1 1 1 + 6 0.000810262149717 0.962780068648722 0.939514255220198 1 1 1 + Force (eV/Angstrom) + 1 -0.941975242580330 0.377479248936354 -0.230382589866639 + 1 0.239532251126185 0.435478983651036 -0.326769381234844 + 1 -0.150976085610663 -0.242131681034215 -0.575270729500341 + 1 -0.108044976321863 0.828712088893897 -0.930957892507325 + 6 0.965212699016867 -1.402452022180720 2.067094231588024 + Velocity (bohr/fs) + 1 -0.012216884884692 -0.017908671996204 0.022939838209507 + 1 0.007842319288469 -0.018532068356178 0.002156939274180 + 1 0.009419338227924 0.036119434731873 0.012368863805419 + 1 0.033233499860186 0.041989312144405 0.036741414981799 + 6 0.016084802638153 0.015951774517964 0.013088545059122 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6490000000E+03, Etot,Ep,Ek (eV) = -0.2193405740E+03 -0.2195790976E+03 0.2385235336E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6490000000E+03 0.36906E+03 0.30000E+03 0.43458E+03 0.10000E+03 0.28276E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.104551904941089 0.987484843855186 0.935428453084028 1 1 1 + 1 0.959923102590005 0.999847858305994 0.032569598030833 1 1 1 + 1 0.978001047664971 0.861776399350986 0.908976144089742 1 1 1 + 1 0.961680898709270 0.032993653292221 0.858876494486623 1 1 1 + 6 0.001622665090338 0.963680530256411 0.940123845520178 1 1 1 + Force (eV/Angstrom) + 1 -1.461891423976330 0.228141755819673 -0.244846929149324 + 1 0.296014690657477 0.297618710137131 -0.568796756106418 + 1 -0.052545456226787 0.064081369998240 -0.407243951320655 + 1 -0.014050317450054 0.732967884422814 -0.724147551277744 + 6 1.239205885095314 -1.328647669628648 1.945176107018774 + Velocity (bohr/fs) + 1 0.009524139714679 -0.023386022859909 0.027237903824799 + 1 0.002998731498255 -0.025162342495808 0.010256608733048 + 1 0.011260025529408 0.037729755406481 0.021254912329719 + 1 0.034337752779990 0.027865183219710 0.051710501524118 + 6 0.014411613334880 0.018024723287059 0.010043167080194 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6500000000E+03, Etot,Ep,Ek (eV) = -0.2193417047E+03 -0.2196170947E+03 0.2753899812E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6500000000E+03 0.42610E+03 0.30000E+03 0.43450E+03 0.10000E+03 0.28319E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.105755558837123 0.986138120661363 0.936987004100771 1 1 1 + 1 0.959940116625429 0.998373884802541 0.033384579308947 1 1 1 + 1 0.978622050698770 0.863742302816083 0.910295811700920 1 1 1 + 1 0.963504698785007 0.034117418414290 0.861959471860854 1 1 1 + 6 0.002335521618878 0.964687723207151 0.940577178248556 1 1 1 + Force (eV/Angstrom) + 1 -1.458703419626844 0.175465066814806 -0.278895036414566 + 1 0.259741788817407 0.207066046105543 -0.646593707630074 + 1 0.053563001501709 0.403670261023103 -0.210319972987759 + 1 0.150312188399600 0.446030168940498 -0.319400015991141 + 6 1.003438527998001 -1.239654479840519 1.453880425848656 + Velocity (bohr/fs) + 1 0.035938551638167 -0.027036319268378 0.031974725178272 + 1 -0.002027635171587 -0.029726806845287 0.021248829864757 + 1 0.011250822657567 0.033499321223957 0.026840277215745 + 1 0.033105374657906 0.017202101927644 0.061148543012128 + 6 0.012709410010123 0.019974106092592 0.007463228282271 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6510000000E+03, Etot,Ep,Ek (eV) = -0.2193440176E+03 -0.2196615881E+03 0.3175704679E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6510000000E+03 0.49137E+03 0.30000E+03 0.43507E+03 0.10000E+03 0.28368E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.108355477443370 0.984623443051741 0.938812512260384 1 1 1 + 1 0.959708506925134 0.996701708560291 0.034818477334400 1 1 1 + 1 0.979191783455306 0.865321814823913 0.911816796695869 1 1 1 + 1 0.965184620673202 0.034814245355367 0.865348177572161 1 1 1 + 6 0.002967771118022 0.965794498605952 0.940913719585180 1 1 1 + Force (eV/Angstrom) + 1 -0.908172954405794 0.196017776252228 -0.306822482201812 + 1 0.124317292844513 0.166977305425252 -0.523749011362528 + 1 0.135244919677087 0.647030344401420 -0.027286829393635 + 1 0.368588823104401 -0.013608068926356 0.241496786746637 + 6 0.287540027568941 -1.002858317484204 0.614015809520511 + Velocity (bohr/fs) + 1 0.057345029038688 -0.030396080332386 0.037272065150443 + 1 -0.005501138115069 -0.033109725631923 0.031833630676426 + 1 0.009543208123029 0.023996586306538 0.028989238057634 + 1 0.028412335808166 0.013291194702833 0.061853114545540 + 6 0.011729536439152 0.021676209518855 0.005893661646318 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6520000000E+03, Etot,Ep,Ek (eV) = -0.2193441084E+03 -0.2196800387E+03 0.3359303301E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6520000000E+03 0.51977E+03 0.30000E+03 0.43591E+03 0.10000E+03 0.28420E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.111824695339620 0.982921138060245 0.940931709595215 1 1 1 + 1 0.959357901240780 0.994869702351350 0.036753705686317 1 1 1 + 1 0.979632060349848 0.866281992137542 0.913363900527878 1 1 1 + 1 0.966511730907324 0.035524097882153 0.868505723586146 1 1 1 + 6 0.003576922293942 0.966981834425368 0.941200936534682 1 1 1 + Force (eV/Angstrom) + 1 -0.088626542711909 0.211283790149112 -0.293715821555268 + 1 -0.072795112581092 0.147472868779291 -0.247793055333066 + 1 0.163698294124900 0.673164913751852 0.105510466751059 + 1 0.582422547379146 -0.533356351640983 0.820094843249455 + 6 -0.579763232610838 -0.498637532710229 -0.387278550704324 + Velocity (bohr/fs) + 1 0.066360272142216 -0.034079792701999 0.042703447105395 + 1 -0.005967114453983 -0.035953672456332 0.038811602992796 + 1 0.006839509180195 0.012056490800078 0.028281768692672 + 1 0.019811209178468 0.018238044329717 0.052251879142875 + 6 0.011951338570729 0.022815869115975 0.005721564405423 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6530000000E+03, Etot,Ep,Ek (eV) = -0.2193421844E+03 -0.2196697732E+03 0.3275888316E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6530000000E+03 0.50687E+03 0.30000E+03 0.43662E+03 0.10000E+03 0.28471E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.115378746185674 0.981016593123290 0.943332050465429 1 1 1 + 1 0.959076974728633 0.992896535739534 0.038926120497072 1 1 1 + 1 0.979915645933371 0.866597818858323 0.914810010189790 1 1 1 + 1 0.967281348755814 0.036744476840662 0.870878278303580 1 1 1 + 6 0.004232646319748 0.968209226201513 0.941519263883726 1 1 1 + Force (eV/Angstrom) + 1 0.677798435794210 0.166811501987759 -0.227879845833255 + 1 -0.273172755527615 0.111970351009805 0.087749087789366 + 1 0.133448107085832 0.448256353951419 0.180372284958107 + 1 0.676803801831054 -0.869920450096559 1.163825787297371 + 6 -1.212120175363306 0.144816931708832 -1.209013158883089 + Velocity (bohr/fs) + 1 0.061031690154303 -0.037499358005522 0.047420856932398 + 1 -0.002838115647274 -0.038300125985577 0.040259070892641 + 1 0.004152060950135 0.001914144842797 0.025696191038173 + 1 0.008422528011068 0.030929545023473 0.034308925886778 + 6 0.013311407013512 0.023084424665788 0.006933175590628 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6540000000E+03, Etot,Ep,Ek (eV) = -0.2193417617E+03 -0.2196572820E+03 0.3155203511E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6540000000E+03 0.48820E+03 0.30000E+03 0.43714E+03 0.10000E+03 0.28519E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.118284011251286 0.978952376925989 0.945950516955029 1 1 1 + 1 0.959057528016424 0.990816191583879 0.041014542254143 1 1 1 + 1 0.980071495556273 0.866484576503288 0.916083468267563 1 1 1 + 1 0.967403132883262 0.038797539954716 0.872136823926516 1 1 1 + 6 0.004985740940643 0.969424984716281 0.941934712238709 1 1 1 + Force (eV/Angstrom) + 1 1.196112511606541 0.061023644955441 -0.124473625471212 + 1 -0.420519087133782 0.038880616549869 0.374303484251072 + 1 0.067919667859846 0.074461674860855 0.220591125776650 + 1 0.551519597367554 -0.807853931805571 1.072495719397030 + 6 -1.394529515546512 0.641378401346360 -1.550064680128471 + Velocity (bohr/fs) + 1 0.044083685270643 -0.039559942148231 0.050607608341650 + 1 0.003435764524827 -0.039664450655568 0.036080180076986 + 1 0.002330852723605 -0.002813415833112 0.022069802146680 + 1 -0.002686661034018 0.046103653727837 0.014083211388732 + 6 0.015289896222251 0.022487689712167 0.009027360225253 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6550000000E+03, Etot,Ep,Ek (eV) = -0.2193424585E+03 -0.2196529140E+03 0.3104554788E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6550000000E+03 0.48036E+03 0.30000E+03 0.43757E+03 0.10000E+03 0.28567E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.120044362507189 0.976829749155236 0.948688129069612 1 1 1 + 1 0.959440600386186 0.988698631067400 0.042744682307794 1 1 1 + 1 0.980162332761923 0.866300059749719 0.917145777457794 1 1 1 + 1 0.966997004797415 0.041623877416941 0.872368781207573 1 1 1 + 6 0.005850859246613 0.970589220784772 0.942474678544468 1 1 1 + Force (eV/Angstrom) + 1 1.403370486356142 -0.082573121416499 -0.005024994769905 + 1 -0.485049672345136 -0.072019796267867 0.548062084057202 + 1 -0.001633433516844 -0.310654478852426 0.252641822927054 + 1 0.226046848056419 -0.367054267969485 0.596917037466192 + 6 -1.145222997909306 0.841515843214605 -1.398992000996244 + Velocity (bohr/fs) + 1 0.020573469587464 -0.039365044609045 0.051778818345689 + 1 0.011625899589370 -0.039364733649016 0.027738131497841 + 1 0.001731347488352 -0.000677243459986 0.017789793890757 + 1 -0.009719118970557 0.056729745610837 -0.001015273197959 + 6 0.017217609393017 0.021362149034109 0.011265741868906 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6560000000E+03, Etot,Ep,Ek (eV) = -0.2193430660E+03 -0.2196459062E+03 0.3028401983E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6560000000E+03 0.46858E+03 0.30000E+03 0.43788E+03 0.10000E+03 0.28614E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.120461413501305 0.974786160025166 0.951430551087821 1 1 1 + 1 0.960287960239670 0.986650007593648 0.043950219665188 1 1 1 + 1 0.980254733483190 0.866412900142268 0.917966258969464 1 1 1 + 1 0.966374505629860 0.044801557663589 0.872029372038723 1 1 1 + 6 0.006807974243244 0.971685857204238 0.943127027010372 1 1 1 + Force (eV/Angstrom) + 1 1.287348262383156 -0.237393323655071 0.108202284845173 + 1 -0.455874774950345 -0.206226027033458 0.577597726786694 + 1 -0.051288067246448 -0.598439370474660 0.291202759541126 + 1 -0.168279661666691 0.206116870062628 -0.008846373425756 + 6 -0.616776399141743 0.840799324004214 -0.975633898435977 + Velocity (bohr/fs) + 1 -0.003761899474466 -0.036471207588027 0.050845663427893 + 1 0.020135798178755 -0.036848225818849 0.017557451355072 + 1 0.002209979546418 0.007544773183585 0.012871160669468 + 1 -0.010241576325538 0.058185293863795 -0.006333895462223 + 6 0.018554995388928 0.020085244655417 0.013068121273090 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6570000000E+03, Etot,Ep,Ek (eV) = -0.2193428048E+03 -0.2196285442E+03 0.2857394642E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6570000000E+03 0.44212E+03 0.30000E+03 0.43792E+03 0.10000E+03 0.28659E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.119646220213045 0.972969802774997 0.954069402339100 1 1 1 + 1 0.961571681489156 0.984798782796009 0.044602882934704 1 1 1 + 1 0.980396226924326 0.867098564155405 0.918508002438025 1 1 1 + 1 0.965913083038853 0.047781943718712 0.871698430580898 1 1 1 + 6 0.007814635387395 0.972714951533248 0.943857748937266 1 1 1 + Force (eV/Angstrom) + 1 0.846513938799217 -0.376652832283165 0.196130591751128 + 1 -0.335345835337695 -0.345460439011783 0.456627136718904 + 1 -0.068026788942643 -0.729631657162470 0.340988709666069 + 1 -0.505424190386189 0.681023016146842 -0.516711561021398 + 6 0.055639886632366 0.771882270767358 -0.483176385391329 + Velocity (bohr/fs) + 1 -0.023060952642845 -0.030917658064198 0.048093219355795 + 1 0.027291746963735 -0.031858669119929 0.008203726162416 + 1 0.003289085663062 0.019556098638224 0.007153501501943 + 1 -0.004148471319363 0.050161833013202 -0.001580650142849 + 6 0.018980907063405 0.018861193282686 0.014175381836032 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6580000000E+03, Etot,Ep,Ek (eV) = -0.2193422976E+03 -0.2196038625E+03 0.2615648828E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6580000000E+03 0.40471E+03 0.30000E+03 0.43759E+03 0.10000E+03 0.28699E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.118020747382318 0.971513976014194 0.956520518221989 1 1 1 + 1 0.963176394346187 0.983278231261540 0.044818464650734 1 1 1 + 1 0.980602835318557 0.868482628488060 0.918723352963728 1 1 1 + 1 0.965935450333595 0.050110457438792 0.871862083231995 1 1 1 + 6 0.008816826934403 0.973682039934486 0.944627284814406 1 1 1 + Force (eV/Angstrom) + 1 0.129472166785396 -0.478480500530296 0.244746556383031 + 1 -0.142832099097655 -0.469900097987301 0.210768782172999 + 1 -0.049903164750014 -0.694050709459139 0.398643580539174 + 1 -0.724144561185336 0.948951157239196 -0.827406911356923 + 6 0.781250413528711 0.692712596195544 -0.030136279129124 + Velocity (bohr/fs) + 1 -0.031887955498438 -0.023183670533572 0.044105843077304 + 1 0.031616478605497 -0.024484394273959 0.002167671296307 + 1 0.004355666459703 0.032432151118600 0.000464127236908 + 1 0.006971980928026 0.035420038431606 0.010575811435906 + 6 0.018345693811106 0.017749542127732 0.014564994437604 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6590000000E+03, Etot,Ep,Ek (eV) = -0.2193416068E+03 -0.2195793155E+03 0.2377086727E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6590000000E+03 0.36780E+03 0.30000E+03 0.43689E+03 0.10000E+03 0.28736E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.116271344344118 0.970516148753787 0.958737363741879 1 1 1 + 1 0.964917825481089 0.982207466102641 0.044832299384750 1 1 1 + 1 0.980857210809876 0.870531035208399 0.918557123549349 1 1 1 + 1 0.966650965722920 0.051530639146525 0.872817726260142 1 1 1 + 6 0.009756260003148 0.974593482172013 0.945399241563249 1 1 1 + Force (eV/Angstrom) + 1 -0.707455180974525 -0.526144628140247 0.250270438713915 + 1 0.086707047173471 -0.561318164981986 -0.107020796441550 + 1 0.000744621379582 -0.497599181399769 0.460008273322351 + 1 -0.800002263328745 0.966020020568147 -0.907354237773926 + 6 1.417009215250054 0.616488313749786 0.303502921980606 + Velocity (bohr/fs) + 1 -0.026660567846566 -0.014097650938792 0.039628815787381 + 1 0.032124084185915 -0.015157861344972 0.001229354899102 + 1 0.004800265619696 0.043209658020890 -0.007301682463278 + 1 0.020756652959057 0.018100677061439 0.026265319236815 + 6 0.016677179254389 0.016755837495525 0.014357504741233 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6600000000E+03, Etot,Ep,Ek (eV) = -0.2193405132E+03 -0.2195678803E+03 0.2273670821E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6600000000E+03 0.35180E+03 0.30000E+03 0.43604E+03 0.10000E+03 0.28771E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.115199114396734 0.970021944894036 0.960714651462093 1 1 1 + 1 0.966576260999153 0.981673992304289 0.044948573970020 1 1 1 + 1 0.981110873552778 0.873055741749160 0.917950576171905 1 1 1 + 1 0.968132239876739 0.052026150598515 0.874641884906214 1 1 1 + 6 0.010581863574340 0.975455401404151 0.946146817676636 1 1 1 + Force (eV/Angstrom) + 1 -1.344497875459865 -0.526305020541633 0.243793716196808 + 1 0.291353429835631 -0.604544933010795 -0.386903000506337 + 1 0.066361289076240 -0.198171821191443 0.510017303893137 + 1 -0.732107709142020 0.733179582644657 -0.760971222793674 + 6 1.714499217576155 0.602637605352169 0.395261995156188 + Velocity (bohr/fs) + 1 -0.008102316468758 -0.004579097343485 0.035160406164244 + 1 0.028704833756989 -0.004613575072528 0.005696495098288 + 1 0.004193347078713 0.049502342508476 -0.016074777173422 + 1 0.034613345205695 0.002732794604961 0.041353970110247 + 6 0.014300313784883 0.015830501235939 0.013827130885160 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6610000000E+03, Etot,Ep,Ek (eV) = -0.2193413566E+03 -0.2195814001E+03 0.2400434807E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6610000000E+03 0.37141E+03 0.30000E+03 0.43540E+03 0.10000E+03 0.28808E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.115413832098338 0.970031517961865 0.962458580873883 1 1 1 + 1 0.967955814253143 0.981719186345021 0.045435190462091 1 1 1 + 1 0.981301015551973 0.875770137514452 0.916855842399995 1 1 1 + 1 0.970314284416502 0.051819865671802 0.877194441970757 1 1 1 + 6 0.011269740035226 0.976268910269521 0.946862642073925 1 1 1 + Force (eV/Angstrom) + 1 -1.478221756018556 -0.503077459249817 0.263309135238267 + 1 0.422769649609780 -0.597000644020933 -0.546501569193536 + 1 0.134195063281169 0.150707058739052 0.541810640462875 + 1 -0.509251824598609 0.229797405645038 -0.371770375007317 + 6 1.431275033236327 0.723257042831182 0.111809607949054 + Velocity (bohr/fs) + 1 0.017426893532313 0.004730832415375 0.030574072104688 + 1 0.022246169616752 0.006253430286355 0.014138382493015 + 1 0.002379477511476 0.049931622793625 -0.025587707957268 + 1 0.045840435516147 -0.005976551334356 0.051598699273116 + 6 0.011912620329155 0.014824125786832 0.013442255349985 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6620000000E+03, Etot,Ep,Ek (eV) = -0.2193431584E+03 -0.2196059356E+03 0.2627772300E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6620000000E+03 0.40659E+03 0.30000E+03 0.43511E+03 0.10000E+03 0.28849E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.117043497378748 0.970522634634379 0.963950471901129 1 1 1 + 1 0.968930694196330 0.982335826863499 0.046444915932228 1 1 1 + 1 0.981362706607253 0.878340277123992 0.915242489787052 1 1 1 + 1 0.972983782637205 0.051393619645607 0.880102856057324 1 1 1 + 6 0.011842641013850 0.977024319311050 0.947569484714880 1 1 1 + Force (eV/Angstrom) + 1 -1.040063021514149 -0.470567466921921 0.333398536643777 + 1 0.437825220645582 -0.536329031837537 -0.494485282023265 + 1 0.167712414586720 0.423108698953024 0.522156032035308 + 1 -0.176319865297052 -0.482840912025140 0.195318792165176 + 6 0.614096206123004 1.068126158484918 -0.556003490882115 + Velocity (bohr/fs) + 1 0.040202737158857 0.013536661201741 0.025177335108620 + 1 0.014462786908961 0.016503478138355 0.023553264380930 + 1 -0.000351030795984 0.044741924597360 -0.035210423693340 + 1 0.052040875491466 -0.003687978023091 0.053194560747689 + 6 0.010360150528917 0.013464437008980 0.013779405680172 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6630000000E+03, Etot,Ep,Ek (eV) = -0.2193425006E+03 -0.2196176785E+03 0.2751778723E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6630000000E+03 0.42577E+03 0.30000E+03 0.43501E+03 0.10000E+03 0.28891E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.119668706560542 0.971464176485169 0.965123235266859 1 1 1 + 1 0.969486489700142 0.983465839250543 0.047927960611546 1 1 1 + 1 0.981263864052478 0.880505418886139 0.913129331640685 1 1 1 + 1 0.975822053483181 0.051429546887148 0.882824311826612 1 1 1 + 6 0.012366211147029 0.977693924913452 0.948320991566430 1 1 1 + Force (eV/Angstrom) + 1 -0.300762725623679 -0.419925886536442 0.416664982176096 + 1 0.350905932535545 -0.432746682517999 -0.258864694567796 + 1 0.144907879114584 0.524899204605792 0.428583292789860 + 1 0.150774878989567 -1.196321454510447 0.752771259435641 + 6 -0.341753024475388 1.522802952720161 -1.335595356849628 + Velocity (bohr/fs) + 1 0.052329418708025 0.021590451444128 0.018393618839900 + 1 0.007329353244704 0.025267982109216 0.030366703995059 + 1 -0.003178427835171 0.036167961890355 -0.043809089890671 + 1 0.052271909177081 0.011498683876705 0.044619855078262 + 6 0.010153437656127 0.011497879974100 0.015215159751980 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6640000000E+03, Etot,Ep,Ek (eV) = -0.2193407805E+03 -0.2196258672E+03 0.2850867162E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6640000000E+03 0.44111E+03 0.30000E+03 0.43507E+03 0.10000E+03 0.28935E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.122581804544327 0.972807669608841 0.965897168683495 1 1 1 + 1 0.969706399537539 0.985010074921862 0.049658789475697 1 1 1 + 1 0.981026316292027 0.882168129361743 0.910605935388985 1 1 1 + 1 0.978516003256150 0.052610587937657 0.884825218147486 1 1 1 + 6 0.012917234577366 0.978241202521713 0.949179787874370 1 1 1 + Force (eV/Angstrom) + 1 0.412898538998492 -0.336003527960459 0.464481574151530 + 1 0.212723342846695 -0.299677056579715 0.059931531121068 + 1 0.064573085412168 0.422480519247471 0.254795621937677 + 1 0.300413692805273 -1.537762634613299 0.986156261990041 + 6 -0.978593272716684 1.755331649219357 -1.761915904747821 + Velocity (bohr/fs) + 1 0.051315241211840 0.028427219982338 0.010424362797838 + 1 0.002231783520272 0.031892160875210 0.032165893134913 + 1 -0.005073013282125 0.027599680559369 -0.049989697992810 + 1 0.048191274433559 0.036226257275579 0.028892665818638 + 6 0.011155601817235 0.009009722874453 0.017566220819521 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6650000000E+03, Etot,Ep,Ek (eV) = -0.2193423515E+03 -0.2196523949E+03 0.3100434828E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6650000000E+03 0.47972E+03 0.30000E+03 0.43552E+03 0.10000E+03 0.28983E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.125099677802410 0.974472783880640 0.966226502312534 1 1 1 + 1 0.969722691495757 0.986841160197380 0.051332252133115 1 1 1 + 1 0.980726959448813 0.883426443280897 0.907838649851470 1 1 1 + 1 0.980922398319858 0.055263568842769 0.885882179887958 1 1 1 + 6 0.013546869197627 0.978647472917375 0.950180120313487 1 1 1 + Force (eV/Angstrom) + 1 0.888415349825796 -0.224723064263954 0.453734045915605 + 1 0.074814814402099 -0.156392313455587 0.351566649692782 + 1 -0.052504582812340 0.169392796844554 0.018569999457826 + 1 0.204743769532949 -1.266224347211354 0.726061023405875 + 6 -1.108700231517835 1.478951194622181 -1.547050904161472 + Velocity (bohr/fs) + 1 0.039545912379240 0.033498537291519 0.002119847135161 + 1 -0.000368765934894 0.036016938480767 0.028444225791156 + 1 -0.005182163101268 0.022246666391033 -0.052462068354306 + 1 0.043622534840783 0.061586045651648 0.013407048983416 + 6 0.012739891293493 0.006554849967339 0.020077780062151 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6660000000E+03, Etot,Ep,Ek (eV) = -0.2193441885E+03 -0.2196799294E+03 0.3357409339E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6660000000E+03 0.51948E+03 0.30000E+03 0.43636E+03 0.10000E+03 0.29035E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.126767163665576 0.976353002113931 0.966121523642301 1 1 1 + 1 0.969667371031776 0.988821943530287 0.052669196688464 1 1 1 + 1 0.980477859768994 0.884522615135245 0.905053589189443 1 1 1 + 1 0.983132813518030 0.059128574308484 0.886244159104358 1 1 1 + 6 0.014265566605152 0.978934937966129 0.951304728604317 1 1 1 + Force (eV/Angstrom) + 1 1.091767253354695 -0.092218809759094 0.382986369786636 + 1 -0.029107618986249 -0.015309281570696 0.541882112183703 + 1 -0.172496853364181 -0.133300798988642 -0.237377543126701 + 1 -0.017179931909691 -0.543179693153031 0.147438210010792 + 6 -0.865849496237979 0.787018406456428 -0.836180970362115 + Velocity (bohr/fs) + 1 0.021636766549343 0.036365019520159 -0.005447610492027 + 1 -0.000782150451485 0.037569840167517 0.020363706276295 + 1 -0.003147207574465 0.021920243538991 -0.050483131562339 + 1 0.041926172033123 0.077950637872610 0.005506956775537 + 6 0.014238606422767 0.004834942448236 0.021886691540402 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6670000000E+03, Etot,Ep,Ek (eV) = -0.2193439106E+03 -0.2196817820E+03 0.3378713907E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6670000000E+03 0.52278E+03 0.30000E+03 0.43722E+03 0.10000E+03 0.29088E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.127389614556510 0.978321491799768 0.965649952047536 1 1 1 + 1 0.969639912256909 0.990817380842413 0.053487453990353 1 1 1 + 1 0.980393873343682 0.885746381947532 0.902495745302261 1 1 1 + 1 0.985359673273970 0.063513509066644 0.886465011093109 1 1 1 + 6 0.015053818403752 0.979159181189076 0.952496507989516 1 1 1 + Force (eV/Angstrom) + 1 1.011312290468591 0.044525857315118 0.264393680696679 + 1 -0.082634692627784 0.109348223249406 0.597740436551314 + 1 -0.263968392600574 -0.385212668381377 -0.466168005574940 + 1 -0.200331143107265 0.250570647642364 -0.426394077851665 + 6 -0.459192664526205 -0.013953632241372 0.024472940707647 + Velocity (bohr/fs) + 1 0.002616117553786 0.036796363598733 -0.011302638060116 + 1 0.000228468140382 0.036719334200285 0.010056744492290 + 1 0.000800266626707 0.026609777366316 -0.044120132609901 + 1 0.043893383317497 0.080597049399901 0.008029886382758 + 6 0.015244334820157 0.004248173800813 0.022502791042732 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6680000000E+03, Etot,Ep,Ek (eV) = -0.2193427174E+03 -0.2196601674E+03 0.3174500201E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6680000000E+03 0.49118E+03 0.30000E+03 0.43776E+03 0.10000E+03 0.29137E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.127044041623556 0.980247361524326 0.964925303945928 1 1 1 + 1 0.969691551058427 0.992708150500241 0.053733556688234 1 1 1 + 1 0.980562556341256 0.887338872687897 0.900384115447663 1 1 1 + 1 0.987778289148195 0.067658598666418 0.887094005679963 1 1 1 + 6 0.015878957520882 0.979384545318600 0.953686321443574 1 1 1 + Force (eV/Angstrom) + 1 0.661555780790905 0.170473910720451 0.112448666511839 + 1 -0.080667889816328 0.207542008556443 0.510485509266300 + 1 -0.303501577086966 -0.516651490674148 -0.622645919996929 + 1 -0.269506876186500 0.854951373259767 -0.803703565416283 + 6 -0.007416741840783 -0.710971863167027 0.795405473029312 + Velocity (bohr/fs) + 1 -0.012513617549555 0.034851865049479 -0.014710871492830 + 1 0.001705407569449 0.033853319033620 0.000033739520806 + 1 0.005932572316545 0.034766407324251 -0.034272693619492 + 1 0.048142687190002 0.070598499236548 0.019155122026640 + 6 0.015598498894605 0.004798403958247 0.021880490086945 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6690000000E+03, Etot,Ep,Ek (eV) = -0.2193417583E+03 -0.2196324959E+03 0.2907375545E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6690000000E+03 0.44985E+03 0.30000E+03 0.43789E+03 0.10000E+03 0.29182E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.126065230310457 0.982010054346474 0.964093020458916 1 1 1 + 1 0.969820404821041 0.994400261830039 0.053491024827455 1 1 1 + 1 0.981021749757795 0.889425900038104 0.898868479619919 1 1 1 + 1 0.990454875858243 0.070985332447341 0.888492301901930 1 1 1 + 6 0.016704692430890 0.979667022393535 0.954812239331977 1 1 1 + Force (eV/Angstrom) + 1 0.090951720825918 0.277709398088421 -0.057430891526794 + 1 -0.030426549600329 0.276824334193817 0.301781197579017 + 1 -0.279691365111942 -0.497428277464276 -0.680042161146148 + 1 -0.229292077916966 1.194685987526998 -0.950408531094680 + 6 0.449420060670857 -1.243508148235920 1.379864768358589 + Velocity (bohr/fs) + 1 -0.019319437660742 0.030798410472567 -0.015208462651272 + 1 0.002710166682679 0.029472618257098 -0.007312554140343 + 1 0.011207079542308 0.043937936465841 -0.022490936331761 + 1 0.052653919232184 0.052061191447974 0.035019643454080 + 6 0.015263011237947 0.006281885848715 0.020229424846500 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6700000000E+03, Etot,Ep,Ek (eV) = -0.2193421071E+03 -0.2196123470E+03 0.2702398956E+00, SCF = 11 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6700000000E+03 0.41813E+03 0.30000E+03 0.43769E+03 0.10000E+03 0.29224E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.124999360396951 0.983506924913715 0.963315709577052 1 1 1 + 1 0.969978382747545 0.995827398084327 0.052959629287662 1 1 1 + 1 0.981748662559647 0.891989063620215 0.898003777256983 1 1 1 + 1 0.993350939970221 0.073168517881337 0.890800325128301 1 1 1 + 6 0.017494325063547 0.980049391484834 0.955827311566320 1 1 1 + Force (eV/Angstrom) + 1 -0.547403895289204 0.360700110530348 -0.223362574669350 + 1 0.044069972583810 0.320644701289473 0.017961680142240 + 1 -0.191272244889372 -0.322882591299666 -0.618752319183169 + 1 -0.113874059871638 1.243631346716398 -0.884593208439083 + 6 0.804411272443525 -1.596998731963807 1.706097338411094 + Velocity (bohr/fs) + 1 -0.015191197899567 0.025024514181042 -0.012668913457116 + 1 0.002586772985836 0.024068995344680 -0.010204369175979 + 1 0.015466563469973 0.051356983048185 -0.010744393505900 + 1 0.055757578660192 0.030008588496916 0.051615746105746 + 6 0.014311333008688 0.008437876440554 0.017887129773974 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6710000000E+03, Etot,Ep,Ek (eV) = -0.2193422594E+03 -0.2196026218E+03 0.2603623775E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6710000000E+03 0.40285E+03 0.30000E+03 0.43734E+03 0.10000E+03 0.29264E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.124457463164211 0.984658534869013 0.962752200401825 1 1 1 + 1 0.970094177083697 0.996947614594065 0.052411040904017 1 1 1 + 1 0.982658660340933 0.894861289045677 0.897731341982760 1 1 1 + 1 0.996356003848065 0.074161304678729 0.893955077212108 1 1 1 + 6 0.018219338687391 0.980560048777293 0.956705331620114 1 1 1 + Force (eV/Angstrom) + 1 -1.038630160657014 0.431196180037729 -0.368046230909479 + 1 0.115030291972892 0.350392875762950 -0.274615651549975 + 1 -0.046135505019073 -0.016435808780303 -0.443502382494321 + 1 0.060335827521954 1.020605592546963 -0.629380270082004 + 6 0.903911654399125 -1.779417133087659 1.716322934196943 + Velocity (bohr/fs) + 1 -0.000846806047269 0.017862454415867 -0.007320100409680 + 1 0.001147840114219 0.018000004633687 -0.007883142136422 + 1 0.017613724043664 0.054425842808915 -0.001137161157591 + 1 0.056241788555322 0.009530401549118 0.065308408472278 + 6 0.013014688320456 0.011000630605993 0.015289457520300 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6720000000E+03, Etot,Ep,Ek (eV) = -0.2193430010E+03 -0.2196003891E+03 0.2573880673E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6720000000E+03 0.39825E+03 0.30000E+03 0.43695E+03 0.10000E+03 0.29304E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.124909738304537 0.985397405674416 0.962540983513729 1 1 1 + 1 0.970099864913532 0.997732436533147 0.052125313454248 1 1 1 + 1 0.983612818831435 0.897749246757412 0.897883425303092 1 1 1 + 1 0.999303314528380 0.074177172143003 0.897712269414033 1 1 1 + 6 0.018871740356178 0.981213648088772 0.957445478062970 1 1 1 + Force (eV/Angstrom) + 1 -1.147567805453648 0.498588840002884 -0.476179474513038 + 1 0.143321622741472 0.380942765583671 -0.492011937155578 + 1 0.127443622553420 0.356930546025795 -0.190514238079717 + 1 0.265540109976187 0.515386230700531 -0.206639415949321 + 6 0.604977566416899 -1.744913661646889 1.369060038002904 + Velocity (bohr/fs) + 1 0.018925581673548 0.009453302912558 0.000315236476663 + 1 -0.001188743445611 0.011385666829466 -0.000949617288108 + 1 0.016878358056841 0.051346344032465 0.004597005023953 + 1 0.053294504967569 -0.004361398889834 0.072869528567844 + 6 0.011869417035642 0.013675654591657 0.012947602020264 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6730000000E+03, Etot,Ep,Ek (eV) = -0.2193436299E+03 -0.2195930867E+03 0.2494568287E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6730000000E+03 0.38598E+03 0.30000E+03 0.43644E+03 0.10000E+03 0.29342E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.126460460468274 0.985659029362390 0.962785563593710 1 1 1 + 1 0.969968365895546 0.998152621676951 0.052310537738472 1 1 1 + 1 0.984444988828375 0.900295552068318 0.898217868041963 1 1 1 + 1 0.001996451344620 0.073699714098901 0.901667255986182 1 1 1 + 6 0.019475543687231 0.982007417727473 0.958075646804504 1 1 1 + Force (eV/Angstrom) + 1 -0.829731846845904 0.557106727973655 -0.539604283022519 + 1 0.102956617464167 0.420272983421527 -0.570146314702586 + 1 0.279587517066507 0.682964764473287 0.060968151275568 + 1 0.471417591214685 -0.234546060891110 0.335955704845155 + 6 -0.031169616686705 -1.419321091701566 0.721686438733558 + Velocity (bohr/fs) + 1 0.036808653550636 -0.000094607390513 0.009502176820511 + 1 -0.003416130410576 0.004139320120280 0.008656742749801 + 1 0.013197091478166 0.041941334245165 0.005768644324562 + 1 0.046629320191228 -0.006901370480298 0.071699967602963 + 6 0.011433887535691 0.016077359866919 0.011360691682117 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6740000000E+03, Etot,Ep,Ek (eV) = -0.2193423528E+03 -0.2195741941E+03 0.2318413315E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6740000000E+03 0.35872E+03 0.30000E+03 0.43566E+03 0.10000E+03 0.29378E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.128805398427425 0.985387392859412 0.963546650598763 1 1 1 + 1 0.969738317241141 0.998170523308211 0.053041503650614 1 1 1 + 1 0.985009538842909 0.902188126410939 0.898493952325696 1 1 1 + 1 0.004238349247227 0.073446762546890 0.905300667186286 1 1 1 + 6 0.020081850898829 0.982915202578635 0.958647841890095 1 1 1 + Force (eV/Angstrom) + 1 -0.247902133920879 0.582655333950094 -0.553962414595116 + 1 -0.008168928335667 0.462150464437411 -0.486310645026784 + 1 0.352016962471774 0.823851652152871 0.206540397798232 + 1 0.626430250939092 -1.031535329936371 0.855603953997605 + 6 -0.728148619423518 -0.834906658539800 -0.014264985671428 + Velocity (bohr/fs) + 1 0.046554979006585 -0.010402830958173 0.019392600779846 + 1 -0.004273408191299 -0.003841484370197 0.018211539223831 + 1 0.007484741156181 0.028313401699501 0.003349246432463 + 1 0.036700176751330 0.004549308979480 0.060923276776086 + 6 0.012010222338707 0.017788355131624 0.010823747375487 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6750000000E+03, Etot,Ep,Ek (eV) = -0.2193404585E+03 -0.2195652083E+03 0.2247497795E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6750000000E+03 0.34775E+03 0.30000E+03 0.43478E+03 0.10000E+03 0.29413E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.131387627254975 0.984558041148487 0.964837988071373 1 1 1 + 1 0.969516087850201 0.997746056480181 0.054237964044167 1 1 1 + 1 0.985237139717898 0.903292113455502 0.898572337018958 1 1 1 + 1 0.005880630777493 0.074181192226148 0.908115097920031 1 1 1 + 6 0.020746650878576 0.983890056157665 0.959221182893535 1 1 1 + Force (eV/Angstrom) + 1 0.355401510569455 0.555075825578695 -0.518794347812274 + 1 -0.158270530631591 0.486878826063471 -0.283093953493862 + 1 0.311656042037401 0.704814718630583 0.184604612471693 + 1 0.673552444107306 -1.499739592517334 1.134744637626829 + 6 -1.185555258958112 -0.248064518078524 -0.509961992792613 + Velocity (bohr/fs) + 1 0.045582734320701 -0.020692686660618 0.029094815750881 + 1 -0.002768098257909 -0.012424684693806 0.025170179873924 + 1 0.001482357031591 0.014487854037559 -0.000188342988993 + 1 0.024942887486929 0.027442637932563 0.042922187824754 + 6 0.013462754485740 0.018610347742978 0.011221644117591 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6760000000E+03, Etot,Ep,Ek (eV) = -0.2193416319E+03 -0.2195916165E+03 0.2499846497E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6760000000E+03 0.38679E+03 0.30000E+03 0.43430E+03 0.10000E+03 0.29452E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.133629667267933 0.983197373217746 0.966625913287565 1 1 1 + 1 0.969445354338145 0.996855551310267 0.055705400766163 1 1 1 + 1 0.985166424754748 0.903721454848577 0.898474018962183 1 1 1 + 1 0.006878190772504 0.076351166265806 0.909843355912077 1 1 1 + 6 0.021506687472168 0.984884836960280 0.959835489556751 1 1 1 + Force (eV/Angstrom) + 1 0.815796923911162 0.471191178058823 -0.441685106395324 + 1 -0.304621568614338 0.474011373572134 -0.030320880850369 + 1 0.177770729575706 0.374285990751242 0.022605631737977 + 1 0.583418947400075 -1.321404980989813 1.019323883368384 + 6 -1.269149478761294 0.003948296543963 -0.561302824494361 + Velocity (bohr/fs) + 1 0.034990194256380 -0.029974439464140 0.037781573519784 + 1 0.001418385400511 -0.021115157322014 0.028004762888899 + 1 -0.002944111220275 0.004728263210721 -0.002062391612104 + 1 0.013574600583308 0.052957602811566 0.023440384879847 + 6 0.015325915021333 0.018795635897220 0.012034751413173 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6770000000E+03, Etot,Ep,Ek (eV) = -0.2193440883E+03 -0.2196376007E+03 0.2935124161E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6770000000E+03 0.45414E+03 0.30000E+03 0.43450E+03 0.10000E+03 0.29497E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.135090829934454 0.981385683095081 0.968836617609357 1 1 1 + 1 0.969666203296181 0.995511324469276 0.057201860506371 1 1 1 + 1 0.984925548405208 0.903792531282934 0.898354062890838 1 1 1 + 1 0.007317304632020 0.079785983534067 0.910595921417581 1 1 1 + 6 0.022368675870966 0.985879300593037 0.960494886130321 1 1 1 + Force (eV/Angstrom) + 1 1.042924624669321 0.345171191346565 -0.336193165502420 + 1 -0.403035258090026 0.412386183605216 0.192461966659038 + 1 0.009849979022518 -0.026222037836490 -0.181156224693462 + 1 0.390702702858485 -0.604826301643608 0.600077680987337 + 6 -1.035821263366476 -0.133189581621151 -0.270021993002844 + Velocity (bohr/fs) + 1 0.018179565167308 -0.037357775071795 0.044816851673904 + 1 0.007818567528470 -0.029131904408498 0.026538328254991 + 1 -0.004640988379784 0.001580307016747 -0.000628430074367 + 1 0.004764460214172 0.070378802698578 0.008794210973144 + 6 0.017075425036300 0.018893732119639 0.012665740374256 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6780000000E+03, Etot,Ep,Ek (eV) = -0.2193447033E+03 -0.2196676452E+03 0.3229418684E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6780000000E+03 0.49968E+03 0.30000E+03 0.43515E+03 0.10000E+03 0.29547E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.135553709585219 0.979243596575880 0.971369124599526 1 1 1 + 1 0.970272835889376 0.993772363326988 0.058514096470527 1 1 1 + 1 0.984675243697635 0.903888707340401 0.898407508787412 1 1 1 + 1 0.007382439525801 0.083799737966272 0.910774095118640 1 1 1 + 6 0.023313872630511 0.986884463452723 0.961175973789214 1 1 1 + Force (eV/Angstrom) + 1 1.031746695846843 0.199890468640834 -0.217573847984269 + 1 -0.438163863643824 0.308286355055402 0.351159622399556 + 1 -0.146305425060891 -0.388425281546343 -0.352630133613750 + 1 0.160991954521964 0.270472683724669 0.099155422109625 + 6 -0.599934586788865 -0.393799075895233 0.124813059631773 + Velocity (bohr/fs) + 1 -0.000584154485895 -0.042287415772264 0.049825225237227 + 1 0.015426531419737 -0.035649803096096 0.021621711828257 + 1 -0.003406859528001 0.005330455765088 0.004199234666036 + 1 -0.000225170568732 0.073402760030820 0.002470214594052 + 6 0.018316990141481 0.019293725020741 0.012775956299583 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6790000000E+03, Etot,Ep,Ek (eV) = -0.2193439005E+03 -0.2196723645E+03 0.3284639817E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6790000000E+03 0.50822E+03 0.30000E+03 0.43588E+03 0.10000E+03 0.29598E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.135029005686165 0.976910175750119 0.974109892351765 1 1 1 + 1 0.971298877069583 0.991738311796611 0.059490203937409 1 1 1 + 1 0.984564981920774 0.904356682425608 0.898798490748342 1 1 1 + 1 0.007293473605323 0.087554597095785 0.910857357671308 1 1 1 + 6 0.024307262621154 0.987921260511019 0.961847035113972 1 1 1 + Force (eV/Angstrom) + 1 0.765562008766055 0.060712172473688 -0.104294516717119 + 1 -0.390242426450574 0.172666570603491 0.399896715063069 + 1 -0.244958389154093 -0.611648920715881 -0.423391874786934 + 1 -0.050953663817986 0.964887619156537 -0.311591599533464 + 6 -0.072339470452446 -0.590780613058301 0.438933275657446 + Velocity (bohr/fs) + 1 -0.016839354203616 -0.044644355327172 0.052736263578948 + 1 0.022918794523087 -0.039999632283115 0.014829016320033 + 1 0.000131804378794 0.014375315921048 0.011217724422150 + 1 -0.001220377673332 0.062229927898454 0.004391527545150 + 6 0.018827257007108 0.020041036904087 0.012348063727472 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6800000000E+03, Etot,Ep,Ek (eV) = -0.2193429457E+03 -0.2196656037E+03 0.3226580084E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6800000000E+03 0.49924E+03 0.30000E+03 0.43652E+03 0.10000E+03 0.29648E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.133771509087829 0.974518641491041 0.976950490371900 1 1 1 + 1 0.972698456640904 0.989538984559107 0.060083531969170 1 1 1 + 1 0.984689193272339 0.905410125256721 0.899594741611367 1 1 1 + 1 0.007253280315174 0.090385869899371 0.911238874378024 1 1 1 + 6 0.025306463700029 0.989005515454291 0.962482836573310 1 1 1 + Force (eV/Angstrom) + 1 0.303844384496338 -0.051327359009537 -0.008245750555827 + 1 -0.268308438304484 0.022850173831533 0.344582650508857 + 1 -0.274745612280999 -0.675924842238771 -0.381616922575000 + 1 -0.220682810070199 1.365973760950486 -0.573820898470717 + 6 0.466026346649485 -0.662485373603406 0.617384528279314 + Velocity (bohr/fs) + 1 -0.026511267802695 -0.044729233354404 0.053754099032653 + 1 0.028874853047367 -0.041767922683530 0.008095804189010 + 1 0.004832105621282 0.026020376457620 0.018498376177775 + 1 0.001236353951200 0.041149176911871 0.012399365570240 + 6 0.018528442310643 0.020992286026260 0.011546301456394 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6810000000E+03, Etot,Ep,Ek (eV) = -0.2193427216E+03 -0.2196611955E+03 0.3184738926E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6810000000E+03 0.49276E+03 0.30000E+03 0.43708E+03 0.10000E+03 0.29697E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.132223173936734 0.972176237561740 0.979798981189401 1 1 1 + 1 0.974354859908405 0.987317785232381 0.060347026953183 1 1 1 + 1 0.985076389955640 0.907110560472493 0.900756274569877 1 1 1 + 1 0.007424323672382 0.091909638427703 0.912169650008615 1 1 1 + 6 0.026268228505156 0.990142988384011 0.963069043033622 1 1 1 + Force (eV/Angstrom) + 1 -0.241739764720307 -0.127698663533806 0.066425177799345 + 1 -0.089595222632969 -0.124414891937766 0.199965777728649 + 1 -0.229309969429979 -0.572993383073538 -0.225366866926649 + 1 -0.336496091389764 1.441592128574893 -0.677301898723704 + 6 0.897896847781231 -0.613618880737382 0.631155751584348 + Velocity (bohr/fs) + 1 -0.027072953725242 -0.043110088160458 0.053227913293454 + 1 0.032111801420960 -0.040849352171490 0.003170805253516 + 1 0.009390879597347 0.037315829003668 0.023988052324363 + 1 0.006275585274393 0.015757020217941 0.023714756681178 + 6 0.017493202580832 0.021960869762404 0.010598639221994 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6820000000E+03, Etot,Ep,Ek (eV) = -0.2193433081E+03 -0.2196613703E+03 0.3180622229E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6820000000E+03 0.49213E+03 0.30000E+03 0.43763E+03 0.10000E+03 0.29746E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.130906231060444 0.969956066250143 0.982583890109182 1 1 1 + 1 0.976097023342011 0.985215675311150 0.060419115545097 1 1 1 + 1 0.985683081166552 0.909359462517921 0.902133527735050 1 1 1 + 1 0.007917459657339 0.092053521100852 0.913748736136477 1 1 1 + 6 0.027157864529511 0.991329753815242 0.963604548241389 1 1 1 + Force (eV/Angstrom) + 1 -0.690629320735760 -0.186088578937430 0.135906877824143 + 1 0.113489353941028 -0.256287888347691 0.009521775506980 + 1 -0.116331747568977 -0.324510893387013 0.025507850202635 + 1 -0.386798231445985 1.178269163260548 -0.616085175175595 + 6 1.079741083698352 -0.405993172965675 0.440329404551037 + Velocity (bohr/fs) + 1 -0.018640431445781 -0.040272137015976 0.051397983930170 + 1 0.031895698380065 -0.037406204252187 0.001276160217033 + 1 0.012516928631758 0.045433027359149 0.025795615056296 + 1 0.012817195873737 -0.007937500607676 0.035412393900979 + 6 0.015992143455062 0.022734771776313 0.009785364685669 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6830000000E+03, Etot,Ep,Ek (eV) = -0.2193446230E+03 -0.2196556670E+03 0.3110439858E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6830000000E+03 0.48127E+03 0.30000E+03 0.43807E+03 0.10000E+03 0.29794E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.130250355633101 0.967914018134973 0.985238709543447 1 1 1 + 1 0.977730555248632 0.983358883066796 0.060482089933986 1 1 1 + 1 0.986401124631542 0.911918985010535 0.903486364894479 1 1 1 + 1 0.008780837264597 0.091069569541451 0.915917536374149 1 1 1 + 6 0.027960764078393 0.992549133006773 0.964104681431572 1 1 1 + Force (eV/Angstrom) + 1 -0.868762755875336 -0.263473582736264 0.226406474863414 + 1 0.294857742770313 -0.363928599967024 -0.164364278765452 + 1 0.036582976932592 0.012342286223172 0.325652676563580 + 1 -0.360367039659907 0.555958913775201 -0.384819217492928 + 6 0.893619297629776 0.064058771163140 -0.010234333035499 + Velocity (bohr/fs) + 1 -0.004536994691434 -0.036206211833073 0.048121153470707 + 1 0.028202530036665 -0.031796849075804 0.002676585090511 + 1 0.013238191590431 0.048256339259896 0.022619652862982 + 1 0.019574699842198 -0.023622187203776 0.044464762455927 + 6 0.014494331058933 0.022994305508990 0.009458915581022 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6840000000E+03, Etot,Ep,Ek (eV) = -0.2193450504E+03 -0.2196256419E+03 0.2805914854E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6840000000E+03 0.43415E+03 0.30000E+03 0.43803E+03 0.10000E+03 0.29838E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.130426056221317 0.966124165812793 0.987676813662753 1 1 1 + 1 0.979081850577739 0.981850441730744 0.060702393111560 1 1 1 + 1 0.987084151026580 0.914466693519261 0.904527488696721 1 1 1 + 1 0.009989156669778 0.089553456473968 0.918454683930383 1 1 1 + 6 0.028691878465570 0.993763366305350 0.964605636754015 1 1 1 + Force (eV/Angstrom) + 1 -0.740979427746812 -0.385112049054454 0.353572634114651 + 1 0.415777399394476 -0.448286158278837 -0.263119035098937 + 1 0.179908410953208 0.336295399153587 0.599202323830604 + 1 -0.258940816741874 -0.387059918092337 -0.001981127620198 + 6 0.396743049524511 0.887693137885519 -0.692184581278859 + Velocity (bohr/fs) + 1 0.010021817949744 -0.030340280759717 0.042875712760189 + 1 0.021775411460611 -0.024451025247609 0.006542824999674 + 1 0.011280202549250 0.045103194121069 0.014255089389408 + 1 0.025175837179778 -0.025149741652214 0.047963057904316 + 6 0.013514925200098 0.022271910440709 0.009992062879960 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6850000000E+03, Etot,Ep,Ek (eV) = -0.2193423840E+03 -0.2195702265E+03 0.2278424647E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6850000000E+03 0.35253E+03 0.30000E+03 0.43717E+03 0.10000E+03 0.29873E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.131311019166799 0.964702941106299 0.989776479560232 1 1 1 + 1 0.980035165548215 0.980771097999085 0.061174552710632 1 1 1 + 1 0.987594969855703 0.916692501501994 0.904995058582667 1 1 1 + 1 0.011445333123613 0.088407835514132 0.920993727813551 1 1 1 + 6 0.029391122162353 0.994906290495434 0.965162195824304 1 1 1 + Force (eV/Angstrom) + 1 -0.423650523729384 -0.530066632897604 0.492294487603945 + 1 0.459609911445475 -0.511236530742155 -0.262609285352429 + 1 0.253647104363579 0.523855526316385 0.756373198788697 + 1 -0.125369546784497 -1.411734959944741 0.417070521249514 + 6 -0.171132639758255 1.928083221843828 -1.409805717287256 + Velocity (bohr/fs) + 1 0.020554951411958 -0.022063231739506 0.035225530594543 + 1 0.013858243123563 -0.015772920643937 0.011297611322282 + 1 0.007359044502163 0.037323826533847 0.001995008082242 + 1 0.028651612763949 -0.008881100701073 0.044208910952913 + 6 0.013343683255829 0.020134690713266 0.011587507460445 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6860000000E+03, Etot,Ep,Ek (eV) = -0.2193393828E+03 -0.2195319388E+03 0.1925560281E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6860000000E+03 0.29794E+03 0.30000E+03 0.43578E+03 0.10000E+03 0.29903E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.132601498592044 0.963789093926737 0.991404923267631 1 1 1 + 1 0.980548543865922 0.980181107700648 0.061898080800912 1 1 1 + 1 0.987862998755150 0.918416877202603 0.904738631259166 1 1 1 + 1 0.013021512774503 0.088613521254633 0.923133553567347 1 1 1 + 6 0.030104113082646 0.995894330199220 0.965832005729322 1 1 1 + Force (eV/Angstrom) + 1 -0.075794147668095 -0.656364354991842 0.605977501629826 + 1 0.430573236356628 -0.554539967194870 -0.169315414250871 + 1 0.214423441560572 0.484069641415351 0.731067312249234 + 1 -0.057974248272978 -1.981363842473382 0.629633432552196 + 6 -0.518293271517721 2.703324115513978 -1.803191154583804 + Velocity (bohr/fs) + 1 0.025072023443424 -0.011332925582340 0.025292551088266 + 1 0.005807258439778 -0.006133836504437 0.015204019963741 + 1 0.003125725992965 0.028207960761903 -0.011457685110137 + 1 0.030309808708817 0.021806726355963 0.034742322508364 + 6 0.013866968655643 0.016619377754186 0.014026223971098 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6870000000E+03, Etot,Ep,Ek (eV) = -0.2193411475E+03 -0.2195524183E+03 0.2112708119E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6870000000E+03 0.32689E+03 0.30000E+03 0.43469E+03 0.10000E+03 0.29935E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.133964527853127 0.963503515916621 0.992453327887355 1 1 1 + 1 0.980649779312776 0.980121920700661 0.062783676885709 1 1 1 + 1 0.987925782448158 0.919677903500928 0.903782429413203 1 1 1 + 1 0.014653185129307 0.090715760039511 0.924670696876985 1 1 1 + 6 0.030858738921081 0.996665209688040 0.966646667439755 1 1 1 + Force (eV/Angstrom) + 1 0.177683667232247 -0.719678779764701 0.658477706088020 + 1 0.354938748669696 -0.571409066243297 -0.033246371230805 + 1 0.077877012252470 0.246404073004210 0.538382754710281 + 1 -0.116196870754362 -1.685181827597866 0.472736505071574 + 6 -0.500250094497250 2.728715896558329 -1.639697029347496 + Velocity (bohr/fs) + 1 0.024150515365592 0.001112268678533 0.013856579135972 + 1 -0.001297060459082 0.004049459422155 0.017036027047294 + 1 0.000482105427329 0.021601418387763 -0.022938831513724 + 1 0.031885045237512 0.054967658581010 0.024772280382103 + 6 0.014640059518340 0.012496371666026 0.016639431699991 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6880000000E+03, Etot,Ep,Ek (eV) = -0.2193450613E+03 -0.2196051394E+03 0.2600781632E+00, SCF = 11 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6880000000E+03 0.40241E+03 0.30000E+03 0.43437E+03 0.10000E+03 0.29976E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.135157479063526 0.963906811374102 0.992871440446951 1 1 1 + 1 0.980411268898760 0.980609684028996 0.063701096255669 1 1 1 + 1 0.987914022596206 0.920703072868394 0.902310889883874 1 1 1 + 1 0.016396080634677 0.094431047703625 0.925755338814255 1 1 1 + 6 0.031653550254638 0.997216889219565 0.967593047340149 1 1 1 + Force (eV/Angstrom) + 1 0.288634557212487 -0.700841139752362 0.636135589090679 + 1 0.254655817300122 -0.555302417225530 0.103163259163242 + 1 -0.103710830661684 -0.083573386008302 0.247689004230320 + 1 -0.240958349142945 -0.722746962836101 0.066440936517260 + 6 -0.200347428678899 2.060629586864110 -1.052634472513389 + Velocity (bohr/fs) + 1 0.019933045183142 0.013959719389414 0.002147851739095 + 1 -0.006810348961633 0.014239651090970 0.016403685494579 + 1 0.000715751365077 0.020128746870345 -0.030048213113693 + 1 0.035115224568840 0.076745421796698 0.019895857665281 + 6 0.015171824351991 0.008861181103627 0.018682954786870 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6890000000E+03, Etot,Ep,Ek (eV) = -0.2193453454E+03 -0.2196360562E+03 0.2907107518E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6890000000E+03 0.44981E+03 0.30000E+03 0.43452E+03 0.10000E+03 0.30021E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.136074150503162 0.964980948990266 0.992680646725801 1 1 1 + 1 0.979929003019335 0.981628980469707 0.064519768192655 1 1 1 + 1 0.988001534310339 0.921808238325555 0.900602263492979 1 1 1 + 1 0.018369620447185 0.098838145687125 0.926776383769626 1 1 1 + 6 0.032464455659354 0.997603036707972 0.968623986219993 1 1 1 + Force (eV/Angstrom) + 1 0.248247246544618 -0.603701225343551 0.542809080829479 + 1 0.148534936055719 -0.505322205086976 0.206905931634246 + 1 -0.268635532053915 -0.387218914136660 -0.051699350277830 + 1 -0.331677350740601 0.350722648438070 -0.337972509614738 + 6 0.204301328000134 1.145181760672255 -0.358569653220495 + Velocity (bohr/fs) + 1 0.015077384648876 0.025758247171779 -0.008514746743019 + 1 -0.010456882360885 0.023832140693326 0.013599361112357 + 1 0.004083322264041 0.024386681439281 -0.031820780597191 + 1 0.040294250099187 0.080110080029792 0.022351640547230 + 6 0.015168823278557 0.006427918521980 0.019754081507053 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6900000000E+03, Etot,Ep,Ek (eV) = -0.2193434246E+03 -0.2196367605E+03 0.2933358210E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6900000000E+03 0.45387E+03 0.30000E+03 0.43472E+03 0.10000E+03 0.30066E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.136753200734064 0.966632946852124 0.991970278460745 1 1 1 + 1 0.979304560130753 0.983131969176274 0.065140390651735 1 1 1 + 1 0.988346182813397 0.923284048080701 0.898943123500322 1 1 1 + 1 0.020660640409383 0.102909533442968 0.928120934573991 1 1 1 + 6 0.033258949372977 0.997897190818340 0.969683729290399 1 1 1 + Force (eV/Angstrom) + 1 0.088402097485943 -0.445419651332708 0.395343191215853 + 1 0.046600122423984 -0.421626149191800 0.261642547839158 + 1 -0.375990130777894 -0.586910365028213 -0.292676887885942 + 1 -0.343667476342808 1.160253102867578 -0.594097805247689 + 6 0.586343250143646 0.296863245194654 0.232891489786930 + Velocity (bohr/fs) + 1 0.012032664335659 0.035246694723741 -0.016999573255343 + 1 -0.012221720721360 0.032215636855194 0.009361720081784 + 1 0.009913438629475 0.033196890805688 -0.028706176792613 + 1 0.046402196393775 0.066444529674937 0.030781460688958 + 6 0.014568711276065 0.005333383075743 0.019849473262606 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6910000000E+03, Etot,Ep,Ek (eV) = -0.2193420681E+03 -0.2196336655E+03 0.2915973344E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6910000000E+03 0.45118E+03 0.30000E+03 0.43488E+03 0.10000E+03 0.30111E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.137347632853177 0.968711298510116 0.990881489374232 1 1 1 + 1 0.978635511803151 0.985038536639905 0.065510569976645 1 1 1 + 1 0.989050727470758 0.925321645941449 0.897564132580156 1 1 1 + 1 0.023280617418509 0.105870331862657 0.930034153271172 1 1 1 + 6 0.034006341658579 0.998167497663864 0.970724763998868 1 1 1 + Force (eV/Angstrom) + 1 -0.137338343878970 -0.248695123541489 0.212211662414275 + 1 -0.040574089064177 -0.306852528638442 0.254523760694188 + 1 -0.401890310942241 -0.647893930722602 -0.428251370070607 + 1 -0.282240417327171 1.585480201732634 -0.675930414333834 + 6 0.867438031491370 -0.386679278102739 0.642020826512148 + Velocity (bohr/fs) + 1 0.012475252999762 0.041524399974732 -0.022494414213872 + 1 -0.012276221306328 0.038804135741245 0.004693414402724 + 1 0.016948736407879 0.044364694304449 -0.022185965331357 + 1 0.052063025716189 0.041611598568932 0.042267836014161 + 6 0.013465267806998 0.005401554895110 0.019185400686062 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6920000000E+03, Etot,Ep,Ek (eV) = -0.2193419905E+03 -0.2196486677E+03 0.3066772003E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6920000000E+03 0.47451E+03 0.30000E+03 0.43528E+03 0.10000E+03 0.30159E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.138073524651027 0.971027700082799 0.989589572186874 1 1 1 + 1 0.978005300821063 0.987238822039076 0.065637120240166 1 1 1 + 1 0.990139959824737 0.927979405117552 0.896595062050308 1 1 1 + 1 0.026170753754889 0.107313515375414 0.932594369686597 1 1 1 + 6 0.034684051944783 0.998468866768875 0.971714224654526 1 1 1 + Force (eV/Angstrom) + 1 -0.328974134365145 -0.048355930288181 0.024666528194390 + 1 -0.108337623858464 -0.167515518741440 0.191028660505281 + 1 -0.342576226601738 -0.567113642212089 -0.438463643335247 + 1 -0.169951119033093 1.640462177819376 -0.607954810151480 + 6 0.958008443963469 -0.862046138526207 0.836211618418821 + Velocity (bohr/fs) + 1 0.016692671212487 0.044210985865052 -0.024636785353140 + 1 -0.010929435621903 0.043094410044193 0.000663754070738 + 1 0.023681832519793 0.055353452499358 -0.014347230891858 + 1 0.056152731460858 0.012435565802334 0.053879536711474 + 6 0.012079724454006 0.006349357651304 0.018063398389205 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6930000000E+03, Etot,Ep,Ek (eV) = -0.2193438278E+03 -0.2196805542E+03 0.3367264208E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6930000000E+03 0.52101E+03 0.30000E+03 0.43613E+03 0.10000E+03 0.30211E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.139114309091348 0.973390387746323 0.988274044303622 1 1 1 + 1 0.977478790151832 0.989599452580436 0.065580818682189 1 1 1 + 1 0.991557104686034 0.931180003060362 0.896045687055318 1 1 1 + 1 0.029223566579700 0.107186455467534 0.935736517861006 1 1 1 + 6 0.035284804637025 0.998839484738157 0.972636511753832 1 1 1 + Force (eV/Angstrom) + 1 -0.405198233602769 0.131776648322744 -0.146998812250877 + 1 -0.145092196264898 -0.011034218578828 0.070139426253312 + 1 -0.198860656672090 -0.353512426294146 -0.306771341044141 + 1 -0.030195711461442 1.318388678837378 -0.410156882020832 + 6 0.786108500690274 -1.088027700662295 0.794270601280783 + Velocity (bohr/fs) + 1 0.023332664908573 0.043456513119904 -0.023530389048398 + 1 -0.008637368416109 0.044709247624537 -0.001698299481476 + 1 0.028578690054377 0.063679768713429 -0.007607184801485 + 1 0.057962897234945 -0.014324840735766 0.063087531336289 + 6 0.010755911528238 0.007829495185908 0.016825836054701 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6940000000E+03, Etot,Ep,Ek (eV) = -0.2193459253E+03 -0.2197020859E+03 0.3561605269E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6940000000E+03 0.55108E+03 0.30000E+03 0.43728E+03 0.10000E+03 0.30266E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.140542947557790 0.975626939362446 0.987099223058352 1 1 1 + 1 0.977091161115870 0.991970645028897 0.065457379963668 1 1 1 + 1 0.993164598122253 0.934718981594329 0.895789952283447 1 1 1 + 1 0.032305282611117 0.105797439522645 0.939271266458716 1 1 1 + 6 0.035822408596928 0.999297504853562 0.973494994452650 1 1 1 + Force (eV/Angstrom) + 1 -0.304803328845247 0.276074686067607 -0.287443862208984 + 1 -0.160543796614014 0.150499864676079 -0.071035060368451 + 1 -0.000130126548278 -0.057810384270877 -0.067241968660629 + 1 0.112474024787309 0.631264518219892 -0.105637183388739 + 6 0.359926017166687 -1.001160005496118 0.529450163770717 + Velocity (bohr/fs) + 1 0.029754053269885 0.039767828544661 -0.019601207366297 + 1 -0.005873138713988 0.043447893954322 -0.001690199197213 + 1 0.030378400318357 0.067399849975501 -0.004224537718803 + 1 0.057218756613961 -0.031957872844896 0.067752470378162 + 6 0.009886052822510 0.009415222392014 0.015821110617995 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6950000000E+03, Etot,Ep,Ek (eV) = -0.2193461690E+03 -0.2196814641E+03 0.3352951421E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6950000000E+03 0.51879E+03 0.30000E+03 0.43810E+03 0.10000E+03 0.30318E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.142263342474445 0.977599233463057 0.986199541855650 1 1 1 + 1 0.976857203919323 0.994197779646883 0.065401935702858 1 1 1 + 1 0.994772216115051 0.938313295982284 0.895598581238036 1 1 1 + 1 0.035279338984297 0.103804179865332 0.942907130519149 1 1 1 + 6 0.036331099408456 0.999835948962805 0.974310945991138 1 1 1 + Force (eV/Angstrom) + 1 -0.069122732475838 0.388690737130385 -0.395965487267265 + 1 -0.160419639581822 0.304136073734947 -0.203408002516437 + 1 0.209897237732184 0.248194928116808 0.214555850657787 + 1 0.227886707827494 -0.363189615809464 0.263157795893838 + 6 -0.202148866762590 -0.577609956063864 0.116115700699703 + Velocity (bohr/fs) + 1 0.033135911261690 0.033755564378920 -0.013420324006537 + 1 -0.002970284716754 0.039336080575375 0.000791915748810 + 1 0.028481226906938 0.065677976167490 -0.005556872318258 + 1 0.054140469800726 -0.034382392943645 0.066327824178344 + 6 0.009766297417497 0.010613534287518 0.015331115701977 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6960000000E+03, Etot,Ep,Ek (eV) = -0.2193429291E+03 -0.2196178332E+03 0.2749041631E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6960000000E+03 0.42535E+03 0.30000E+03 0.43797E+03 0.10000E+03 0.30360E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.144049901376684 0.979199474442972 0.985678877133539 1 1 1 + 1 0.976776799719608 0.996133796508411 0.065541192717076 1 1 1 + 1 0.996178921364468 0.941670039240481 0.895201838244763 1 1 1 + 1 0.038035263169820 0.102158563763829 0.946291101056417 1 1 1 + 6 0.036856029002121 0.000420792947486 0.975117569861376 1 1 1 + Force (eV/Angstrom) + 1 0.210102323589263 0.476589703103541 -0.472817304082728 + 1 -0.156418722719405 0.435910739903550 -0.293396467050290 + 1 0.366269095741208 0.466181198347475 0.422759437413923 + 1 0.291581796250851 -1.398821911920887 0.599643778937242 + 6 -0.707515640930850 0.022331250901376 -0.262836143107003 + Velocity (bohr/fs) + 1 0.031860865186528 0.025929804490404 -0.005562888192384 + 1 -0.000104738667696 0.032642957282041 0.005285109295771 + 1 0.023270269658915 0.059217023422174 -0.011320872272286 + 1 0.049442298440855 -0.018446427566817 0.058524483617177 + 6 0.010456747468504 0.011034999791623 0.015442478887072 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6970000000E+03, Etot,Ep,Ek (eV) = -0.2193396738E+03 -0.2195602141E+03 0.2205403916E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6970000000E+03 0.34124E+03 0.30000E+03 0.43700E+03 0.10000E+03 0.30394E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.145635351228233 0.980343525785747 0.985610791124267 1 1 1 + 1 0.976846118856119 0.997652561463389 0.065961287581902 1 1 1 + 1 0.997235035392980 0.944580555838030 0.894400431715757 1 1 1 + 1 0.040512086499906 0.101851894048005 0.949101095118437 1 1 1 + 6 0.037437793900068 0.001003843044700 0.975945307571797 1 1 1 + Force (eV/Angstrom) + 1 0.443161265503466 0.540343013126350 -0.517623411225173 + 1 -0.160965031584203 0.532036404097238 -0.315953136034083 + 1 0.415013388865001 0.520203893698905 0.443619283125484 + 1 0.310914058473184 -1.970538600424250 0.761710856061480 + 6 -1.007084639911835 0.382414505118692 -0.378811704820586 + Velocity (bohr/fs) + 1 0.025952625782933 0.016732472746906 0.003394844886286 + 1 0.002765740009743 0.023888660314832 0.010796182307674 + 1 0.016204203161470 0.050295970167024 -0.019156565215522 + 1 0.043993212024869 0.012026705906918 0.046212134925072 + 6 0.011758156769791 0.010727791226790 0.015929499965263 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6980000000E+03, Etot,Ep,Ek (eV) = -0.2193408971E+03 -0.2195551745E+03 0.2142774548E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6980000000E+03 0.33154E+03 0.30000E+03 0.43595E+03 0.10000E+03 0.30428E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.146796609000959 0.980970363094136 0.986038172043056 1 1 1 + 1 0.977069513036367 0.998662063434820 0.066683811444968 1 1 1 + 1 0.997893900370491 0.946993135480667 0.893174394695409 1 1 1 + 1 0.042691304215366 0.103431415500903 0.951181982788168 1 1 1 + 6 0.038100458722533 0.001556173475094 0.976803475533173 1 1 1 + Force (eV/Angstrom) + 1 0.574459555603518 0.576714614058165 -0.529912221235867 + 1 -0.180630057712772 0.583291095734600 -0.265174509851452 + 1 0.345203738791349 0.406664020522294 0.243788070705232 + 1 0.319229376524724 -1.715376927446204 0.672939124407222 + 6 -1.067536772205862 0.159473485715934 -0.135289393996340 + Velocity (bohr/fs) + 1 0.016749070688836 0.006629592379452 0.012868955189864 + 1 0.005855190578175 0.013801427546248 0.016052010603121 + 1 0.009328655734826 0.041913201520244 -0.025373607282513 + 1 0.038294075665928 0.045362822787901 0.033236889271562 + 6 0.013332827923497 0.010316489491098 0.016319711001199 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.6990000000E+03, Etot,Ep,Ek (eV) = -0.2193439961E+03 -0.2195844401E+03 0.2404439748E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.6990000000E+03 0.37203E+03 0.30000E+03 0.43531E+03 0.10000E+03 0.30465E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.147407996529919 0.981045171626394 0.986972782686589 1 1 1 + 1 0.977465805539739 0.999113241649826 0.067660159221223 1 1 1 + 1 0.998222337797191 0.949016458052176 0.891715004770477 1 1 1 + 1 0.044564956929122 0.106652888454209 0.952618735989652 1 1 1 + 6 0.038848879638248 0.002095693271261 0.977672511401108 1 1 1 + Force (eV/Angstrom) + 1 0.576222565135109 0.586441001137639 -0.508866838706958 + 1 -0.207945311519845 0.588770115096081 -0.151925704395619 + 1 0.202438006346666 0.208607441776822 -0.096949822803577 + 1 0.350488624590893 -0.830757486253023 0.429707953669277 + 6 -0.923678088941277 -0.545643673300038 0.325208803385338 + Velocity (bohr/fs) + 1 0.006342084044743 -0.003890206906708 0.022263869396099 + 1 0.009369539680281 0.003201084369503 0.019824343796350 + 1 0.004375680256472 0.036348570094036 -0.026701640157286 + 1 0.032237019449182 0.068390543789095 0.023264340634652 + 6 0.014844192158131 0.010609598899522 0.016175559102569 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7000000000E+03, Etot,Ep,Ek (eV) = -0.2193392892E+03 -0.2196019100E+03 0.2626207862E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7000000000E+03 0.40635E+03 0.30000E+03 0.43502E+03 0.10000E+03 0.30505E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.147467826269886 0.980558641326172 0.988394478504205 1 1 1 + 1 0.978061142411021 0.999000851614374 0.068781929635671 1 1 1 + 1 0.998357002425072 0.950840102467508 0.890348414803660 1 1 1 + 1 0.046103123421853 0.110669558940607 0.953644174565192 1 1 1 + 6 0.039671500362711 0.002679045065489 0.978515422982558 1 1 1 + Force (eV/Angstrom) + 1 0.452465150331280 0.571681766614446 -0.460020601410592 + 1 -0.232430792528991 0.550671575576473 -0.009185542836840 + 1 0.041348127870951 0.009780714591586 -0.453797386456270 + 1 0.369277311330230 0.177513748134436 0.151148706499629 + 6 -0.635211679678548 -1.306383283389737 0.772123780617635 + Velocity (bohr/fs) + 1 -0.002990331136505 -0.014504026687743 0.031328067719120 + 1 0.013482091231679 -0.007173253233942 0.021488195306552 + 1 0.002191920119049 0.034707334283485 -0.021931574815283 + 1 0.025977238805225 0.075020350019692 0.018185924039602 + 6 0.016183107070507 0.012132035631961 0.015491706616780 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7010000000E+03, Etot,Ep,Ek (eV) = -0.2193372860E+03 -0.2195970322E+03 0.2597461465E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7010000000E+03 0.40190E+03 0.30000E+03 0.43469E+03 0.10000E+03 0.30546E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.147093035901999 0.979517515609582 0.990272453335063 1 1 1 + 1 0.978885824837324 0.998357709155377 0.069923432142407 1 1 1 + 1 0.998453204716449 0.952672054472893 0.889405032309309 1 1 1 + 1 0.047301044363002 0.114554507194874 0.954534192771311 1 1 1 + 6 0.040553387042931 0.003373516156475 0.979304196127930 1 1 1 + Force (eV/Angstrom) + 1 0.227956517221036 0.540887126265288 -0.390110563978917 + 1 -0.234142172665231 0.479188348392946 0.125210050906501 + 1 -0.088981237978340 -0.123449152552701 -0.718524563365458 + 1 0.359991183297472 0.981893270198256 -0.078944713667990 + 6 -0.275731488206455 -1.879748743715327 1.060151861556039 + Velocity (bohr/fs) + 1 -0.009144193336104 -0.024566310093519 0.039016814701872 + 1 0.017701865337628 -0.016487501088211 0.020438847720363 + 1 0.002622722972217 0.035735373126181 -0.011328873465809 + 1 0.019381596666738 0.064534453752259 0.017532897477787 + 6 0.016874527645247 0.014550361291610 0.014100979815969 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7020000000E+03, Etot,Ep,Ek (eV) = -0.2193359223E+03 -0.2195930955E+03 0.2571732412E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7020000000E+03 0.39792E+03 0.30000E+03 0.43432E+03 0.10000E+03 0.30585E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.146500046525201 0.977958655035823 0.992523840338838 1 1 1 + 1 0.979934627155626 0.997255889647019 0.070945084120865 1 1 1 + 1 0.998634579470431 0.954622171482141 0.889149418471526 1 1 1 + 1 0.048154383274340 0.117499591386353 0.955499776521644 1 1 1 + 6 0.041457423456848 0.004218988985996 0.980007806415904 1 1 1 + Force (eV/Angstrom) + 1 0.016541364578240 0.486453455380221 -0.294248330388425 + 1 -0.216516083638027 0.386322762816406 0.251323739925897 + 1 -0.170516126200738 -0.173846740562466 -0.849901376857591 + 1 0.310241718065564 1.449744381648151 -0.235012412994275 + 6 0.055628040948010 -2.142759154880520 1.135504117733447 + Velocity (bohr/fs) + 1 -0.011355478403052 -0.033857772539512 0.045206285925145 + 1 0.021777703807584 -0.024315347208639 0.017033404929849 + 1 0.004969666193561 0.038424173389287 0.002856267258957 + 1 0.013319883594809 0.042542263111638 0.020372385087010 + 6 0.017041589716044 0.017603509743891 0.012434441471259 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7030000000E+03, Etot,Ep,Ek (eV) = -0.2193358277E+03 -0.2196131900E+03 0.2773623190E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7030000000E+03 0.42915E+03 0.30000E+03 0.43427E+03 0.10000E+03 0.30628E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.145891223824569 0.975934163283190 0.995056880593187 1 1 1 + 1 0.981190677748463 0.995784283632909 0.071726170084206 1 1 1 + 1 0.998979171535303 0.956738693852181 0.889707326617513 1 1 1 + 1 0.048710760132432 0.119056986420675 0.956690313154319 1 1 1 + 6 0.042356991225195 0.005236591393330 0.980620200738731 1 1 1 + Force (eV/Angstrom) + 1 -0.143083912727912 0.402773011226041 -0.179918314764030 + 1 -0.153154359429015 0.277362663939373 0.311991178436969 + 1 -0.175481439886545 -0.118681220846592 -0.789780006719776 + 1 0.226855054240029 1.572559250625163 -0.320664389180892 + 6 0.240637422840672 -2.134928420359391 0.985210509358850 + Velocity (bohr/fs) + 1 -0.010211003673874 -0.041900104817696 0.049494738708272 + 1 0.025121073183346 -0.030317843682376 0.011938678309732 + 1 0.008098933594402 0.041069851576634 0.017685855684736 + 1 0.008462278844349 0.015207977674692 0.025398031140289 + 6 0.016816719444802 0.020850343691499 0.010824784823053 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7040000000E+03, Etot,Ep,Ek (eV) = -0.2193375307E+03 -0.2196585321E+03 0.3210014274E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7040000000E+03 0.49668E+03 0.30000E+03 0.43489E+03 0.10000E+03 0.30678E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.145419360436744 0.973524138916981 0.997762137893335 1 1 1 + 1 0.982593327042866 0.994047187256345 0.072208619418271 1 1 1 + 1 0.999491733688209 0.958968817382131 0.891021208827438 1 1 1 + 1 0.049049992297293 0.119109134427519 0.958187788376710 1 1 1 + 6 0.043237228394532 0.006425694329232 0.981153452303657 1 1 1 + Force (eV/Angstrom) + 1 -0.173632721550131 0.269088057755607 -0.038981712587183 + 1 -0.053528382624868 0.161392841996232 0.313123487004416 + 1 -0.107783573968993 0.024834439667457 -0.553853386961369 + 1 0.115074645619407 1.339273789464173 -0.334741086949297 + 6 0.219108242010917 -1.799448919927338 0.621260275876851 + Velocity (bohr/fs) + 1 -0.007346558556070 -0.047976543345383 0.051474511940147 + 1 0.026990350977233 -0.034286031427713 0.006285023093382 + 1 0.010660835932853 0.041918619607978 0.029837930120046 + 1 0.005369801994729 -0.011127190841340 0.031325642175188 + 6 0.016467765061003 0.023836599626851 0.009605447555055 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7050000000E+03, Etot,Ep,Ek (eV) = -0.2193401211E+03 -0.2197021414E+03 0.3620203032E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7050000000E+03 0.56014E+03 0.30000E+03 0.43615E+03 0.10000E+03 0.30734E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.145113697551624 0.970856544606170 0.000504708323004 1 1 1 + 1 0.984047213477490 0.992155606337736 0.072391348282116 1 1 1 + 1 0.000107465819775 0.961175169492039 0.892865237144132 1 1 1 + 1 0.049279075500716 0.117879335258273 0.960005676344061 1 1 1 + 6 0.044099864421385 0.007759348453809 0.981636797527615 1 1 1 + Force (eV/Angstrom) + 1 -0.079328454153747 0.079407477055689 0.124858525765853 + 1 0.067473291783380 0.043592461383910 0.264352173560475 + 1 0.017959031152774 0.228374910584628 -0.183579351369245 + 1 -0.017802998111180 0.721567362408466 -0.275405269098310 + 6 0.014409588013791 -1.078270260678424 0.075081714705725 + Velocity (bohr/fs) + 1 -0.005058729859006 -0.051128402847623 0.050697825806174 + 1 0.026864230582425 -0.036139957265322 0.001062224043606 + 1 0.011473226080012 0.039628546373381 0.036507411222087 + 1 0.004490058824810 -0.029765827834646 0.036843921171522 + 6 0.016290521257064 0.026020834955620 0.009076912739362 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7060000000E+03, Etot,Ep,Ek (eV) = -0.2193412157E+03 -0.2197052749E+03 0.3640592275E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7060000000E+03 0.56330E+03 0.30000E+03 0.43742E+03 0.10000E+03 0.30790E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.144883967525480 0.968112941795998 0.003127764702764 1 1 1 + 1 0.985436514764146 0.990222298900466 0.072321040369572 1 1 1 + 1 0.000706007643090 0.963162922108686 0.894884986835295 1 1 1 + 1 0.049525199658224 0.115958854878154 0.962087181063848 1 1 1 + 6 0.044961342914366 0.009179620901456 0.982114111376639 1 1 1 + Force (eV/Angstrom) + 1 0.072230901712599 -0.150672378203171 0.298372393389890 + 1 0.192006165022708 -0.072664526884901 0.183472985995994 + 1 0.159993098552869 0.433258488796089 0.227597606267261 + 1 -0.160792591945461 -0.272982715484373 -0.148728663444801 + 6 -0.258066719253565 0.058393645915673 -0.556142915917726 + Velocity (bohr/fs) + 1 -0.004994538252889 -0.050483869608540 0.046870045358701 + 1 0.024517449318749 -0.035877024008663 -0.002987991363757 + 1 0.009863793375916 0.033644608823173 0.036109301802845 + 1 0.006105311105970 -0.033822912189347 0.040679868642792 + 6 0.016475460954359 0.026794937775646 0.009442045959473 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7070000000E+03, Etot,Ep,Ek (eV) = -0.2193384818E+03 -0.2196555780E+03 0.3170962000E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7070000000E+03 0.49063E+03 0.30000E+03 0.43795E+03 0.10000E+03 0.30839E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.144585098387374 0.965513561945515 0.005465220296383 1 1 1 + 1 0.986642028566138 0.988358545639327 0.072075112895041 1 1 1 + 1 0.001151404752833 0.964735961542265 0.896686881065586 1 1 1 + 1 0.049925233800982 0.114299672392454 0.964311048227824 1 1 1 + 6 0.045843552115851 0.010595202540247 0.982636100636385 1 1 1 + Force (eV/Angstrom) + 1 0.195292685294496 -0.381259051441948 0.452746705218944 + 1 0.299461043890171 -0.186361493328242 0.093937715952394 + 1 0.251522574953762 0.554912556429016 0.540452034972998 + 1 -0.291633302780201 -1.414261529857584 0.000838173371076 + 6 -0.447491741699627 1.424456981187584 -1.084301179901084 + Velocity (bohr/fs) + 1 -0.007414072150900 -0.045672981193644 0.040076782226806 + 1 0.020072526966186 -0.033534343711258 -0.005496946198522 + 1 0.006141967824939 0.024707403069828 0.029162915642559 + 1 0.010197136432003 -0.018563156249693 0.042017418194702 + 6 0.017010991219894 0.025669430203943 0.010687169518820 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7080000000E+03, Etot,Ep,Ek (eV) = -0.2193344381E+03 -0.2195976528E+03 0.2632146804E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7080000000E+03 0.40726E+03 0.30000E+03 0.43764E+03 0.10000E+03 0.30880E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.144099295921376 0.963279121637791 0.007369308669046 1 1 1 + 1 0.987560899530359 0.986673176807111 0.071739268638265 1 1 1 + 1 0.001356045523416 0.965777841036564 0.897971456906242 1 1 1 + 1 0.050604418101006 0.113994215029066 0.966534113095813 1 1 1 + 6 0.046761708691262 0.011896356396418 0.983245192687825 1 1 1 + Force (eV/Angstrom) + 1 0.220893051303488 -0.565498192703332 0.561560642949563 + 1 0.379490893608517 -0.295471958236470 0.009621739118088 + 1 0.235723834004557 0.524603696060505 0.644465959526983 + 1 -0.376876304280319 -2.138908161761042 0.083403058201722 + 6 -0.452069628941448 2.480380630469298 -1.297757676342816 + Velocity (bohr/fs) + 1 -0.011178134635383 -0.037110329686820 0.030903194808398 + 1 0.013931957283054 -0.029176550881478 -0.006433557488785 + 1 0.001735219185135 0.014944053992563 0.018446293283649 + 1 0.016243263704460 0.013572382191743 0.041255524569991 + 6 0.017693772826728 0.022705595399642 0.012495190657254 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7090000000E+03, Etot,Ep,Ek (eV) = -0.2193355603E+03 -0.2195887679E+03 0.2532076113E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7090000000E+03 0.39178E+03 0.30000E+03 0.43718E+03 0.10000E+03 0.30919E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.143402055566005 0.961585973795372 0.008735873582283 1 1 1 + 1 0.988116523424982 0.985270632476841 0.071394214493721 1 1 1 + 1 0.001335052442491 0.966317572103842 0.898639152670994 1 1 1 + 1 0.051644346796843 0.115736111462529 0.968677344911159 1 1 1 + 6 0.047716180385986 0.012998259268284 0.983958534664144 1 1 1 + Force (eV/Angstrom) + 1 0.118959531167047 -0.664779546543830 0.605863427860365 + 1 0.424424785900091 -0.395740789026429 -0.058509585518633 + 1 0.104053154105781 0.334463360054058 0.524979588102340 + 1 -0.392974090834383 -1.913773472100486 0.035724742193691 + 6 -0.251906845467729 2.646233479316471 -1.111025063013701 + Velocity (bohr/fs) + 1 -0.014251825642644 -0.025983465220854 0.020344790802683 + 1 0.006661191891955 -0.022925092116851 -0.005991406563365 + 1 -0.001337788132441 0.007174489124704 0.007869606659406 + 1 0.023205936223231 0.050225601074888 0.040178110221310 + 6 0.018228102338929 0.018814412503470 0.014323495654521 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7100000000E+03, Etot,Ep,Ek (eV) = -0.2193395248E+03 -0.2196132361E+03 0.2737113169E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7100000000E+03 0.42351E+03 0.30000E+03 0.43705E+03 0.10000E+03 0.30962E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.142590947653270 0.960529150107968 0.009522508598772 1 1 1 + 1 0.988265889719384 0.984246889546962 0.071105165475626 1 1 1 + 1 0.001214460124937 0.966537156265163 0.898804340206460 1 1 1 + 1 0.053060428621325 0.119309863725273 0.970786381155194 1 1 1 + 6 0.048690887961566 0.013887588062214 0.984761126183325 1 1 1 + Force (eV/Angstrom) + 1 -0.098735062553396 -0.663391558785529 0.580331047782144 + 1 0.424674111471788 -0.484335118627307 -0.097706836741844 + 1 -0.095758623112738 0.046440240691550 0.267309306018143 + 1 -0.344252211787828 -0.870881709819572 -0.087978830405201 + 6 0.114872056494412 1.979362517111181 -0.666592756103497 + Velocity (bohr/fs) + 1 -0.014434739560357 -0.013971234644646 0.009616623706993 + 1 -0.001018219063688 -0.014965519223809 -0.004578555706685 + 1 -0.001412805438879 0.003729524947194 0.000703996113479 + 1 0.029873550281698 0.075410548997814 0.040650706074078 + 6 0.018332113956659 0.015303510446000 0.015672736284994 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7110000000E+03, Etot,Ep,Ek (eV) = -0.2193399179E+03 -0.2196143126E+03 0.2743947173E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7110000000E+03 0.42456E+03 0.30000E+03 0.43692E+03 0.10000E+03 0.31004E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.141874348522546 0.960107321999598 0.009753653204148 1 1 1 + 1 0.988008759760187 0.983686750133024 0.070909641026168 1 1 1 + 1 0.001185527554218 0.966712288025578 0.898713660410924 1 1 1 + 1 0.054806027199018 0.123717220257280 0.972979630361568 1 1 1 + 6 0.049656367771840 0.014617913062539 0.985617265638316 1 1 1 + Force (eV/Angstrom) + 1 -0.386322124712311 -0.572575779055722 0.494874886250907 + 1 0.373232145320568 -0.554540929366188 -0.102812590536405 + 1 -0.293573157084948 -0.249926792838586 -0.007532113336046 + 1 -0.258623346623633 0.353443685342170 -0.186238318985386 + 6 0.560831994638409 1.031045955208656 -0.206484776532874 + Velocity (bohr/fs) + 1 -0.010047790655428 -0.002792912373338 -0.000107742035258 + 1 -0.008234634099619 -0.005569727839307 -0.002765020096844 + 1 0.002108384787000 0.005569895795302 -0.001645477929750 + 1 0.035326070809617 0.080090356316299 0.043130777815749 + 6 0.017819243670279 0.013018561802095 0.016335416231109 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7120000000E+03, Etot,Ep,Ek (eV) = -0.2193373557E+03 -0.2195824763E+03 0.2451206038E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7120000000E+03 0.37927E+03 0.30000E+03 0.43635E+03 0.10000E+03 0.31042E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.141527535286783 0.960233560992094 0.009511105672834 1 1 1 + 1 0.987394373578639 0.983657414938522 0.070812528351167 1 1 1 + 1 0.001437601961058 0.967126648649299 0.898630190322244 1 1 1 + 1 0.056799178944318 0.127786261996677 0.975351146094907 1 1 1 + 6 0.050576795493903 0.015265413306487 0.986489992182587 1 1 1 + Force (eV/Angstrom) + 1 -0.660884449252175 -0.431258805553886 0.371053533558167 + 1 0.268322244325219 -0.598119236379673 -0.075354299395333 + 1 -0.434609882343119 -0.485977227859484 -0.209288353990914 + 1 -0.162002016481910 1.294029006448388 -0.212797464970835 + 6 0.983651855409205 0.225880699767548 0.119210658609417 + Velocity (bohr/fs) + 1 -0.000576656419104 0.006285957391497 -0.007939362373556 + 1 -0.014036973289714 0.004855148617793 -0.001153645060663 + 1 0.008694209863449 0.012225550886060 0.000315487368111 + 1 0.039130286115575 0.065190301826041 0.046739732886226 + 6 0.016646955487081 0.012064534173557 0.016401658695954 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7130000000E+03, Etot,Ep,Ek (eV) = -0.2193350957E+03 -0.2195543871E+03 0.2192913805E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7130000000E+03 0.33930E+03 0.30000E+03 0.43538E+03 0.10000E+03 0.31076E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.141813317835470 0.960772599079363 0.008913387277081 1 1 1 + 1 0.986523150485847 0.984200596933615 0.070787544491107 1 1 1 + 1 0.002105683099122 0.968006184608936 0.898747050156016 1 1 1 + 1 0.058947398330890 0.130616664673888 0.977926350656807 1 1 1 + 6 0.051418205666000 0.015894768370938 0.987353142438133 1 1 1 + Force (eV/Angstrom) + 1 -0.821374818607083 -0.301023219481362 0.240377855138417 + 1 0.124633909340767 -0.603334947888040 -0.034159054488505 + 1 -0.490918316147478 -0.626378576608698 -0.289819320418546 + 1 -0.073015206300962 1.805041682385293 -0.174336472556771 + 6 1.253438154685684 -0.273757475499987 0.251805015011121 + Velocity (bohr/fs) + 1 0.012829176630419 0.012908854468718 -0.013469263448111 + 1 -0.017590943034451 0.015721327403240 -0.000163185583907 + 1 0.017064861867879 0.022285907079957 0.004829511535106 + 1 0.041255826309998 0.037161720616239 0.050241045407479 + 6 0.014948968043895 0.012100873419474 0.016120051808350 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7140000000E+03, Etot,Ep,Ek (eV) = -0.2193350669E+03 -0.2195648472E+03 0.2297803332E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7140000000E+03 0.35553E+03 0.30000E+03 0.43458E+03 0.10000E+03 0.31112E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.142885316867678 0.961599775312235 0.008085580220583 1 1 1 + 1 0.985532628345034 0.985321288575178 0.070795257532745 1 1 1 + 1 0.003243669161801 0.969485287478463 0.899141323810853 1 1 1 + 1 0.061165507562440 0.131719289128557 0.980668429348882 1 1 1 + 6 0.052158926136276 0.016546114595045 0.988196064992947 1 1 1 + Force (eV/Angstrom) + 1 -0.786231667707659 -0.231579554390914 0.124850679570142 + 1 -0.032870936017977 -0.558492391595903 -0.003153368018292 + 1 -0.454702846282136 -0.659865938127366 -0.234105064154827 + 1 -0.001302638914379 1.887591220517563 -0.090651176318976 + 6 1.267730949962414 -0.439665045768518 0.198253135382964 + Velocity (bohr/fs) + 1 0.027368673621382 0.017725814647727 -0.016772459364907 + 1 -0.018420864713585 0.026229113512743 0.000174275019407 + 1 0.025617238436883 0.033918945644337 0.009567982720588 + 1 0.041927970952410 0.003764850525498 0.052637643801595 + 6 0.013035359980507 0.012642372633781 0.015778450404462 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7150000000E+03, Etot,Ep,Ek (eV) = -0.2193372309E+03 -0.2196149213E+03 0.2776904100E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7150000000E+03 0.42966E+03 0.30000E+03 0.43453E+03 0.10000E+03 0.31154E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.144709893508810 0.962648618509790 0.007138266624522 1 1 1 + 1 0.984573570124395 0.986976566759019 0.070805988964839 1 1 1 + 1 0.004816894855342 0.971596011217924 0.899759681837580 1 1 1 + 1 0.063384863674420 0.131015119293822 0.983497278961441 1 1 1 + 6 0.052797808752913 0.017232779468257 0.989023061712878 1 1 1 + Force (eV/Angstrom) + 1 -0.546799678636835 -0.232831455037015 0.031119776446615 + 1 -0.173305431857880 -0.459795032040086 -0.001422959683620 + 1 -0.334797302070265 -0.594010736520544 -0.051359786481343 + 1 0.040587604748810 1.552353289711693 0.017421484276042 + 6 1.008833124810985 -0.267591316266748 0.003996773455935 + Velocity (bohr/fs) + 1 0.039424861136191 0.021926035616993 -0.018183085656378 + 1 -0.016556166663498 0.035438697486138 0.000215664192328 + 1 0.032757627038852 0.045259243343604 0.012149780798776 + 1 0.041572670294318 -0.027346657969476 0.053299946980993 + 6 0.011307411084785 0.013179191633656 0.015624939457632 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7160000000E+03, Etot,Ep,Ek (eV) = -0.2193403025E+03 -0.2196707984E+03 0.3304959231E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7160000000E+03 0.51137E+03 0.30000E+03 0.43530E+03 0.10000E+03 0.31206E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.147057864477099 0.963920326986005 0.006161165310780 1 1 1 + 1 0.983780399126158 0.989071958792276 0.070818082447892 1 1 1 + 1 0.006710587102718 0.974275319508384 0.900427201233523 1 1 1 + 1 0.065565369503730 0.128825043491470 0.986309452803334 1 1 1 + 6 0.053355650987825 0.017940940168562 0.989849737368762 1 1 1 + Force (eV/Angstrom) + 1 -0.176427568188944 -0.265201597194248 -0.050407472238685 + 1 -0.269756802584780 -0.312087775727824 -0.037129067967833 + 1 -0.154414742400714 -0.453039437029957 0.222178784655570 + 1 0.035100471538462 0.794221930238752 0.130151666472969 + 6 0.563932563610930 0.230019053429007 -0.261207302007531 + Velocity (bohr/fs) + 1 0.045965865087420 0.026430340697844 -0.018008644089167 + 1 -0.012549028051327 0.042419751529186 0.000564336018926 + 1 0.037182153257849 0.054728963065016 0.010604861484817 + 1 0.040888133023040 -0.048569527894410 0.051965267505930 + 6 0.010113656529553 0.013207709587883 0.015820166402352 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7170000000E+03, Etot,Ep,Ek (eV) = -0.2193412658E+03 -0.2196887355E+03 0.3474697397E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7170000000E+03 0.53763E+03 0.30000E+03 0.43632E+03 0.10000E+03 0.31259E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.149574711163409 0.965445885303299 0.005232313815111 1 1 1 + 1 0.983245438192230 0.991466079917324 0.070865715716915 1 1 1 + 1 0.008752084484880 0.977388275221445 0.900882052041596 1 1 1 + 1 0.067712277310947 0.125874741834878 0.988997046023542 1 1 1 + 6 0.053868192063310 0.018630623252068 0.990697396018705 1 1 1 + Force (eV/Angstrom) + 1 0.208195629487761 -0.274024992958317 -0.130148083159255 + 1 -0.309594169932608 -0.131109064440168 -0.103427867289260 + 1 0.034420250182474 -0.290392511583990 0.502643707481445 + 1 -0.038671427490544 -0.315419525926137 0.215143641683257 + 6 0.103926735247454 1.006572137654531 -0.480407174417563 + Velocity (bohr/fs) + 1 0.045678548735070 0.031307207923568 -0.016375665510915 + 1 -0.007309268325713 0.046428107540985 0.001835559514618 + 1 0.038267406131230 0.061452702159050 0.004049429833402 + 1 0.040920429423784 -0.052899907359802 0.048842351458583 + 6 0.009606740536831 0.012269116904826 0.016383063765879 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7180000000E+03, Etot,Ep,Ek (eV) = -0.2193381583E+03 -0.2196582651E+03 0.3201068031E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7180000000E+03 0.49529E+03 0.30000E+03 0.43691E+03 0.10000E+03 0.31309E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.151892273878514 0.967233739178577 0.004428039511194 1 1 1 + 1 0.983006819481230 0.993985698081321 0.071012349700685 1 1 1 + 1 0.010760634949938 0.980779193411716 0.900855774430331 1 1 1 + 1 0.069896201244110 0.123226358407198 0.991478704664817 1 1 1 + 6 0.054372384620007 0.019239447580777 0.991583646165934 1 1 1 + Force (eV/Angstrom) + 1 0.504935088321948 -0.217678794480789 -0.211668195738193 + 1 -0.287835361994587 0.063175311471850 -0.190636609585477 + 1 0.184879799792836 -0.152993741448966 0.691334008882442 + 1 -0.153447826302154 -1.484152993555199 0.260646408080230 + 6 -0.246849719138080 1.784702992247881 -0.542859643274894 + Velocity (bohr/fs) + 1 0.039228859701079 0.035754269937049 -0.013284214461919 + 1 -0.001906002690924 0.047042513246159 0.004495134238324 + 1 0.036284015019115 0.065462771256610 -0.006749130362846 + 1 0.042657992276512 -0.036624233272421 0.044539216297239 + 6 0.009715221389588 0.010150494006478 0.017159739804675 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7190000000E+03, Etot,Ep,Ek (eV) = -0.2193351091E+03 -0.2196249690E+03 0.2898599572E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7190000000E+03 0.44849E+03 0.30000E+03 0.43703E+03 0.10000E+03 0.31354E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.153726514874286 0.969229954270265 0.003826373104131 1 1 1 + 1 0.983043715554728 0.996444845105826 0.071341460236479 1 1 1 + 1 0.012592219256825 0.984316556560705 0.900167754845624 1 1 1 + 1 0.072227004784080 0.121998599913672 0.993710873672662 1 1 1 + 6 0.054896406814507 0.019704905273122 0.992513504667837 1 1 1 + Force (eV/Angstrom) + 1 0.654726352506787 -0.088004564945721 -0.290572197482609 + 1 -0.224231376141992 0.242950425781612 -0.272134621863460 + 1 0.249017641219557 -0.085972491161503 0.683460394045776 + 1 -0.221377632732695 -2.121925545123953 0.260852187482376 + 6 -0.456161653827307 2.046990005370682 -0.376648146385713 + Velocity (bohr/fs) + 1 0.028740662388491 0.038518928031181 -0.008741857393733 + 1 0.002725225698416 0.044273854203326 0.008680524745537 + 1 0.032359764531393 0.067624027042500 -0.019183030856984 + 1 0.046047984591277 -0.004010177215400 0.039822684406182 + 6 0.010248818374209 0.007242177145404 0.017857661065649 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7200000000E+03, Etot,Ep,Ek (eV) = -0.2193370224E+03 -0.2196332035E+03 0.2961811257E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7200000000E+03 0.45827E+03 0.30000E+03 0.43724E+03 0.10000E+03 0.31400E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.154934054589624 0.971310406957285 0.003502841168856 1 1 1 + 1 0.983295244947937 0.998671441015906 0.071931056875084 1 1 1 + 1 0.014185444936470 0.987936212212641 0.898825529878112 1 1 1 + 1 0.074769710052707 0.122801939528570 0.995693356075908 1 1 1 + 6 0.055457072843993 0.020005926600974 0.993473619620296 1 1 1 + Force (eV/Angstrom) + 1 0.636739056811162 0.101428224106735 -0.358800036653530 + 1 -0.149360626494724 0.382104247612904 -0.317671966272468 + 1 0.220449487309358 -0.085348644352696 0.447466175620397 + 1 -0.139999556764696 -1.829992223400091 0.243843181250695 + 6 -0.563337115193972 1.425195460644659 -0.011107880251519 + Velocity (bohr/fs) + 1 0.017060405066467 0.038397521919896 -0.002868812140052 + 1 0.006104062400323 0.038620741566390 0.014014847035509 + 1 0.028113815065085 0.069173487781494 -0.029411344562258 + 1 0.049316348213860 0.031731714219553 0.035258124075333 + 6 0.011022634403215 0.004606732306303 0.018151974151523 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7210000000E+03, Etot,Ep,Ek (eV) = -0.2193402384E+03 -0.2196576609E+03 0.3174225850E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7210000000E+03 0.49114E+03 0.30000E+03 0.43778E+03 0.10000E+03 0.31449E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.155532110387480 0.973293772979507 0.003522751102889 1 1 1 + 1 0.983689741697680 0.000532288365048 0.072824727768923 1 1 1 + 1 0.015567657304312 0.991637563224011 0.897054992190122 1 1 1 + 1 0.077446422301728 0.125356939917768 0.997442432822991 1 1 1 + 6 0.056062992200052 0.020192460823552 0.994434626877768 1 1 1 + Force (eV/Angstrom) + 1 0.466637327606596 0.319559306171390 -0.408758862000535 + 1 -0.098741098499519 0.464025142485369 -0.300434465156144 + 1 0.130525698750705 -0.112350112612451 0.048461667206559 + 1 0.072092903710098 -0.871599266582467 0.223722441500983 + 6 -0.571101858204109 0.179051767702068 0.437166873252486 + Velocity (bohr/fs) + 1 0.007081260445126 0.034590031105560 0.004073135651506 + 1 0.008347941306458 0.030968187395934 0.019605118458494 + 1 0.024939529128157 0.070961512715756 -0.033896609731252 + 1 0.049930508822292 0.056165418408851 0.031029372186767 + 6 0.011883691903450 0.003389082753890 0.017828588495645 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7220000000E+03, Etot,Ep,Ek (eV) = -0.2193397564E+03 -0.2196492052E+03 0.3094488287E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7220000000E+03 0.47880E+03 0.30000E+03 0.43819E+03 0.10000E+03 0.31497E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.155683502919700 0.974971258192770 0.003933923281405 1 1 1 + 1 0.984178753007015 0.001948972821044 0.074005973255228 1 1 1 + 1 0.016824931028362 0.995446455285411 0.895238067200362 1 1 1 + 1 0.080054127529890 0.128746231418512 0.998977363400435 1 1 1 + 6 0.056714788630779 0.020364611672661 0.995360516166357 1 1 1 + Force (eV/Angstrom) + 1 0.190628962037519 0.537191331250589 -0.432868097106925 + 1 -0.092888980431959 0.487757922157572 -0.204928624635005 + 1 0.033529115332741 -0.111504395658130 -0.386304240773531 + 1 0.317119056176989 0.186347142348669 0.199966008908870 + 6 -0.441949916729494 -1.105503641777919 0.820886819145245 + Velocity (bohr/fs) + 1 0.001136819861007 0.026841416366291 0.011684968984866 + 1 0.010081079969259 0.022360081418365 0.024175717784829 + 1 0.023455786373929 0.072986095209743 -0.030841097624520 + 1 0.046410402273955 0.062362968171907 0.027197453740131 + 6 0.012652614559835 0.004092274687071 0.016873705427505 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7230000000E+03, Etot,Ep,Ek (eV) = -0.2193371890E+03 -0.2196064011E+03 0.2692120755E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7230000000E+03 0.41654E+03 0.30000E+03 0.43797E+03 0.10000E+03 0.31538E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.155652426220097 0.976134546148136 0.004759434961725 1 1 1 + 1 0.984756677253414 0.002898777468113 0.075383375549587 1 1 1 + 1 0.018050110825797 0.999362078880168 0.893790910987133 1 1 1 + 1 0.082358287746009 0.131957152227031 0.000320887364496 1 1 1 + 6 0.057402087256144 0.020625568524392 0.996220462952127 1 1 1 + Force (eV/Angstrom) + 1 -0.090192430692856 0.707093730550911 -0.426180745870300 + 1 -0.127196056430468 0.466476227826038 -0.050215418619453 + 1 -0.035707916968663 -0.062038730959335 -0.739553483342873 + 1 0.496280122943879 0.967943475620658 0.159145727842124 + 6 -0.235774672569091 -2.081057309967632 1.051776001883978 + Velocity (bohr/fs) + 1 0.000228452883330 0.015587867026966 0.019454369129667 + 1 0.012071570651187 0.013729807361581 0.026483288748706 + 1 0.023475491867841 0.074555652056357 -0.020658627516697 + 1 0.039053866319444 0.051923345596650 0.023949579300486 + 6 0.013167018467310 0.006510925907449 0.015452324105752 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7240000000E+03, Etot,Ep,Ek (eV) = -0.2193351005E+03 -0.2195655764E+03 0.2304759100E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7240000000E+03 0.35661E+03 0.30000E+03 0.43716E+03 0.10000E+03 0.31574E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.155707681331614 0.976621006991495 0.005992885039682 1 1 1 + 1 0.985456353024135 0.003402073053571 0.076808843829110 1 1 1 + 1 0.019309470089508 0.003337085684384 0.893051652223250 1 1 1 + 1 0.084187410738850 0.134241561656810 0.001512077714625 1 1 1 + 6 0.058108325851853 0.021053698394777 0.996995919720088 1 1 1 + Force (eV/Angstrom) + 1 -0.259832176965405 0.787348677488355 -0.382893638616835 + 1 -0.174721894314527 0.417383286217174 0.127707117914493 + 1 -0.054915924023012 0.039778426661845 -0.930000538105945 + 1 0.581761826246045 1.394764067039079 0.099838874704947 + 6 -0.086947841014775 -2.638624560884193 1.078884446172213 + Velocity (bohr/fs) + 1 0.003394141609478 0.002071847354350 0.026771790823879 + 1 0.014802173677328 0.005736014817036 0.025782439169959 + 1 0.024295111018812 0.074756978456883 -0.005558865306387 + 1 0.029303851119947 0.030554571895211 0.021607273592283 + 6 0.013411970066587 0.010093240662947 0.013835118418825 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7250000000E+03, Etot,Ep,Ek (eV) = -0.2193348776E+03 -0.2195593402E+03 0.2244625677E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7250000000E+03 0.34730E+03 0.30000E+03 0.43626E+03 0.10000E+03 0.31609E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.156011646698001 0.976353821028918 0.007592839280289 1 1 1 + 1 0.986323271849098 0.003505851132361 0.078112071398432 1 1 1 + 1 0.020621394642168 0.007274016747755 0.893202586019668 1 1 1 + 1 0.085459673785518 0.135190908852775 0.002607702718446 1 1 1 + 6 0.058821549038029 0.021693791112520 0.997684708826960 1 1 1 + Force (eV/Angstrom) + 1 -0.236873736938734 0.748844282887673 -0.298437381746129 + 1 -0.200857777235421 0.355585791327283 0.285709328935066 + 1 -0.014872462508727 0.183551518581381 -0.914556839435238 + 1 0.570512668656819 1.477372371251169 0.022478146301539 + 6 -0.115835765768438 -2.764102332435147 0.898215518368188 + Velocity (bohr/fs) + 1 0.007886443800394 -0.011821772206819 0.032933877382217 + 1 0.018198987232668 -0.001254863655238 0.022043422665514 + 1 0.024926290380565 0.072737140210087 0.011123660341975 + 1 0.018882462742865 0.004578426950757 0.020501015329451 + 6 0.013565886098776 0.014193997620612 0.012334467618649 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7260000000E+03, Etot,Ep,Ek (eV) = -0.2193364959E+03 -0.2195903876E+03 0.2538916897E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7260000000E+03 0.39284E+03 0.30000E+03 0.43582E+03 0.10000E+03 0.31648E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.156542346598094 0.975369844503179 0.009478456513615 1 1 1 + 1 0.987382450884295 0.003269264003801 0.079141819213061 1 1 1 + 1 0.021947555052696 0.011035253078082 0.894228929733692 1 1 1 + 1 0.086185844531820 0.134726121497422 0.003681811736214 1 1 1 + 6 0.059544077405056 0.022555926408604 0.998301343553995 1 1 1 + Force (eV/Angstrom) + 1 -0.029904446089845 0.593748334819484 -0.173974255156497 + 1 -0.183086387610186 0.291778096831095 0.392072258337299 + 1 0.084236531085109 0.356108265069917 -0.688717144120515 + 1 0.461451825531983 1.221330201484938 -0.075323280334064 + 6 -0.335325873283970 -2.464114804064880 0.534107490691629 + Velocity (bohr/fs) + 1 0.010299236123900 -0.023964433667455 0.037206457538937 + 1 0.021671450846738 -0.007109745048204 0.015913437851092 + 1 0.024298948630620 0.067856355100462 0.025623973358896 + 1 0.009549180757648 -0.019829149324795 0.020978956712367 + 6 0.013908325068375 0.018162298854791 0.011247311324984 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7270000000E+03, Etot,Ep,Ek (eV) = -0.2193395252E+03 -0.2196316353E+03 0.2921100918E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7270000000E+03 0.45197E+03 0.30000E+03 0.43599E+03 0.10000E+03 0.31693E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.157101670906817 0.973817534596232 0.011530601164162 1 1 1 + 1 0.988616879431148 0.002753388121725 0.079796277129275 1 1 1 + 1 0.023193084613881 0.014455624091414 0.895914510569336 1 1 1 + 1 0.086470315553021 0.133092282066845 0.004828019877609 1 1 1 + 6 0.060293542770984 0.023616006041987 0.998875072993858 1 1 1 + Force (eV/Angstrom) + 1 0.260047134059629 0.362510691203655 -0.020847336659100 + 1 -0.112723214204837 0.232838581519690 0.431102326188860 + 1 0.221680558004236 0.517340303032208 -0.290330665497369 + 1 0.259729084825768 0.630558442610712 -0.189701527923921 + 6 -0.631084822466818 -1.736982419654867 0.064982594658642 + Velocity (bohr/fs) + 1 0.008217782143891 -0.032613021085957 0.038968460847639 + 1 0.024346808810332 -0.011854477469492 0.008468491281990 + 1 0.021532176641230 0.059956721119267 0.034478666844601 + 1 0.003026684260310 -0.036577980333900 0.023375891182960 + 6 0.014641846392480 0.021350999488780 0.010792592275830 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7280000000E+03, Etot,Ep,Ek (eV) = -0.2193404337E+03 -0.2196447730E+03 0.3043392736E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7280000000E+03 0.47089E+03 0.30000E+03 0.43634E+03 0.10000E+03 0.31740E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.157412079204653 0.971918230997221 0.013602700796707 1 1 1 + 1 0.989959206159289 0.002014640139550 0.080038085732099 1 1 1 + 1 0.024226422487628 0.017380799166644 0.897877994683381 1 1 1 + 1 0.086506174998710 0.130854874776415 0.006155809514838 1 1 1 + 6 0.061093703691662 0.024815618879502 0.999443582329279 1 1 1 + Force (eV/Angstrom) + 1 0.516990768113936 0.106898359112618 0.140188271792249 + 1 0.003147534669219 0.178545224842779 0.402222503615749 + 1 0.369675125313095 0.655315476244597 0.184352900511659 + 1 -0.034236784242822 -0.288582669787131 -0.326147438863558 + 6 -0.859931084998510 -0.645895029425369 -0.403043099969051 + Velocity (bohr/fs) + 1 0.001190104452433 -0.036858445281930 0.037889118868094 + 1 0.025337831972065 -0.015575110389088 0.000931743975618 + 1 0.016183844041570 0.049351000553089 0.035437149786935 + 1 0.000987289263014 -0.039670873876118 0.028041326763275 + 6 0.015773551543834 0.023159641952397 0.011049185658512 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7290000000E+03, Etot,Ep,Ek (eV) = -0.2193378297E+03 -0.2196196652E+03 0.2818355251E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7290000000E+03 0.43608E+03 0.30000E+03 0.43633E+03 0.10000E+03 0.31784E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.157227626137726 0.969916604743447 0.015540612811635 1 1 1 + 1 0.991298520080629 0.001104989427410 0.079894888664890 1 1 1 + 1 0.024905908903448 0.019678709054705 0.899665016985006 1 1 1 + 1 0.086574805748686 0.128893697590323 0.007795786093624 1 1 1 + 6 0.061962943572649 0.026067116987684 0.000044468443248 1 1 1 + Force (eV/Angstrom) + 1 0.647882825070485 -0.118281547403680 0.284601247598473 + 1 0.150560325703629 0.127400852853108 0.314557979353824 + 1 0.468592231420285 0.732527988653391 0.571487191609025 + 1 -0.358923516379134 -1.325761203071357 -0.467153702547182 + 6 -0.915159362420163 0.585128662239836 -0.703131940853270 + Velocity (bohr/fs) + 1 -0.009345232551451 -0.036755493574958 0.034047242145432 + 1 0.023947669023357 -0.018342144556916 -0.005550954224491 + 1 0.008602395587237 0.036799081875485 0.028601189097184 + 1 0.004543105351417 -0.025070442687506 0.035216092265067 + 6 0.017120873858374 0.023205764606373 0.011888790377502 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7300000000E+03, Etot,Ep,Ek (eV) = -0.2193344806E+03 -0.2195961010E+03 0.2616203530E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7300000000E+03 0.40480E+03 0.30000E+03 0.43602E+03 0.10000E+03 0.31824E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.156423022385725 0.968028197083862 0.017206105722612 1 1 1 + 1 0.992493718298455 0.000073391160683 0.079450598037484 1 1 1 + 1 0.025136860828015 0.021275446267061 0.900905014177039 1 1 1 + 1 0.086986996562238 0.128201533390087 0.009882920209944 1 1 1 + 6 0.062905698946184 0.027271611236675 0.000701837715321 1 1 1 + Force (eV/Angstrom) + 1 0.622479968421809 -0.277411594949571 0.393022883321463 + 1 0.296934675570726 0.072301656328427 0.199325650777913 + 1 0.455378737703226 0.726922222290362 0.695481162416022 + 1 -0.576659313033158 -1.970738514497212 -0.562058201847569 + 6 -0.804732791067751 1.454858954019991 -0.726395854458292 + Velocity (bohr/fs) + 1 -0.020834633826357 -0.033176769987087 0.027918681396029 + 1 0.019900439629916 -0.020148291805046 -0.010198614928532 + 1 0.000245827459607 0.023599538248910 0.017142487774561 + 1 0.013004693338798 0.004743723983450 0.044524479307791 + 6 0.018426299776455 0.021657381063005 0.012973825058794 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7310000000E+03, Etot,Ep,Ek (eV) = -0.2193361560E+03 -0.2196204317E+03 0.2842757229E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7310000000E+03 0.43985E+03 0.30000E+03 0.43606E+03 0.10000E+03 0.31868E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.155022583455013 0.966405326623286 0.018495398800982 1 1 1 + 1 0.993404691907522 0.998972586055978 0.078815513744774 1 1 1 + 1 0.024931926161325 0.022176376619437 0.901479299757903 1 1 1 + 1 0.087951163218015 0.129395751715474 0.012508054046950 1 1 1 + 6 0.063913099156383 0.028359235487952 0.001417558954514 1 1 1 + Force (eV/Angstrom) + 1 0.421609088944938 -0.334557998818850 0.449810638615119 + 1 0.421398722955222 0.006543651622167 0.077245110196997 + 1 0.317110082049239 0.634366436970380 0.531823091241006 + 1 -0.577510817207876 -1.798879056047261 -0.544981643117852 + 6 -0.586472560912239 1.488464703924593 -0.508067728884958 + Velocity (bohr/fs) + 1 -0.030277572653185 -0.027642001284110 0.020295935680334 + 1 0.013403696567926 -0.020861383676383 -0.012699973178336 + 1 -0.006740707470399 0.011287786253852 0.006042516074429 + 1 0.023443226200261 0.038836857962807 0.054536756958927 + 6 0.019482247104410 0.019423350876526 0.013910802853219 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7320000000E+03, Etot,Ep,Ek (eV) = -0.2193403910E+03 -0.2196709388E+03 0.3305477952E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7320000000E+03 0.51145E+03 0.30000E+03 0.43681E+03 0.10000E+03 0.31919E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.153218582097231 0.965102693656490 0.019354135048863 1 1 1 + 1 0.993912304450951 0.997865517395766 0.078106490761065 1 1 1 + 1 0.024423455072589 0.022470094115952 0.901544526537378 1 1 1 + 1 0.089468120772190 0.132311849423676 0.015654841995246 1 1 1 + 6 0.064967611182243 0.029327290164416 0.002174093685730 1 1 1 + Force (eV/Angstrom) + 1 0.086776331407027 -0.288733525636833 0.451935777703334 + 1 0.481592397510892 -0.082552459222121 -0.008684315839372 + 1 0.085294171532265 0.468787257750357 0.161174239399521 + 1 -0.375578865989404 -0.876276557517514 -0.391163524746808 + 6 -0.278557916144810 0.773673966890868 -0.208045751973908 + Velocity (bohr/fs) + 1 -0.034875506508503 -0.022004834899512 0.012140370609973 + 1 0.005236874157934 -0.020173945650476 -0.013320049964382 + 1 -0.010380127616999 0.001310655680231 -0.000225082799653 + 1 0.032063149483061 0.063031471087904 0.063003430841585 + 6 0.020138819205393 0.017706351095356 0.014454344549310 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7330000000E+03, Etot,Ep,Ek (eV) = -0.2193411767E+03 -0.2196872001E+03 0.3460234911E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7330000000E+03 0.53539E+03 0.30000E+03 0.43780E+03 0.10000E+03 0.31973E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.151331518804038 0.964076435192611 0.019780280292159 1 1 1 + 1 0.993958938799427 0.996837467598472 0.077405780367547 1 1 1 + 1 0.023833340765572 0.022315090442840 0.901455478020285 1 1 1 + 1 0.091344580819763 0.136066715326418 0.019176050006029 1 1 1 + 6 0.066044499991043 0.030233194984709 0.002947340900648 1 1 1 + Force (eV/Angstrom) + 1 -0.309404934899642 -0.166803120541961 0.407127565379561 + 1 0.452041969947312 -0.197931588989519 -0.036346438421377 + 1 -0.166723472266759 0.262780308970091 -0.240605319530803 + 1 -0.107820018785852 0.245675859179761 -0.154324338023211 + 6 0.135339527146390 -0.149302103106374 0.029564945633562 + Velocity (bohr/fs) + 1 -0.032862011329093 -0.017884875349228 0.004370839323475 + 1 -0.003207091571164 -0.017637194891070 -0.012912783309484 + 1 -0.009643665626404 -0.005305779700918 0.000493306906030 + 1 0.036435100386753 0.068734743022940 0.067936926200597 + 6 0.020247524275397 0.017232442768109 0.014589814363509 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7340000000E+03, Etot,Ep,Ek (eV) = -0.2193386705E+03 -0.2196541557E+03 0.3154852266E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7340000000E+03 0.48814E+03 0.30000E+03 0.43830E+03 0.10000E+03 0.32022E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.149740616598804 0.963209839966393 0.019816724761160 1 1 1 + 1 0.993572880496553 0.995998877076466 0.076739860630325 1 1 1 + 1 0.023402813457226 0.021908554575440 0.901596735891886 1 1 1 + 1 0.093324245730819 0.139586421341476 0.022844976616911 1 1 1 + 6 0.067110516866049 0.031151093363828 0.003718213139545 1 1 1 + Force (eV/Angstrom) + 1 -0.656261404240017 -0.034577549791430 0.334079158162654 + 1 0.333898166821604 -0.327296395743407 -0.012987453920793 + 1 -0.373566818820986 0.047676276206018 -0.531817722953056 + 1 0.116618690327806 1.134081266488415 0.090234579213470 + 6 0.585209141202368 -0.824601766024509 0.124967366162318 + Velocity (bohr/fs) + 1 -0.024128342392250 -0.016063550494374 -0.002332774414317 + 1 -0.010315282755329 -0.012886933699290 -0.012466598260239 + 1 -0.004757178088322 -0.008113607751139 0.007479246933984 + 1 0.036355523537880 0.056255958726106 0.068516566095868 + 6 0.019700616200380 0.017971651531812 0.014472521843400 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7350000000E+03, Etot,Ep,Ek (eV) = -0.2193355322E+03 -0.2196069761E+03 0.2714439107E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7350000000E+03 0.42000E+03 0.30000E+03 0.43812E+03 0.10000E+03 0.32064E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.148777885018994 0.962376342223797 0.019533390080620 1 1 1 + 1 0.992867216288280 0.995473573272656 0.076086372428767 1 1 1 + 1 0.023329862719284 0.021456383179196 0.902247047426373 1 1 1 + 1 0.095192283727408 0.142020589590868 0.026427531072288 1 1 1 + 6 0.068129523416923 0.032135232670456 0.004479046648738 1 1 1 + Force (eV/Angstrom) + 1 -0.839346188762533 0.022199745351826 0.255146128194690 + 1 0.157251543459454 -0.443903273952288 0.028380090077930 + 1 -0.495470388694043 -0.151424855577724 -0.633992527095436 + 1 0.256587903188096 1.628482734686204 0.293449113393494 + 6 0.929384189501098 -1.069891335159481 0.059919620887931 + Velocity (bohr/fs) + 1 -0.010601784566541 -0.015951603290916 -0.007661839301105 + 1 -0.014757333590240 -0.005912058086120 -0.012605812171725 + 1 0.003102558713726 -0.007175285984940 0.018023055239628 + 1 0.032980172548925 0.031270807618327 0.065046458241969 + 6 0.018551015404050 0.019409602388727 0.014332189634591 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7360000000E+03, Etot,Ep,Ek (eV) = -0.2193346772E+03 -0.2195852134E+03 0.2505361399E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7360000000E+03 0.38765E+03 0.30000E+03 0.43761E+03 0.10000E+03 0.32103E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.148618572041795 0.961521594979353 0.019005830611168 1 1 1 + 1 0.992011031571311 0.995373171795000 0.075405718925672 1 1 1 + 1 0.023731174130440 0.021149155010785 0.903504213911777 1 1 1 + 1 0.096814716874190 0.142895981091649 0.029729197284201 1 1 1 + 6 0.069073871783371 0.033205317214284 0.005235066766270 1 1 1 + Force (eV/Angstrom) + 1 -0.787709958439433 -0.068572957865445 0.187729079518920 + 1 -0.043258071431629 -0.527739653960529 0.064520659457749 + 1 -0.527340944136515 -0.326836929965011 -0.559793269187934 + 1 0.313763923689992 1.758697857067424 0.433750252877972 + 6 1.050537937705963 -0.835502917529411 -0.124966351008113 + Velocity (bohr/fs) + 1 0.004113618834574 -0.015532195189777 -0.011667286408179 + 1 -0.015788312102486 0.002875664249502 -0.013446024114032 + 1 0.012353057777152 -0.002849795977910 0.028819879674385 + 1 0.027821802797822 0.000636505977417 0.058469529691518 + 6 0.017048222536837 0.020855827395672 0.014381561153156 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7370000000E+03, Etot,Ep,Ek (eV) = -0.2193367451E+03 -0.2195983644E+03 0.2616193180E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7370000000E+03 0.40480E+03 0.30000E+03 0.43728E+03 0.10000E+03 0.32143E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.149213251687122 0.960732485478575 0.018298577665107 1 1 1 + 1 0.991196253296363 0.995777920469931 0.074663306521715 1 1 1 + 1 0.024637254050836 0.021154773761882 0.905297212133960 1 1 1 + 1 0.098136816527480 0.142087954482409 0.032615679598557 1 1 1 + 6 0.069933829586708 0.034342518383947 0.006001125531959 1 1 1 + Force (eV/Angstrom) + 1 -0.558813250907932 -0.268461261868230 0.122221504860172 + 1 -0.208834873269436 -0.548685757604364 0.050907896782498 + 1 -0.461904193628996 -0.459225912717236 -0.291097336379372 + 1 0.273862184852699 1.489159040587799 0.484313023219152 + 6 0.958855272350367 -0.205924882274031 -0.368061421155217 + Velocity (bohr/fs) + 1 0.016291829309108 -0.012483993987938 -0.014470538091530 + 1 -0.013508335850757 0.012611059177101 -0.014489981799208 + 1 0.021299977826497 0.004259504981733 0.036515495177681 + 1 0.022507201177525 -0.028737725833992 0.050166391856508 + 6 0.015523060641829 0.021646287913162 0.014755777193860 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7380000000E+03, Etot,Ep,Ek (eV) = -0.2193391096E+03 -0.2196214722E+03 0.2823625479E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7380000000E+03 0.43689E+03 0.30000E+03 0.43728E+03 0.10000E+03 0.32187E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.150342824999896 0.960200345956042 0.017474334814334 1 1 1 + 1 0.990581370874051 0.996707868818786 0.073872165295439 1 1 1 + 1 0.025985466701152 0.021599961603799 0.907368847488649 1 1 1 + 1 0.099196776462012 0.139854511172083 0.035038579546602 1 1 1 + 6 0.070716761769672 0.035496261666133 0.006796750969613 1 1 1 + Force (eV/Angstrom) + 1 -0.251014710092147 -0.498242959204750 0.051566693019275 + 1 -0.308971313723965 -0.502599859653418 -0.014543223174051 + 1 -0.325035861910983 -0.547932900676368 0.106767491575865 + 1 0.126607160153225 0.824812339063934 0.418050260865879 + 6 0.758172945684303 0.731302017163081 -0.567401672816728 + Velocity (bohr/fs) + 1 0.023616066491772 -0.005549776062006 -0.016042311408970 + 1 -0.008825198800874 0.022119085052140 -0.014818870782307 + 1 0.028417212465068 0.013368439700158 0.038182609142871 + 1 0.018885280709890 -0.049665720463291 0.042005247717444 + 6 0.014219808497006 0.021247518183758 0.015465808788459 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7390000000E+03, Etot,Ep,Ek (eV) = -0.2193398703E+03 -0.2196204355E+03 0.2805652038E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7390000000E+03 0.43411E+03 0.30000E+03 0.43725E+03 0.10000E+03 0.32230E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.151712668525744 0.960145122475308 0.016600732544287 1 1 1 + 1 0.990262234479352 0.998118903616024 0.073094944780542 1 1 1 + 1 0.027644802296293 0.022569628488190 0.909338285454425 1 1 1 + 1 0.100135548561236 0.136831560998273 0.037061323562681 1 1 1 + 6 0.071438789306049 0.036591258865176 0.007637956243046 1 1 1 + Force (eV/Angstrom) + 1 0.030145571725043 -0.665059930436909 -0.029491493562395 + 1 -0.322737241639844 -0.392287393257192 -0.128591936579839 + 1 -0.157207047662816 -0.598677179909306 0.541820472769649 + 1 -0.128158955546029 -0.183270774615971 0.223134471775760 + 6 0.575277660007829 1.845261015364963 -0.613976864375162 + Velocity (bohr/fs) + 1 0.025613648735948 0.004971355202086 -0.016241963686322 + 1 -0.003111907197447 0.030212614551870 -0.013524329336836 + 1 0.032778708510493 0.023738598043261 0.032316656973448 + 1 0.018899315440800 -0.055467943659871 0.036206251775181 + 6 0.013207697954132 0.019291865234583 0.016362494175613 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7400000000E+03, Etot,Ep,Ek (eV) = -0.2193371428E+03 -0.2195870619E+03 0.2499190781E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7400000000E+03 0.38669E+03 0.30000E+03 0.43674E+03 0.10000E+03 0.32269E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.153053656838530 0.960726491531859 0.015755359406468 1 1 1 + 1 0.990252020799929 0.999905434237907 0.072440811920510 1 1 1 + 1 0.029454615808942 0.024112346623349 0.910789095167727 1 1 1 + 1 0.101196993867719 0.133984036830577 0.038870484211243 1 1 1 + 6 0.072114604322220 0.037538024752825 0.008528482775104 1 1 1 + Force (eV/Angstrom) + 1 0.215444933234115 -0.708466799732895 -0.115922336509429 + 1 -0.249070974593692 -0.233630295415651 -0.272724445627817 + 1 -0.017093984207535 -0.629248566437637 0.876652464515762 + 1 -0.431752423134958 -1.280922283848705 -0.048861500033283 + 6 0.477024238733042 2.854212297911860 -0.447265794484998 + Velocity (bohr/fs) + 1 0.023392481778574 0.017393790624134 -0.014926813515697 + 1 0.002059634414328 0.035873532462142 -0.009894748104610 + 1 0.034355119995502 0.034844190640777 0.019487719556866 + 1 0.023963259804573 -0.042225504823650 0.034630094071274 + 6 0.012408983819949 0.015724889100621 0.017167994491106 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7410000000E+03, Etot,Ep,Ek (eV) = -0.2193337390E+03 -0.2195632533E+03 0.2295143443E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7410000000E+03 0.35512E+03 0.30000E+03 0.43593E+03 0.10000E+03 0.32304E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.154188422177391 0.961986001996400 0.015020946636202 1 1 1 + 1 0.990480216798227 0.001915594785063 0.072047729740087 1 1 1 + 1 0.031280791610583 0.026257378810458 0.911400776869910 1 1 1 + 1 0.102671710757625 0.132362606025931 0.040726414879856 1 1 1 + 6 0.072752099595067 0.038255509455648 0.009454938530566 1 1 1 + Force (eV/Angstrom) + 1 0.270809023675230 -0.605445614916364 -0.198191352154684 + 1 -0.109729684357741 -0.053564745066604 -0.418722962521214 + 1 0.044242704419956 -0.652305393947510 0.979262776659861 + 1 -0.623408771612698 -1.940981652543980 -0.232719566883149 + 6 0.411255288592613 3.251773370669875 -0.136711960795457 + Velocity (bohr/fs) + 1 0.018994709062731 0.029277062906131 -0.012085909930130 + 1 0.005304695407543 0.038470978704402 -0.003641167022564 + 1 0.034109581837254 0.046434806944827 0.002702471242515 + 1 0.033506337135134 -0.013085996500479 0.037176766475246 + 6 0.011734765314376 0.011090347375996 0.017611243037697 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7420000000E+03, Etot,Ep,Ek (eV) = -0.2193355398E+03 -0.2195937998E+03 0.2582600033E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7420000000E+03 0.39960E+03 0.30000E+03 0.43556E+03 0.10000E+03 0.32344E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.155063970270391 0.963825042428915 0.014476241785421 1 1 1 + 1 0.990813445583773 0.003977027278416 0.072055447398793 1 1 1 + 1 0.033064618483693 0.029026794946762 0.911075112406533 1 1 1 + 1 0.104743151872707 0.132599074605185 0.042805103728263 1 1 1 + 6 0.073356558397605 0.038711776570783 0.010392376468529 1 1 1 + Force (eV/Angstrom) + 1 0.190175918270593 -0.365051625173644 -0.265900647391827 + 1 0.046895604581055 0.112536799241766 -0.528183510357300 + 1 0.012195148328223 -0.663074827303044 0.791409403676788 + 1 -0.544889031766401 -1.745040457536071 -0.167713858963579 + 6 0.286767778884505 2.656350698883468 0.167556354691372 + Velocity (bohr/fs) + 1 0.014825474095494 0.038054423424483 -0.007888574146543 + 1 0.005872978704245 0.037937624297382 0.004922834137135 + 1 0.033599147227047 0.058331354347224 -0.013311822713839 + 1 0.044072643343389 0.020251084330158 0.040798362083214 + 6 0.011204954534174 0.006605985800190 0.017587831644641 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7430000000E+03, Etot,Ep,Ek (eV) = -0.2193398708E+03 -0.2196518810E+03 0.3120102037E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7430000000E+03 0.48276E+03 0.30000E+03 0.43603E+03 0.10000E+03 0.32393E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.155757482783134 0.966013508724684 0.014186055903595 1 1 1 + 1 0.991101786096034 0.005930740026090 0.072568740067543 1 1 1 + 1 0.034836772212683 0.032430903488072 0.909991914227381 1 1 1 + 1 0.107336158451886 0.134505888489706 0.045044327569276 1 1 1 + 6 0.073937980912282 0.038954656883542 0.011316354468855 1 1 1 + Force (eV/Angstrom) + 1 -0.001598220643161 -0.032285724576821 -0.311099366368048 + 1 0.152295031248655 0.228266438387123 -0.557242428271615 + 1 -0.080421725240095 -0.634273943907221 0.369176840620000 + 1 -0.225790379055145 -0.876381573396923 0.104645774062038 + 6 0.148534916929506 1.311333889364860 0.395803274159329 + Velocity (bohr/fs) + 1 0.013119941746280 0.041648017534903 -0.002670076936396 + 1 0.004071460935483 0.034855335385140 0.014739631533111 + 1 0.034216201287327 0.070064821906491 -0.023808384123832 + 1 0.051042813636944 0.043959720775241 0.041368761766506 + 6 0.010874552758589 0.003594449125775 0.017160232588961 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7440000000E+03, Etot,Ep,Ek (eV) = -0.2193403924E+03 -0.2196777877E+03 0.3373952861E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7440000000E+03 0.52204E+03 0.30000E+03 0.43689E+03 0.10000E+03 0.32445E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.156452525105881 0.968232878778726 0.014193653012325 1 1 1 + 1 0.991244350452011 0.007665957109631 0.073615422818992 1 1 1 + 1 0.036685905275084 0.036442136351275 0.908555341546291 1 1 1 + 1 0.110145290621736 0.137251571089519 0.047183384920357 1 1 1 + 6 0.074507471496820 0.039092196683237 0.012208537271704 1 1 1 + Force (eV/Angstrom) + 1 -0.233203172266353 0.313360537302236 -0.329670726836065 + 1 0.149670039512234 0.274283713072919 -0.477372149609612 + 1 -0.178965584359286 -0.543174685959511 -0.150399320561364 + 1 0.155631405915990 0.115997052575778 0.398576178017387 + 6 0.101193070695823 -0.164023410655191 0.563400907796131 + Velocity (bohr/fs) + 1 0.015243529934523 0.039105923789546 0.003125168928403 + 1 0.001340431747010 0.030310176804876 0.024096881376257 + 1 0.036562149154246 0.080713889919525 -0.025787049376592 + 1 0.051677344654036 0.050836782137314 0.036817527294432 + 6 0.010685005183263 0.002723621945155 0.016432181125201 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7450000000E+03, Etot,Ep,Ek (eV) = -0.2193380843E+03 -0.2196606134E+03 0.3225291008E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7450000000E+03 0.49904E+03 0.30000E+03 0.43752E+03 0.10000E+03 0.32495E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.157370788513437 0.970152301459009 0.014516809538876 1 1 1 + 1 0.991243651282630 0.009138630989394 0.075119044162049 1 1 1 + 1 0.038706343433792 0.040973293714059 0.907262730455278 1 1 1 + 1 0.112805453071657 0.139886221803878 0.048940926848763 1 1 1 + 6 0.075068833160057 0.039242912616313 0.013055461623467 1 1 1 + Force (eV/Angstrom) + 1 -0.392651158416690 0.568756910782232 -0.321444563448113 + 1 0.033586719066762 0.258399742163567 -0.296067387432104 + 1 -0.237089365303020 -0.385954519293768 -0.620622742426308 + 1 0.458969354840466 0.865215674429237 0.583994235722544 + 6 0.132223958237390 -1.311748710306996 0.660216505045386 + Velocity (bohr/fs) + 1 0.020903874823158 0.031127886818881 0.009013978711423 + 1 -0.000316977023491 0.025492486928356 0.031092014773167 + 1 0.040325028776956 0.089117110109911 -0.018813780072066 + 1 0.046118779179381 0.041962508729468 0.027930974711076 + 6 0.010507837888981 0.003843756816389 0.015503435749337 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7460000000E+03, Etot,Ep,Ek (eV) = -0.2193359902E+03 -0.2196325502E+03 0.2965599800E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7460000000E+03 0.45886E+03 0.30000E+03 0.43773E+03 0.10000E+03 0.32541E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.158664895940103 0.971527312442899 0.015147651434635 1 1 1 + 1 0.991210803048583 0.010363965734788 0.076906059949347 1 1 1 + 1 0.040953722524759 0.045873885101462 0.906564176814152 1 1 1 + 1 0.115026292006866 0.141692691753954 0.050139471978137 1 1 1 + 6 0.075619573165673 0.039499002385355 0.013849350248831 1 1 1 + Force (eV/Angstrom) + 1 -0.373337518074300 0.651555229264702 -0.288973963050098 + 1 -0.147019634976583 0.208215677979457 -0.056980998275317 + 1 -0.232204037671379 -0.181628176446811 -0.935775043771336 + 1 0.633530996820741 1.271869875845596 0.628324651140199 + 6 0.117338649613662 -1.954782117886058 0.660437625280123 + Velocity (bohr/fs) + 1 0.027831621228612 0.020091153116145 0.014534719268768 + 1 0.000708931713247 0.021272328851824 0.034285051119658 + 1 0.044569407036505 0.094250435315484 -0.004737424246309 + 1 0.036237999454476 0.022634302982501 0.016966533501315 + 6 0.010318415839574 0.006323106464380 0.014501037937909 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7470000000E+03, Etot,Ep,Ek (eV) = -0.2193358389E+03 -0.2196240455E+03 0.2882066517E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7470000000E+03 0.44593E+03 0.30000E+03 0.43781E+03 0.10000E+03 0.32585E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.160316360451473 0.972278657532038 0.016055097978980 1 1 1 + 1 0.991318681383944 0.011389997318647 0.078747617705885 1 1 1 + 1 0.043423366333151 0.050948330206996 0.906761343065594 1 1 1 + 1 0.116640717765973 0.142281733267426 0.050736587423356 1 1 1 + 6 0.076160887262561 0.039912121384631 0.014590185385027 1 1 1 + Force (eV/Angstrom) + 1 -0.150912123862399 0.550571662734895 -0.235287759349621 + 1 -0.320669125638033 0.151729564025657 0.182233443441737 + 1 -0.157614841969928 0.050065950009639 -1.042916782801069 + 1 0.669142741380312 1.341237590696905 0.536704971082640 + 6 -0.040256966188020 -2.096693772007509 0.562957523052670 + Velocity (bohr/fs) + 1 0.032573034103180 0.009218890234791 0.019276241401327 + 1 0.004938797283926 0.018016916033081 0.033152244325763 + 1 0.048095002681841 0.095440308964099 0.013158238718103 + 1 0.024456371887024 -0.000999134970311 0.006429785341309 + 6 0.010259909597104 0.009398242089844 0.013572461264396 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7480000000E+03, Etot,Ep,Ek (eV) = -0.2193376445E+03 -0.2196386019E+03 0.3009574334E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7480000000E+03 0.46566E+03 0.30000E+03 0.43809E+03 0.10000E+03 0.32632E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.162112277406059 0.972502997766883 0.017187760966026 1 1 1 + 1 0.991733502842738 0.012270794009041 0.080414742385299 1 1 1 + 1 0.046043878398028 0.055974852398083 0.907956784826587 1 1 1 + 1 0.117614642938523 0.141586947862620 0.050819971152562 1 1 1 + 6 0.076705435234137 0.040493669492216 0.015285797687595 1 1 1 + Force (eV/Angstrom) + 1 0.191585223269790 0.334685605464866 -0.163320799018193 + 1 -0.424211768171682 0.109168109064537 0.369961496838179 + 1 -0.027848175898879 0.257949722287434 -0.916347742523582 + 1 0.575719492175313 1.106663406646361 0.326317436376279 + 6 -0.312654966908655 -1.814896081563026 0.387173124344527 + Velocity (bohr/fs) + 1 0.032205178902619 0.001212456137399 0.022881332562813 + 1 0.011675640912244 0.015657308153207 0.028158088889733 + 1 0.049772365278468 0.092654556991426 0.030878197497170 + 1 0.013197602497236 -0.023138414382299 -0.001375552471894 + 6 0.010527775453304 0.012367201954796 0.012851296759889 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7490000000E+03, Etot,Ep,Ek (eV) = -0.2193395836E+03 -0.2196537282E+03 0.3141446476E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7490000000E+03 0.48607E+03 0.30000E+03 0.43857E+03 0.10000E+03 0.32680E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.163724809799637 0.972406978363408 0.018476753927380 1 1 1 + 1 0.992554378002089 0.013047095449670 0.081727741493179 1 1 1 + 1 0.048691046618452 0.060754466211913 0.910029350750007 1 1 1 + 1 0.118037491861377 0.139832868950996 0.050591005219315 1 1 1 + 6 0.077275099032349 0.041221009671478 0.015950308059606 1 1 1 + Force (eV/Angstrom) + 1 0.528576856660448 0.098879151785605 -0.076429765151852 + 1 -0.423507265992942 0.089806261619849 0.476064007664784 + 1 0.150094819996932 0.429739359722666 -0.568981196564118 + 1 0.334270288558490 0.557411361592111 -0.007261182675708 + 6 -0.584525583558389 -1.182730755667379 0.178335691637307 + Velocity (bohr/fs) + 1 0.025691896900284 -0.002708785495484 0.025049681991611 + 1 0.019342572124168 0.013857746327305 0.020506474280242 + 1 0.048666743517701 0.086434966921517 0.044311793233625 + 1 0.004967482880640 -0.038188621190685 -0.004261157550075 + 6 0.011208749979179 0.014642449131265 0.012422066436471 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7500000000E+03, Etot,Ep,Ek (eV) = -0.2193401540E+03 -0.2196405031E+03 0.3003491319E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7500000000E+03 0.46472E+03 0.30000E+03 0.43883E+03 0.10000E+03 0.32727E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.164831390673762 0.972216312256322 0.019838905134924 1 1 1 + 1 0.993780632515508 0.013737434718572 0.082585054157358 1 1 1 + 1 0.051194544715446 0.065122735338059 0.912646543055218 1 1 1 + 1 0.118140378685489 0.137545238254416 0.050368989659247 1 1 1 + 6 0.077891718243953 0.042043359569948 0.016600492581117 1 1 1 + Force (eV/Angstrom) + 1 0.758326787303011 -0.082429856905948 0.018312862679308 + 1 -0.308888200903135 0.095965239840544 0.487076900070147 + 1 0.348235383312779 0.538492686755230 -0.058571813325324 + 1 -0.036271616319375 -0.251054982653053 -0.438619269054632 + 6 -0.755110687186504 -0.306251889103548 -0.008798626590205 + Velocity (bohr/fs) + 1 0.014052897046558 -0.002857556028225 0.025575302244961 + 1 0.025966495191025 0.012177593746756 0.011795645822473 + 1 0.044159750946318 0.077678093242443 0.049987501298149 + 1 0.002272326550273 -0.040959366200527 -0.000228530447952 + 6 0.012225555541716 0.015772611003400 0.012293385066341 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7510000000E+03, Etot,Ep,Ek (eV) = -0.2193376169E+03 -0.2195931033E+03 0.2554864469E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7510000000E+03 0.39531E+03 0.30000E+03 0.43840E+03 0.10000E+03 0.32766E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.165212104371823 0.972104547657738 0.021183527348186 1 1 1 + 1 0.995302553501301 0.014335916467986 0.082976138884056 1 1 1 + 1 0.053364713384383 0.068975561554353 0.915319800051071 1 1 1 + 1 0.118277984546498 0.135497916319635 0.050566818598315 1 1 1 + 6 0.078568996108440 0.042890310930630 0.017251383903425 1 1 1 + Force (eV/Angstrom) + 1 0.826943754482248 -0.167633352366199 0.111707908717638 + 1 -0.093948021981223 0.124131095428232 0.406891264427201 + 1 0.524900666715854 0.580804138364767 0.483232933929298 + 1 -0.444502184947826 -1.105937929361171 -0.880604738692541 + 6 -0.806614430019779 0.566192565812348 -0.124156985417159 + Velocity (bohr/fs) + 1 -0.000284589439320 -0.000595937087449 0.024399369807153 + 1 0.029609822149667 0.010187000879904 0.003710428732113 + 1 0.036262943437664 0.067554961145525 0.046146785838388 + 1 0.006620535702428 -0.028686465755707 0.011702780886214 + 6 0.013410930125107 0.015575311832140 0.012394300522880 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7520000000E+03, Etot,Ep,Ek (eV) = -0.2193343352E+03 -0.2195504634E+03 0.2161281544E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7520000000E+03 0.33441E+03 0.30000E+03 0.43736E+03 0.10000E+03 0.32800E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.164801271024625 0.972153240991188 0.022421223226256 1 1 1 + 1 0.996914401134227 0.014815580460716 0.082977749022727 1 1 1 + 1 0.055032449367251 0.072272444519241 0.917530508537487 1 1 1 + 1 0.118841066008719 0.134509193467899 0.051607558648537 1 1 1 + 6 0.079311069963172 0.043691779584078 0.017912248856897 1 1 1 + Force (eV/Angstrom) + 1 0.716004017671876 -0.136001221481759 0.193964832049276 + 1 0.185794126338133 0.164761345885963 0.257412656924278 + 1 0.630191228100695 0.582525474496141 0.869291339787416 + 1 -0.703008550158932 -1.597809576092967 -1.163316310680637 + 6 -0.822782036381527 0.987502092135870 -0.162745634025685 + Velocity (bohr/fs) + 1 -0.014239300795253 0.002150191402574 0.021634807750186 + 1 0.028779148617744 0.007574203023615 -0.002297661523678 + 1 0.025816073963113 0.057033588191586 0.033914300603156 + 1 0.016998839735294 -0.004233262154875 0.030188389273656 + 6 0.014647668355325 0.014396032497005 0.012612064244069 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7530000000E+03, Etot,Ep,Ek (eV) = -0.2193353772E+03 -0.2195579856E+03 0.2226083886E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7530000000E+03 0.34444E+03 0.30000E+03 0.43643E+03 0.10000E+03 0.32834E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.163705081676478 0.972332114115502 0.023473256791911 1 1 1 + 1 0.998348407419500 0.015137535593803 0.082732964860823 1 1 1 + 1 0.056096968986433 0.075011736577098 0.918909135050071 1 1 1 + 1 0.120077064265648 0.135049887147805 0.053761820124405 1 1 1 + 6 0.080119238565058 0.044413921394926 0.018586187298919 1 1 1 + Force (eV/Angstrom) + 1 0.440355973549293 0.011325908016819 0.256640472357954 + 1 0.460796910305419 0.196945315632037 0.088810522672145 + 1 0.625947415107520 0.586637480427863 0.941571553872623 + 1 -0.650809989445911 -1.398871414557900 -1.131962639796737 + 6 -0.871506177956884 0.607766714943732 -0.161695620363337 + Velocity (bohr/fs) + 1 -0.024697639173429 0.003277778508250 0.017559448187187 + 1 0.022931257039991 0.004302859593789 -0.005428969415750 + 1 0.014455318592547 0.046459457389196 0.017536514237183 + 1 0.029243030555908 0.022869287267107 0.050947326039573 + 6 0.015933660470127 0.013185197711322 0.012858320395372 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7540000000E+03, Etot,Ep,Ek (eV) = -0.2193387872E+03 -0.2196016528E+03 0.2628656017E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7540000000E+03 0.40672E+03 0.30000E+03 0.43613E+03 0.10000E+03 0.32875E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.162187385463039 0.972500146128826 0.024279635188776 1 1 1 + 1 0.999341340861743 0.015270975508265 0.082403171644279 1 1 1 + 1 0.056562334401681 0.077189501733333 0.919386493275268 1 1 1 + 1 0.121936015076942 0.136929574597103 0.056999591425480 1 1 1 + 6 0.080997415963841 0.045087240813480 0.019273114881042 1 1 1 + Force (eV/Angstrom) + 1 0.054692020661103 0.243160034503464 0.295211001595953 + 1 0.640662876674245 0.193162363660967 -0.031709512033772 + 1 0.512710836426853 0.616591028417548 0.688296236831156 + 1 -0.333941177555449 -0.640910523235797 -0.804222644467461 + 6 -0.871807144553582 -0.404952652817298 -0.155245645230774 + Velocity (bohr/fs) + 1 -0.029174946825194 0.000976159531832 0.012568399125545 + 1 0.012969446488225 0.000774651989803 -0.005945401751291 + 1 0.004157078094731 0.035577231276821 0.002795681800678 + 1 0.038149306284046 0.041317460746898 0.068458551799205 + 6 0.017256863433711 0.013031258563036 0.013098883934066 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7550000000E+03, Etot,Ep,Ek (eV) = -0.2193397985E+03 -0.2196324427E+03 0.2926441578E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7550000000E+03 0.45280E+03 0.30000E+03 0.43630E+03 0.10000E+03 0.32920E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.160617338279998 0.972435426391147 0.024803438870280 1 1 1 + 1 0.999721034522815 0.015219521229644 0.082103730637811 1 1 1 + 1 0.056536935184575 0.078777068579184 0.919205017269512 1 1 1 + 1 0.124114612963325 0.139422738873807 0.061007161221927 1 1 1 + 6 0.081945626336411 0.045793090406507 0.019972513471543 1 1 1 + Force (eV/Angstrom) + 1 -0.328739860767350 0.477123492670214 0.311850837402029 + 1 0.648102941758445 0.131984044480521 -0.048610876469694 + 1 0.328432948557322 0.655593537112171 0.246628361294228 + 1 0.057773448347793 0.247011072597087 -0.340716999855288 + 6 -0.704850175375155 -1.499892121470727 -0.172346382841951 + Velocity (bohr/fs) + 1 -0.026696406348700 -0.005538220862334 0.007078017084556 + 1 0.001313604776543 -0.002166033596526 -0.005218968972560 + 1 -0.003450385320511 0.024071353551190 -0.005659953018501 + 1 0.040647019438352 0.044879961847793 0.078813602400938 + 6 0.018453571800101 0.014477066507001 0.013347531573475 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7560000000E+03, Etot,Ep,Ek (eV) = -0.2193383833E+03 -0.2196346427E+03 0.2962593976E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7560000000E+03 0.45839E+03 0.30000E+03 0.43652E+03 0.10000E+03 0.32966E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.159361959493735 0.971914006075225 0.025028740256352 1 1 1 + 1 0.999480366804057 0.015041732384900 0.081850819755585 1 1 1 + 1 0.056197161345752 0.079737104079187 0.918787469645098 1 1 1 + 1 0.126237910350629 0.141679465202221 0.065340863881757 1 1 1 + 6 0.082950457894256 0.046619427548052 0.020685756786518 1 1 1 + Force (eV/Angstrom) + 1 -0.567916278764356 0.594097714255312 0.312059561072842 + 1 0.478581597839786 0.019521795584017 0.034518018085154 + 1 0.125388171029111 0.660014605324230 -0.195758668425301 + 1 0.368672167722762 0.934194271869339 0.095935314223753 + 6 -0.410802325470159 -2.200772575037299 -0.252807918053331 + Velocity (bohr/fs) + 1 -0.018586878703950 -0.015226547979284 0.001435253486326 + 1 -0.008876343206813 -0.003536281057260 -0.005091510496982 + 1 -0.007554829323961 0.012172744786498 -0.006120028138063 + 1 0.036790164664221 0.034196917397688 0.081027454243401 + 6 0.019300370064295 0.017285930771630 0.013670230553435 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7570000000E+03, Etot,Ep,Ek (eV) = -0.2193370280E+03 -0.2196293981E+03 0.2923700691E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7570000000E+03 0.45238E+03 0.30000E+03 0.43668E+03 0.10000E+03 0.33011E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.158650187754474 0.970823917953585 0.024955339557580 1 1 1 + 1 0.998781602814989 0.014845257360438 0.081564868373233 1 1 1 + 1 0.055737366482826 0.080065376405648 0.918557301385647 1 1 1 + 1 0.128008316306746 0.143041984746211 0.069582737666770 1 1 1 + 6 0.083988289535516 0.047622554532420 0.021419308366239 1 1 1 + Force (eV/Angstrom) + 1 -0.559957268090819 0.489701971168106 0.299277267864315 + 1 0.189015429298409 -0.116660142594144 0.170326725068112 + 1 -0.056859666746747 0.603322217090476 -0.516643089340476 + 1 0.553383643759013 1.326341605112756 0.439105283219557 + 6 -0.132513078232775 -2.297770586677720 -0.393262495423898 + Velocity (bohr/fs) + 1 -0.008386177114173 -0.025028637233815 -0.004093792371888 + 1 -0.014914216933923 -0.002657743482248 -0.006944165081325 + 1 -0.008174614072462 0.000746887722325 0.000323068043476 + 1 0.028450917584377 0.013752203556872 0.076188445927129 + 6 0.019712755229404 0.020700397675847 0.014160608430297 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7580000000E+03, Etot,Ep,Ek (eV) = -0.2193368432E+03 -0.2196374278E+03 0.3005846109E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7580000000E+03 0.46509E+03 0.30000E+03 0.43696E+03 0.10000E+03 0.33058E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.158474404731043 0.969265089187573 0.024595471930668 1 1 1 + 1 0.997901914060773 0.014760448928377 0.081115880973951 1 1 1 + 1 0.055331997451118 0.079816151271503 0.918821661694318 1 1 1 + 1 0.129249025792289 0.143134935745980 0.073404301741957 1 1 1 + 6 0.085036766059639 0.048810263288424 0.022184451040625 1 1 1 + Force (eV/Angstrom) + 1 -0.332302274222517 0.168945786874041 0.268675499985573 + 1 -0.126806732708293 -0.240195477750066 0.291384994172762 + 1 -0.193198716277636 0.478206482379756 -0.656746261966629 + 1 0.602468734874465 1.407865555026489 0.653643482502105 + 6 0.045395245503076 -1.820088920054221 -0.552111109446200 + Velocity (bohr/fs) + 1 -0.000316413125871 -0.030985572079301 -0.009230464579582 + 1 -0.015476844146853 0.000569726214081 -0.011119973159821 + 1 -0.005913038781184 -0.009034662305901 0.010935423173783 + 1 0.017997170150412 -0.010976482919534 0.066305419498497 + 6 0.019778879071263 0.023825919538483 0.014878162262706 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7590000000E+03, Etot,Ep,Ek (eV) = -0.2193382547E+03 -0.2196604466E+03 0.3221918666E+00, SCF = 11 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7590000000E+03 0.49852E+03 0.30000E+03 0.43758E+03 0.10000E+03 0.33108E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.158616700031401 0.967544546232797 0.023978429257697 1 1 1 + 1 0.997143604171868 0.014905554586201 0.080387981097346 1 1 1 + 1 0.055111557409065 0.079109188925971 0.919714656732167 1 1 1 + 1 0.129913054766776 0.141880283823346 0.076600201055274 1 1 1 + 6 0.086081595946937 0.050144181261025 0.022993945247454 1 1 1 + Force (eV/Angstrom) + 1 -0.023122230759997 -0.243201984007786 0.212471348287308 + 1 -0.372395559526143 -0.314777164565078 0.339878709477055 + 1 -0.277491088674762 0.275168281019867 -0.604991042977318 + 1 0.512582427518782 1.192777641901924 0.701167884334118 + 6 0.156991943213497 -0.913205354286518 -0.644542635180486 + Velocity (bohr/fs) + 1 0.002898113292565 -0.030313984993794 -0.013582047639384 + 1 -0.010961964238360 0.005589003712460 -0.016829241440244 + 1 -0.001656031198146 -0.015848326096612 0.022346813899552 + 1 0.007912436629866 -0.034497191661502 0.054052249360702 + 6 0.019625263926789 0.025900534031159 0.015786441778975 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7600000000E+03, Etot,Ep,Ek (eV) = -0.2193397722E+03 -0.2196808392E+03 0.3410670738E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7600000000E+03 0.52772E+03 0.30000E+03 0.43848E+03 0.10000E+03 0.33160E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.158781127832716 0.966056795182911 0.023158009913669 1 1 1 + 1 0.996741749728949 0.015351963607374 0.079334750765343 1 1 1 + 1 0.055156730657075 0.078138836671984 0.921186746623664 1 1 1 + 1 0.130086442021369 0.139483910214103 0.079124945451384 1 1 1 + 6 0.087113814544328 0.051551457759119 0.023855216086026 1 1 1 + Force (eV/Angstrom) + 1 0.242521003555306 -0.613959373978923 0.131967319905672 + 1 -0.504075835140176 -0.330268841654792 0.301246552335166 + 1 -0.304055659931980 0.025834995714107 -0.380916542133174 + 1 0.277665914121220 0.673243803168964 0.558317239071640 + 6 0.288622547420681 0.241259674950895 -0.606142047631963 + Velocity (bohr/fs) + 1 0.000913829312602 -0.022561655620089 -0.016697216072950 + 1 -0.003034991242233 0.011422921742964 -0.022627699517082 + 1 0.003603587541546 -0.018570656638072 0.031263548491698 + 1 0.000765281226352 -0.051373842394527 0.042661227790555 + 6 0.019287035332417 0.026410551652652 0.016735731649842 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7610000000E+03, Etot,Ep,Ek (eV) = -0.2193405967E+03 -0.2196749736E+03 0.3343769199E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7610000000E+03 0.51737E+03 0.30000E+03 0.43927E+03 0.10000E+03 0.33212E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.158713415560735 0.965156723434970 0.022211272012210 1 1 1 + 1 0.996822394531873 0.016114504559330 0.077993168514480 1 1 1 + 1 0.055492944689793 0.077143755269962 0.923023448209464 1 1 1 + 1 0.129994048643723 0.136443110499399 0.081115270960467 1 1 1 + 6 0.088122847858798 0.052939353672186 0.024765178806051 1 1 1 + Force (eV/Angstrom) + 1 0.385355750668077 -0.843374168736736 0.036008616629624 + 1 -0.494010910649446 -0.281630428059841 0.175263275612997 + 1 -0.285401915088390 -0.250781208070190 -0.040311144277799 + 1 -0.093051985582804 -0.107498365398927 0.205496512975679 + 6 0.493912947577660 1.477796137563979 -0.371588404861210 + Velocity (bohr/fs) + 1 -0.004764806756884 -0.009381255541139 -0.018216422199946 + 1 0.005991893981646 0.016957054421903 -0.026937344488408 + 1 0.008934753290918 -0.016536200565942 0.035073211323504 + 1 -0.000904402045844 -0.056490551091669 0.035753151812953 + 6 0.018693078254982 0.025105760530876 0.017477844852110 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7620000000E+03, Etot,Ep,Ek (eV) = -0.2193390010E+03 -0.2196331268E+03 0.2941258454E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7620000000E+03 0.45509E+03 0.30000E+03 0.43942E+03 0.10000E+03 0.33258E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.158276842402918 0.965063925854942 0.021230066816038 1 1 1 + 1 0.997375904477717 0.017146620959406 0.076483825001497 1 1 1 + 1 0.056102344221977 0.076388720573872 0.924898735451146 1 1 1 + 1 0.129990724230980 0.133505207762923 0.082908896081191 1 1 1 + 6 0.089092204746289 0.054208537025014 0.025704991523498 1 1 1 + Force (eV/Angstrom) + 1 0.384942714244175 -0.891876790668702 -0.060857191120595 + 1 -0.351253006945830 -0.179843045740227 -0.015932782372403 + 1 -0.246662262643190 -0.518537147496553 0.319557902451680 + 1 -0.516079653011972 -0.964137699437876 -0.266756753618148 + 6 0.735074159182897 2.553504472311105 0.028266618277933 + Velocity (bohr/fs) + 1 -0.011731531703614 0.006312682196495 -0.017991686994461 + 1 0.013636620655161 0.021130707763590 -0.028378359591769 + 1 0.013746842304605 -0.009578339913428 0.032547650849116 + 1 0.004604699654007 -0.046798471921337 0.036307201010981 + 6 0.017760257194721 0.022045938268746 0.017738431632240 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7630000000E+03, Etot,Ep,Ek (eV) = -0.2193360072E+03 -0.2195830507E+03 0.2470435308E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7630000000E+03 0.38224E+03 0.30000E+03 0.43885E+03 0.10000E+03 0.33296E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.157471803715974 0.965824828946287 0.020307113864414 1 1 1 + 1 0.998265632308126 0.018350882358093 0.074989732280047 1 1 1 + 1 0.056947847823047 0.076130027430315 0.926468143227503 1 1 1 + 1 0.130481389067500 0.131490173532409 0.084957859632112 1 1 1 + 6 0.090002512531415 0.055272595296118 0.026642533560613 1 1 1 + Force (eV/Angstrom) + 1 0.231954621255775 -0.733181908061720 -0.142974622730614 + 1 -0.094189853958895 -0.042602891870405 -0.246520326597207 + 1 -0.216521341969302 -0.747105668712022 0.593446142548101 + 1 -0.807105690230083 -1.538011951945240 -0.610867150285769 + 6 0.892756479899351 3.064300982975924 0.409368511937335 + Velocity (bohr/fs) + 1 -0.017310867834433 0.021010020296002 -0.016148193534227 + 1 0.017665290103128 0.023142550878229 -0.026004684055736 + 1 0.017935962392671 0.001868372994581 0.024290269656632 + 1 0.016571838055306 -0.024168557426142 0.044244597518542 + 6 0.016524707452724 0.017781933209362 0.017406259501280 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7640000000E+03, Etot,Ep,Ek (eV) = -0.2193363282E+03 -0.2195669802E+03 0.2306519975E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7640000000E+03 0.35688E+03 0.30000E+03 0.43803E+03 0.10000E+03 0.33331E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.156444739051938 0.967287530642214 0.019521015613677 1 1 1 + 1 0.999245518266207 0.019595923063712 0.073731607766903 1 1 1 + 1 0.058000604731905 0.076586460655824 0.927469506879810 1 1 1 + 1 0.131744612038536 0.130947317801987 0.087591542621607 1 1 1 + 6 0.090841104465683 0.056090495788224 0.027547190693715 1 1 1 + Force (eV/Angstrom) + 1 -0.053296878126141 -0.383147064831442 -0.195405688422836 + 1 0.207730124377535 0.094480948272119 -0.468060040371678 + 1 -0.223323736780176 -0.902175647852868 0.675662545035811 + 1 -0.778528017097327 -1.499902053150211 -0.543102452937711 + 6 0.853502261283130 2.697227763671609 0.529599272158290 + Velocity (bohr/fs) + 1 -0.018926682239736 0.031106310576288 -0.013087818027099 + 1 0.016638410431917 0.022673355928239 -0.019541884120683 + 1 0.021914004440528 0.016784785029231 0.012812210752659 + 1 0.030912609079006 0.003306911173852 0.054681316775748 + 6 0.015199268868804 0.013408839850929 0.016693567790282 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7650000000E+03, Etot,Ep,Ek (eV) = -0.2193388356E+03 -0.2195807556E+03 0.2419200536E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7650000000E+03 0.37432E+03 0.30000E+03 0.43740E+03 0.10000E+03 0.33369E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.155468689933002 0.969116979079286 0.018921958856947 1 1 1 + 1 0.000026565832594 0.020750527007420 0.072921508334003 1 1 1 + 1 0.059267126171937 0.077906452575008 0.927824129217225 1 1 1 + 1 0.133753038716892 0.131840161938591 0.090745080969542 1 1 1 + 6 0.091611133872258 0.056691725790245 0.028409304688491 1 1 1 + Force (eV/Angstrom) + 1 -0.419399857552171 0.094242125785814 -0.210751661012768 + 1 0.448954694116498 0.186401159432648 -0.622649627823305 + 1 -0.273860343177443 -0.959550493505026 0.525297544745838 + 1 -0.450300762112306 -0.921752547985021 -0.073911068191092 + 6 0.698867601314792 1.610149402276509 0.377242287813062 + Velocity (bohr/fs) + 1 -0.014651523595789 0.033719221464423 -0.009414454172047 + 1 0.010699228782810 0.020133005043521 -0.009677299675588 + 1 0.026410631255632 0.033622588223420 0.001950500651156 + 1 0.042026368876458 0.025208813216479 0.060261703711360 + 6 0.014020995074733 0.010139471024532 0.016005260402183 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7660000000E+03, Etot,Ep,Ek (eV) = -0.2193390626E+03 -0.2195888279E+03 0.2497652579E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7660000000E+03 0.38645E+03 0.30000E+03 0.43689E+03 0.10000E+03 0.33408E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.154894088574240 0.970856219354316 0.018524632693928 1 1 1 + 1 0.000377875874928 0.021726708553979 0.072707406477074 1 1 1 + 1 0.060795785567882 0.080144922146139 0.927675938978608 1 1 1 + 1 0.136192491369863 0.133615303694426 0.093969366677647 1 1 1 + 6 0.092325022678576 0.057163611187111 0.029241114504850 1 1 1 + Force (eV/Angstrom) + 1 -0.756031893220265 0.551903283889074 -0.197216635275812 + 1 0.520217605120982 0.196918473104031 -0.659843015187827 + 1 -0.348261686102940 -0.910530506409995 0.188007476263163 + 1 -0.019747974416657 -0.174216573962742 0.511372945941545 + 6 0.604504248704793 0.343932995102611 0.150719808682635 + Velocity (bohr/fs) + 1 -0.004020696618589 0.027875360221223 -0.005724711771285 + 1 0.001933851280017 0.016666189817725 0.001921806251595 + 1 0.032037220504764 0.050535954337941 -0.004500764813923 + 1 0.046277578515475 0.035120965155649 0.056305215783898 + 6 0.013031714793140 0.008656290929530 0.015604528645176 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7670000000E+03, Etot,Ep,Ek (eV) = -0.2193374812E+03 -0.2195856260E+03 0.2481447998E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7670000000E+03 0.38395E+03 0.30000E+03 0.43636E+03 0.10000E+03 0.33446E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.155043157728687 0.972067180152944 0.018316081455543 1 1 1 + 1 0.000231235837836 0.022514400575468 0.073124903548337 1 1 1 + 1 0.062657799568803 0.083254947646027 0.927347788783202 1 1 1 + 1 0.138650846699968 0.135557204814012 0.096704168376481 1 1 1 + 6 0.092990351169154 0.057607868168012 0.030060816876946 1 1 1 + Force (eV/Angstrom) + 1 -0.916310991404505 0.793172767249364 -0.179295528877930 + 1 0.384429734579440 0.125205876471603 -0.568598426225890 + 1 -0.410187724100509 -0.767239410247176 -0.222305758830520 + 1 0.338661051935079 0.439113760349997 0.956960976894209 + 6 0.601165987736724 -0.582569225122371 0.006384721786417 + Velocity (bohr/fs) + 1 0.011104288597538 0.015710238119125 -0.002319464576541 + 1 -0.006247950289849 0.013752836300405 0.013032062892792 + 1 0.038896780360566 0.065710022657786 -0.004190564662065 + 1 0.043393268349754 0.032725184921382 0.043025326187447 + 6 0.012116591613982 0.008837419681719 0.015485283769556 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7680000000E+03, Etot,Ep,Ek (eV) = -0.2193368675E+03 -0.2195926500E+03 0.2557825149E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7680000000E+03 0.39576E+03 0.30000E+03 0.43595E+03 0.10000E+03 0.33486E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.156069315867544 0.972518919351684 0.018279151134956 1 1 1 + 1 0.999716621293571 0.023182246064429 0.074086660615250 1 1 1 + 1 0.064912443514932 0.087099371446761 0.927232428714807 1 1 1 + 1 0.140785037111298 0.137078788109497 0.098522971097655 1 1 1 + 6 0.093607387509199 0.058098923406449 0.030880006359172 1 1 1 + Force (eV/Angstrom) + 1 -0.803207556577135 0.690770801122899 -0.183115020546953 + 1 0.097006351727356 0.004323700286508 -0.382685446618659 + 1 -0.429316657228832 -0.556945077402744 -0.589454647924755 + 1 0.555871764558534 0.809676789276911 1.166974501606099 + 6 0.574686931496584 -0.939943705865172 -0.018447111887260 + Velocity (bohr/fs) + 1 0.026655939431938 0.002289171937334 0.000958244948590 + 1 -0.010602149273112 0.012581346319774 0.021635654085361 + 1 0.046489416699213 0.077686197510004 0.003151149925351 + 1 0.035302944439988 0.021430887098371 0.023816052175717 + 6 0.011224100260088 0.009993031582554 0.015494439318432 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7690000000E+03, Etot,Ep,Ek (eV) = -0.2193374558E+03 -0.2196196844E+03 0.2822285836E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7690000000E+03 0.43668E+03 0.30000E+03 0.43596E+03 0.10000E+03 0.33529E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.157864300863963 0.972309455677052 0.018417497733350 1 1 1 + 1 0.999109152681946 0.023845952925863 0.075414722564319 1 1 1 + 1 0.067578027539716 0.091476900707208 0.927681292128782 1 1 1 + 1 0.142387149433406 0.137825352225392 0.099224750788385 1 1 1 + 6 0.094178258782737 0.058665485083811 0.031700677712831 1 1 1 + Force (eV/Angstrom) + 1 -0.455631942025743 0.300895386893563 -0.210885820689392 + 1 -0.232695555964355 -0.121389215503666 -0.159685560015448 + 1 -0.388737488675597 -0.312245883783593 -0.830117370313534 + 1 0.617768689476452 0.927174123119951 1.131876980225385 + 6 0.449905089931374 -0.791084155238326 0.054094334367898 + Velocity (bohr/fs) + 1 0.038041121849308 -0.006679644548196 0.004521663045219 + 1 -0.009374950457043 0.013640108971415 0.026540960008217 + 1 0.053888053053367 0.085547324889323 0.015990027637859 + 1 0.024688318289137 0.005722479083401 0.003024804760822 + 6 0.010446418370257 0.011306909682540 0.015467382500922 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7700000000E+03, Etot,Ep,Ek (eV) = -0.2193387302E+03 -0.2196568316E+03 0.3181013579E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7700000000E+03 0.49219E+03 0.30000E+03 0.43652E+03 0.10000E+03 0.33578E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.160095414817739 0.971811976217627 0.018757703342527 1 1 1 + 1 0.998724419266965 0.024625853028175 0.076895634852381 1 1 1 + 1 0.070615709435576 0.096153310399804 0.928924740359594 1 1 1 + 1 0.143397936192974 0.137684429213392 0.098843102646885 1 1 1 + 6 0.094712988816132 0.059295595191870 0.032517003624812 1 1 1 + Force (eV/Angstrom) + 1 -0.020025460288142 -0.178477400265647 -0.237389951507814 + 1 -0.494564160432726 -0.213910377334072 0.045891138913351 + 1 -0.292726181359777 -0.078723833099648 -0.893796086306007 + 1 0.529882864219975 0.801367912523892 0.869910169693989 + 6 0.271620129953417 -0.327432601029149 0.215921593678608 + Velocity (bohr/fs) + 1 0.042343057322041 -0.007786815963196 0.008575953878496 + 1 -0.002797476088646 0.016672621879665 0.027570138266259 + 1 0.060051339320420 0.089083328924249 0.031581426856867 + 1 0.014308740666324 -0.009910781879366 -0.015079736674265 + 6 0.009898769076854 0.012155881962853 0.015262436051197 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7710000000E+03, Etot,Ep,Ek (eV) = -0.2193399571E+03 -0.2196859022E+03 0.3459451033E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7710000000E+03 0.53527E+03 0.30000E+03 0.43751E+03 0.10000E+03 0.33632E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.162345697056946 0.971485334566772 0.019325137603801 1 1 1 + 1 0.998813080563244 0.025610507234030 0.078332620337424 1 1 1 + 1 0.073933587587431 0.100905074210674 0.931023726403401 1 1 1 + 1 0.143901521328207 0.136776440243296 0.097628780190199 1 1 1 + 6 0.095225899384568 0.059952008225878 0.033315984380351 1 1 1 + Force (eV/Angstrom) + 1 0.363629261232193 -0.572913501529840 -0.240722326030971 + 1 -0.625323214191611 -0.256536745692727 0.197500971385047 + 1 -0.146568800630619 0.120699225381281 -0.772324242114844 + 1 0.280823880205085 0.439559533638106 0.383453771435765 + 6 0.119672652434892 0.268387014523420 0.434234934133221 + Velocity (bohr/fs) + 1 0.039235439585711 -0.000991094591894 0.012900091706873 + 1 0.007330997049636 0.020927434601486 0.025368854005818 + 1 0.064024406189188 0.088703695540726 0.046650134098270 + 1 0.006976555600224 -0.021133964308069 -0.026415397114658 + 6 0.009601771536252 0.012200698516505 0.014768956747571 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7720000000E+03, Etot,Ep,Ek (eV) = -0.2193403310E+03 -0.2196899961E+03 0.3496651172E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7720000000E+03 0.54103E+03 0.30000E+03 0.43854E+03 0.10000E+03 0.33686E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.164247914913615 0.971707083283298 0.020122990251893 1 1 1 + 1 0.999500298580996 0.026840717321954 0.079580558732519 1 1 1 + 1 0.077391760771975 0.105541305236276 0.933861977927495 1 1 1 + 1 0.144136303039496 0.135447706756803 0.096047417414111 1 1 1 + 6 0.095729196551941 0.060586861513708 0.034080082692050 1 1 1 + Force (eV/Angstrom) + 1 0.614705054066066 -0.787331500725204 -0.207520416916212 + 1 -0.592721245760340 -0.243937209178794 0.274432414060654 + 1 0.033523167359022 0.261639273944925 -0.482230592005492 + 1 -0.098914208982640 -0.104642127328522 -0.270388564459249 + 6 0.036989662667901 0.872581689158929 0.691568410311810 + Velocity (bohr/fs) + 1 0.030387199077524 0.011311218371893 0.016954083817368 + 1 0.018347221424874 0.025453815667285 0.021100599245692 + 1 0.065046812268528 0.085245753869175 0.057996565200016 + 1 0.005331330142452 -0.024163020649103 -0.027437980222285 + 6 0.009482862309236 0.011334684845540 0.013914453829164 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7730000000E+03, Etot,Ep,Ek (eV) = -0.2193389568E+03 -0.2196661972E+03 0.3272404925E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7730000000E+03 0.50633E+03 0.30000E+03 0.43922E+03 0.10000E+03 0.33737E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.165561739706530 0.972682462364235 0.021119480560589 1 1 1 + 1 0.000754866854676 0.028304423069174 0.080565811587884 1 1 1 + 1 0.080817845723278 0.109927096261464 0.937161818523598 1 1 1 + 1 0.144465765010996 0.134219136269605 0.094724869422110 1 1 1 + 6 0.096229522309762 0.061151619607955 0.034788626753414 1 1 1 + Force (eV/Angstrom) + 1 0.699226060810799 -0.789649261055349 -0.136862222007720 + 1 -0.395003554780508 -0.179460496020662 0.267782708170740 + 1 0.219196569542885 0.328070564187077 -0.083311221426936 + 1 -0.500076944335423 -0.660268988660536 -0.934462133109533 + 6 -0.028799532115984 1.296990940556525 0.893526271004998 + Velocity (bohr/fs) + 1 0.018503757667134 0.025573730520171 0.020068745511632 + 1 0.027280391256929 0.029283104559270 0.016196703170845 + 1 0.062761167189635 0.079912306604530 0.063111432280152 + 1 0.010748719376334 -0.017245019904548 -0.016541082728410 + 6 0.009476645867889 0.009687944184362 0.012711341369231 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7740000000E+03, Etot,Ep,Ek (eV) = -0.2193367503E+03 -0.2196349770E+03 0.2982267033E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7740000000E+03 0.46144E+03 0.30000E+03 0.43944E+03 0.10000E+03 0.33783E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.166206268287457 0.974413690359916 0.022246974806192 1 1 1 + 1 0.002387530851262 0.029939907640040 0.081294743973719 1 1 1 + 1 0.084034116650336 0.113998859537714 0.940541404266575 1 1 1 + 1 0.145273898507065 0.133622572450596 0.094296784610174 1 1 1 + 6 0.096732161557316 0.061612189369829 0.035425393125978 1 1 1 + Force (eV/Angstrom) + 1 0.602031992958311 -0.569984809707654 -0.032382353776348 + 1 -0.052291305756265 -0.072136062604344 0.179846764082395 + 1 0.382979281879698 0.334184056243198 0.335678685673114 + 1 -0.733360222035746 -0.950663835296994 -1.360251761979288 + 6 -0.203425149133626 1.256641278672309 0.891495133696258 + Velocity (bohr/fs) + 1 0.006734933817329 0.037870518104044 0.021599425451839 + 1 0.031325810539701 0.031558591401482 0.012148257596449 + 1 0.057314974944007 0.073922750613704 0.060828973221756 + 1 0.021904158298521 -0.002675438887077 0.004212743569745 + 6 0.009652908151025 0.007749696092779 0.011356481297743 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7750000000E+03, Etot,Ep,Ek (eV) = -0.2193386635E+03 -0.2196205714E+03 0.2819079469E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7750000000E+03 0.43619E+03 0.30000E+03 0.43941E+03 0.10000E+03 0.33826E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.166274534404830 0.976690505391620 0.023405465303125 1 1 1 + 1 0.004070247863351 0.031644440543277 0.081851527801762 1 1 1 + 1 0.086883801437376 0.117750743256427 0.943599679799080 1 1 1 + 1 0.146784001289093 0.133935980012089 0.095170727000411 1 1 1 + 6 0.097251142111805 0.061971812120339 0.035990544972647 1 1 1 + Force (eV/Angstrom) + 1 0.335488759791022 -0.156026769645834 0.094958305550281 + 1 0.335809633202485 0.043012778994454 0.049515155621197 + 1 0.492426909445771 0.330494951599924 0.619755854290919 + 1 -0.625252853148184 -0.765202795833407 -1.346624616794743 + 6 -0.541896686281735 0.540459759493373 0.588148063410920 + Velocity (bohr/fs) + 1 -0.001744181115089 0.044436704085050 0.021033476713595 + 1 0.028761617185246 0.031821987884401 0.010073865032249 + 1 0.049397635848278 0.067911268004770 0.052187842611047 + 1 0.034191711805351 0.012843183320901 0.028694245292417 + 6 0.010218619459894 0.006385667384425 0.010233408217203 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7760000000E+03, Etot,Ep,Ek (eV) = -0.2193398817E+03 -0.2196094667E+03 0.2695850031E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7760000000E+03 0.41712E+03 0.30000E+03 0.43919E+03 0.10000E+03 0.33868E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.166021672107979 0.979116668583735 0.024473062113790 1 1 1 + 1 0.005431529322551 0.033307801797369 0.082360915933405 1 1 1 + 1 0.089262137280713 0.121186278612880 0.946064727663335 1 1 1 + 1 0.148892593443303 0.134981836435771 0.097333652747398 1 1 1 + 6 0.097813653665853 0.062288019300780 0.036508450409183 1 1 1 + Force (eV/Angstrom) + 1 -0.055864452741207 0.389936413865821 0.228929703828254 + 1 0.658893084878541 0.135947133726597 -0.070134643080255 + 1 0.544009716035374 0.359971360180652 0.723215715181867 + 1 -0.259846107165078 -0.236585027395040 -0.976744845613381 + 6 -0.887432930215597 -0.656242701424376 0.100083776985630 + Velocity (bohr/fs) + 1 -0.004273156212888 0.042321181040546 0.018104172323586 + 1 0.019765337747736 0.030203440600186 0.010260351575080 + 1 0.040023907062167 0.061666560143763 0.040041753839000 + 1 0.042196714136287 0.021903541788851 0.049707237958934 + 6 0.011303503720265 0.006473548507065 0.009711029136468 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7770000000E+03, Etot,Ep,Ek (eV) = -0.2193388370E+03 -0.2195856389E+03 0.2468019529E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7770000000E+03 0.38187E+03 0.30000E+03 0.43861E+03 0.10000E+03 0.33906E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.165822283027732 0.981169586298679 0.025321528385462 1 1 1 + 1 0.006162121122811 0.034841035033165 0.082937436647161 1 1 1 + 1 0.091119749337231 0.124277250914125 0.947837516520451 1 1 1 + 1 0.151249909186309 0.136254151041612 0.100431514507055 1 1 1 + 6 0.098447453425702 0.062656942988760 0.037018316034881 1 1 1 + Force (eV/Angstrom) + 1 -0.436460506348473 0.901584348447465 0.341941674598599 + 1 0.772757964362914 0.171157576148516 -0.106128764244457 + 1 0.541936454392110 0.444265239942193 0.641008742155184 + 1 0.171270063312935 0.350282310795905 -0.470336035902982 + 6 -1.047119245785483 -1.874108035297100 -0.403120561362868 + Velocity (bohr/fs) + 1 0.000179523794437 0.030640423095567 0.012941103650051 + 1 0.006817214995213 0.027425927543882 0.011854511154698 + 1 0.030202404591452 0.054392892285957 0.027703449931108 + 1 0.042997812622778 0.020875242062543 0.062794911031664 + 6 0.012771860061859 0.008394125577465 0.009941038949383 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7780000000E+03, Etot,Ep,Ek (eV) = -0.2193372847E+03 -0.2195622942E+03 0.2250095396E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7780000000E+03 0.34815E+03 0.30000E+03 0.43771E+03 0.10000E+03 0.33941E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.166040672088137 0.982359511309227 0.025842689540295 1 1 1 + 1 0.006153032285692 0.036210436964911 0.083615543362745 1 1 1 + 1 0.092458622124159 0.126942974416911 0.948996734535431 1 1 1 + 1 0.153443285953029 0.137191176909115 0.103979579920200 1 1 1 + 6 0.099165369122374 0.063176415292600 0.037560564661663 1 1 1 + Force (eV/Angstrom) + 1 -0.607944143499133 1.148713269780361 0.401406749865776 + 1 0.619893886020236 0.143703686631070 -0.025082273092462 + 1 0.499650085166715 0.557630926400194 0.447366111118521 + 1 0.516590820397630 0.791063764214505 -0.005761529632005 + 6 -1.023474614245703 -2.647915561125996 -0.816650590219486 + Velocity (bohr/fs) + 1 0.009625316899326 0.012097143813871 0.006218119964216 + 1 -0.005778191629776 0.024578262756680 0.013041208582695 + 1 0.020782099008798 0.045331553942402 0.017859981993573 + 1 0.036776668745811 0.010552692381059 0.067100827423784 + 6 0.014343474238493 0.011826414510798 0.010866864950841 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7790000000E+03, Etot,Ep,Ek (eV) = -0.2193372708E+03 -0.2195619351E+03 0.2246643220E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7790000000E+03 0.34762E+03 0.30000E+03 0.43681E+03 0.10000E+03 0.33976E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.166840982697452 0.982449892862779 0.025979625861116 1 1 1 + 1 0.005550583656939 0.037442286338904 0.084317658723472 1 1 1 + 1 0.093319231974299 0.129074935968241 0.949727735611246 1 1 1 + 1 0.155142184183238 0.137370999905466 0.107533160245008 1 1 1 + 6 0.099965501363471 0.063908596797370 0.038168415491564 1 1 1 + Force (eV/Angstrom) + 1 -0.449145254815583 0.990801773932971 0.388486751037684 + 1 0.271154022854316 0.082653036088297 0.140970939390964 + 1 0.431600417900482 0.654163206761532 0.233394579847475 + 1 0.717389602863951 1.019373143468034 0.337063951562958 + 6 -0.964218513443218 -2.747989417098842 -1.098906042499781 + Velocity (bohr/fs) + 1 0.019185833267488 -0.007253034731066 -0.000925826192592 + 1 -0.013836997376190 0.022531049762158 0.011993089575166 + 1 0.012359693399937 0.034371858704321 0.011703053602126 + 1 0.025616316505601 -0.005821241287199 0.064104465684907 + 6 0.015852165420561 0.015921993524744 0.012320803368335 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7800000000E+03, Etot,Ep,Ek (eV) = -0.2193383823E+03 -0.2195851939E+03 0.2468116102E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7800000000E+03 0.38188E+03 0.30000E+03 0.43626E+03 0.10000E+03 0.34014E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.168071213234711 0.981591883171651 0.025744704315863 1 1 1 + 1 0.004688587550576 0.038595020578232 0.084884837300485 1 1 1 + 1 0.093766715739782 0.130580735279850 0.950235332387730 1 1 1 + 1 0.156154400136244 0.136575083263716 0.110764104388726 1 1 1 + 6 0.100843090058440 0.064861526516946 0.038864542333597 1 1 1 + Force (eV/Angstrom) + 1 -0.037529717532626 0.509690539862111 0.312279088395938 + 1 -0.134497146329619 0.022878130428856 0.323292403210695 + 1 0.346530453605900 0.694382702212988 0.059148166604688 + 1 0.765733659476666 1.036551250302132 0.530238080255300 + 6 -0.933249585229898 -2.264674890430994 -1.227587132915158 + Velocity (bohr/fs) + 1 0.023587413726556 -0.020823770895112 -0.007263684928887 + 1 -0.015072948003373 0.021576605940806 0.007794204132594 + 1 0.005322130687200 0.022175354551954 0.009057241696055 + 1 0.012202669326644 -0.024415410190680 0.056260422139907 + 6 0.017292374348613 0.019726686680891 0.014086649257722 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7810000000E+03, Etot,Ep,Ek (eV) = -0.2193390284E+03 -0.2196168890E+03 0.2778605425E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7810000000E+03 0.42993E+03 0.30000E+03 0.43620E+03 0.10000E+03 0.34057E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.169337367057999 0.980245999863197 0.025210870555146 1 1 1 + 1 0.003955331540739 0.039725855968401 0.085142561763928 1 1 1 + 1 0.093882502028674 0.131421874421725 0.950686312790663 1 1 1 + 1 0.156433659086638 0.134786984173052 0.113487506896831 1 1 1 + 6 0.101795647448203 0.065996379404081 0.039659282243942 1 1 1 + Force (eV/Angstrom) + 1 0.423383897697206 -0.063318843225664 0.204631970545428 + 1 -0.465519744827104 -0.007075059128390 0.459091578677296 + 1 0.250163194156665 0.653765946386403 -0.043748054085600 + 1 0.661962424887185 0.855352367887403 0.554025881142951 + 6 -0.864694795268498 -1.434623307287868 -1.179650448252128 + Velocity (bohr/fs) + 1 0.020097675572840 -0.024860840909040 -0.011938726271437 + 1 -0.009646281802555 0.021433679976288 0.000718175485487 + 1 -0.000074479472079 0.009982443297525 0.008917960166938 + 1 -0.000709683975813 -0.041526144190588 0.046454133885685 + 6 0.018657043167416 0.022534513750872 0.015913781454970 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7820000000E+03, Etot,Ep,Ek (eV) = -0.2193394496E+03 -0.2196458613E+03 0.3064116302E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7820000000E+03 0.47410E+03 0.30000E+03 0.43658E+03 0.10000E+03 0.34105E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.170198259614828 0.978960725082219 0.024481163942409 1 1 1 + 1 0.003667669051054 0.040863463575081 0.084960845720522 1 1 1 + 1 0.093758833171925 0.131637231579821 0.951179168644931 1 1 1 + 1 0.156079290418889 0.132180145433184 0.115680598187469 1 1 1 + 6 0.102817666470977 0.067246476743044 0.040548784429908 1 1 1 + Force (eV/Angstrom) + 1 0.771246427791403 -0.535571095032975 0.095253024439341 + 1 -0.646302522778411 0.002438406945872 0.514437081645782 + 1 0.146429810884599 0.529747140639450 -0.074071012615198 + 1 0.407435785698131 0.490682499099739 0.385653144878612 + 6 -0.677026233078870 -0.480661024495646 -0.928737652163021 + Velocity (bohr/fs) + 1 0.009293213056288 -0.019444367083290 -0.014650942861338 + 1 0.000409248983087 0.021475614735217 -0.008086601770563 + 1 -0.003661341588226 -0.000721472812583 0.009983538080661 + 1 -0.010381523569213 -0.053699938004492 0.037955499121757 + 6 0.019827234324329 0.023988245487559 0.017514082070374 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7830000000E+03, Etot,Ep,Ek (eV) = -0.2193397712E+03 -0.2196647838E+03 0.3250126180E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7830000000E+03 0.50288E+03 0.30000E+03 0.43724E+03 0.10000E+03 0.34155E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.170320918370657 0.978188096675921 0.023660281539736 1 1 1 + 1 0.003998644587807 0.041998737149002 0.084286712690179 1 1 1 + 1 0.093495002322881 0.131345517027618 0.951742924957491 1 1 1 + 1 0.155334925949666 0.129103627491778 0.117504543927798 1 1 1 + 6 0.103894071559213 0.068535185971276 0.041512892863431 1 1 1 + Force (eV/Angstrom) + 1 0.937130302975694 -0.813620666422261 0.003431237294888 + 1 -0.648213175303747 0.050499114925011 0.480082024799536 + 1 0.038854472536146 0.335605959581075 -0.048456874510488 + 1 0.024119060572983 -0.015710711190735 0.025192262576873 + 6 -0.355257992793664 0.449102169625169 -0.468458608629115 + Velocity (bohr/fs) + 1 -0.006157669076789 -0.007242021718985 -0.015543461981381 + 1 0.012117093693371 0.020996837779225 -0.017081220589727 + 1 -0.005337087676713 -0.008547889851754 0.011091703456540 + 1 -0.014284587187212 -0.057995672650926 0.034239735583664 + 6 0.020610754721551 0.024012199168032 0.018574576594862 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7840000000E+03, Etot,Ep,Ek (eV) = -0.2193393050E+03 -0.2196689396E+03 0.3296345324E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7840000000E+03 0.51003E+03 0.30000E+03 0.43797E+03 0.10000E+03 0.34206E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.169546559985571 0.978194262511647 0.022836114771316 1 1 1 + 1 0.004950087019471 0.043085673184861 0.083153047187219 1 1 1 + 1 0.093193980137952 0.130732561878048 0.952353063984273 1 1 1 + 1 0.154567474818228 0.126042147776315 0.119304375741518 1 1 1 + 6 0.104999014809647 0.069787818458602 0.042514632956277 1 1 1 + Force (eV/Angstrom) + 1 0.907366470134099 -0.864374662988304 -0.057325560212238 + 1 -0.471394871560915 0.129740117563294 0.360870017122352 + 1 -0.069004584879754 0.092591894494789 0.009008018133131 + 1 -0.405472584293004 -0.556144138162574 -0.439940561103779 + 6 0.032808013321574 1.201243184988089 0.124210090729988 + Velocity (bohr/fs) + 1 -0.022839646607215 0.007934085276417 -0.015056031535835 + 1 0.022243040538587 0.019366720085171 -0.024686949844463 + 1 -0.005064404360598 -0.012420592197677 0.011448486371686 + 1 -0.010835553821260 -0.052823709280400 0.037990797606474 + 6 0.020855499463036 0.022759560393370 0.018835866779025 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7850000000E+03, Etot,Ep,Ek (eV) = -0.2193384923E+03 -0.2196647958E+03 0.3263034763E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7850000000E+03 0.50488E+03 0.30000E+03 0.43864E+03 0.10000E+03 0.34256E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.167903674273798 0.979027804099080 0.022066819785358 1 1 1 + 1 0.006352746617613 0.044048422531901 0.081673958438450 1 1 1 + 1 0.092959008848231 0.130030978160810 0.952954580574404 1 1 1 + 1 0.154188140320226 0.123513006864929 0.121525316789503 1 1 1 + 6 0.106101322565809 0.070943954108283 0.043506395151966 1 1 1 + Force (eV/Angstrom) + 1 0.696983108071916 -0.688182175884001 -0.077077243474357 + 1 -0.156805729341737 0.222451693194934 0.180240987662449 + 1 -0.173620052985421 -0.163407231433868 0.061529194421771 + 1 -0.715056580036139 -0.935626799259372 -0.777799458001745 + 6 0.343144289797736 1.564235416023351 0.612246546783506 + Velocity (bohr/fs) + 1 -0.037349687505503 0.021975702848407 -0.013840467169547 + 1 0.027924605538665 0.016181430764462 -0.029580860072383 + 1 -0.002870061265939 -0.011780124902289 0.010810534485809 + 1 -0.000701276215553 -0.039331850893107 0.049004268561140 + 6 0.020570145593923 0.020660517477024 0.018276884298523 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7860000000E+03, Etot,Ep,Ek (eV) = -0.2193391081E+03 -0.2196631685E+03 0.3240604413E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7860000000E+03 0.50141E+03 0.30000E+03 0.43926E+03 0.10000E+03 0.34306E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.165593639294860 0.980520070738813 0.021371302809086 1 1 1 + 1 0.007905499993073 0.044798242064179 0.080022343782755 1 1 1 + 1 0.092890225934919 0.129485807150621 0.953497201681283 1 1 1 + 1 0.154493254939897 0.121879443947094 0.124490764171139 1 1 1 + 6 0.107176065263341 0.071974433460500 0.044448975086843 1 1 1 + Force (eV/Angstrom) + 1 0.325682074090228 -0.291223709201475 -0.045130222004218 + 1 0.219218364315182 0.301714341369253 -0.028527910228928 + 1 -0.268714739165698 -0.395634153005476 0.083280049760938 + 1 -0.754400954833063 -1.003422807267682 -0.731542377276335 + 6 0.473309545504456 1.386375075044648 0.725892425740987 + Velocity (bohr/fs) + 1 -0.046598864754653 0.030833634836337 -0.012735199747622 + 1 0.027360133868440 0.011440774050778 -0.030952981827061 + 1 0.001130498220620 -0.006724048930915 0.009500852304267 + 1 0.012588775540555 -0.021794719661411 0.062655041470539 + 6 0.019950443948469 0.018420956466533 0.017261215209514 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7870000000E+03, Etot,Ep,Ek (eV) = -0.2193403443E+03 -0.2196560718E+03 0.3157274859E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7870000000E+03 0.48852E+03 0.30000E+03 0.43976E+03 0.10000E+03 0.34355E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.162971862819547 0.982291095474582 0.020718984289403 1 1 1 + 1 0.009248418482424 0.045259261911921 0.078398035921417 1 1 1 + 1 0.093078655627242 0.129319335469276 0.953960107478676 1 1 1 + 1 0.155520478945487 0.121206353073377 0.128156440805461 1 1 1 + 6 0.108212786621864 0.072893544180450 0.045333243495435 1 1 1 + Force (eV/Angstrom) + 1 -0.142977278333017 0.255773358263853 0.032871144148754 + 1 0.533889279244511 0.332215914200113 -0.217515046696337 + 1 -0.351333662020132 -0.571106397154267 0.047856688031897 + 1 -0.524329445233109 -0.775178484870436 -0.269113647962088 + 6 0.482488268845900 0.753785791963316 0.410872413958609 + Velocity (bohr/fs) + 1 -0.048251281469042 0.031154254512343 -0.012624326329836 + 1 0.020548885960062 0.005707388970664 -0.028727722808566 + 1 0.006738333185231 0.002019335373480 0.008314826855393 + 1 0.024153855031268 -0.005708713318873 0.071705163743493 + 6 0.019224977972729 0.016796539808205 0.016398392339198 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7880000000E+03, Etot,Ep,Ek (eV) = -0.2193394698E+03 -0.2196284682E+03 0.2889984118E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7880000000E+03 0.44716E+03 0.30000E+03 0.43983E+03 0.10000E+03 0.34400E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.160486943587051 0.983817295039482 0.020035201650324 1 1 1 + 1 0.010080300424017 0.045402286099320 0.076981932537807 1 1 1 + 1 0.093603380406825 0.129699524402690 0.954377205057792 1 1 1 + 1 0.157049588866372 0.121275259748975 0.132079711879223 1 1 1 + 6 0.109210749307101 0.073752102677423 0.046184506190349 1 1 1 + Force (eV/Angstrom) + 1 -0.590175279365528 0.785611545397921 0.122540762723575 + 1 0.666957710284217 0.285239343143178 -0.344725354107475 + 1 -0.416602199881405 -0.668894452947084 -0.046787981991903 + 1 -0.176349542355369 -0.416883164580617 0.373865599422861 + 6 0.517910672233803 0.010658572822610 -0.100521935970818 + Velocity (bohr/fs) + 1 -0.041620511129833 0.021735772562861 -0.014029900997248 + 1 0.009688198758628 0.000123006889215 -0.023642714328397 + 1 0.013683690303667 0.013234137492231 0.008305161275921 + 1 0.030490928263055 0.005072517605970 0.070757767290426 + 6 0.018465659021563 0.016216314190745 0.016162831314728 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7890000000E+03, Etot,Ep,Ek (eV) = -0.2193378129E+03 -0.2195921785E+03 0.2543656285E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7890000000E+03 0.39357E+03 0.30000E+03 0.43937E+03 0.10000E+03 0.34439E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.158566937622278 0.984591510573896 0.019234123514263 1 1 1 + 1 0.010273773281526 0.045272280400426 0.075895798797224 1 1 1 + 1 0.094526875040556 0.130719976262029 0.954839087894307 1 1 1 + 1 0.158747499819283 0.121743205216938 0.135645120391058 1 1 1 + 6 0.110167107808707 0.074609804962611 0.047043843893767 1 1 1 + Force (eV/Angstrom) + 1 -0.859358088606707 1.039388271268020 0.151663161992173 + 1 0.556979753442787 0.154111643478500 -0.389321968007716 + 1 -0.462068593350977 -0.680557258136299 -0.191954594063483 + 1 0.140884720909494 -0.081464407463340 0.942295057241810 + 6 0.630077728642032 -0.439753004383003 -0.504401114551497 + Velocity (bohr/fs) + 1 -0.028510657305938 0.005230129192543 -0.016509853132458 + 1 -0.001381323056862 -0.003850566496027 -0.017003851570644 + 1 0.021630555076237 0.025438833890118 0.010464394269643 + 1 0.030811678813073 0.009579667263469 0.058854161482598 + 6 0.017594317287071 0.016542003793507 0.016621977678641 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7900000000E+03, Etot,Ep,Ek (eV) = -0.2193374246E+03 -0.2195726097E+03 0.2351850995E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7900000000E+03 0.36389E+03 0.30000E+03 0.43861E+03 0.10000E+03 0.34476E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.157469505565546 0.984370828074993 0.018287874044483 1 1 1 + 1 0.009934107487564 0.044994759691746 0.075182322388847 1 1 1 + 1 0.095892659766922 0.132391854634824 0.955484708851984 1 1 1 + 1 0.160310556516444 0.122289128069301 0.138308568081159 1 1 1 + 6 0.111072851656224 0.075502832962691 0.047943700547109 1 1 1 + Force (eV/Angstrom) + 1 -0.856789031700949 0.840437375871696 0.063717442210452 + 1 0.264723438319965 -0.029774940348425 -0.369289407045791 + 1 -0.483298586417266 -0.616565847570962 -0.354214501987342 + 1 0.338768257083727 0.149834555953514 1.263362775101001 + 6 0.750878687757841 -0.356581354365086 -0.607336113538052 + Velocity (bohr/fs) + 1 -0.012989498300813 -0.011771369353769 -0.018457796036007 + 1 -0.008812962071635 -0.004975091145818 -0.010142826874118 + 1 0.030180634578034 0.037170260487912 0.015404050831238 + 1 0.026473606598507 0.008961314714691 0.038905775052560 + 6 0.016546149066725 0.017146434431358 0.017465804187588 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7910000000E+03, Etot,Ep,Ek (eV) = -0.2193384594E+03 -0.2195752926E+03 0.2368331796E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7910000000E+03 0.36644E+03 0.30000E+03 0.43789E+03 0.10000E+03 0.34512E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.157192188326512 0.983345682493818 0.017280634509973 1 1 1 + 1 0.009341049544164 0.044745739429352 0.074822328230512 1 1 1 + 1 0.097721055845007 0.134653907215003 0.956469382424686 1 1 1 + 1 0.161549345678518 0.122691629921869 0.139762730295312 1 1 1 + 6 0.111918276810799 0.076424505431676 0.048892345002186 1 1 1 + Force (eV/Angstrom) + 1 -0.670993891028668 0.304553028745725 -0.125995993737477 + 1 -0.103174499404286 -0.226074259587534 -0.313357883518873 + 1 -0.473906898986738 -0.495856304837116 -0.495474476826186 + 1 0.403316268652309 0.257802337350817 1.320150688055801 + 6 0.851665397703758 0.160938951721237 -0.386056938819079 + Velocity (bohr/fs) + 1 0.000828059289909 -0.022126879041204 -0.017894537041821 + 1 -0.010274041217093 -0.002661142611599 -0.003968835719227 + 1 0.038837781954111 0.047231216745121 0.023088798594999 + 1 0.019762053851719 0.005274569585173 0.015539990861313 + 6 0.015329792227265 0.017294930174285 0.018219805556080 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7920000000E+03, Etot,Ep,Ek (eV) = -0.2193390295E+03 -0.2195874345E+03 0.2484049805E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7920000000E+03 0.38435E+03 0.30000E+03 0.43736E+03 0.10000E+03 0.34551E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.157557143586607 0.982029020048622 0.016393997804879 1 1 1 + 1 0.008846749792850 0.044713116486866 0.074762278905745 1 1 1 + 1 0.100003073591539 0.137390591341571 0.957928322059629 1 1 1 + 1 0.162402082223317 0.122847364473414 0.139953249884724 1 1 1 + 6 0.112695286994419 0.077333249544363 0.049872001723732 1 1 1 + Force (eV/Angstrom) + 1 -0.417685012075682 -0.327149449777954 -0.336045888818034 + 1 -0.416388032094206 -0.389948761079675 -0.253270318834768 + 1 -0.432805189342256 -0.351101771439052 -0.576592625307625 + 1 0.326515152691769 0.241012928428808 1.092050357381449 + 6 0.945674850012765 0.832025989027582 0.069733209840112 + Velocity (bohr/fs) + 1 0.010674277111595 -0.021922512737385 -0.013715742903888 + 1 -0.005575019455458 0.002910286050577 0.001155856867702 + 1 0.047038257500928 0.054891265710038 0.032784776148135 + 1 0.013161320497584 0.000763190017108 -0.006276411436323 + 6 0.013965581954999 0.016541253749417 0.018459900374511 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7930000000E+03, Etot,Ep,Ek (eV) = -0.2193390692E+03 -0.2195999078E+03 0.2608386642E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7930000000E+03 0.40359E+03 0.30000E+03 0.43702E+03 0.10000E+03 0.34591E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.158321905164079 0.981025503665568 0.015829022795544 1 1 1 + 1 0.008751014895190 0.045053750840251 0.074944658853149 1 1 1 + 1 0.102699370624830 0.140463348590720 0.959939173703588 1 1 1 + 1 0.162942279852447 0.122772402474762 0.139098463515934 1 1 1 + 6 0.113396330351665 0.078175156335696 0.050846056720072 1 1 1 + Force (eV/Angstrom) + 1 -0.199270076910995 -0.839381743856141 -0.495619339942994 + 1 -0.602994794081181 -0.498234440347772 -0.205478472302878 + 1 -0.360001499051741 -0.205004164243637 -0.579187177816588 + 1 0.116697110772282 0.111072205708498 0.605369801151528 + 6 1.047532470894034 1.435704007492593 0.667257281897545 + Velocity (bohr/fs) + 1 0.016254135575866 -0.011372184081653 -0.006194005343113 + 1 0.003644471545597 0.010943182841247 0.005304867664271 + 1 0.054208551076157 0.059920792927889 0.043237867195474 + 1 0.009152824994579 -0.002421134500074 -0.021628200258702 + 6 0.012452705411232 0.014820010061746 0.017900512690032 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7940000000E+03, Etot,Ep,Ek (eV) = -0.2193387539E+03 -0.2196108991E+03 0.2721451857E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7940000000E+03 0.42108E+03 0.30000E+03 0.43686E+03 0.10000E+03 0.34633E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.159277407211785 0.980825439918311 0.015738452510810 1 1 1 + 1 0.009232464050223 0.045871293081222 0.075323721920456 1 1 1 + 1 0.105740259562128 0.143732334954114 0.962504420851193 1 1 1 + 1 0.163370775503394 0.122591122633133 0.137664219747782 1 1 1 + 6 0.114013224577381 0.078901731861678 0.051766510398707 1 1 1 + Force (eV/Angstrom) + 1 -0.062447915336370 -1.119115565633086 -0.562811968748511 + 1 -0.612924169302898 -0.535702477531997 -0.181047969797945 + 1 -0.257766088904274 -0.081120979222459 -0.490190142614368 + 1 -0.190866210631992 -0.098284437474660 -0.063919912528856 + 6 1.125018326061513 1.840816991438750 1.289235841283918 + Velocity (bohr/fs) + 1 0.018621162577284 0.006340835852351 0.003378647516193 + 1 0.014641472528035 0.020294303799224 0.008800685882033 + 1 0.059795757934716 0.062508562819264 0.052909517854368 + 1 0.009823624355874 -0.002536789493594 -0.026525175416119 + 6 0.010803704273027 0.012333077712839 0.016415502815216 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7950000000E+03, Etot,Ep,Ek (eV) = -0.2193382702E+03 -0.2196247910E+03 0.2865207865E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7950000000E+03 0.44332E+03 0.30000E+03 0.43692E+03 0.10000E+03 0.34678E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.160292684138495 0.981696588831501 0.016186603449236 1 1 1 + 1 0.010300601613688 0.047201607455643 0.075876083334557 1 1 1 + 1 0.109027881103589 0.147078969973857 0.965538875918802 1 1 1 + 1 0.163981967479509 0.122503920237106 0.136291159848087 1 1 1 + 6 0.114539745170085 0.079480433068307 0.052583398718373 1 1 1 + Force (eV/Angstrom) + 1 -0.015861248856350 -1.143467137437236 -0.527983874838105 + 1 -0.440296694720129 -0.502532782794675 -0.182528220423443 + 1 -0.137571945685239 0.010925831296463 -0.330901879082422 + 1 -0.491260944345710 -0.296844111283281 -0.719334556855552 + 6 1.084029549279776 1.939032538019918 1.754071005123825 + Velocity (bohr/fs) + 1 0.019329405463113 0.026804061575275 0.013244011347823 + 1 0.024167001140691 0.029684299778922 0.012088937682900 + 1 0.063371269860836 0.063143421007968 0.060335629331519 + 1 0.015992911306182 0.001036827803062 -0.019441273915523 + 6 0.009127001262955 0.009464110881289 0.014105583774120 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7960000000E+03, Etot,Ep,Ek (eV) = -0.2193384955E+03 -0.2196490633E+03 0.3105677172E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7960000000E+03 0.48053E+03 0.30000E+03 0.43736E+03 0.10000E+03 0.34726E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.161323143385161 0.983662259626117 0.017140138307435 1 1 1 + 1 0.011790189301001 0.049012944072763 0.076603159985056 1 1 1 + 1 0.112447185926442 0.150415146834345 0.968890068857927 1 1 1 + 1 0.165063392342493 0.122700855762087 0.135606643927284 1 1 1 + 6 0.114979184791403 0.079903370221205 0.053259381094000 1 1 1 + Force (eV/Angstrom) + 1 -0.065517818145128 -0.903315512957070 -0.388438748882066 + 1 -0.104415561437211 -0.406703162742903 -0.209953861482239 + 1 -0.010843198977611 0.071875399212860 -0.133553779212447 + 1 -0.624327941233415 -0.356677461045773 -1.090615196224490 + 6 0.802481550746944 1.600590062820627 1.817198561945348 + Velocity (bohr/fs) + 1 0.020065413130330 0.045315550823357 0.021532310812559 + 1 0.029093481766864 0.037907601567486 0.015638619833011 + 1 0.064713564488041 0.062394551025116 0.064536254113579 + 1 0.026082508096881 0.006947400455819 -0.003071746165591 + 6 0.007695108873815 0.006777480167851 0.011394932502266 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7970000000E+03, Etot,Ep,Ek (eV) = -0.2193402800E+03 -0.2196779572E+03 0.3376772264E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7970000000E+03 0.52248E+03 0.30000E+03 0.43821E+03 0.10000E+03 0.34778E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.162416316008745 0.986492580188437 0.018465485084250 1 1 1 + 1 0.013379723119701 0.051213575227778 0.077531203578949 1 1 1 + 1 0.115876869813248 0.153682524868353 0.972369098906585 1 1 1 + 1 0.166742421255906 0.123239201436030 0.135966060234528 1 1 1 + 6 0.115354160420015 0.080197730678426 0.053789386437837 1 1 1 + Force (eV/Angstrom) + 1 -0.212292972238513 -0.413522471300520 -0.152570328275943 + 1 0.323333674052026 -0.270669873778340 -0.252680445053971 + 1 0.111924943847515 0.118912524302610 0.059597404771138 + 1 -0.492836312351860 -0.209635623661587 -1.030002956236694 + 6 0.268920467858542 0.781956934127299 1.374634447473213 + Velocity (bohr/fs) + 1 0.022577986440543 0.057225282509989 0.026425299187752 + 1 0.027113544968446 0.044033891371676 0.019822771965427 + 1 0.063799362077259 0.060669028975113 0.065205129545972 + 1 0.036186352813662 0.012069243059179 0.016107525322279 + 6 0.006881897440217 0.004969088522739 0.008972279704978 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7980000000E+03, Etot,Ep,Ek (eV) = -0.2193411831E+03 -0.2196865607E+03 0.3453776139E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7980000000E+03 0.53439E+03 0.30000E+03 0.43917E+03 0.10000E+03 0.34831E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.163712694562591 0.989718722701804 0.019936871530494 1 1 1 + 1 0.014659763320557 0.053673290434965 0.078701111820338 1 1 1 + 1 0.119199419619756 0.156836080339767 0.975791082572830 1 1 1 + 1 0.168893190991744 0.123978209437478 0.137311390991452 1 1 1 + 6 0.115707533449710 0.080429275902012 0.054208966283526 1 1 1 + Force (eV/Angstrom) + 1 -0.427053624054810 0.239101685289784 0.139970563294261 + 1 0.690059043576489 -0.134938116903128 -0.281195616058212 + 1 0.214634875036818 0.165091509332671 0.201691449967255 + 1 -0.153846853566966 0.082254806399636 -0.639906631183916 + 6 -0.329913837697347 -0.347538292023489 0.578435755826921 + Velocity (bohr/fs) + 1 0.028360357930159 0.058802777074084 0.026539253844316 + 1 0.017948229641559 0.047702286722296 0.024651247994957 + 1 0.060845893336956 0.058100442802058 0.062841983745317 + 1 0.042035077625999 0.013221299252690 0.031210503338460 + 6 0.006928192392873 0.004639357758197 0.007489867881628 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.7990000000E+03, Etot,Ep,Ek (eV) = -0.2193394148E+03 -0.2196640054E+03 0.3245905917E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.7990000000E+03 0.50223E+03 0.30000E+03 0.43980E+03 0.10000E+03 0.34882E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.165417847029362 0.992715998098779 0.021274278748769 1 1 1 + 1 0.015279281939338 0.056262167833835 0.080140179309650 1 1 1 + 1 0.122316521836602 0.159831610920490 0.979020008040848 1 1 1 + 1 0.171191222281591 0.124638483488024 0.139269237654579 1 1 1 + 6 0.116087408725104 0.080688739157983 0.054582079916615 1 1 1 + Force (eV/Angstrom) + 1 -0.612828920995270 0.844906495243897 0.404950308930685 + 1 0.820020955093488 -0.038395939679796 -0.253247574575463 + 1 0.301939927636762 0.230922677212860 0.284854045329279 + 1 0.233461075196428 0.383629963221496 -0.164075205221502 + 6 -0.748285951112707 -1.418954615970511 -0.272246999940333 + Velocity (bohr/fs) + 1 0.037765252264325 0.048998802150358 0.021610886454987 + 1 0.004290780642889 0.049269952699991 0.029484853251099 + 1 0.056173893159664 0.054518815629816 0.058441574301183 + 1 0.041315031553983 0.009007749317612 0.038481867065041 + 6 0.007746563443829 0.005980154401478 0.007257465671437 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8000000000E+03, Etot,Ep,Ek (eV) = -0.2193392892E+03 -0.2196334366E+03 0.2941473169E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8000000000E+03 0.45513E+03 0.30000E+03 0.43996E+03 0.10000E+03 0.34927E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.167709596733288 0.994904532591424 0.022224069253365 1 1 1 + 1 0.015113879986997 0.058887797662889 0.081821654300424 1 1 1 + 1 0.125144608438697 0.162606103296570 0.981976272428002 1 1 1 + 1 0.173265785623040 0.124931548569140 0.141384136406423 1 1 1 + 6 0.116527394416807 0.081062188187122 0.054977063371635 1 1 1 + Force (eV/Angstrom) + 1 -0.615937643848835 1.127190864701974 0.536465745538635 + 1 0.635518567912152 0.012555125432397 -0.142405574094644 + 1 0.368778235577759 0.303644854743152 0.322645004524760 + 1 0.538322411064458 0.594489118440607 0.212183167246991 + 6 -0.934078841532228 -2.035390606250989 -0.924715804261331 + Velocity (bohr/fs) + 1 0.048756395170016 0.031084964312653 0.013063838346746 + 1 -0.008851236260051 0.049380046480028 0.032980653084083 + 1 0.049982667288953 0.049560019841938 0.052815023670659 + 1 0.034249138289352 0.000161052253322 0.037951763099707 + 6 0.009000972923497 0.008580578036526 0.008145588528011 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8010000000E+03, Etot,Ep,Ek (eV) = -0.2193399379E+03 -0.2196175775E+03 0.2776396811E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8010000000E+03 0.42958E+03 0.30000E+03 0.43985E+03 0.10000E+03 0.34970E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.170584460499854 0.996010006911110 0.022658626441893 1 1 1 + 1 0.014341334900140 0.061494868332458 0.083635070305911 1 1 1 + 1 0.127613080805036 0.165083382820777 0.984616705905603 1 1 1 + 1 0.174820532008478 0.124655549859288 0.143290906807438 1 1 1 + 6 0.117041223046116 0.081598005109937 0.055445250937917 1 1 1 + Force (eV/Angstrom) + 1 -0.339736189698346 0.945553692851369 0.482681227721310 + 1 0.215713059784624 0.039975026359718 0.036157650035774 + 1 0.414114547935966 0.366176949213078 0.336367047490100 + 1 0.709004681203310 0.683848264024574 0.422203133613680 + 6 -1.006558074775840 -2.035664238805523 -1.272190074722925 + Velocity (bohr/fs) + 1 0.057399689997131 0.012338670667953 0.003846480444048 + 1 -0.016549936031959 0.048904953856045 0.033941579396150 + 1 0.042902036943751 0.043502024812676 0.046854794081611 + 1 0.022968076251374 -0.011400472711904 0.032214253459761 + 6 0.010473947681243 0.011670574405128 0.009813075566773 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8020000000E+03, Etot,Ep,Ek (eV) = -0.2193409362E+03 -0.2196099759E+03 0.2690396950E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8020000000E+03 0.41628E+03 0.30000E+03 0.43962E+03 0.10000E+03 0.35012E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.173784518302489 0.996210401256913 0.022631163211820 1 1 1 + 1 0.013362310189765 0.064063675076787 0.085413876362542 1 1 1 + 1 0.129685164487088 0.167210159326344 0.986935170275727 1 1 1 + 1 0.175696622128071 0.123724974499139 0.144793546164353 1 1 1 + 6 0.117635909300539 0.082297348589246 0.056015634562939 1 1 1 + Force (eV/Angstrom) + 1 0.140009555306325 0.443734441183025 0.300015611459522 + 1 -0.261347435946127 0.074453347897202 0.236142155581371 + 1 0.434121016200360 0.400290986974988 0.344363217734847 + 1 0.734626174225371 0.656608888490426 0.454527532917935 + 6 -1.054079454235568 -1.577727329534362 -1.328935994791982 + Velocity (bohr/fs) + 1 0.059206055438226 -0.000226313870445 -0.003232377743563 + 1 -0.016137210106471 0.047870042005818 0.031478848474054 + 1 0.035230434137109 0.036569943891914 0.040698140866318 + 1 0.009911605866832 -0.023523820621618 0.024284935559867 + 6 0.012038004841854 0.014413196956152 0.011787372257676 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8030000000E+03, Etot,Ep,Ek (eV) = -0.2193406309E+03 -0.2195968362E+03 0.2562052605E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8030000000E+03 0.39642E+03 0.30000E+03 0.43918E+03 0.10000E+03 0.35051E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.176850559554169 0.995986054882570 0.022316526314258 1 1 1 + 1 0.012633446133713 0.066561215393117 0.086966648152032 1 1 1 + 1 0.131341709378509 0.168953779001394 0.988924011638221 1 1 1 + 1 0.175869531197652 0.122165895903118 0.145861113699612 1 1 1 + 6 0.118315270610965 0.083123432182356 0.056692772692406 1 1 1 + Force (eV/Angstrom) + 1 0.641911011034764 -0.107927164969411 0.091890960228214 + 1 -0.637589133167623 0.129579725930903 0.408881933169057 + 1 0.427604451680774 0.398535096354432 0.351779345850680 + 1 0.621443429984043 0.528365733920375 0.317517587447154 + 6 -1.057278568941183 -0.953215894432217 -1.163244041495665 + Velocity (bohr/fs) + 1 0.052134218008937 -0.003263418363127 -0.006776854870459 + 1 -0.008007057825450 0.046024728312302 0.025645128669287 + 1 0.027436826090643 0.029345209770882 0.034402095910854 + 1 -0.002352944007645 -0.034240955134059 0.017302413531004 + 6 0.013640559676593 0.016334223733939 0.013678977150049 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8040000000E+03, Etot,Ep,Ek (eV) = -0.2193398164E+03 -0.2195806186E+03 0.2408022704E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8040000000E+03 0.37259E+03 0.30000E+03 0.43852E+03 0.10000E+03 0.35089E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.179302166315776 0.995865015931583 0.021913931780327 1 1 1 + 1 0.012514879684616 0.068934722546817 0.088128039893839 1 1 1 + 1 0.132588953107145 0.170315922576961 0.990576131306789 1 1 1 + 1 0.175447597258706 0.120101067873435 0.146624754750392 1 1 1 + 6 0.119079563964867 0.084026088380043 0.057463355157555 1 1 1 + Force (eV/Angstrom) + 1 1.026191248649263 -0.517215679317852 -0.067375609615269 + 1 -0.823529701638157 0.207261244662318 0.524891778769250 + 1 0.390921688751285 0.355169027037301 0.353717315134011 + 1 0.384295764112874 0.320728984847203 0.026200430497810 + 6 -0.979501066968496 -0.371469456462186 -0.830712238562072 + Velocity (bohr/fs) + 1 0.037047585806493 0.002390491708032 -0.006998576336193 + 1 0.005207577150797 0.042978274892224 0.017199902682367 + 1 0.020033920928747 0.022528567186134 0.028021450730058 + 1 -0.011449039420762 -0.041920328297615 0.014193762794525 + 6 0.015186508311072 0.017339681306876 0.015192422165906 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8050000000E+03, Etot,Ep,Ek (eV) = -0.2193391915E+03 -0.2195731509E+03 0.2339593521E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8050000000E+03 0.36200E+03 0.30000E+03 0.43775E+03 0.10000E+03 0.35125E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.180771507177996 0.996239053629408 0.021575828893409 1 1 1 + 1 0.013184592363914 0.071109840118492 0.088787007457082 1 1 1 + 1 0.133462008257681 0.171338099870184 0.991889674265473 1 1 1 + 1 0.174657817048546 0.117729239423338 0.147363316860516 1 1 1 + 6 0.119922541432539 0.084958585019931 0.058300669409421 1 1 1 + Force (eV/Angstrom) + 1 1.226979644128693 -0.711026399999996 -0.147718146863822 + 1 -0.788064043153153 0.297446044821320 0.569148311557275 + 1 0.328208625100124 0.279959151445748 0.341904994755357 + 1 0.067386788341275 0.069975657476010 -0.362101963217610 + 6 -0.832377777290828 0.058967649098665 -0.395386104190527 + Velocity (bohr/fs) + 1 0.016669482275219 0.013498945280743 -0.005053227737687 + 1 0.019783135661240 0.038413606747854 0.007305197269876 + 1 0.013529970413891 0.016784347864714 0.021730111047380 + 1 -0.015534141818757 -0.045453934948106 0.017231719760869 + 6 0.016561753612890 0.017576875225083 0.016123050607636 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8060000000E+03, Etot,Ep,Ek (eV) = -0.2193393255E+03 -0.2195834815E+03 0.2441559635E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8060000000E+03 0.37778E+03 0.30000E+03 0.43715E+03 0.10000E+03 0.35163E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.181066388342518 0.997293682773713 0.021379121188505 1 1 1 + 1 0.014608636594120 0.073000243600937 0.088901188676773 1 1 1 + 1 0.134020903507959 0.172092301454153 0.992875947217109 1 1 1 + 1 0.173803534491145 0.115290430571472 0.148448481430013 1 1 1 + 6 0.120832384481001 0.085886344740824 0.059169745347163 1 1 1 + Force (eV/Angstrom) + 1 1.232563624871326 -0.677570735150753 -0.141395285336495 + 1 -0.539087431615699 0.389583331406844 0.540567618522003 + 1 0.240370917057647 0.180635765392854 0.302331385454736 + 1 -0.242762198706765 -0.165940772892997 -0.724722092361180 + 6 -0.686846775267613 0.269344101036708 0.024709903185696 + Velocity (bohr/fs) + 1 -0.005575092042682 0.026057680294599 -0.002438431198044 + 1 0.031786144505890 0.032199983181759 -0.002731283400962 + 1 0.008387629540860 0.012618640358283 0.015903515427574 + 1 -0.013948013451520 -0.044586008301429 0.027061161990862 + 6 0.017714869581395 0.017327681305006 0.016404399830043 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8070000000E+03, Etot,Ep,Ek (eV) = -0.2193400814E+03 -0.2196110967E+03 0.2710153432E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8070000000E+03 0.41933E+03 0.30000E+03 0.43698E+03 0.10000E+03 0.35204E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.180181464846721 0.998996879744373 0.021317756449450 1 1 1 + 1 0.016548693021430 0.074517739575241 0.088497940870748 1 1 1 + 1 0.134349716738594 0.172673599251632 0.993572829852235 1 1 1 + 1 0.173181622878013 0.113010459521766 0.150227346904478 1 1 1 + 6 0.121797402487032 0.086792467832004 0.060036836318376 1 1 1 + Force (eV/Angstrom) + 1 1.045712768534399 -0.421018277919678 -0.045133762971263 + 1 -0.122517086902248 0.469789454339217 0.448848986476929 + 1 0.138115838814252 0.072705352819143 0.236201455641192 + 1 -0.434485958668060 -0.324829216494754 -0.886163566786294 + 6 -0.619003490172185 0.202632816963686 0.246172631247596 + Velocity (bohr/fs) + 1 -0.026180254467996 0.035993527024391 -0.000751427220587 + 1 0.037769820852115 0.024427653237313 -0.011679754232383 + 1 0.004964523765309 0.010327375389346 0.011032922599475 + 1 -0.007822853077940 -0.040147391734065 0.041630316440874 + 6 0.018706031020315 0.016969443202551 0.016198795612077 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8080000000E+03, Etot,Ep,Ek (eV) = -0.2193414605E+03 -0.2196439508E+03 0.3024903389E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8080000000E+03 0.46803E+03 0.30000E+03 0.43729E+03 0.10000E+03 0.35251E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.178295589535717 0.001103073620301 0.021299593556383 1 1 1 + 1 0.018606022283326 0.075585555081604 0.087665056723572 1 1 1 + 1 0.134546326075646 0.173185303794569 0.994043621458455 1 1 1 + 1 0.172975599376892 0.111041413616771 0.152854444376711 1 1 1 + 6 0.122812145544609 0.087682313264934 0.060884152042806 1 1 1 + Force (eV/Angstrom) + 1 0.690781910540557 0.029885108870202 0.135130301846113 + 1 0.354502469709066 0.518472962959866 0.319482294932358 + 1 0.031116917912868 -0.027578495240153 0.142495876485786 + 1 -0.437012283523831 -0.376997832224075 -0.720095073322993 + 6 -0.631805418471142 -0.140472927056988 0.118672594842622 + Velocity (bohr/fs) + 1 -0.041885440641455 0.039531009351609 -0.001565372932617 + 1 0.035671701191626 0.015489621097656 -0.018628687599603 + 1 0.003433950718887 0.009919239557868 0.007607912332462 + 1 0.000059141787001 -0.033799935220366 0.056157623255935 + 6 0.019655415180594 0.016922262842326 0.015921872193791 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8090000000E+03, Etot,Ep,Ek (eV) = -0.2193417416E+03 -0.2196629802E+03 0.3212385654E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8090000000E+03 0.49704E+03 0.30000E+03 0.43788E+03 0.10000E+03 0.35301E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.175748500717455 0.003180661597104 0.021152084513022 1 1 1 + 1 0.020324023288718 0.076157090472599 0.086526365482268 1 1 1 + 1 0.134713150431194 0.173723406355872 0.994378016617658 1 1 1 + 1 0.173187882175189 0.109433228433618 0.156170813790965 1 1 1 + 6 0.123877642042997 0.088583443001829 0.061721934701607 1 1 1 + Force (eV/Angstrom) + 1 0.236472270677490 0.588202701395782 0.367577789719947 + 1 0.734733944840675 0.515301076789620 0.189420314404279 + 1 -0.069252210222414 -0.110140266487657 0.035514488026284 + 1 -0.286791754750053 -0.347363128917370 -0.278059538370558 + 6 -0.610923372316767 -0.639309421783185 -0.321705172354148 + Velocity (bohr/fs) + 1 -0.050271702759981 0.033940906341940 -0.006111959953060 + 1 0.025820441131026 0.006139973240282 -0.023231299009878 + 1 0.003778853512266 0.011164794075585 0.005997952941767 + 1 0.006605362349133 -0.027248677742530 0.065185122271880 + 6 0.020598666400939 0.017514130237368 0.016075977198783 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8100000000E+03, Etot,Ep,Ek (eV) = -0.2193405448E+03 -0.2196643733E+03 0.3238285163E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8100000000E+03 0.50105E+03 0.30000E+03 0.43852E+03 0.10000E+03 0.35351E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.172975061647286 0.004695224449429 0.020652731572445 1 1 1 + 1 0.021338740086523 0.076235381864180 0.085206361921515 1 1 1 + 1 0.134946262707876 0.174366934711893 0.994678417459946 1 1 1 + 1 0.173674680821567 0.108157537760323 0.159753340612914 1 1 1 + 6 0.124992214510523 0.089535928982198 0.062585560197375 1 1 1 + Force (eV/Angstrom) + 1 -0.174061421171045 1.042939061639926 0.557952057207869 + 1 0.855699982450404 0.442633496583019 0.094069187023147 + 1 -0.154359504379837 -0.164012482245015 -0.075690244616475 + 1 -0.080105248950676 -0.282415721025774 0.268182506805683 + 6 -0.444354766449865 -1.032377610052719 -0.847542424977664 + Velocity (bohr/fs) + 1 -0.050836158282104 0.019188551858811 -0.014482626866267 + 1 0.011436256010461 -0.002523768145222 -0.025795231656369 + 1 0.005801240134415 0.013644283365529 0.006361310079864 + 1 0.009923648214928 -0.021552838759751 0.065274452012672 + 6 0.021399639549363 0.018782967689677 0.016963455006688 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8110000000E+03, Etot,Ep,Ek (eV) = -0.2193400148E+03 -0.2196648764E+03 0.3248615488E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8110000000E+03 0.50265E+03 0.30000E+03 0.43916E+03 0.10000E+03 0.35401E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.170368233429275 0.005211490466993 0.019619309295369 1 1 1 + 1 0.021534384499942 0.075889986355106 0.083796315734967 1 1 1 + 1 0.135327127245745 0.175167455118465 0.995051268682512 1 1 1 + 1 0.174238155871598 0.107152174214237 0.163079164279780 1 1 1 + 6 0.126142482356213 0.090571346691855 0.063517269462360 1 1 1 + Force (eV/Angstrom) + 1 -0.392650275914731 1.134891264404868 0.573837914680398 + 1 0.668620047763653 0.300338838715615 0.037304782218613 + 1 -0.221064691483381 -0.189740282490850 -0.177869726602009 + 1 0.091376688057538 -0.217452726648118 0.730716246331744 + 6 -0.149182112058502 -1.022727801457461 -1.171699453165721 + Velocity (bohr/fs) + 1 -0.045710710553033 -0.000508157343291 -0.024718749344470 + 1 -0.002349982525667 -0.009243350409540 -0.026983402671317 + 1 0.009196647538251 0.016843690249121 0.008654554396768 + 1 0.009821707188705 -0.017031934015523 0.056240222840823 + 6 0.021850143624849 0.020342825883769 0.018496092199814 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8120000000E+03, Etot,Ep,Ek (eV) = -0.2193414056E+03 -0.2196719440E+03 0.3305384040E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8120000000E+03 0.51143E+03 0.30000E+03 0.43988E+03 0.10000E+03 0.35453E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.168137248385646 0.004641443392329 0.018036611806574 1 1 1 + 1 0.021090028646912 0.075257107786787 0.082350561569516 1 1 1 + 1 0.135919593966237 0.176149594116577 0.995594376051001 1 1 1 + 1 0.174714165544395 0.106354955493393 0.165705549462987 1 1 1 + 6 0.127304734121750 0.091688920953862 0.064543102293093 1 1 1 + Force (eV/Angstrom) + 1 -0.389997977493514 0.757447778000345 0.347114516934879 + 1 0.251543219389462 0.105306086179756 0.000523724329007 + 1 -0.265895489233898 -0.179620939127216 -0.269256323604212 + 1 0.185438770915570 -0.169450533784825 1.010122533506154 + 6 0.211649327857638 -0.510828318184938 -1.090834046835277 + Velocity (bohr/fs) + 1 -0.038632291784335 -0.017622829402125 -0.033048017248201 + 1 -0.010672113076805 -0.012912079800173 -0.027325530836265 + 1 0.013600807475729 0.020184262967638 0.012698446926996 + 1 0.007318135843943 -0.013532707781525 0.040495747798783 + 6 0.021802729999309 0.021506819743124 0.020213391662712 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8130000000E+03, Etot,Ep,Ek (eV) = -0.2193423241E+03 -0.2196682991E+03 0.3259749814E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8130000000E+03 0.50437E+03 0.30000E+03 0.44052E+03 0.10000E+03 0.35503E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.166279567747630 0.003346370525567 0.016121657778253 1 1 1 + 1 0.020404896693955 0.074523430680585 0.080904306097365 1 1 1 + 1 0.136766574718318 0.177303665513794 0.996395214427446 1 1 1 + 1 0.175012674014239 0.105719934102909 0.167365049652611 1 1 1 + 6 0.128449983925418 0.092847530468265 0.065656562706011 1 1 1 + Force (eV/Angstrom) + 1 -0.288366437256861 0.104883935964249 -0.035013151470356 + 1 -0.213363480561278 -0.105897884303008 -0.047626103516388 + 1 -0.292130144469409 -0.147575636997996 -0.339497315817425 + 1 0.182551617873096 -0.142720453501391 1.048337680463930 + 6 0.605040918560135 0.289856232430747 -0.624387148999699 + Velocity (bohr/fs) + 1 -0.032497035768014 -0.025421920452785 -0.035870721002307 + 1 -0.011017417852901 -0.012906727466063 -0.026899528013875 + 1 0.018647696805411 0.023143490660810 0.018204129930863 + 1 0.003989961196700 -0.010709374354501 0.021878644458000 + 6 0.021182848914000 0.021674541124567 0.021515272248505 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8140000000E+03, Etot,Ep,Ek (eV) = -0.2193416610E+03 -0.2196410702E+03 0.2994092941E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8140000000E+03 0.46327E+03 0.30000E+03 0.44075E+03 0.10000E+03 0.35549E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.164697910237094 0.001950903201313 0.014240218189629 1 1 1 + 1 0.019923995357275 0.073891118578914 0.079503638128972 1 1 1 + 1 0.137893181202419 0.178598995683188 0.997521018190898 1 1 1 + 1 0.175136444851745 0.105221524123606 0.168021085472492 1 1 1 + 6 0.129546630302221 0.093982855596832 0.066820180644147 1 1 1 + Force (eV/Angstrom) + 1 -0.212826107427748 -0.540505625241358 -0.422824883060844 + 1 -0.584682707362644 -0.299585584164395 -0.118255119553402 + 1 -0.301568546374962 -0.102604766945221 -0.384296623345568 + 1 0.082376548949657 -0.132804486637425 0.835404756865924 + 6 1.012910896676246 1.071047476874954 0.095587675155711 + Velocity (bohr/fs) + 1 -0.027964155640092 -0.021482075537776 -0.031729947260672 + 1 -0.003799737253361 -0.009239458317889 -0.025399266871480 + 1 0.024017220008106 0.025406169532347 0.024750259154726 + 1 0.001593900769518 -0.008217474706057 0.004841721720713 + 6 0.019954797358831 0.020641593232725 0.021916639588442 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8150000000E+03, Etot,Ep,Ek (eV) = -0.2193402968E+03 -0.2195995847E+03 0.2592878208E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8150000000E+03 0.40119E+03 0.30000E+03 0.44036E+03 0.10000E+03 0.35589E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.163319968971557 0.001072805563070 0.012763504781032 1 1 1 + 1 0.020002749821752 0.073545568524433 0.078216163458142 1 1 1 + 1 0.139308447816706 0.179992538699181 0.999014669048017 1 1 1 + 1 0.175181365206899 0.104850234034168 0.167877475411613 1 1 1 + 6 0.130561908726584 0.095032142614401 0.067976119946945 1 1 1 + Force (eV/Angstrom) + 1 -0.214985708127292 -0.994065637368651 -0.706918648483634 + 1 -0.777953681858756 -0.451264613656822 -0.208722758066438 + 1 -0.296585708951758 -0.060939911991738 -0.395950008104910 + 1 -0.100102012598591 -0.132328713022309 0.401329413958007 + 6 1.388917925834611 1.633186159131903 0.914839920385989 + Velocity (bohr/fs) + 1 -0.024094944699534 -0.007603122917796 -0.021512333175832 + 1 0.008524203866258 -0.002448627175554 -0.022442017128937 + 1 0.029427040178334 0.026885298527866 0.031806957200396 + 1 0.001754213213876 -0.005819559923134 -0.006343535933065 + 6 0.018131770496745 0.018589036233829 0.021149708726592 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8160000000E+03, Etot,Ep,Ek (eV) = -0.2193391349E+03 -0.2195646701E+03 0.2255352111E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8160000000E+03 0.34896E+03 0.30000E+03 0.43944E+03 0.10000E+03 0.35624E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.162147811111624 0.001146223325708 0.011963450896631 1 1 1 + 1 0.020826158242300 0.073631967039167 0.077128477323752 1 1 1 + 1 0.141007605010388 0.181444413139789 0.000887321569139 1 1 1 + 1 0.175322102782833 0.104605608426116 0.167349714542323 1 1 1 + 6 0.131465614249416 0.095950234465484 0.069058569418231 1 1 1 + Force (eV/Angstrom) + 1 -0.291405373269238 -1.193991751024558 -0.840718576747599 + 1 -0.758055135373761 -0.547624823740164 -0.308161160517045 + 1 -0.279931970328493 -0.034636515835892 -0.372151960269402 + 1 -0.320128860680038 -0.129314288224660 -0.151123513697276 + 6 1.653767619393564 1.899710926805483 1.678285814934795 + Velocity (bohr/fs) + 1 -0.019515048022771 0.012186081769680 -0.007515209519697 + 1 0.022416158002024 0.006585517742977 -0.017767221248915 + 1 0.034641175064258 0.027749709810500 0.038753816617175 + 1 0.005554860679258 -0.003453211154501 -0.008606445398118 + 6 0.015822323033278 0.015907510294809 0.019181484418536 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8170000000E+03, Etot,Ep,Ek (eV) = -0.2193387955E+03 -0.2195543050E+03 0.2155094685E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8170000000E+03 0.33345E+03 0.30000E+03 0.43838E+03 0.10000E+03 0.35658E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.161254585235800 0.002362524915045 0.011968129258785 1 1 1 + 1 0.022375173814842 0.074242549706442 0.076335761741771 1 1 1 + 1 0.142974711895673 0.182929441506065 0.003116196364076 1 1 1 + 1 0.175769266342881 0.104484761904850 0.166966608457701 1 1 1 + 6 0.132236471280398 0.096715720999703 0.070006200831167 1 1 1 + Force (eV/Angstrom) + 1 -0.426473021278871 -1.125829505227559 -0.805624712553706 + 1 -0.518802293364115 -0.583296262280097 -0.406465000208318 + 1 -0.255222112523174 -0.034317685511532 -0.314685876379887 + 1 -0.493486870224503 -0.110717209342658 -0.625122496401042 + 6 1.699603545869887 1.850306076211330 2.154433169885516 + Velocity (bohr/fs) + 1 -0.013022420102778 0.033166983788911 0.007374630440927 + 1 0.033964297985945 0.016813781853121 -0.011304007146471 + 1 0.039481209764018 0.028373344643738 0.044965707863106 + 1 0.012913355169041 -0.001282320910946 -0.001585929728302 + 6 0.013277060167114 0.013061186832577 0.016272388816607 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8180000000E+03, Etot,Ep,Ek (eV) = -0.2193400688E+03 -0.2195727609E+03 0.2326920947E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8180000000E+03 0.36004E+03 0.30000E+03 0.43760E+03 0.10000E+03 0.35694E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.160769577522392 0.004656465719259 0.012743948169922 1 1 1 + 1 0.024420784736414 0.075411461075537 0.075932112729519 1 1 1 + 1 0.145186116301748 0.184447318614979 0.005646287141699 1 1 1 + 1 0.176688793436582 0.104469893425548 0.167181866968335 1 1 1 + 6 0.132870797782442 0.097332570948705 0.070780764883213 1 1 1 + Force (eV/Angstrom) + 1 -0.604124661282572 -0.792878122403865 -0.595825269834695 + 1 -0.085629121591437 -0.559347680977555 -0.490625232992630 + 1 -0.222271192461331 -0.051413015007778 -0.234208045144839 + 1 -0.523795276496328 -0.068858660010194 -0.801247181371592 + 6 1.442941505029927 1.470230445862331 2.121494619033690 + Velocity (bohr/fs) + 1 -0.003701499820325 0.050520138317688 0.020049609035117 + 1 0.039430889974595 0.027148069700404 -0.003190553476507 + 1 0.043799749487593 0.029148709307196 0.049930008261434 + 1 0.022113847227961 0.000341797201497 0.011314427302178 + 6 0.010891817726266 0.010540845990823 0.013026890575234 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8190000000E+03, Etot,Ep,Ek (eV) = -0.2193418715E+03 -0.2196016630E+03 0.2597914514E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8190000000E+03 0.40197E+03 0.30000E+03 0.43724E+03 0.10000E+03 0.35734E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.160862835365758 0.007709346090569 0.014090088495631 1 1 1 + 1 0.026548359489040 0.077115777666269 0.075998088103932 1 1 1 + 1 0.147610277748051 0.186014408043228 0.008400560864179 1 1 1 + 1 0.178109695141536 0.104520936162790 0.168164075873720 1 1 1 + 6 0.133389211625100 0.097831316095608 0.071384907554828 1 1 1 + Force (eV/Angstrom) + 1 -0.807740635456193 -0.218618010935690 -0.221173987810199 + 1 0.455468328575856 -0.488752471757448 -0.549656001717826 + 1 -0.182035958066554 -0.071286658530733 -0.149432793613821 + 1 -0.375192529309244 -0.006969588403133 -0.603929700039362 + 6 0.916724230810577 0.785884378360789 1.521036768013452 + Velocity (bohr/fs) + 1 0.009067676845935 0.059668300577703 0.027438704780418 + 1 0.036085994266058 0.036627285632066 0.006217946682322 + 1 0.047456379793932 0.030258428351870 0.053399728537028 + 1 0.030244462903309 0.001027602215983 0.024023112675724 + 6 0.009100793327832 0.008828418406493 0.010262150431249 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8200000000E+03, Etot,Ep,Ek (eV) = -0.2193416479E+03 -0.2196158907E+03 0.2742427402E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8200000000E+03 0.42433E+03 0.30000E+03 0.43711E+03 0.10000E+03 0.35776E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.161729259110510 0.010971486692285 0.015647935621942 1 1 1 + 1 0.028239961894407 0.079287926044575 0.076590191865808 1 1 1 + 1 0.150208683239318 0.187649732757879 0.011297871021251 1 1 1 + 1 0.179889729540059 0.104578650160414 0.169724363719805 1 1 1 + 6 0.133833984268064 0.098266930514100 0.071866864111350 1 1 1 + Force (eV/Angstrom) + 1 -0.998650513300819 0.487548301069110 0.250054705905655 + 1 0.931188075523090 -0.396803858610878 -0.569833451580968 + 1 -0.132845867890097 -0.075576326818323 -0.075134147250385 + 1 -0.109460828412952 0.059195914455284 -0.173195407103593 + 6 0.317777923581307 -0.072026461479867 0.563410852868685 + Velocity (bohr/fs) + 1 0.025405019905592 0.057236044190671 0.027177502105871 + 1 0.023544811590743 0.044636424504250 0.016342820944907 + 1 0.050304230558394 0.031586684956794 0.055430754406082 + 1 0.034627759497500 0.000555257449432 0.031051579065411 + 6 0.008163786257358 0.008286588719885 0.008680021026412 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8210000000E+03, Etot,Ep,Ek (eV) = -0.2193395396E+03 -0.2196196141E+03 0.2800744646E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8210000000E+03 0.43335E+03 0.30000E+03 0.43708E+03 0.10000E+03 0.35820E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.163551586879889 0.013766948133490 0.016966431447103 1 1 1 + 1 0.029040235033708 0.081839893388957 0.077727737784353 1 1 1 + 1 0.152934248230409 0.189357398811177 0.014267099264568 1 1 1 + 1 0.181774539378063 0.104579702080449 0.171450433473066 1 1 1 + 6 0.134253229553135 0.098708330876560 0.072303561417891 1 1 1 + Force (eV/Angstrom) + 1 -1.093468624717039 1.060759101097238 0.644995429304123 + 1 1.115217301235262 -0.312061899679336 -0.534963461399844 + 1 -0.075452795870883 -0.052352182491704 -0.022136643985303 + 1 0.169522448946475 0.112610388132211 0.273251612743559 + 6 -0.109596126845603 -0.805528481648483 -0.367770098826333 + Velocity (bohr/fs) + 1 0.044326540918907 0.043232859327634 0.019082499467834 + 1 0.005036734476750 0.051047540438028 0.026334813095133 + 1 0.052188123053700 0.032743694580732 0.056310489831710 + 1 0.034084550846345 -0.000998591232297 0.030146651825310 + 6 0.008005772911824 0.008952667092867 0.008531526534800 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8220000000E+03, Etot,Ep,Ek (eV) = -0.2193392786E+03 -0.2196423396E+03 0.3030610590E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8220000000E+03 0.46892E+03 0.30000E+03 0.43739E+03 0.10000E+03 0.35867E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.166420578166933 0.015547055473942 0.017667540390142 1 1 1 + 1 0.028773026914666 0.084690565056687 0.079377348453248 1 1 1 + 1 0.155732036316850 0.191115176150932 0.017257516609372 1 1 1 + 1 0.183497083048821 0.104472963815833 0.172914947944597 1 1 1 + 6 0.134681278783811 0.099214439994152 0.072769801994239 1 1 1 + Force (eV/Angstrom) + 1 -0.976376417660569 1.181935812568586 0.751007807558868 + 1 0.887494187445086 -0.240029419993164 -0.433849871986071 + 1 -0.008823195456544 -0.000679992712348 0.013939949941673 + 1 0.381178886632385 0.144798634713847 0.577416194954516 + 6 -0.278992555107857 -1.081375718999139 -0.916766766580456 + Velocity (bohr/fs) + 1 0.063046610800186 0.022949502532004 0.006456782269919 + 1 -0.013076166852844 0.056040758709693 0.035096944042899 + 1 0.052950331052204 0.033223327599364 0.056384622282280 + 1 0.029103903853608 -0.003326647099810 0.022453051348064 + 6 0.008300717996529 0.010384857851726 0.009506510758916 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8230000000E+03, Etot,Ep,Ek (eV) = -0.2193419103E+03 -0.2196849599E+03 0.3430496870E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8230000000E+03 0.53079E+03 0.30000E+03 0.43833E+03 0.10000E+03 0.35920E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.170224152808977 0.016195818880720 0.017649787853403 1 1 1 + 1 0.027656313133420 0.087770991864523 0.081442238374686 1 1 1 + 1 0.158538269928461 0.192873604376818 0.020234590693371 1 1 1 + 1 0.184854763910235 0.104227624913817 0.173826762089746 1 1 1 + 6 0.135131739712327 0.099807416898796 0.073309687187213 1 1 1 + Force (eV/Angstrom) + 1 -0.602747845585142 0.782119155267632 0.514305232718884 + 1 0.341780082955827 -0.163459831931682 -0.273630433303268 + 1 0.064704321165996 0.070047235773440 0.041987717387460 + 1 0.489893392062066 0.156617090319647 0.678506101850198 + 6 -0.290569341115386 -0.838900043305054 -0.967370339565812 + Velocity (bohr/fs) + 1 0.077328509180957 0.005186218085197 -0.004986948082226 + 1 -0.024193955756852 0.059689991786437 0.041495529677808 + 1 0.052444931586588 0.032595957138779 0.055878801885457 + 1 0.021225761483069 -0.006052707901666 0.011094252655272 + 6 0.008733024673302 0.011842378164782 0.010936601248365 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8240000000E+03, Etot,Ep,Ek (eV) = -0.2193436953E+03 -0.2197085246E+03 0.3648293260E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8240000000E+03 0.56449E+03 0.30000E+03 0.43959E+03 0.10000E+03 0.35976E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.174604675125663 0.016095941157992 0.017139744534960 1 1 1 + 1 0.026212448910169 0.091007881728379 0.083769046183283 1 1 1 + 1 0.161282568839004 0.194564983686495 0.023171474312838 1 1 1 + 1 0.185743520900012 0.103832372798953 0.174089113079514 1 1 1 + 6 0.135605542311277 0.100467783323140 0.073927282022803 1 1 1 + Force (eV/Angstrom) + 1 -0.069090828601473 0.117370831443420 0.096617997789010 + 1 -0.287960771347884 -0.065190705866661 -0.080186773580340 + 1 0.138274372729793 0.144718958411755 0.067957416892754 + 1 0.488680248599688 0.155258424104994 0.573564563819798 + 6 -0.267774527121750 -0.344339960734587 -0.664859902265279 + Velocity (bohr/fs) + 1 0.083404745165885 -0.002948939409201 -0.010512253278052 + 1 -0.024680707785934 0.061757950478195 0.044695519388367 + 1 0.050609153904518 0.030653571075586 0.054884437305165 + 1 0.012375356471048 -0.008873369016270 -0.000229711157360 + 6 0.009156816685679 0.012740476435334 0.012175490359894 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8250000000E+03, Etot,Ep,Ek (eV) = -0.2193425543E+03 -0.2196877446E+03 0.3451902509E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8250000000E+03 0.53410E+03 0.30000E+03 0.44053E+03 0.10000E+03 0.36029E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.179051330889682 0.015883716574520 0.016537218879896 1 1 1 + 1 0.025044219512715 0.094307171858672 0.086172608430562 1 1 1 + 1 0.163894512107973 0.196117838624589 0.026043309381839 1 1 1 + 1 0.186164515233915 0.103288507980762 0.173802450507844 1 1 1 + 6 0.136100855454796 0.101155810855327 0.074598285592650 1 1 1 + Force (eV/Angstrom) + 1 0.464390110648157 -0.490125826500771 -0.289006613082840 + 1 -0.794585349638820 0.055071778928114 0.113810355047777 + 1 0.204099437954370 0.206730697754536 0.097361113814126 + 1 0.385637307159971 0.147957082786327 0.289934474660545 + 6 -0.259918808181078 0.085919994271978 -0.218228578649380 + Velocity (bohr/fs) + 1 0.079829583725088 0.000422327237917 -0.008772254268983 + 1 -0.014889956005164 0.061849467966478 0.044391421360813 + 1 0.047512660432638 0.027474993941316 0.053389265258881 + 1 0.004467863201191 -0.011615707385509 -0.008039359711631 + 6 0.009557344448600 0.012936621362960 0.012845768777414 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8260000000E+03, Etot,Ep,Ek (eV) = -0.2193402944E+03 -0.2196383859E+03 0.2980915027E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8260000000E+03 0.46123E+03 0.30000E+03 0.44074E+03 0.10000E+03 0.36076E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.183053474414581 0.016140638347943 0.016211329125890 1 1 1 + 1 0.024636563833007 0.097553747516364 0.088467231889962 1 1 1 + 1 0.166311092262855 0.197472811817903 0.028821950806721 1 1 1 + 1 0.186216379177304 0.102603019272108 0.173238263889959 1 1 1 + 6 0.136617048086622 0.101836936364809 0.075286819640911 1 1 1 + Force (eV/Angstrom) + 1 0.888213090055978 -0.874632466671526 -0.531100151703185 + 1 -1.070519253195933 0.184491623862615 0.282557635248289 + 1 0.253966210611865 0.241672670890843 0.128636674402632 + 1 0.209750579163263 0.139513151966666 -0.108407922952452 + 6 -0.283881990983512 0.312706233827339 0.224687535184183 + Velocity (bohr/fs) + 1 0.067596384659260 0.012765459258028 -0.001355053641603 + 1 0.001978402633343 0.059682811260579 0.040806594320562 + 1 0.043369828106638 0.023419549101639 0.051345298535859 + 1 -0.000916937404769 -0.014215642536781 -0.009681120164084 + 6 0.009970098036703 0.012634057618639 0.012840866325102 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8270000000E+03, Etot,Ep,Ek (eV) = -0.2193386842E+03 -0.2195940532E+03 0.2553690040E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8270000000E+03 0.39512E+03 0.30000E+03 0.44029E+03 0.10000E+03 0.36115E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.186205424146755 0.017234754599137 0.016393806178622 1 1 1 + 1 0.025253604630134 0.100623728576235 0.090491392382462 1 1 1 + 1 0.168484577040915 0.198596456958340 0.031477461753884 1 1 1 + 1 0.186067470758272 0.101783989167663 0.172777844874926 1 1 1 + 6 0.137156045188630 0.102492941929342 0.075957304357551 1 1 1 + Force (eV/Angstrom) + 1 1.152916260932712 -0.996669506870236 -0.599929095496513 + 1 -1.073735961910550 0.308072173324555 0.409050632952995 + 1 0.278067297886448 0.232912523152534 0.160094931787273 + 1 0.010774247721703 0.130890468309167 -0.520828341798325 + 6 -0.370938192601632 0.326417086000655 0.549479318505961 + Velocity (bohr/fs) + 1 0.049136024919797 0.029689868088863 0.008874188698697 + 1 0.021371452184520 0.055227971156346 0.034551558389792 + 1 0.038558016471294 0.019127310883213 0.048733955302841 + 1 -0.002911405630806 -0.016661224000164 -0.003990188424364 + 6 0.010467117130372 0.012148952698042 0.012253261181561 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8280000000E+03, Etot,Ep,Ek (eV) = -0.2193388968E+03 -0.2195784645E+03 0.2395677044E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8280000000E+03 0.37068E+03 0.30000E+03 0.43959E+03 0.10000E+03 0.36152E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.188253807336675 0.019282878664028 0.017150532810397 1 1 1 + 1 0.026898420924001 0.103398824261860 0.092124011348564 1 1 1 + 1 0.170391896983904 0.199497159222063 0.033979730513135 1 1 1 + 1 0.185908249275136 0.100839671263557 0.172815960533868 1 1 1 + 6 0.137724840055983 0.103122726145071 0.076583648955645 1 1 1 + Force (eV/Angstrom) + 1 1.238403623395846 -0.865187022933704 -0.497255754629129 + 1 -0.810101968154642 0.409751634316188 0.481927353145811 + 1 0.272955399231888 0.180961672146309 0.184218590058331 + 1 -0.135220054595664 0.118107820055394 -0.796392664284319 + 6 -0.572343954940250 0.156625697900918 0.629017810132908 + Velocity (bohr/fs) + 1 0.027508475790950 0.046528850540809 0.018797335913349 + 1 0.038409238576160 0.048735836930663 0.026493385038182 + 1 0.033574463024039 0.015384154415253 0.045619918716501 + 1 -0.001785894226128 -0.018913211594921 0.007923007384067 + 6 0.011183083512896 0.011782315424671 0.011358762830028 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8290000000E+03, Etot,Ep,Ek (eV) = -0.2193406204E+03 -0.2195890647E+03 0.2484442974E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8290000000E+03 0.38441E+03 0.30000E+03 0.43904E+03 0.10000E+03 0.36191E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.189116795844523 0.022159156068111 0.018383230535952 1 1 1 + 1 0.029318663376872 0.105781707425563 0.093295331501604 1 1 1 + 1 0.172037945179476 0.200224645742736 0.036305666021362 1 1 1 + 1 0.185878459853245 0.099782301056341 0.173616379864449 1 1 1 + 6 0.138339611776638 0.103739928491674 0.077159464043762 1 1 1 + Force (eV/Angstrom) + 1 1.131759956797052 -0.486867352592022 -0.223483131235090 + 1 -0.311367488828866 0.477387910488426 0.496394411399860 + 1 0.238851543246006 0.088621821953079 0.198410019005319 + 1 -0.172530775337049 0.093588438546707 -0.824773928948210 + 6 -0.893598075144824 -0.174531438472652 0.358527620425785 + Velocity (bohr/fs) + 1 0.006072268276447 0.058757085927964 0.025315834657600 + 1 0.048552020366402 0.040712379167800 0.017645258041374 + 1 0.028945584275752 0.012945990328059 0.042159353237637 + 1 0.000997462462131 -0.020827832580309 0.022585144545622 + 6 0.012295757186414 0.011795906170914 0.010609199900911 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8300000000E+03, Etot,Ep,Ek (eV) = -0.2193423502E+03 -0.2195995373E+03 0.2571870576E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8300000000E+03 0.39794E+03 0.30000E+03 0.43863E+03 0.10000E+03 0.36230E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.188896468534469 0.025501460831719 0.019829845364376 1 1 1 + 1 0.032036945465978 0.107707636911411 0.093991505034941 1 1 1 + 1 0.173455365693555 0.200867303832295 0.038441684303124 1 1 1 + 1 0.186013816155828 0.098635348393727 0.175206269292515 1 1 1 + 6 0.139026166954179 0.104371151090041 0.077706478317846 1 1 1 + Force (eV/Angstrom) + 1 0.830670683500759 0.115871235085841 0.211826531930496 + 1 0.322769569259966 0.501870411284029 0.458763849324588 + 1 0.183697825059203 -0.025176800326950 0.200150571794722 + 1 -0.096421535581264 0.052896254448088 -0.592601144360136 + 6 -1.247697195215785 -0.649041846864640 -0.270662618241610 + Velocity (bohr/fs) + 1 -0.011676325445012 0.062112444953981 0.025421259145469 + 1 0.048448897795343 0.031855781770370 0.009006626152340 + 1 0.025123967903022 0.012372181557768 0.038554695903903 + 1 0.003429918009305 -0.022152667837662 0.035404152672837 + 6 0.013921034875206 0.012421011593913 0.010542508945370 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8310000000E+03, Etot,Ep,Ek (eV) = -0.2193413471E+03 -0.2195865949E+03 0.2452477956E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8310000000E+03 0.37946E+03 0.30000E+03 0.43803E+03 0.10000E+03 0.36268E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.187881026778549 0.028732854141839 0.021073700737216 1 1 1 + 1 0.034446273895947 0.109153178173754 0.094248551762573 1 1 1 + 1 0.174696951430652 0.201534061048065 0.040386119308693 1 1 1 + 1 0.186241466742243 0.097437763661294 0.177363394015959 1 1 1 + 6 0.139812950657619 0.105054511745468 0.078275235139197 1 1 1 + Force (eV/Angstrom) + 1 0.394727175194025 0.839378449191690 0.741359765267830 + 1 0.904023563218452 0.484381866250577 0.394425102630268 + 1 0.118467198943424 -0.137670235243804 0.190743889561859 + 1 0.039204931869164 0.001916433686002 -0.205332057815670 + 6 -1.461757979063312 -1.193249165333974 -1.114339443379597 + Velocity (bohr/fs) + 1 -0.022759055348688 0.053472986213049 0.016800462067378 + 1 0.037353548771782 0.022935929714774 0.001290223969797 + 1 0.022391130299628 0.013845000934789 0.035019372494188 + 1 0.003947395790458 -0.022648404151851 0.042620811407911 + 6 0.015977555105971 0.013819340222306 0.011593747875770 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8320000000E+03, Etot,Ep,Ek (eV) = -0.2193381604E+03 -0.2195673639E+03 0.2292035652E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8320000000E+03 0.35464E+03 0.30000E+03 0.43720E+03 0.10000E+03 0.36304E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.186487753849089 0.031160797969802 0.021607929695332 1 1 1 + 1 0.035990274815513 0.110135071173528 0.094128056459237 1 1 1 + 1 0.175825140868696 0.202332595627575 0.042147975074302 1 1 1 + 1 0.186431590534589 0.096238344526686 0.179717061711981 1 1 1 + 6 0.140717158563040 0.105833727072469 0.078933507750268 1 1 1 + Force (eV/Angstrom) + 1 0.001293242192208 1.410064248958613 1.168695923093817 + 1 1.186611797225620 0.437249125840207 0.342225484268701 + 1 0.059371585534076 -0.217299148107241 0.173362445541732 + 1 0.169445516346650 -0.046583451527962 0.199270573201164 + 6 -1.418845478584954 -1.588993691584677 -1.876626194986547 + Velocity (bohr/fs) + 1 -0.026340738873832 0.033128601178828 -0.000474442686936 + 1 0.018445447323362 0.014600524781817 -0.005372183206826 + 1 0.020782722711205 0.017055411147146 0.031726325962779 + 1 0.002060321690035 -0.022244427197891 0.042675632620729 + 6 0.018163979647591 0.015931107479602 0.013863939094733 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8330000000E+03, Etot,Ep,Ek (eV) = -0.2193378448E+03 -0.2195871414E+03 0.2492965552E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8330000000E+03 0.38573E+03 0.30000E+03 0.43669E+03 0.10000E+03 0.36342E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.185093243033701 0.032239034294881 0.021023487885677 1 1 1 + 1 0.036398455968775 0.110698431169426 0.093679984377653 1 1 1 + 1 0.176896500077541 0.203339128027600 0.043743889044251 1 1 1 + 1 0.186459521799246 0.095083514873788 0.181879988462722 1 1 1 + 6 0.141735343474535 0.106740587549256 0.079742531263007 1 1 1 + Force (eV/Angstrom) + 1 -0.137269860745206 1.482815290666096 1.223714380685733 + 1 1.034779015742319 0.372791119886154 0.321248673523360 + 1 0.015439949613661 -0.245072064609667 0.150195246378788 + 1 0.248354732900589 -0.080238630749642 0.508844427853365 + 6 -1.159330526881544 -1.534260721673727 -2.198938288129741 + Velocity (bohr/fs) + 1 -0.025110940628351 0.006964851704284 -0.022111853775448 + 1 -0.001645231157874 0.007274367655955 -0.011372768924113 + 1 0.020106113043709 0.021237183809320 0.028800009026310 + 1 -0.001718342752082 -0.021097424309211 0.036271306677326 + 6 0.020120856869273 0.018301708014967 0.016957358351446 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8340000000E+03, Etot,Ep,Ek (eV) = -0.2193415713E+03 -0.2196491308E+03 0.3075594931E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8340000000E+03 0.47588E+03 0.30000E+03 0.43708E+03 0.10000E+03 0.36390E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.183830126345286 0.031897926129323 0.019267711874605 1 1 1 + 1 0.035816151048507 0.110904957090642 0.092924414431865 1 1 1 + 1 0.177953080232273 0.204580242365715 0.045196036763064 1 1 1 + 1 0.186249728969685 0.094005489297032 0.183555851490953 1 1 1 + 6 0.142846658345914 0.107770696432040 0.080728197268818 1 1 1 + Force (eV/Angstrom) + 1 0.001505165123397 0.972741011892052 0.816031027953340 + 1 0.521701625399102 0.289292149949846 0.312483624464017 + 1 -0.005802908788036 -0.207682747281946 0.118998405617311 + 1 0.258353878114393 -0.092989238802341 0.665350852912045 + 6 -0.772468571942683 -0.967150692698800 -1.916691573584521 + Velocity (bohr/fs) + 1 -0.023883059053926 -0.015243663735354 -0.040559696878659 + 1 -0.015722336339407 0.001286361392299 -0.017104363638430 + 1 0.020018953824535 0.025331983924386 0.026365370744801 + 1 -0.006301111226745 -0.019530718707099 0.025651662568632 + 6 0.021587123580831 0.020200319672379 0.020081187877508 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8350000000E+03, Etot,Ep,Ek (eV) = -0.2193443425E+03 -0.2197000979E+03 0.3557553320E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8350000000E+03 0.55045E+03 0.30000E+03 0.43821E+03 0.10000E+03 0.36445E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.182565568919216 0.030625714403708 0.016730834433703 1 1 1 + 1 0.034734475550914 0.110834573796124 0.091869736489559 1 1 1 + 1 0.179015214906621 0.206020149746369 0.046534279714054 1 1 1 + 1 0.185792640906628 0.093016472624227 0.184594843512145 1 1 1 + 6 0.144020026243113 0.108878497313030 0.081867832660599 1 1 1 + Force (eV/Angstrom) + 1 0.225285958161525 0.165103202014121 0.148171571793771 + 1 -0.104315640412545 0.188798594327453 0.281210735584762 + 1 -0.005331388600720 -0.113378599776634 0.084456230066332 + 1 0.191514946899798 -0.077074408038499 0.626734049049905 + 6 -0.299801385193081 -0.162430957636921 -1.142319050314954 + Velocity (bohr/fs) + 1 -0.025934200849290 -0.025534541922962 -0.049280127479706 + 1 -0.019497254097231 -0.003037581685190 -0.022473847672591 + 1 0.020119654515132 0.028235723445973 0.024525288555222 + 1 -0.010369809930876 -0.017992630933403 0.013965802438016 + 6 0.022400993793789 0.021057690385971 0.022403026339312 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8360000000E+03, Etot,Ep,Ek (eV) = -0.2193433738E+03 -0.2197008228E+03 0.3574490445E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8360000000E+03 0.55307E+03 0.30000E+03 0.43936E+03 0.10000E+03 0.36500E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.181085368732010 0.029195466595217 0.014052127794371 1 1 1 + 1 0.033752650540728 0.110583473289972 0.090545884826984 1 1 1 + 1 0.180082452763466 0.207568582640593 0.047791681520770 1 1 1 + 1 0.185152235550805 0.092101231247042 0.185033928366737 1 1 1 + 6 0.145217477428321 0.109999346404360 0.083099231466579 1 1 1 + Force (eV/Angstrom) + 1 0.350910937544712 -0.577015502410582 -0.491596688442525 + 1 -0.651371937308753 0.068549711811812 0.208012828729661 + 1 0.009848324611435 0.021494039839037 0.038710770598736 + 1 0.064174207840871 -0.033604668526390 0.414697103761972 + 6 0.231373210159466 0.525759009102123 -0.176111375864760 + Velocity (bohr/fs) + 1 -0.031145434507925 -0.021809129203408 -0.046174125797925 + 1 -0.012662672776541 -0.005365088419328 -0.026898478079230 + 1 0.020078802491895 0.029066744777438 0.023411342915664 + 1 -0.012682310986092 -0.016991628440332 0.004546902202478 + 6 0.022452931883648 0.020781918527726 0.023403736323383 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8370000000E+03, Etot,Ep,Ek (eV) = -0.2193407807E+03 -0.2196636743E+03 0.3228935822E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8370000000E+03 0.49960E+03 0.30000E+03 0.43996E+03 0.10000E+03 0.36550E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.179269278087614 0.028317535571908 0.011843975414728 1 1 1 + 1 0.033394315979011 0.110266757291177 0.089022924169312 1 1 1 + 1 0.181140263845872 0.209096441531285 0.049012029542484 1 1 1 + 1 0.184450402916134 0.091218156115668 0.185076066917084 1 1 1 + 6 0.146396342216224 0.111077960848805 0.084344777441972 1 1 1 + Force (eV/Angstrom) + 1 0.327240144497308 -1.074576523651009 -0.944729416438802 + 1 -0.987469920334224 -0.060133430961159 0.094612797682963 + 1 0.027561439220850 0.161834086615712 -0.012728446308343 + 1 -0.099912226511529 0.033983570638133 0.073455194659091 + 6 0.734259193730635 0.941566219457975 0.780413894673757 + Velocity (bohr/fs) + 1 -0.037278761102899 -0.006871818675215 -0.033183720958345 + 1 0.002159322817970 -0.005441206854496 -0.029635481457899 + 1 0.019740461515230 0.027408690542376 0.023176353862650 + 1 -0.012359089588723 -0.016995055302665 0.000131960527109 + 6 0.021720001295634 0.019668194984228 0.022945060953061 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8380000000E+03, Etot,Ep,Ek (eV) = -0.2193391012E+03 -0.2196256930E+03 0.2865918411E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8380000000E+03 0.44343E+03 0.30000E+03 0.44000E+03 0.10000E+03 0.36595E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.177139954568476 0.028468184627461 0.010540114015093 1 1 1 + 1 0.033981183425878 0.110007600756784 0.087409400544034 1 1 1 + 1 0.182171693235859 0.210469393522459 0.050244561178878 1 1 1 + 1 0.183844205839808 0.090302552054992 0.185047894467468 1 1 1 + 6 0.147516223368595 0.112080938516494 0.085527632137338 1 1 1 + Force (eV/Angstrom) + 1 0.178608482446426 -1.290357809138513 -1.164395616585366 + 1 -1.067313777522180 -0.186140295816541 -0.044316756771057 + 1 0.034154654213372 0.270303287988920 -0.061818008339560 + 1 -0.254456728666132 0.107092886505020 -0.284317494029079 + 6 1.107553129183323 1.105289054047173 1.550497142492577 + Velocity (bohr/fs) + 1 -0.041853751719036 0.014517094537148 -0.014108395415515 + 1 0.020743175051951 -0.003213860709827 -0.030090368360709 + 1 0.019182289498372 0.023500358427998 0.023850566091990 + 1 -0.009154109762281 -0.018270977452513 0.002039039027536 + 6 0.020322036000138 0.018114598778109 0.021175861835264 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8390000000E+03, Etot,Ep,Ek (eV) = -0.2193392087E+03 -0.2196139268E+03 0.2747180699E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8390000000E+03 0.42506E+03 0.30000E+03 0.43985E+03 0.10000E+03 0.36637E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.174839667769463 0.029853958690748 0.010350807148126 1 1 1 + 1 0.035589679081897 0.109926616921995 0.085838296729882 1 1 1 + 1 0.183170429936074 0.211583612355820 0.051536264749976 1 1 1 + 1 0.183481573662100 0.089284439138761 0.185291869514092 1 1 1 + 6 0.148547133881361 0.112995127419566 0.086585934141876 1 1 1 + Force (eV/Angstrom) + 1 -0.062485554612876 -1.228821525719066 -1.139707149859098 + 1 -0.875378836127246 -0.301855444194661 -0.192896186265944 + 1 0.019185745948612 0.316840727121986 -0.100296248846769 + 1 -0.347150502881342 0.150155405115456 -0.512509396288178 + 6 1.260362206140843 1.068964587740067 1.942283093542768 + Velocity (bohr/fs) + 1 -0.042903989432177 0.037301028709261 0.006730345610209 + 1 0.038313254328796 0.001199665021685 -0.027944969657193 + 1 0.018699868834948 0.018190116951841 0.025316758082765 + 1 -0.003713060222305 -0.020597579636435 0.009245692069005 + 6 0.018524750022478 0.016464305153178 0.018524785233145 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8400000000E+03, Etot,Ep,Ek (eV) = -0.2193413591E+03 -0.2196265658E+03 0.2852067486E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8400000000E+03 0.44129E+03 0.30000E+03 0.43986E+03 0.10000E+03 0.36681E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.172599191877610 0.032415955492959 0.011252423118464 1 1 1 + 1 0.038036083637358 0.110134567834766 0.084451832324943 1 1 1 + 1 0.184150802121854 0.212394552592526 0.052923971463967 1 1 1 + 1 0.183451232469511 0.088122598107280 0.186026416375426 1 1 1 + 6 0.149476798477646 0.113823445531810 0.087488210972925 1 1 1 + Force (eV/Angstrom) + 1 -0.367220051574102 -0.892422462341303 -0.859154446529573 + 1 -0.432580307867434 -0.399871948489148 -0.334099362529913 + 1 -0.019141915799680 0.290171935085477 -0.122213690713935 + 1 -0.341470203907328 0.127943641786549 -0.495534651572420 + 6 1.152954897800460 0.875017459589650 1.811497372960386 + Velocity (bohr/fs) + 1 -0.039017650691110 0.056485960372607 0.024808427786070 + 1 0.050142684105487 0.007546220227363 -0.023178722281858 + 1 0.018699472426795 0.012700179675043 0.027329180043141 + 1 0.002514955638231 -0.023112759993097 0.018362633015309 + 6 0.016693003369268 0.014988791386968 0.015675605241353 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8410000000E+03, Etot,Ep,Ek (eV) = -0.2193436395E+03 -0.2196315122E+03 0.2878726253E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8410000000E+03 0.44542E+03 0.30000E+03 0.43992E+03 0.10000E+03 0.36726E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.170710217457540 0.035832175281146 0.012976418071514 1 1 1 + 1 0.040896552223987 0.110725274476198 0.083385166409080 1 1 1 + 1 0.185149496868037 0.212927741486909 0.054428660603002 1 1 1 + 1 0.183747745104019 0.086838289965955 0.187235286898012 1 1 1 + 6 0.150313845273492 0.114581472783060 0.088244968753312 1 1 1 + Force (eV/Angstrom) + 1 -0.708184370693183 -0.285731397052066 -0.313386045302617 + 1 0.197577825454546 -0.474817981472479 -0.452129985927150 + 1 -0.080061244965554 0.190729141036140 -0.125628871888160 + 1 -0.248563901130204 0.036077217973905 -0.248227872672714 + 6 0.832611700743827 0.532319842854016 1.144371874847359 + Velocity (bohr/fs) + 1 -0.029291489783744 0.067141406614809 0.035413105670803 + 1 0.052268090985216 0.015457081319903 -0.016067915412509 + 1 0.019596684567775 0.008350819425042 0.029570715035604 + 1 0.007851335634075 -0.024596195658008 0.025089361897850 + 6 0.015185926257161 0.013920599648105 0.013432052749576 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8420000000E+03, Etot,Ep,Ek (eV) = -0.2193426472E+03 -0.2195976445E+03 0.2549973013E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8420000000E+03 0.39455E+03 0.30000E+03 0.43946E+03 0.10000E+03 0.36765E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.169499114105583 0.039521895947536 0.015000384814472 1 1 1 + 1 0.043567900156279 0.111770474870359 0.082751277393089 1 1 1 + 1 0.186224825897445 0.213278365258557 0.056053601163979 1 1 1 + 1 0.184282182047685 0.085519448865001 0.188681760084745 1 1 1 + 6 0.151084007697287 0.115296738350337 0.088909798214443 1 1 1 + Force (eV/Angstrom) + 1 -1.035570183476693 0.503375769841598 0.425794236375071 + 1 0.847478562743337 -0.521993514102339 -0.535401009678833 + 1 -0.153929591987265 0.043601448855325 -0.116406313469957 + 1 -0.114694945679075 -0.096002266094859 0.106911113034539 + 6 0.452013339695826 0.067408744330682 0.125114536171707 + Velocity (bohr/fs) + 1 -0.013520643927399 0.065172989760179 0.034396464739225 + 1 0.042816403435472 0.024472432939745 -0.007136498388925 + 1 0.021712941934705 0.006231489268302 0.031759727010350 + 1 0.011136717321126 -0.024054222193572 0.026367457388893 + 6 0.014210875106771 0.013465395965747 0.012468492063381 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8430000000E+03, Etot,Ep,Ek (eV) = -0.2193380559E+03 -0.2195434672E+03 0.2054113586E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8430000000E+03 0.31783E+03 0.30000E+03 0.43825E+03 0.10000E+03 0.36797E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.169279254129547 0.042729787467610 0.016616783125037 1 1 1 + 1 0.045428045212168 0.113315325236471 0.082629871946800 1 1 1 + 1 0.187447495677726 0.213587253908773 0.057789965353197 1 1 1 + 1 0.184926404505622 0.084292500724908 0.190025898408715 1 1 1 + 6 0.151817859523528 0.116006588918604 0.089564577123584 1 1 1 + Force (eV/Angstrom) + 1 -1.259697638105320 1.202470043921235 1.104325837312660 + 1 1.260481105052982 -0.535087403612722 -0.578327511262879 + 1 -0.226974329517792 -0.114147898531390 -0.103612565452621 + 1 0.006575705983206 -0.222736464353422 0.418673240820976 + 6 0.217554956267634 -0.337742813175615 -0.837971578447945 + Velocity (bohr/fs) + 1 0.007238192186684 0.049744997718976 0.020557769513385 + 1 0.023751617676082 0.034032872607761 0.002936272912280 + 1 0.025157909013225 0.006869524696450 0.033749619347362 + 1 0.012114568165599 -0.021171488855714 0.021613973127395 + 6 0.013702661957648 0.013670583889476 0.013009562070001 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8440000000E+03, Etot,Ep,Ek (eV) = -0.2193364874E+03 -0.2195343302E+03 0.1978428489E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8440000000E+03 0.30612E+03 0.30000E+03 0.43693E+03 0.10000E+03 0.36828E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.170265171375912 0.044786679775078 0.017176125440209 1 1 1 + 1 0.046081663114425 0.115372358989892 0.083062039134986 1 1 1 + 1 0.188887424321026 0.214005404442056 0.059625507049461 1 1 1 + 1 0.185564332725754 0.083278754981321 0.190969284486955 1 1 1 + 6 0.152534234983988 0.116743570640510 0.090286670968092 1 1 1 + Force (eV/Angstrom) + 1 -1.276396327652287 1.420251650799172 1.329903111944818 + 1 1.224439078694579 -0.503614928073631 -0.579555866151080 + 1 -0.280254213580844 -0.233176961381571 -0.097220995684990 + 1 0.080455524213845 -0.307016275189737 0.586452505526025 + 6 0.252236944595661 -0.382754656351519 -1.233767740252598 + Velocity (bohr/fs) + 1 0.030175105478481 0.026024606868890 -0.001457857310924 + 1 0.001277529743530 0.043427092869138 0.013408389083189 + 1 0.029745379851949 0.010010796393585 0.035565996043216 + 1 0.011327441265862 -0.016380304925996 0.012523425851705 + 6 0.013346082318484 0.014217453103760 0.014582045668263 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8450000000E+03, Etot,Ep,Ek (eV) = -0.2193404988E+03 -0.2195926610E+03 0.2521622569E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8450000000E+03 0.39016E+03 0.30000E+03 0.43646E+03 0.10000E+03 0.36867E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.172472849759302 0.045484113241942 0.016462490151967 1 1 1 + 1 0.045563253137413 0.117911450810871 0.084048954733724 1 1 1 + 1 0.190595611105801 0.214646750971202 0.061554108269367 1 1 1 + 1 0.186125249260241 0.082558883910776 0.191351320720762 1 1 1 + 6 0.153230348046462 0.117511299353860 0.091107874374103 1 1 1 + Force (eV/Angstrom) + 1 -1.046267162954220 1.011682469443967 0.933258565686587 + 1 0.753454618525626 -0.419118661490067 -0.539631970529285 + 1 -0.294970471126406 -0.268436986549121 -0.106017063232485 + 1 0.093930341440048 -0.329033380183807 0.570419385369369 + 6 0.495839234734744 -0.001943691465432 -0.852288592125600 + Velocity (bohr/fs) + 1 0.051181713202556 0.004029734912039 -0.021926319389237 + 1 -0.016610914788130 0.051772469902094 0.023530535468054 + 1 0.034947820650506 0.014547487772133 0.037404119471576 + 1 0.009750262528077 -0.010627751593367 0.002060457756097 + 6 0.012778280418106 0.014509445362033 0.016165396111103 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8460000000E+03, Etot,Ep,Ek (eV) = -0.2193443635E+03 -0.2196600881E+03 0.3157245289E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8460000000E+03 0.48851E+03 0.30000E+03 0.43698E+03 0.10000E+03 0.36915E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.175682010621880 0.045213168551177 0.014855543733278 1 1 1 + 1 0.044323639603573 0.120851721232349 0.085552403759897 1 1 1 + 1 0.192586142371192 0.215545044242359 0.063584188571368 1 1 1 + 1 0.186596256071335 0.082153962192547 0.191187353944570 1 1 1 + 6 0.153886629941750 0.118279184205519 0.091997542812781 1 1 1 + Force (eV/Angstrom) + 1 -0.645587134334672 0.268359571584755 0.184265868100741 + 1 0.077611237781120 -0.285626138412603 -0.459400435309484 + 1 -0.259215601953347 -0.198082264619002 -0.131707523105558 + 1 0.051918642019736 -0.282096173418795 0.382585233332170 + 6 0.780592459720410 0.492141554243382 0.024680289187551 + Velocity (bohr/fs) + 1 0.066483163323579 -0.007547207307513 -0.032033421643860 + 1 -0.024127231511113 0.058146315109120 0.032565973420202 + 1 0.039959984268014 0.018766776078275 0.039554145573837 + 1 0.008431176747944 -0.005100580372465 -0.006558696187321 + 6 0.011809448149628 0.014137377268252 0.016793564177620 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8470000000E+03, Etot,Ep,Ek (eV) = -0.2193437375E+03 -0.2196794908E+03 0.3357533428E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8470000000E+03 0.51950E+03 0.30000E+03 0.43780E+03 0.10000E+03 0.36967E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.179509124744120 0.044685351219675 0.013072218809224 1 1 1 + 1 0.043009736922965 0.124065391778907 0.087495588929175 1 1 1 + 1 0.194824793708474 0.216632941014876 0.065740338754406 1 1 1 + 1 0.187017566579070 0.082019061731916 0.190657178209955 1 1 1 + 6 0.154480206212736 0.119007534927660 0.092885228663847 1 1 1 + Force (eV/Angstrom) + 1 -0.198880055104886 -0.429676083042024 -0.529713096742946 + 1 -0.550389166745209 -0.125357688316360 -0.343212604483921 + 1 -0.175175265596644 -0.037299342150934 -0.166490317730568 + 1 -0.028651680442012 -0.177181811213298 0.075375812952530 + 6 0.959236798171681 0.766777076001780 0.962706981548530 + Velocity (bohr/fs) + 1 0.074120684237027 -0.006088230279930 -0.028909131598917 + 1 -0.019851338539740 0.061863330537291 0.039824957491444 + 1 0.043888697398628 0.020895611830365 0.042251103222650 + 1 0.008220745948660 -0.000946783449885 -0.010700582470511 + 6 0.010488889647351 0.013181837698318 0.016044121294362 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8480000000E+03, Etot,Ep,Ek (eV) = -0.2193409920E+03 -0.2196558435E+03 0.3148515061E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8480000000E+03 0.48716E+03 0.30000E+03 0.43830E+03 0.10000E+03 0.37016E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.183526606009380 0.044568818007687 0.011795933008797 1 1 1 + 1 0.042222664412268 0.127399054171645 0.089767295743972 1 1 1 + 1 0.197231122065061 0.217756540559086 0.068055852761586 1 1 1 + 1 0.187466302353483 0.082053758947523 0.190054853067712 1 1 1 + 6 0.154996726215072 0.119674289826459 0.093695579483622 1 1 1 + Force (eV/Angstrom) + 1 0.203832088158417 -0.896679870667368 -1.009709089574442 + 1 -0.974480867891020 0.037366747958681 -0.203536188290483 + 1 -0.063204832417428 0.158182812398135 -0.197224414357399 + 1 -0.116468927098354 -0.047491177093997 -0.257052401377052 + 6 0.956419856635167 0.749551857706914 1.661573834578517 + Velocity (bohr/fs) + 1 0.074075897113876 0.005907583721860 -0.014986306307827 + 1 -0.006060125659636 0.062659137237160 0.044769856939802 + 1 0.046044652072415 0.019802318871623 0.045540608022350 + 1 0.009533244159274 0.001085201532293 -0.009057465057629 + 6 0.009034875311477 0.012030919551279 0.014052249776868 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8490000000E+03, Etot,Ep,Ek (eV) = -0.2193389196E+03 -0.2196295777E+03 0.2906580836E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8490000000E+03 0.44973E+03 0.30000E+03 0.43841E+03 0.10000E+03 0.37061E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.187348980066640 0.045310582954821 0.011486136455180 1 1 1 + 1 0.042368360844390 0.130696949272137 0.092233826532675 1 1 1 + 1 0.199697949818464 0.218728728187932 0.070560149139503 1 1 1 + 1 0.188026521689638 0.082133914515891 0.189698577390967 1 1 1 + 6 0.155436416235952 0.120280832617649 0.094372454731959 1 1 1 + Force (eV/Angstrom) + 1 0.519088675438891 -1.100712075124231 -1.212369986327192 + 1 -1.130039863134154 0.180017780114219 -0.052930567512570 + 1 0.048779613530940 0.323552968996108 -0.210976566875727 + 1 -0.172159191635032 0.056475122215665 -0.496242254164926 + 6 0.740184714549006 0.543286415862121 1.966754689859863 + Velocity (bohr/fs) + 1 0.067537665054908 0.023972374099873 0.005110596953502 + 1 0.012973557705441 0.060693070467274 0.047089390766037 + 1 0.046175116479208 0.015445409389330 0.049232454869742 + 1 0.012143651432171 0.001003949034138 -0.002244525777526 + 6 0.007747125044423 0.011049634424313 0.011298289834957 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8500000000E+03, Etot,Ep,Ek (eV) = -0.2193391859E+03 -0.2196323841E+03 0.2931981612E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8500000000E+03 0.45366E+03 0.30000E+03 0.43857E+03 0.10000E+03 0.37107E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.190674484651165 0.047105944819549 0.012336815296940 1 1 1 + 1 0.043595726628074 0.133822532119019 0.094751022235516 1 1 1 + 1 0.202118085933227 0.219391212290746 0.073266391390068 1 1 1 + 1 0.188751531071928 0.082160012337431 0.189817302689667 1 1 1 + 6 0.155816646619416 0.120843732771176 0.094891338983663 1 1 1 + Force (eV/Angstrom) + 1 0.721600815009697 -1.055630555765863 -1.144396827567466 + 1 -1.004439743507360 0.283705192770275 0.093437009125038 + 1 0.134286176049470 0.408364811680535 -0.201995110429741 + 1 -0.162028093232249 0.091009564459357 -0.547657668522142 + 6 0.316437044254226 0.277278832886071 1.793086532608539 + Velocity (bohr/fs) + 1 0.056316634742665 0.043474744524604 0.026425641580856 + 1 0.032278194805518 0.056499072230584 0.046723042850080 + 1 0.044519434868434 0.008825806606951 0.052967448794343 + 1 0.015166104416846 -0.000329930355115 0.007196702479501 + 6 0.006945132066694 0.010426812149660 0.008444509631516 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8510000000E+03, Etot,Ep,Ek (eV) = -0.2193415485E+03 -0.2196606783E+03 0.3191298298E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8510000000E+03 0.49378E+03 0.30000E+03 0.43912E+03 0.10000E+03 0.37156E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.193309276004129 0.049911751763245 0.014282905915564 1 1 1 + 1 0.045784537862919 0.136676553561822 0.097178780430559 1 1 1 + 1 0.204409683891321 0.219662811332368 0.076165982501363 1 1 1 + 1 0.189631633056045 0.082098996190884 0.190460243579792 1 1 1 + 6 0.156171457358910 0.121384358891556 0.095266183142416 1 1 1 + Force (eV/Angstrom) + 1 0.788377439804856 -0.768757017566830 -0.807678494657957 + 1 -0.613740099958650 0.335176510161461 0.221540934536646 + 1 0.178254630085526 0.391190471927125 -0.171458438027971 + 1 -0.080952487376638 0.048713072479857 -0.402126801481004 + 6 -0.266570779000487 0.000611729962476 1.152388758390937 + Velocity (bohr/fs) + 1 0.042660105934659 0.059974850650468 0.044080579847926 + 1 0.046913319237520 0.050901789105555 0.043874322778922 + 1 0.041692756729824 0.001594477460742 0.056345033290480 + 1 0.017363666724973 -0.001593608299090 0.015786732789300 + 6 0.006907282766103 0.010215888724958 0.006208846320803 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8520000000E+03, Etot,Ep,Ek (eV) = -0.2193440698E+03 -0.2196784111E+03 0.3343413225E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8520000000E+03 0.51732E+03 0.30000E+03 0.43990E+03 0.10000E+03 0.37208E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.195189435824243 0.053453409655061 0.017002102954668 1 1 1 + 1 0.048560818511550 0.139209745474417 0.099394480585153 1 1 1 + 1 0.206530657275514 0.219559964517777 0.079229692900420 1 1 1 + 1 0.190589222416833 0.081991352098508 0.191488098534274 1 1 1 + 6 0.156547681944911 0.121924935871173 0.095548454979167 1 1 1 + Force (eV/Angstrom) + 1 0.688012320261723 -0.242851153579617 -0.198417851089520 + 1 -0.022105623838016 0.326534016871623 0.316459037211726 + 1 0.175267414223155 0.275380128827698 -0.125537827074416 + 1 0.043945409730096 -0.036472611935609 -0.138472586319894 + 6 -0.881166429467756 -0.315716881861471 0.138632177283325 + Velocity (bohr/fs) + 1 0.029307357823282 0.069124026201591 0.053179905408093 + 1 0.052664028174413 0.044917153998277 0.039008549321946 + 1 0.038495436525396 -0.004434113072104 0.059031123661191 + 1 0.017698365731643 -0.001704313338392 0.020676015856493 + 6 0.007778433841502 0.010455058623707 0.005228940582646 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8530000000E+03, Etot,Ep,Ek (eV) = -0.2193436561E+03 -0.2196489148E+03 0.3052587283E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8530000000E+03 0.47232E+03 0.30000E+03 0.44022E+03 0.10000E+03 0.37255E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.196411033177135 0.057227523638373 0.019911224717074 1 1 1 + 1 0.051358258569316 0.141430380414630 0.101307267495053 1 1 1 + 1 0.208483865436127 0.219193525014910 0.082413567573711 1 1 1 + 1 0.191504747418303 0.081918619435180 0.192648498859534 1 1 1 + 6 0.156994691343635 0.122490874643533 0.095819590380873 1 1 1 + Force (eV/Angstrom) + 1 0.420221983348910 0.465875344535919 0.627829338517462 + 1 0.623853395235137 0.271159956883939 0.373724905782487 + 1 0.132462504995020 0.085407192531225 -0.069129764964087 + 1 0.171287746710145 -0.113326834757780 0.132784147729496 + 6 -1.345908410339340 -0.702195480103150 -1.073087329459376 + Velocity (bohr/fs) + 1 0.019284277262339 0.067106953254371 0.049296226732688 + 1 0.047221707565467 0.039511496701598 0.032766395257627 + 1 0.035712268957592 -0.007697141815724 0.060791734166795 + 1 0.015751756373534 -0.000349498821913 0.020727463170541 + 6 0.009468819608710 0.011227670544140 0.005938207133145 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8540000000E+03, Etot,Ep,Ek (eV) = -0.2193393118E+03 -0.2195814959E+03 0.2421841617E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8540000000E+03 0.37472E+03 0.30000E+03 0.43957E+03 0.10000E+03 0.37292E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.197230395834537 0.060555703723003 0.022219390906460 1 1 1 + 1 0.053558548810064 0.143391462197207 0.102862326514382 1 1 1 + 1 0.210310281050249 0.218745334110542 0.085663612964056 1 1 1 + 1 0.192256316517013 0.081954362736166 0.193681798763244 1 1 1 + 6 0.157549818654686 0.123113221347347 0.096176927756587 1 1 1 + Force (eV/Angstrom) + 1 0.091947149220073 1.144203128559684 1.434558103046445 + 1 1.089722482700973 0.208604489480351 0.404432233822121 + 1 0.066633877063345 -0.136005848356534 -0.006192345004292 + 1 0.267977229286179 -0.141665908278416 0.325853226869064 + 6 -1.515028278756470 -1.068923683110704 -2.164626619550751 + Velocity (bohr/fs) + 1 0.014652122798393 0.052545099147616 0.030643604803079 + 1 0.031723803362460 0.035172416346010 0.025728594971244 + 1 0.033911603637757 -0.007239518006427 0.061472961569496 + 1 0.011778960884648 0.001956703754186 0.016579460046216 + 6 0.011640316755412 0.012571978589839 0.008395684304488 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8550000000E+03, Etot,Ep,Ek (eV) = -0.2193363065E+03 -0.2195407422E+03 0.2044356591E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8550000000E+03 0.31632E+03 0.30000E+03 0.43834E+03 0.10000E+03 0.37324E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.197961747071705 0.062788657438636 0.023154404179987 1 1 1 + 1 0.054715761324354 0.145152868649531 0.104030264719321 1 1 1 + 1 0.212072915000602 0.218427327425863 0.088919585640705 1 1 1 + 1 0.192751378951409 0.082125708042130 0.194403193343868 1 1 1 + 6 0.158226649414024 0.123821435556088 0.096708151341256 1 1 1 + Force (eV/Angstrom) + 1 -0.067330420243894 1.433405232456398 1.801518074514378 + 1 1.168589691228853 0.186818407346845 0.428946486611344 + 1 0.003857439207092 -0.333544799303594 0.063035982808863 + 1 0.315602767684049 -0.101781442040328 0.396040213666021 + 6 -1.422782817301062 -1.180917030077447 -2.693847537916795 + Velocity (bohr/fs) + 1 0.014429484447576 0.029232721816529 0.001375920051426 + 1 0.011299201112455 0.031596136909768 0.018191360267836 + 1 0.033274066846553 -0.002992813177306 0.060958856962522 + 1 0.006500953062358 0.004158487615815 0.010050519291246 + 6 0.013870162818399 0.014279644022577 0.012083344646807 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8560000000E+03, Etot,Ep,Ek (eV) = -0.2193393472E+03 -0.2195684818E+03 0.2291345786E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8560000000E+03 0.35453E+03 0.30000E+03 0.43750E+03 0.10000E+03 0.37359E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.198757546700812 0.063649561761236 0.022365012013444 1 1 1 + 1 0.054754404755562 0.146735453316778 0.104787617171347 1 1 1 + 1 0.213831856626550 0.218428588404697 0.092115220542668 1 1 1 + 1 0.192944347758660 0.082394478111594 0.194745499916110 1 1 1 + 6 0.159017773469042 0.124624513785993 0.097455773879739 1 1 1 + Force (eV/Angstrom) + 1 0.088663119026876 1.138178015306948 1.468944012690448 + 1 0.833070930098625 0.223182216359005 0.454983282836344 + 1 -0.026117920519593 -0.451039871725574 0.138742314820959 + 1 0.310039506201215 0.007423101088796 0.332225005157484 + 6 -1.210204313400139 -0.913781119954594 -2.393281149333531 + Velocity (bohr/fs) + 1 0.014236547486693 0.005974836748787 -0.028202757367932 + 1 -0.006804195974126 0.027888013755619 0.010196932320131 + 1 0.033475394848036 0.004103118918449 0.059133935891225 + 1 0.000842526055493 0.005011882290454 0.003463950968807 + 6 0.015868642569248 0.015869553744569 0.015944557469646 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8570000000E+03, Etot,Ep,Ek (eV) = -0.2193434838E+03 -0.2196212249E+03 0.2777411276E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8570000000E+03 0.42974E+03 0.30000E+03 0.43742E+03 0.10000E+03 0.37402E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.199468478369421 0.063421006927622 0.020169552884554 1 1 1 + 1 0.053995636235066 0.148104408915597 0.105109461559832 1 1 1 + 1 0.215615798214954 0.218861582830725 0.095178051890877 1 1 1 + 1 0.192840548069001 0.082656142820263 0.194769802126182 1 1 1 + 6 0.159906114216407 0.125500996793114 0.098395650630686 1 1 1 + Force (eV/Angstrom) + 1 0.424910712697143 0.460658822485152 0.649383077416478 + 1 0.256293536558129 0.289405921673436 0.467276347749171 + 1 -0.005706352708093 -0.457429878659510 0.216799246216871 + 1 0.257546098696861 0.171832607244668 0.151861895029843 + 6 -0.939628096130489 -0.466115556594854 -1.482285759379870 + Velocity (bohr/fs) + 1 0.009591688658022 -0.008485345882977 -0.047361308054729 + 1 -0.016656614162190 0.023252069727046 0.001855841861779 + 1 0.033763219591698 0.012319491093199 0.055918350795695 + 1 -0.004290825461051 0.003390659774799 -0.000914222476345 + 6 0.017500400084532 0.016916917605255 0.018886175337737 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8580000000E+03, Etot,Ep,Ek (eV) = -0.2193433286E+03 -0.2196389076E+03 0.2955790247E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8580000000E+03 0.45734E+03 0.30000E+03 0.43762E+03 0.10000E+03 0.37448E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.199772687310745 0.062751511428051 0.017352507035427 1 1 1 + 1 0.052991544631251 0.149196346396871 0.104984031015319 1 1 1 + 1 0.217405201899905 0.219732427191412 0.098033363922534 1 1 1 + 1 0.192490226348870 0.082753330087986 0.194648742776117 1 1 1 + 6 0.160869936049510 0.126414923240290 0.099454600596829 1 1 1 + Force (eV/Angstrom) + 1 0.708777836836587 -0.231052069536596 -0.224813410606177 + 1 -0.336811508882361 0.341501974742828 0.445917064437110 + 1 0.068852744175983 -0.348043787340556 0.289049208949505 + 1 0.176731574065630 0.357339182513458 -0.090299224874748 + 6 -0.624184124344313 -0.124717036936526 -0.413904593062928 + Velocity (bohr/fs) + 1 -0.000661604915345 -0.010561952765332 -0.051201196389089 + 1 -0.015928394398030 0.017546019434510 -0.006403252003341 + 1 0.033192111689016 0.019604347208674 0.051343361733144 + 1 -0.008218514836606 -0.001395269935231 -0.001471006904061 + 6 0.018687358813007 0.017365369084773 0.020325414435766 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8590000000E+03, Etot,Ep,Ek (eV) = -0.2193406175E+03 -0.2196200755E+03 0.2794580180E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8590000000E+03 0.43240E+03 0.30000E+03 0.43757E+03 0.10000E+03 0.37491E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.199398457120687 0.062303177986905 0.014750651626925 1 1 1 + 1 0.052309847571466 0.149961399640140 0.104431770552963 1 1 1 + 1 0.219128700030922 0.220936417585304 0.100611999280550 1 1 1 + 1 0.191970737917584 0.082508473809772 0.194614117460109 1 1 1 + 6 0.161883899098698 0.127338868308021 0.100546799854053 1 1 1 + Force (eV/Angstrom) + 1 0.826087615601264 -0.732193093429918 -0.888757598209548 + 1 -0.781180387868652 0.349024691302215 0.382974114844543 + 1 0.173855875147650 -0.161946037163648 0.344045334671623 + 1 0.097126025927144 0.511644838593951 -0.304353433132980 + 6 -0.319176696015855 0.027728706056991 0.472865082897271 + Velocity (bohr/fs) + 1 -0.014543218243748 -0.001850181403538 -0.041129849657331 + 1 -0.005817064319987 0.011300765718126 -0.013899900536172 + 1 0.030997009050169 0.024216791598469 0.045617534989887 + 1 -0.010695334745547 -0.009254525709354 0.002098306346679 + 6 0.019403384909471 0.017438984794121 0.020280662471862 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8600000000E+03, Etot,Ep,Ek (eV) = -0.2193386338E+03 -0.2196035757E+03 0.2649418854E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8600000000E+03 0.40994E+03 0.30000E+03 0.43729E+03 0.10000E+03 0.37532E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.198233499377867 0.062555696661180 0.012999511212038 1 1 1 + 1 0.052375893057023 0.150392367933102 0.103512928896454 1 1 1 + 1 0.220685784057561 0.222295422037303 0.102861315907252 1 1 1 + 1 0.191358280867304 0.081773873267796 0.194870817956050 1 1 1 + 6 0.162923501870301 0.128260585906343 0.101601013476309 1 1 1 + Force (eV/Angstrom) + 1 0.773885525916572 -0.994615788997977 -1.263386567434303 + 1 -0.996171441407878 0.301187098368781 0.283380939071733 + 1 0.273849780679309 0.043909658932977 0.371558587080952 + 1 0.049490229251637 0.574207881039770 -0.388400412477826 + 6 -0.102033536507999 0.068808107334370 1.000540538607918 + Velocity (bohr/fs) + 1 -0.029013677821232 0.013767404593880 -0.021665450946035 + 1 0.010257641644212 0.005420127365464 -0.019926541622660 + 1 0.026947874457129 0.025284334918752 0.039145477831861 + 1 -0.012021359876165 -0.019075182993422 0.008363703096119 + 6 0.019723090277846 0.017365711793837 0.019162323811930 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8610000000E+03, Etot,Ep,Ek (eV) = -0.2193389173E+03 -0.2196200789E+03 0.2811616588E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8610000000E+03 0.43503E+03 0.30000E+03 0.43727E+03 0.10000E+03 0.37576E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.196327781700544 0.063760257339136 0.012457679047019 1 1 1 + 1 0.053395469610133 0.150535041216286 0.102322836210128 1 1 1 + 1 0.221980740238664 0.223612396350494 0.104754978234432 1 1 1 + 1 0.190698451980039 0.080489643383876 0.195499293675164 1 1 1 + 6 0.163971301078503 0.129176776093693 0.102574852867003 1 1 1 + Force (eV/Angstrom) + 1 0.580990345025303 -1.024545641724718 -1.339243275446217 + 1 -0.954495798228913 0.197643058263573 0.157833386036978 + 1 0.335634951495925 0.214132091192665 0.368034942426840 + 1 0.045493544074830 0.507030114200512 -0.289514400090130 + 6 -0.004908565502819 0.101695317803141 1.104653233393142 + Velocity (bohr/fs) + 1 -0.041267431346354 0.032029082309276 0.001873225397513 + 1 0.027899844946143 0.000908613121712 -0.023916967393455 + 1 0.021435579312181 0.022950556546102 0.032456454125902 + 1 -0.012880411079446 -0.028854103837632 0.014494892825302 + 6 0.019804261060221 0.017236296940793 0.017564447743376 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8620000000E+03, Etot,Ep,Ek (eV) = -0.2193413962E+03 -0.2196650650E+03 0.3236687882E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8620000000E+03 0.50080E+03 0.30000E+03 0.43790E+03 0.10000E+03 0.37626E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.193865942535591 0.065945508748528 0.013197764850201 1 1 1 + 1 0.055328685482368 0.150488531404567 0.100981666077864 1 1 1 + 1 0.222954428071464 0.224724404336581 0.106296359079769 1 1 1 + 1 0.189995076865843 0.078720086430760 0.196404891346901 1 1 1 + 6 0.165019494595746 0.130084797013825 0.103459954569068 1 1 1 + Force (eV/Angstrom) + 1 0.274986623155054 -0.829333468522939 -1.108936529657640 + 1 -0.664338509706023 0.044877325937439 0.018201060197464 + 1 0.338707312949077 0.309732298642674 0.335205469108323 + 1 0.071871480428676 0.319022920737685 -0.039225818776818 + 6 -0.015233224176385 0.154637194588355 0.794600282721161 + Velocity (bohr/fs) + 1 -0.049009048874734 0.048795915470571 0.024015026399599 + 1 0.042540888478534 -0.001284787083099 -0.025509056205686 + 1 0.015336700383636 0.018212627964373 0.026096214891686 + 1 -0.013941882549697 -0.036325083656451 0.017468081515267 + 6 0.019819549003846 0.017041736424516 0.016122883654655 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8630000000E+03, Etot,Ep,Ek (eV) = -0.2193441108E+03 -0.2197013839E+03 0.3572730468E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8630000000E+03 0.55280E+03 0.30000E+03 0.43905E+03 0.10000E+03 0.37681E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.191140887344320 0.068924594627297 0.014999319983880 1 1 1 + 1 0.057897803351032 0.150399065207298 0.099623073968178 1 1 1 + 1 0.223603906704643 0.225539937883525 0.107516882675518 1 1 1 + 1 0.189222906676211 0.076645162094541 0.197348035805565 1 1 1 + 6 0.166068911810221 0.130980395802913 0.104281225387068 1 1 1 + Force (eV/Angstrom) + 1 -0.117913329548325 -0.408552199326395 -0.555699488672751 + 1 -0.168281016053209 -0.143042803946660 -0.122373220042040 + 1 0.273212642541010 0.307143055538014 0.277717645948568 + 1 0.098346560659419 0.065695246047680 0.260456670034057 + 6 -0.078095650017676 0.181440430444977 0.136353885985626 + Velocity (bohr/fs) + 1 -0.050429649437867 0.059991587481145 0.039070309259924 + 1 0.050071256881777 -0.000396959941145 -0.024566903497609 + 1 0.009802380618634 0.012633490636761 0.020552822361907 + 1 -0.015481366694154 -0.039804547490394 0.015467227871328 + 6 0.019890387126476 0.016786648079985 0.015416274407145 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8640000000E+03, Etot,Ep,Ek (eV) = -0.2193442802E+03 -0.2196893102E+03 0.3450299961E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8640000000E+03 0.53385E+03 0.30000E+03 0.44000E+03 0.10000E+03 0.37735E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.188528698290672 0.072294744933916 0.017332788305037 1 1 1 + 1 0.060627999092656 0.150446518973686 0.098381616984331 1 1 1 + 1 0.223991867358203 0.226061475403818 0.108471576121543 1 1 1 + 1 0.188356599576929 0.074507354548171 0.198041872247250 1 1 1 + 6 0.167124602511493 0.131861419335318 0.105091542787007 1 1 1 + Force (eV/Angstrom) + 1 -0.543662911231593 0.188179541004556 0.270225236558461 + 1 0.413040991109470 -0.337579216673733 -0.250959713457788 + 1 0.145503776155877 0.208290497534271 0.202289922618993 + 1 0.100379095627836 -0.184313711381816 0.505644671407585 + 6 -0.109424342072498 0.131880827011962 -0.733716048211161 + Velocity (bohr/fs) + 1 -0.044446228840851 0.061984679465929 0.041652192366858 + 1 0.047857601393862 0.003949876478146 -0.021190409865955 + 1 0.006015430166807 0.007971812136623 0.016211543163149 + 1 -0.017278679100027 -0.038731739664300 0.008538462502759 + 6 0.020032717828628 0.016548832185924 0.015869681934744 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8650000000E+03, Etot,Ep,Ek (eV) = -0.2193404947E+03 -0.2196296105E+03 0.2891157578E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8650000000E+03 0.44734E+03 0.30000E+03 0.44007E+03 0.10000E+03 0.37779E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.186436901063759 0.075484770584108 0.019407598178877 1 1 1 + 1 0.062962833754024 0.150817102130738 0.097380377571014 1 1 1 + 1 0.224240552415973 0.226383638145614 0.109232638513864 1 1 1 + 1 0.187394210034168 0.072545971302551 0.198251707759689 1 1 1 + 6 0.168189083358760 0.132731848774112 0.105960800191158 1 1 1 + Force (eV/Angstrom) + 1 -0.909600939930405 0.794521849345796 1.142632816228728 + 1 0.890288649915264 -0.496089207342986 -0.358266058306609 + 1 -0.032497226654169 0.026569538837324 0.113736664964524 + 1 0.065712859589656 -0.368840035523967 0.618331863818893 + 6 -0.021589354426980 0.053711159682031 -1.528682087992228 + Velocity (bohr/fs) + 1 -0.031302635821715 0.053096942305346 0.028874037027209 + 1 0.036070041717269 0.011489731315531 -0.015680456807921 + 1 0.004993377568471 0.005847693565822 0.013353338958108 + 1 -0.018780846143806 -0.033728912599878 -0.001626993777092 + 6 0.020132159339939 0.016407964871002 0.017586878654333 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8660000000E+03, Etot,Ep,Ek (eV) = -0.2193376487E+03 -0.2195794178E+03 0.2417691528E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8660000000E+03 0.37408E+03 0.30000E+03 0.43941E+03 0.10000E+03 0.37817E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.185215769988521 0.077914283298765 0.020388684780005 1 1 1 + 1 0.064445487905596 0.151662539767466 0.096722068905202 1 1 1 + 1 0.224520343680904 0.226680368637821 0.109884832654140 1 1 1 + 1 0.186368920421649 0.070937640170464 0.197869678641502 1 1 1 + 6 0.169255298496348 0.133597963551960 0.106952857865146 1 1 1 + Force (eV/Angstrom) + 1 -1.088755837410276 1.073952397077532 1.573178150081308 + 1 1.036133277975958 -0.568715591121178 -0.441506978199268 + 1 -0.212570604469017 -0.167123974687722 0.025375499950224 + 1 -0.004485949222077 -0.455888730574308 0.572422227817352 + 6 0.267363944878727 0.124766240461562 -1.735882161297212 + Velocity (bohr/fs) + 1 -0.013229119324764 0.036198107973171 0.004311729205718 + 1 0.018647117598503 0.021120027221292 -0.008447158263333 + 1 0.007209817364858 0.007118894456406 0.012095182238536 + 1 -0.019334593896526 -0.026269909718809 -0.012396398901856 + 6 0.019945612456909 0.016272497642160 0.020064735637179 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8670000000E+03, Etot,Ep,Ek (eV) = -0.2193397717E+03 -0.2195832548E+03 0.2434830620E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8670000000E+03 0.37673E+03 0.30000E+03 0.43879E+03 0.10000E+03 0.37854E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.185036791370979 0.079315813345862 0.019863931945726 1 1 1 + 1 0.064936359689587 0.153052349549585 0.096486368841438 1 1 1 + 1 0.225003606624488 0.227137069487913 0.110512737473771 1 1 1 + 1 0.185347924740648 0.069765683792641 0.196939729401042 1 1 1 + 6 0.170300036071770 0.134454055756694 0.108084360358621 1 1 1 + Force (eV/Angstrom) + 1 -1.057081579917195 0.881758404007926 1.292306099085627 + 1 0.804124385552547 -0.538921958249205 -0.501398107573138 + 1 -0.359391803914143 -0.311256661566065 -0.061962867781143 + 1 -0.102486239118921 -0.421345698789306 0.361716703791987 + 6 0.708874304762606 0.395182694248543 -1.093086181355980 + Velocity (bohr/fs) + 1 0.006178239962426 0.018510289747979 -0.021604252082663 + 1 0.002003479376562 0.031137710624067 0.000080653594890 + 1 0.012382753519584 0.011445459371737 0.012426085310285 + 1 -0.018367117201364 -0.018336035692623 -0.020844928004528 + 6 0.019204631860702 0.015877848004349 0.022211968292692 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8680000000E+03, Etot,Ep,Ek (eV) = -0.2193431704E+03 -0.2196118885E+03 0.2687181141E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8680000000E+03 0.41578E+03 0.30000E+03 0.43856E+03 0.10000E+03 0.37896E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.185869646746554 0.079873327998271 0.018102189208862 1 1 1 + 1 0.064657527031220 0.154958013138405 0.096730604914077 1 1 1 + 1 0.225830877874485 0.227891703890855 0.111199952886948 1 1 1 + 1 0.184425028451915 0.068997037725950 0.195663546469892 1 1 1 + 6 0.171287829200346 0.135278402615637 0.109303671350069 1 1 1 + Force (eV/Angstrom) + 1 -0.874582283164432 0.369921716610131 0.494622596711916 + 1 0.316664077464886 -0.425371535509001 -0.532717929787860 + 1 -0.421456242197393 -0.321995625252922 -0.140852065584559 + 1 -0.212244380773986 -0.274079996840754 0.026561602325535 + 6 1.184780062489334 0.652726790955266 0.154723243710182 + Velocity (bohr/fs) + 1 0.023648573134078 0.007189858098631 -0.037765573038248 + 1 -0.008133143375505 0.039858963287734 0.009433394543319 + 1 0.019444890873150 0.017172712774297 0.014260381911161 + 1 -0.015520633973129 -0.012046474226477 -0.024356590411659 + 6 0.017767317616385 0.015082467782971 0.022924200915467 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8690000000E+03, Etot,Ep,Ek (eV) = -0.2193431574E+03 -0.2196145885E+03 0.2714311441E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8690000000E+03 0.41998E+03 0.30000E+03 0.43837E+03 0.10000E+03 0.37938E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.187539648564463 0.080076755156612 0.015866995825779 1 1 1 + 1 0.064075584864501 0.157270840552145 0.097484756323755 1 1 1 + 1 0.227061565247295 0.228954551137021 0.112021991298338 1 1 1 + 1 0.183705291581902 0.068490739866725 0.194361938885947 1 1 1 + 6 0.172180447987235 0.136050315402977 0.110510553298078 1 1 1 + Force (eV/Angstrom) + 1 -0.633158409418899 -0.165238272989367 -0.370302378891452 + 1 -0.216901120695894 -0.270234403712507 -0.527985114568913 + 1 -0.378160282366445 -0.168833881976274 -0.208630240735373 + 1 -0.312602390254638 -0.064801067765597 -0.345138585303791 + 6 1.534299999986796 0.668208459115149 1.458492882359465 + Velocity (bohr/fs) + 1 0.037284865006239 0.005338662337754 -0.038889948591783 + 1 -0.009035418417376 0.046150154910998 0.019026593409469 + 1 0.026676773894144 0.021611867632271 0.017421165961480 + 1 -0.010773820550163 -0.008981569810451 -0.021475319948500 + 6 0.015703491940051 0.014079856597117 0.021699743824849 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8700000000E+03, Etot,Ep,Ek (eV) = -0.2193407985E+03 -0.2195884479E+03 0.2476493912E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8700000000E+03 0.38318E+03 0.30000E+03 0.43782E+03 0.10000E+03 0.37976E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.189815706919396 0.080438347687191 0.013986254305082 1 1 1 + 1 0.063701259528152 0.159842335187963 0.098744292839872 1 1 1 + 1 0.228654226034281 0.230179005457058 0.113043729688971 1 1 1 + 1 0.183284776390516 0.068046469314003 0.193390696488173 1 1 1 + 6 0.172949815212869 0.136768550463776 0.111600273331967 1 1 1 + Force (eV/Angstrom) + 1 -0.389328174585690 -0.550963519419814 -1.015110728588958 + 1 -0.630264841192488 -0.114002799404780 -0.484593346871264 + 1 -0.255763187272591 0.096160265335777 -0.266341473136146 + 1 -0.382854428022469 0.109046136046762 -0.627997610507234 + 6 1.654443327418519 0.456467097832988 2.401278142869403 + Velocity (bohr/fs) + 1 0.046532426979887 0.011816126751030 -0.026360010526139 + 1 -0.001373489295680 0.049625268818597 0.028184544449448 + 1 0.032410097601021 0.022269141560600 0.021716899938306 + 1 -0.004483977604913 -0.009381730572811 -0.012674092215694 + 6 0.013283184261306 0.013226209687633 0.018770115287401 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8710000000E+03, Etot,Ep,Ek (eV) = -0.2193389326E+03 -0.2195682346E+03 0.2293020349E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8710000000E+03 0.35479E+03 0.30000E+03 0.43699E+03 0.10000E+03 0.38012E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.192464428547447 0.081327320155618 0.013077172457089 1 1 1 + 1 0.063930221017626 0.162522952818580 0.100467680046908 1 1 1 + 1 0.230491702256505 0.231311415580032 0.114320409005088 1 1 1 + 1 0.183230727829567 0.067497820263570 0.193020570732652 1 1 1 + 6 0.173586279666478 0.137450117153024 0.112497096748426 1 1 1 + Force (eV/Angstrom) + 1 -0.173311644473095 -0.745407722941886 -1.353526044557258 + 1 -0.841183495264432 0.014342767143302 -0.405032060558531 + 1 -0.106373394384420 0.376422044664309 -0.312900786256494 + 1 -0.409584206439582 0.143707984447805 -0.711295045697962 + 6 1.528129257687149 0.205589064412065 2.788781616269590 + Velocity (bohr/fs) + 1 0.051621047874266 0.023540753354582 -0.004937611743219 + 1 0.011934567646362 0.050526612991764 0.036230484823862 + 1 0.035685329309864 0.017995017804121 0.026955676441867 + 1 0.002682987220973 -0.011667686623417 -0.000561276230762 + 6 0.010867560275613 0.012723698369311 0.014830776118822 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8720000000E+03, Etot,Ep,Ek (eV) = -0.2193391225E+03 -0.2195826076E+03 0.2434850908E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8720000000E+03 0.37674E+03 0.30000E+03 0.43639E+03 0.10000E+03 0.38049E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.195279043344589 0.082929793726641 0.013463679983152 1 1 1 + 1 0.064964359771683 0.165189841613480 0.102578762219934 1 1 1 + 1 0.232430998639487 0.232083516122567 0.115896595623217 1 1 1 + 1 0.183568731529288 0.066811614541533 0.193331293570131 1 1 1 + 6 0.174099988259556 0.138115168706272 0.113169895079692 1 1 1 + Force (eV/Angstrom) + 1 0.001514529482137 -0.759963236685608 -1.385902246450972 + 1 -0.823486688354383 0.098037362635173 -0.296116953217219 + 1 0.021410315959558 0.584583384782961 -0.346698029073851 + 1 -0.390596545760305 0.001148854439931 -0.568920744198972 + 6 1.191150140375340 0.068576294576649 2.600595479909312 + Velocity (bohr/fs) + 1 0.053174813461635 0.037155612913877 0.019838295627855 + 1 0.026990159504015 0.049510225851834 0.042571809061349 + 1 0.036453751453975 0.009303503015711 0.032921212829271 + 1 0.009919973223378 -0.012977799260469 0.011017237406402 + 6 0.008803583300351 0.012515602434495 0.010740151872764 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8730000000E+03, Etot,Ep,Ek (eV) = -0.2193410837E+03 -0.2196286069E+03 0.2875232095E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8730000000E+03 0.44488E+03 0.30000E+03 0.43647E+03 0.10000E+03 0.38094E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.198092208440552 0.085259700876118 0.015176767246048 1 1 1 + 1 0.066786736482001 0.167762889461763 0.104973286281360 1 1 1 + 1 0.234349801159079 0.232296055935095 0.117804640120462 1 1 1 + 1 0.184280612581621 0.066124309140912 0.194186584924654 1 1 1 + 6 0.174518010797434 0.138774711470253 0.113633785470466 1 1 1 + Force (eV/Angstrom) + 1 0.117668009061769 -0.608015251846373 -1.120381387235980 + 1 -0.587340268544708 0.126856926805006 -0.168284770815979 + 1 0.100229691430206 0.676330856691339 -0.368458387918903 + 1 -0.333234380909544 -0.259664142928180 -0.275162072911014 + 6 0.697777850590273 0.053111255474478 1.919956095298026 + Velocity (bohr/fs) + 1 0.052096904050790 0.049527868989620 0.042505598640562 + 1 0.039749945228459 0.047476239380371 0.046771946051750 + 1 0.035353616230287 -0.002100443768432 0.039389222669646 + 1 0.016466436969246 -0.010639738117342 0.018651281983833 + 6 0.007369856451959 0.012423239618941 0.007308980227305 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8740000000E+03, Etot,Ep,Ek (eV) = -0.2193430604E+03 -0.2196751597E+03 0.3320992269E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8740000000E+03 0.51385E+03 0.30000E+03 0.43725E+03 0.10000E+03 0.38145E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.200792742218617 0.088171597639112 0.017962278808447 1 1 1 + 1 0.069171312799739 0.170214510399161 0.107528891809789 1 1 1 + 1 0.236172664244256 0.231861214727657 0.120065371419774 1 1 1 + 1 0.185311464166300 0.065685553153694 0.195305260245256 1 1 1 + 6 0.174879980275613 0.139429987764079 0.113943444233598 1 1 1 + Force (eV/Angstrom) + 1 0.149550660880045 -0.281389692480118 -0.527970855026050 + 1 -0.164450021933422 0.093357577395286 -0.033063960247232 + 1 0.102046731487611 0.611964690992263 -0.378081199402724 + 1 -0.250507742320713 -0.508229529150219 0.031611080152071 + 6 0.166302232685462 0.077372670334533 0.909791259279072 + Velocity (bohr/fs) + 1 0.049680127880364 0.057571815454048 0.057413607951569 + 1 0.046549278746514 0.045484577771363 0.048592982041806 + 1 0.033524190019711 -0.013752032262551 0.046141067835672 + 1 0.021745911092084 -0.003694762571642 0.020854003207285 + 6 0.006714005715203 0.012324200212140 0.005161156289162 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8750000000E+03, Etot,Ep,Ek (eV) = -0.2193435482E+03 -0.2196878428E+03 0.3442946488E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8750000000E+03 0.53272E+03 0.30000E+03 0.43820E+03 0.10000E+03 0.38199E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.203350126740044 0.091352839419155 0.021253161828110 1 1 1 + 1 0.071713299979157 0.172576769860474 0.110116146020364 1 1 1 + 1 0.237897848632000 0.230840603520347 0.122688000435385 1 1 1 + 1 0.186582100696658 0.065733272310562 0.196393677574361 1 1 1 + 6 0.175228590560793 0.140079048648653 0.114180018728252 1 1 1 + Force (eV/Angstrom) + 1 0.083882949624794 0.169222887481706 0.314208909827068 + 1 0.331205003636349 0.019807625149403 0.092232809745712 + 1 0.049370737060410 0.437659796252771 -0.379452669707720 + 1 -0.154891486477327 -0.668839768766482 0.273911688123863 + 6 -0.305158419090914 0.038040095243263 -0.299821752607885 + Velocity (bohr/fs) + 1 0.047568910174777 0.058586273244336 0.059346911397071 + 1 0.045041115165851 0.044461090284912 0.048057847780676 + 1 0.032154741807680 -0.023245034563708 0.052992347364739 + 1 0.025412418360762 0.006950874691520 0.018090797529880 + 6 0.006819399802996 0.012236600059330 0.004698179583540 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8760000000E+03, Etot,Ep,Ek (eV) = -0.2193410488E+03 -0.2196609685E+03 0.3199196851E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8760000000E+03 0.49500E+03 0.30000E+03 0.43877E+03 0.10000E+03 0.38248E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.205827218858797 0.094372101770910 0.024243285415443 1 1 1 + 1 0.073938259137525 0.174920069547224 0.112615115377665 1 1 1 + 1 0.239575775560176 0.229401066217187 0.125673839932840 1 1 1 + 1 0.188000998699205 0.066421202049889 0.197219907800387 1 1 1 + 6 0.175601714468852 0.140725053741575 0.114440678147047 1 1 1 + Force (eV/Angstrom) + 1 -0.040950094731533 0.619702876921569 1.190946812050631 + 1 0.734488274821557 -0.051334036002383 0.198042145236416 + 1 -0.041136761084667 0.187340347338553 -0.368389333281422 + 1 -0.057574508592829 -0.683036806602794 0.392924590460954 + 6 -0.588655425014200 -0.075249746328811 -1.414400826312442 + Velocity (bohr/fs) + 1 0.047180617318379 0.051451079479394 0.045733998488677 + 1 0.035402783679053 0.044746221104945 0.045432546209401 + 1 0.032080272172268 -0.028897654022795 0.059755971824293 + 1 0.027334000988291 0.019177502020446 0.012059804156511 + 6 0.007497818944375 0.012264842785382 0.005999302202969 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8770000000E+03, Etot,Ep,Ek (eV) = -0.2193384692E+03 -0.2196321505E+03 0.2936812435E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8770000000E+03 0.45440E+03 0.30000E+03 0.43892E+03 0.10000E+03 0.38294E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.208343508234090 0.096798187164128 0.026093439778715 1 1 1 + 1 0.075460169242604 0.177312505954941 0.114924519635709 1 1 1 + 1 0.241293078421131 0.227782207530209 0.129012300133556 1 1 1 + 1 0.189475006776545 0.067762931715921 0.197670032279315 1 1 1 + 6 0.176022125543812 0.141377103707547 0.114814957529399 1 1 1 + Force (eV/Angstrom) + 1 -0.096814317088511 0.857649761415115 1.695451390846298 + 1 0.880686465283854 -0.063947999255277 0.282618473781756 + 1 -0.132385281153580 -0.076293209194926 -0.333926370874741 + 1 0.032488958246844 -0.534298048289298 0.369921749923752 + 6 -0.677487230419385 -0.182924969288807 -2.016858091659825 + Velocity (bohr/fs) + 1 0.048426584704161 0.038089622914904 0.019628867448840 + 1 0.020794837969979 0.045788853626653 0.041085360698904 + 1 0.033649638327770 -0.029901985334368 0.066107847830151 + 1 0.027560879448211 0.030187308593367 0.005160477632882 + 6 0.008458841666084 0.012460801563656 0.008603683131205 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8780000000E+03, Etot,Ep,Ek (eV) = -0.2193400181E+03 -0.2196367595E+03 0.2967413799E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8780000000E+03 0.45914E+03 0.30000E+03 0.43913E+03 0.10000E+03 0.38339E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.210952467862002 0.098403333852826 0.026320715280481 1 1 1 + 1 0.076139090008183 0.179766153115610 0.116963402692468 1 1 1 + 1 0.243137099910245 0.226236376378639 0.132670393236471 1 1 1 + 1 0.190917916561208 0.069616089201703 0.197766069232286 1 1 1 + 6 0.176496959716524 0.142043848184409 0.115351252755219 1 1 1 + Force (eV/Angstrom) + 1 0.045022050068602 0.743534490682174 1.524114413667553 + 1 0.714537708676071 0.012560121704412 0.350025608438449 + 1 -0.179835000691263 -0.287227039597609 -0.260502090299865 + 1 0.108493141237273 -0.233200315091979 0.209401325773892 + 6 -0.680998406951728 -0.232319463511474 -1.827105155372764 + Velocity (bohr/fs) + 1 0.048895003758763 0.023608209824370 -0.009489494367580 + 1 0.006367328952912 0.046253615306444 0.035363608013720 + 1 0.036473417584102 -0.026614239478360 0.071483971213681 + 1 0.026285810686870 0.037128708892473 -0.000079029788621 + 6 0.009489954202279 0.012775978793703 0.011521313309730 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8790000000E+03, Etot,Ep,Ek (eV) = -0.2193429248E+03 -0.2196532567E+03 0.3103318861E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8790000000E+03 0.48017E+03 0.30000E+03 0.43954E+03 0.10000E+03 0.38387E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.213518332575042 0.099296772488882 0.025089114946694 1 1 1 + 1 0.076134058317548 0.182207777781195 0.118667242725295 1 1 1 + 1 0.245153258697282 0.224965477727956 0.136577837832450 1 1 1 + 1 0.192256977172440 0.071692465037421 0.197661668126694 1 1 1 + 6 0.177026499042641 0.142729255071874 0.116034320817499 1 1 1 + Force (eV/Angstrom) + 1 0.356065696763449 0.368649646002443 0.808958442601269 + 1 0.323766819555872 0.158761017656797 0.399359627241865 + 1 -0.145604751436684 -0.393141093799983 -0.135672898699657 + 1 0.168408293027119 0.170868905475027 -0.045936982336502 + 6 -0.695835890123982 -0.299752882714446 -1.033024026139164 + Velocity (bohr/fs) + 1 0.045267490348099 0.013549406226363 -0.030590246362665 + 1 -0.003023293498816 0.044704154532657 0.028586026265948 + 1 0.039416756228904 -0.020460861451777 0.075067052713718 + 1 0.023781461765319 0.037692445945218 -0.001557432214693 + 6 0.010534993667492 0.013179830296629 0.013692197545135 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8800000000E+03, Etot,Ep,Ek (eV) = -0.2193428210E+03 -0.2196397533E+03 0.2969322702E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8800000000E+03 0.45943E+03 0.30000E+03 0.43974E+03 0.10000E+03 0.38433E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.215743372717289 0.099837341251446 0.023083183031700 1 1 1 + 1 0.075819118404035 0.184497437075800 0.119988817421179 1 1 1 + 1 0.247308789733219 0.224070892060448 0.140615147950123 1 1 1 + 1 0.193434838081734 0.073605285883428 0.197601237705250 1 1 1 + 6 0.177611935429201 0.143438741351104 0.116800372536194 1 1 1 + Force (eV/Angstrom) + 1 0.681793041608856 -0.049970044395146 -0.040975898212259 + 1 -0.125704489997476 0.320469954946502 0.425048193983375 + 1 -0.023768158351974 -0.385252646303535 0.036838940780680 + 1 0.218593504552171 0.582105333373650 -0.306266024389624 + 6 -0.744990254511502 -0.460141219039542 -0.121598563991082 + Velocity (bohr/fs) + 1 0.035880899704141 0.010667207660921 -0.037536025686343 + 1 -0.004814606652347 0.040369899014620 0.021129926070988 + 1 0.040948596846111 -0.013420921305751 0.075960925714356 + 1 0.020281344342740 0.030882404574267 0.001627958364466 + 6 0.011628603978371 0.013756602190968 0.014568574736403 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8810000000E+03, Etot,Ep,Ek (eV) = -0.2193403137E+03 -0.2195965275E+03 0.2562138618E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8810000000E+03 0.39643E+03 0.30000E+03 0.43930E+03 0.10000E+03 0.38473E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.217315803459395 0.100425741128011 0.021116473072227 1 1 1 + 1 0.075624502293796 0.186480343892312 0.120903537793276 1 1 1 + 1 0.249487071549257 0.223545068587716 0.144617195990337 1 1 1 + 1 0.194403462218026 0.074960917979699 0.197833963819973 1 1 1 + 6 0.178257217486093 0.144185191147016 0.117576192365988 1 1 1 + Force (eV/Angstrom) + 1 0.899326443964170 -0.368127588122341 -0.723930392795600 + 1 -0.491882265027877 0.444465326216729 0.421152030069567 + 1 0.152580122100284 -0.297454983797887 0.232601289908807 + 1 0.274863831141019 0.868901804537728 -0.444796861336397 + 6 -0.830852956843237 -0.640407797918237 0.508271175387655 + Velocity (bohr/fs) + 1 0.021580956155431 0.014448561693557 -0.030618068579830 + 1 0.000770964718998 0.033451679715661 0.013476731264855 + 1 0.039783597093210 -0.007246384428681 0.073524057328527 + 1 0.015818422907329 0.017759221696416 0.008420713096422 + 6 0.012824694423207 0.014591936666994 0.014275083980192 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8820000000E+03, Etot,Ep,Ek (eV) = -0.2193384095E+03 -0.2195598800E+03 0.2214705257E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8820000000E+03 0.34267E+03 0.30000E+03 0.43834E+03 0.10000E+03 0.38507E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.218027402753674 0.101366511166484 0.019842706206265 1 1 1 + 1 0.075900713795940 0.188037810388632 0.121415133233116 1 1 1 + 1 0.251519304321260 0.223303967760565 0.148396599064973 1 1 1 + 1 0.195108987863994 0.075484840963624 0.198492447598894 1 1 1 + 6 0.178969242633715 0.144983085419846 0.118311182360738 1 1 1 + Force (eV/Angstrom) + 1 0.968809416182951 -0.540033413125419 -1.123274354061679 + 1 -0.691084550401135 0.496991574741843 0.387205927792837 + 1 0.331875113319354 -0.179973419565170 0.418396405108970 + 1 0.349772917426083 0.928300127410583 -0.365931470821768 + 6 -0.957387789641575 -0.697160454754804 0.681240721693386 + Velocity (bohr/fs) + 1 0.004685182252712 0.022662141482738 -0.013911599622871 + 1 0.011469940245508 0.024936965514683 0.006165789068482 + 1 0.035402092354580 -0.002928431687641 0.067636311099328 + 1 0.010169090061543 0.001504987650859 0.015753093406061 + 6 0.014181998027095 0.015607172570420 0.013372225241541 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8830000000E+03, Etot,Ep,Ek (eV) = -0.2193387047E+03 -0.2195588425E+03 0.2201377880E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8830000000E+03 0.34061E+03 0.30000E+03 0.43736E+03 0.10000E+03 0.38541E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.217811661794590 0.102824198891540 0.019644132775349 1 1 1 + 1 0.076838428490929 0.189119558663039 0.121556096805444 1 1 1 + 1 0.253233867646073 0.223235136725295 0.151775514879847 1 1 1 + 1 0.195479712360790 0.075120199013134 0.199501199425582 1 1 1 + 6 0.179758175517635 0.145836983156468 0.118991447736742 1 1 1 + Force (eV/Angstrom) + 1 0.891158284963407 -0.565355143316053 -1.215460865298184 + 1 -0.688869941010762 0.463086492688925 0.326068076139613 + 1 0.461401136281862 -0.080497350337096 0.558937976895040 + 1 0.434208946169234 0.757294395077711 -0.086226782453014 + 6 -1.099685823895740 -0.571465379102233 0.413831873936716 + Velocity (bohr/fs) + 1 -0.012136717275759 0.032659484568276 0.007240363854517 + 1 0.023950509555440 0.016253837963675 -0.000285195872292 + 1 0.028227551979019 -0.000572684800908 0.058797114176899 + 1 0.003078609870185 -0.013739847883416 0.019842498132212 + 6 0.015743350118309 0.016570080064651 0.012541047457738 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8840000000E+03, Etot,Ep,Ek (eV) = -0.2193404320E+03 -0.2195911090E+03 0.2506769603E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8840000000E+03 0.38786E+03 0.30000E+03 0.43686E+03 0.10000E+03 0.38580E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.216742907914738 0.104823042155636 0.020608993316019 1 1 1 + 1 0.078435526564074 0.189758042515892 0.121384949401877 1 1 1 + 1 0.254506779765320 0.223243357411458 0.154619417640089 1 1 1 + 1 0.195434813900763 0.074030678088028 0.200592487161759 1 1 1 + 6 0.180635447054157 0.146736787169685 0.119638469663251 1 1 1 + Force (eV/Angstrom) + 1 0.676821822783978 -0.448804011440223 -0.992269775785257 + 1 -0.491905492133165 0.344699451027451 0.241971478280347 + 1 0.511709277087550 -0.026764611436555 0.636992486794125 + 1 0.500951038188908 0.443076072059312 0.284547368683464 + 6 -1.201844870046569 -0.312535580479489 -0.170988465758472 + Velocity (bohr/fs) + 1 -0.026317825807328 0.041831731697446 0.027207497158683 + 1 0.034629665806268 0.008948069171382 -0.005422652994134 + 1 0.019426557427490 0.000397412659962 0.047980892964660 + 1 -0.005379153826584 -0.024596225326248 0.018048849256514 + 6 0.017490249081153 0.017241051068214 0.012356725389387 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8850000000E+03, Etot,Ep,Ek (eV) = -0.2193423853E+03 -0.2196302117E+03 0.2878263861E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8850000000E+03 0.44535E+03 0.30000E+03 0.43695E+03 0.10000E+03 0.38625E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.215026303064265 0.107251478710970 0.022523650266498 1 1 1 + 1 0.080503474482488 0.190066581520037 0.120982187928271 1 1 1 + 1 0.255289885940553 0.223277197069872 0.156853593900746 1 1 1 + 1 0.194910407237247 0.072517046630903 0.201411407366655 1 1 1 + 6 0.181609263762172 0.147661697419128 0.120299227231656 1 1 1 + Force (eV/Angstrom) + 1 0.341806278137945 -0.198484971348339 -0.451351651408020 + 1 -0.138950261987102 0.157453361308986 0.141321255888873 + 1 0.463920350977738 -0.038039329122735 0.640720860683925 + 1 0.522924076074971 0.102958713693753 0.614251362799386 + 6 -1.196715785193192 -0.027560412885131 -0.941945210522620 + Velocity (bohr/fs) + 1 -0.035530490930504 0.047685935632087 0.040263882272481 + 1 0.040335244514021 0.004406504201272 -0.008889224946009 + 1 0.010602778621977 0.000983511749998 0.036425011889836 + 1 -0.014639273930408 -0.029534667160119 0.009919943605086 + 6 0.019310795351504 0.017499189419200 0.013201460021833 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8860000000E+03, Etot,Ep,Ek (eV) = -0.2193426612E+03 -0.2196470902E+03 0.3044290393E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8860000000E+03 0.47103E+03 0.30000E+03 0.43729E+03 0.10000E+03 0.38672E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.212982522697871 0.109869904236832 0.024870339098358 1 1 1 + 1 0.082704425000798 0.190224406836299 0.120444154349488 1 1 1 + 1 0.255628929528626 0.223347447812363 0.158474474878186 1 1 1 + 1 0.193885459871817 0.070904863530857 0.201642368779148 1 1 1 + 6 0.182679213618142 0.148588821618852 0.121035652021476 1 1 1 + Force (eV/Angstrom) + 1 -0.069038694888155 0.147297970905126 0.339291673793058 + 1 0.277577061029622 -0.060300308600420 0.033000674448001 + 1 0.317063570702756 -0.117404813552834 0.567812053972088 + 1 0.488714099679066 -0.179103308308338 0.819862056058591 + 6 -1.031551939458630 0.204465717791497 -1.761268652026729 + Velocity (bohr/fs) + 1 -0.037997452521947 0.048148880541339 0.041277373895718 + 1 0.039081477535159 0.003527833625143 -0.010465825440700 + 1 0.003539412384078 0.002389377964108 0.025494811728476 + 1 -0.023788720848874 -0.028846001050781 -0.003050449283775 + 6 0.021002086537573 0.017364915436030 0.015253242996207 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8870000000E+03, Etot,Ep,Ek (eV) = -0.2193406289E+03 -0.2196390815E+03 0.2984525951E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8870000000E+03 0.46179E+03 0.30000E+03 0.43754E+03 0.10000E+03 0.38718E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.211004825876639 0.112347336771320 0.026892259382882 1 1 1 + 1 0.084639679936672 0.190439951351530 0.119874532665457 1 1 1 + 1 0.255664481215117 0.223530077943129 0.159551848572152 1 1 1 + 1 0.192392717448404 0.069464117355896 0.201088561717999 1 1 1 + 6 0.183832028876613 0.149499520921920 0.121913560948137 1 1 1 + Force (eV/Angstrom) + 1 -0.440085649009219 0.468619343350348 1.124572675049509 + 1 0.613419654181424 -0.247271963086690 -0.066778447594244 + 1 0.086750041666164 -0.263098129407716 0.435333701632892 + 1 0.402854729355334 -0.340140422468388 0.853888036092198 + 6 -0.666763505116694 0.379163635361845 -2.337917928291902 + Velocity (bohr/fs) + 1 -0.033392835702385 0.042578407907935 0.028037907971464 + 1 0.031023134793916 0.006309575398871 -0.010160332874452 + 1 -0.000112754269844 0.005830718516863 0.016422171863387 + 1 -0.031852237895697 -0.024149862583144 -0.018188161550809 + 6 0.022291135385158 0.016921931332280 0.018364591806157 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8880000000E+03, Etot,Ep,Ek (eV) = -0.2193392317E+03 -0.2196375269E+03 0.2982951905E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8880000000E+03 0.46154E+03 0.30000E+03 0.43778E+03 0.10000E+03 0.38764E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.209448377167201 0.114376208863130 0.027837743485030 1 1 1 + 1 0.085987772188095 0.190892183538316 0.119368831027492 1 1 1 + 1 0.255616996130624 0.223964544484554 0.160212522698148 1 1 1 + 1 0.190514364191169 0.068348952146894 0.199717416659813 1 1 1 + 6 0.185038405787299 0.150379761703165 0.122979276714891 1 1 1 + Force (eV/Angstrom) + 1 -0.648456606171412 0.600283595189769 1.486047809684224 + 1 0.729540393960887 -0.345728027310180 -0.153183604864620 + 1 -0.181194419518698 -0.425883900461562 0.256899559023045 + 1 0.276422777820076 -0.372645016278517 0.726870073756628 + 6 -0.175674333199371 0.537598229218741 -2.312283973293198 + Velocity (bohr/fs) + 1 -0.023547853750355 0.032911047648546 0.004426962752311 + 1 0.018877150222960 0.011672779422625 -0.008170954486720 + 1 0.000741418538794 0.012062002251651 0.010161483382698 + 1 -0.037995752092536 -0.017703296318274 -0.032484836749149 + 6 0.022930559308501 0.016226094272785 0.021894170142988 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8890000000E+03, Etot,Ep,Ek (eV) = -0.2193412101E+03 -0.2196632142E+03 0.3220041467E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8890000000E+03 0.49823E+03 0.30000E+03 0.43838E+03 0.10000E+03 0.38814E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.208512628363664 0.115830492050297 0.027360788943083 1 1 1 + 1 0.086637551476749 0.191675345122656 0.119009756084698 1 1 1 + 1 0.255742949573976 0.224806665284454 0.160627293658697 1 1 1 + 1 0.188371420226476 0.067590481162822 0.197650514658002 1 1 1 + 6 0.186258894759408 0.151216816783388 0.124230740125377 1 1 1 + Force (eV/Angstrom) + 1 -0.657167550551929 0.465545317619609 1.184058851008725 + 1 0.574576889180130 -0.334385821866108 -0.221357993695003 + 1 -0.406480057794592 -0.536746483181022 0.084360716631991 + 1 0.127643145781468 -0.262846113858016 0.449465729107835 + 6 0.366319006824538 0.664671564035039 -1.492964961830240 + Velocity (bohr/fs) + 1 -0.011739542039991 0.023271489459031 -0.019721986688475 + 1 0.007082466962159 0.017823857654636 -0.004783529459759 + 1 0.006056457615396 0.020768213433011 0.007075060932142 + 1 -0.041650200696947 -0.011955794393481 -0.043123840144387 + 6 0.022785856922604 0.015313552084919 0.024782415533598 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8900000000E+03, Etot,Ep,Ek (eV) = -0.2193435352E+03 -0.2196887116E+03 0.3451764081E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8900000000E+03 0.53408E+03 0.30000E+03 0.43934E+03 0.10000E+03 0.38867E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.208205917544948 0.116839157239143 0.025750458304095 1 1 1 + 1 0.086737348210435 0.192778579393728 0.118862564072157 1 1 1 + 1 0.256257984000116 0.226162557535570 0.160961314900026 1 1 1 + 1 0.186106296785437 0.067083605361197 0.195153385971616 1 1 1 + 6 0.187449957029105 0.152000478258715 0.125602134620038 1 1 1 + Force (eV/Angstrom) + 1 -0.543273657169482 0.159086253825600 0.416631489908903 + 1 0.226565986776406 -0.242730098248480 -0.271615603447885 + 1 -0.504800449397917 -0.508210561013406 -0.038561547926843 + 1 -0.023145131078722 -0.040098229985541 0.076677521958873 + 6 0.851479241041972 0.630443536261854 -0.185115700212877 + Velocity (bohr/fs) + 1 -0.000882524805939 0.017622203436115 -0.034198932752923 + 1 -0.000163220669397 0.023043403143768 -0.000324983047251 + 1 0.014298250806105 0.030219002496806 0.006660844591734 + 1 -0.042595300497966 -0.009215908474111 -0.047882379177927 + 6 0.021861528386926 0.014330538809699 0.026056105854482 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8910000000E+03, Etot,Ep,Ek (eV) = -0.2193432445E+03 -0.2196787236E+03 0.3354791328E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8910000000E+03 0.51908E+03 0.30000E+03 0.44013E+03 0.10000E+03 0.38919E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.208419225960633 0.117695545742333 0.023741329774667 1 1 1 + 1 0.086620276945038 0.194114153882648 0.118975361360206 1 1 1 + 1 0.257256211269783 0.228004906774552 0.161332247091049 1 1 1 + 1 0.183863327765444 0.066615111414798 0.192582861887278 1 1 1 + 6 0.188572619281963 0.152733495694331 0.126988399608777 1 1 1 + Force (eV/Angstrom) + 1 -0.408483089338621 -0.153258110863574 -0.404544655551036 + 1 -0.170165722987111 -0.124709259554092 -0.303834642584593 + 1 -0.433613457801673 -0.296337074675719 -0.089952243607309 + 1 -0.159142581792451 0.212250199810037 -0.297829986373852 + 6 1.176705156918376 0.364670576174077 1.090334369588708 + Velocity (bohr/fs) + 1 0.007725343145443 0.017569492609317 -0.034308248367952 + 1 -0.000673315317954 0.026366594162596 0.004879497770575 + 1 0.022785443596228 0.037495483419077 0.007823147618759 + 1 -0.040946655960051 -0.010772883435682 -0.045882234479409 + 6 0.020322103676851 0.013575231128815 0.025369030266552 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8920000000E+03, Etot,Ep,Ek (eV) = -0.2193411209E+03 -0.2196355351E+03 0.2944142500E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8920000000E+03 0.45554E+03 0.30000E+03 0.44029E+03 0.10000E+03 0.38965E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.209023532652382 0.118698632257521 0.022119429669229 1 1 1 + 1 0.086666087586064 0.195569099544494 0.119378987876098 1 1 1 + 1 0.258669491497342 0.230130908601256 0.161789281187137 1 1 1 + 1 0.181772689347997 0.065943452479724 0.190297419399392 1 1 1 + 6 0.189600755856838 0.153437218847305 0.128287077154809 1 1 1 + Force (eV/Angstrom) + 1 -0.301371074154872 -0.374475173747571 -1.009203653726413 + 1 -0.488337396131043 -0.027216541346939 -0.317590720719257 + 1 -0.232041799055303 0.053836604400560 -0.089357505733993 + 1 -0.277627300205633 0.363034074219966 -0.564389568023529 + 6 1.302180026651025 -0.010585991613978 1.974455798291204 + Velocity (bohr/fs) + 1 0.014145398402744 0.022342412206838 -0.021522041380296 + 1 0.005282311385759 0.027740639828531 0.010499786240906 + 1 0.028805755585810 0.039688703518578 0.009444858891506 + 1 -0.036996426573000 -0.015975863171340 -0.038084157821079 + 6 0.018440589792381 0.013306475211218 0.023042805037537 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8930000000E+03, Etot,Ep,Ek (eV) = -0.2193394414E+03 -0.2195896088E+03 0.2501673162E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8930000000E+03 0.38708E+03 0.30000E+03 0.43976E+03 0.10000E+03 0.39004E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.209916310454749 0.120060164816584 0.021463535009557 1 1 1 + 1 0.087179332706039 0.197050096763981 0.120086610879325 1 1 1 + 1 0.260304881148211 0.232205378259166 0.162331847907725 1 1 1 + 1 0.179947794601712 0.064924298872587 0.188552208205983 1 1 1 + 6 0.190524287255852 0.154141792381555 0.129427145067932 1 1 1 + Force (eV/Angstrom) + 1 -0.232615745671705 -0.479765492408677 -1.310568798234167 + 1 -0.654834427015856 0.023572313953962 -0.312830471666137 + 1 0.008820535355059 0.433918269085574 -0.076939199040090 + 1 -0.390014236943651 0.302978813514376 -0.654974109629734 + 6 1.268149401385892 -0.274180790105020 2.351314191314811 + Velocity (bohr/fs) + 1 0.018974876155026 0.030068326291453 -0.000541580756305 + 1 0.015621373478560 0.027773598910039 0.016201434690172 + 1 0.030824610896184 0.035277356229456 0.010948877728984 + 1 -0.030958150288935 -0.021999409642189 -0.027056002191544 + 6 0.016489668249679 0.013522617797084 0.019759475760968 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8940000000E+03, Etot,Ep,Ek (eV) = -0.2193391862E+03 -0.2195667596E+03 0.2275734494E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8940000000E+03 0.35212E+03 0.30000E+03 0.43888E+03 0.10000E+03 0.39039E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.211031747059688 0.121880926864806 0.022062111230434 1 1 1 + 1 0.088319382554908 0.198508530664790 0.121093673879737 1 1 1 + 1 0.261931827820148 0.233864503195119 0.162948060502455 1 1 1 + 1 0.178496219824516 0.063615135233555 0.187433935445072 1 1 1 + 6 0.191345947186686 0.154868391080668 0.130378330008307 1 1 1 + Force (eV/Angstrom) + 1 -0.201549084080537 -0.473419245458438 -1.301779868335860 + 1 -0.643688330725206 0.018309175655272 -0.290343780426681 + 1 0.201894116298689 0.737378616646500 -0.086837019818171 + 1 -0.502672671034584 0.034002299326258 -0.587322638453845 + 6 1.142371235826390 -0.309789464369724 2.264377890952909 + Velocity (bohr/fs) + 1 0.022901544957063 0.038689109266657 0.023084994466099 + 1 0.027365458793961 0.027394814800038 0.021656656660216 + 1 0.028918867749617 0.024683925753404 0.012430100815325 + 1 -0.022884521124763 -0.025047130535248 -0.015820435537388 + 6 0.014660044159876 0.013965860650441 0.016256090934279 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8950000000E+03, Etot,Ep,Ek (eV) = -0.2193401760E+03 -0.2195709805E+03 0.2308044582E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8950000000E+03 0.35712E+03 0.30000E+03 0.43806E+03 0.10000E+03 0.39074E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.212340105590832 0.124154843801592 0.023906745605538 1 1 1 + 1 0.090075568136698 0.199949439100522 0.122378652712103 1 1 1 + 1 0.263365522302507 0.234817812454880 0.163647393123285 1 1 1 + 1 0.177525801190447 0.062273424738201 0.186877845416132 1 1 1 + 6 0.192075839511216 0.155619875418277 0.131147615639332 1 1 1 + Force (eV/Angstrom) + 1 -0.209469509863658 -0.365316762141630 -0.989822347781362 + 1 -0.461869750297134 -0.042417293099814 -0.252784079625058 + 1 0.293901776226820 0.897759590613616 -0.136461964774778 + 1 -0.603859838861413 -0.333201125981369 -0.438936850767774 + 6 0.977947503990653 -0.150934658640607 1.821095400779262 + Velocity (bohr/fs) + 1 0.026618874826502 0.046274796288031 0.043810678151351 + 1 0.037364335091858 0.027612853172007 0.026568807708470 + 1 0.024434795964095 0.009895426673156 0.014449659048147 + 1 -0.012876831907910 -0.022341119781444 -0.006538750695664 + 6 0.013050687996505 0.014315557699784 0.013155150731815 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8960000000E+03, Etot,Ep,Ek (eV) = -0.2193414770E+03 -0.2195871032E+03 0.2456262112E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8960000000E+03 0.38005E+03 0.30000E+03 0.43748E+03 0.10000E+03 0.39112E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.213848967446060 0.126778440389610 0.026698833722773 1 1 1 + 1 0.092273853479397 0.201430949188831 0.123905595390536 1 1 1 + 1 0.264517895254462 0.234911790052177 0.164477346556501 1 1 1 + 1 0.177133394626257 0.061250652943718 0.186741903874192 1 1 1 + 6 0.192727172520949 0.156383484459219 0.131770611202348 1 1 1 + Force (eV/Angstrom) + 1 -0.258688445126583 -0.167736297104822 -0.387353437107911 + 1 -0.149393059171292 -0.145750289320028 -0.202989679444552 + 1 0.271305647955432 0.899619410904600 -0.227130017712191 + 1 -0.670701195326469 -0.664873796857748 -0.285022998279338 + 6 0.801068508169403 0.083400260357240 1.107368869795304 + Velocity (bohr/fs) + 1 0.030852983879819 0.051095828933093 0.056266116314160 + 1 0.042892711504003 0.029314676361749 0.030690911752566 + 1 0.019322953163556 -0.006360408823067 0.017738053677249 + 1 -0.001349460950448 -0.013314341486564 0.000008879048558 + 6 0.011700386114933 0.014366817398657 0.010932399060306 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8970000000E+03, Etot,Ep,Ek (eV) = -0.2193417463E+03 -0.2195961183E+03 0.2543719660E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8970000000E+03 0.39358E+03 0.30000E+03 0.43704E+03 0.10000E+03 0.39152E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.215605444780906 0.129562593447929 0.029861694902810 1 1 1 + 1 0.094615137223050 0.203051970834283 0.125626838926931 1 1 1 + 1 0.265410575593906 0.234144655774938 0.165524707876813 1 1 1 + 1 0.177382980394114 0.060864295520248 0.186878785134161 1 1 1 + 6 0.193314155048829 0.157140393889722 0.132304650927465 1 1 1 + Force (eV/Angstrom) + 1 -0.343650328395880 0.083292542575520 0.420394698801706 + 1 0.216109253852370 -0.265801165821680 -0.145912144329952 + 1 0.136308602418509 0.747939473347832 -0.354647464532102 + 1 -0.683537243196770 -0.859871785829660 -0.174073136155457 + 6 0.668129831964429 0.296282676155884 0.261535934710629 + Velocity (bohr/fs) + 1 0.036300649623720 0.051859554213711 0.055967284896731 + 1 0.042289317626166 0.033036825528599 0.033846445809000 + 1 0.015636412820981 -0.021261242854246 0.022999759215581 + 1 0.010898527515368 0.000475745826586 0.004161031283573 + 6 0.010585240849504 0.014078631918554 0.009893378208002 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8980000000E+03, Etot,Ep,Ek (eV) = -0.2193400509E+03 -0.2195962855E+03 0.2562346258E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8980000000E+03 0.39646E+03 0.30000E+03 0.43664E+03 0.10000E+03 0.39191E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.217690862748738 0.132267019238691 0.032622156064858 1 1 1 + 1 0.096749562107908 0.204927416225354 0.127487748947396 1 1 1 + 1 0.266172781918760 0.232661597014380 0.166911536242057 1 1 1 + 1 0.178286845104456 0.061301003713618 0.187182288459822 1 1 1 + 6 0.193847466166351 0.157873502692961 0.132817681259191 1 1 1 + Force (eV/Angstrom) + 1 -0.422783452817371 0.308424794738389 1.184715407138403 + 1 0.514035219864631 -0.354190954653380 -0.087151324510124 + 1 -0.076561780115597 0.486661909895859 -0.499337102198294 + 1 -0.634007032466821 -0.872313645488316 -0.123831191417909 + 6 0.611786862085474 0.431696778263485 -0.466630069361861 + Velocity (bohr/fs) + 1 0.043232421640432 0.048316788558268 0.041450365641834 + 1 0.035685752967185 0.038644151479822 0.035954315883393 + 1 0.015096051264538 -0.032427211173930 0.030723357088571 + 1 0.022814647035006 0.016141958348639 0.006855334342948 + 6 0.009613763410056 0.013526083756914 0.010049047968154 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.8990000000E+03, Etot,Ep,Ek (eV) = -0.2193390995E+03 -0.2196106288E+03 0.2715292495E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.8990000000E+03 0.42013E+03 0.30000E+03 0.43647E+03 0.10000E+03 0.39233E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.220180967239744 0.134676222127488 0.034248612677129 1 1 1 + 1 0.098391954666217 0.207141891692043 0.129432079845076 1 1 1 + 1 0.267008272853966 0.230712707543172 0.168776327958123 1 1 1 + 1 0.179797578650195 0.062572686818984 0.187604322475324 1 1 1 + 6 0.194331631949904 0.158571932944476 0.133368196362200 1 1 1 + Force (eV/Angstrom) + 1 -0.412151969075161 0.409110229732456 1.535954759191131 + 1 0.632437554275914 -0.360585873645091 -0.030379702753849 + 1 -0.305371248607924 0.185185789477546 -0.624709052261812 + 1 -0.520675751476213 -0.682363477855383 -0.142263988949344 + 6 0.600466587261270 0.445612084024774 -0.730441766806655 + Velocity (bohr/fs) + 1 0.050783735446141 0.041827266142170 0.016844110296702 + 1 0.025316836449531 0.045108728248282 0.037017288713993 + 1 0.018550325783301 -0.038503528784353 0.040889443017933 + 1 0.033257816433471 0.030202752174242 0.009261949461258 + 6 0.008693643465994 0.012860192163264 0.010957644822654 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9000000000E+03, Etot,Ep,Ek (eV) = -0.2193392892E+03 -0.2196518565E+03 0.3125672766E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9000000000E+03 0.48363E+03 0.30000E+03 0.43694E+03 0.10000E+03 0.39282E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.223065581842896 0.136693826444104 0.034404859925464 1 1 1 + 1 0.099428980686978 0.209701518423614 0.131405490065044 1 1 1 + 1 0.268136063849765 0.228586559021769 0.171239088522473 1 1 1 + 1 0.181806700811104 0.064497525343642 0.188162530976077 1 1 1 + 6 0.194767561766330 0.159234566816489 0.133977388443744 1 1 1 + Force (eV/Angstrom) + 1 -0.245912168250645 0.348540932741266 1.260566208311990 + 1 0.523989966053155 -0.256819897604463 0.020540129778669 + 1 -0.453627783497457 -0.059124438989838 -0.675451097085305 + 1 -0.353926422713578 -0.313906635140674 -0.221025357106564 + 6 0.525104338120272 0.276015354290278 -0.378028895324384 + Velocity (bohr/fs) + 1 0.056882919858468 0.035065870413237 -0.008470121605981 + 1 0.014896522002555 0.050824477919281 0.037202766414008 + 1 0.025480942283657 -0.039746736091536 0.052785237666172 + 1 0.041274931898835 0.039315172772997 0.012580234289179 + 6 0.007859701381765 0.012344481149908 0.011829672646002 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9010000000E+03, Etot,Ep,Ek (eV) = -0.2193415879E+03 -0.2196937372E+03 0.3521493716E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9010000000E+03 0.54487E+03 0.30000E+03 0.43802E+03 0.10000E+03 0.39336E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.226193389370304 0.138382621444268 0.033353336085860 1 1 1 + 1 0.099966490199544 0.212513947426459 0.133364345218622 1 1 1 + 1 0.269701562538725 0.226511549158742 0.174355632464653 1 1 1 + 1 0.184160264577770 0.066728229738288 0.188934030571112 1 1 1 + 6 0.195162388223402 0.159876722358252 0.134618571444757 1 1 1 + Force (eV/Angstrom) + 1 0.044384513461237 0.190219949874794 0.535951793063566 + 1 0.243134405537667 -0.062374038835898 0.063766615369875 + 1 -0.438280793613503 -0.175619303756767 -0.600632242208169 + 1 -0.153835643630687 0.159205989464463 -0.328485153239563 + 6 0.301405383606250 -0.118241751519889 0.333802710860574 + Velocity (bohr/fs) + 1 0.058705574068531 0.030193215134518 -0.024718170054136 + 1 0.007958504155906 0.053711328226191 0.036440280272132 + 1 0.033547532076316 -0.037623669302264 0.064326376638812 + 1 0.045867228022659 0.040714314659682 0.017550111233378 + 6 0.007232367156128 0.012224728437607 0.011863241034195 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9020000000E+03, Etot,Ep,Ek (eV) = -0.2193415608E+03 -0.2197020968E+03 0.3605359530E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9020000000E+03 0.55785E+03 0.30000E+03 0.43922E+03 0.10000E+03 0.39392E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.229278712230170 0.139889338717313 0.031788801469041 1 1 1 + 1 0.100271272493044 0.215386080594037 0.135262163239132 1 1 1 + 1 0.271686581739567 0.224604641346460 0.178047099034920 1 1 1 + 1 0.186661079168343 0.068806542836832 0.190019954757963 1 1 1 + 6 0.195533002541974 0.160528376355651 0.135232939803740 1 1 1 + Force (eV/Angstrom) + 1 0.354210531391249 0.029326184623337 -0.264234910557400 + 1 -0.092890604772683 0.167228057546307 0.098141322605965 + 1 -0.244383829242631 -0.162059451704347 -0.390567801315000 + 1 0.047881854025805 0.584251801228548 -0.394098163422028 + 6 -0.065869404928719 -0.625689821090067 0.952576400789448 + Velocity (bohr/fs) + 1 0.055100605125833 0.028207598387456 -0.027175628909411 + 1 0.006599670817195 0.052763008657622 0.034975954271302 + 1 0.039721679987728 -0.034569638797452 0.073290977225417 + 1 0.046825494127116 0.033990341844999 0.024085291358462 + 6 0.007053591544772 0.012789384514556 0.010886858515430 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9030000000E+03, Etot,Ep,Ek (eV) = -0.2193399821E+03 -0.2196759445E+03 0.3359624419E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9030000000E+03 0.51982E+03 0.30000E+03 0.44003E+03 0.10000E+03 0.39444E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.232024986275648 0.141367985091143 0.030477191384963 1 1 1 + 1 0.100664969278421 0.218098143776059 0.137066040802984 1 1 1 + 1 0.273905524102531 0.222852856152201 0.182112415443738 1 1 1 + 1 0.189116061451856 0.070325612595739 0.191483108030961 1 1 1 + 6 0.195908908203175 0.161230292522972 0.135770786929187 1 1 1 + Force (eV/Angstrom) + 1 0.595245253456596 -0.082400399739786 -0.876628286562317 + 1 -0.371677498987393 0.368196284799147 0.122605557434768 + 1 0.059260881428519 -0.080952736350566 -0.088466383956476 + 1 0.223942849528667 0.787742908151870 -0.332526838046589 + 6 -0.506019438941386 -0.999446366353216 1.175848138210046 + Velocity (bohr/fs) + 1 0.046513547506718 0.028687611623003 -0.016857446466861 + 1 0.010801312577301 0.047920529679906 0.032979477754543 + 1 0.041395966926488 -0.032371790625608 0.077623452961621 + 1 0.044367060117896 0.021581762308608 0.030657025245049 + 6 0.007487664412385 0.014022889124247 0.009271349919584 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9040000000E+03, Etot,Ep,Ek (eV) = -0.2193386392E+03 -0.2196389975E+03 0.3003582942E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9040000000E+03 0.46474E+03 0.30000E+03 0.44027E+03 0.10000E+03 0.39491E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.234201494095764 0.142925504777202 0.030004686168970 1 1 1 + 1 0.101414434185290 0.220457771040005 0.138752560848632 1 1 1 + 1 0.276067742201796 0.221178558572930 0.186262411499081 1 1 1 + 1 0.191356686592106 0.071090658192795 0.193264554579286 1 1 1 + 6 0.196325462815609 0.162012495026112 0.136214177221658 1 1 1 + Force (eV/Angstrom) + 1 0.727143486565153 -0.133021247395741 -1.198692079773500 + 1 -0.521112216214556 0.493855279517920 0.136503115138395 + 1 0.364769421139864 -0.009805543440096 0.230551932762995 + 1 0.366435126752676 0.692462123424617 -0.107329314976589 + 6 -0.934730828216484 -1.047960781205098 0.938273235100543 + Velocity (bohr/fs) + 1 0.034553613735547 0.030635925726597 0.001912143279442 + 1 0.018875871549439 0.040123972355622 0.030636049933568 + 1 0.037560956704301 -0.031550955584723 0.076338404395994 + 1 0.039027570085512 0.008194508160394 0.034635167450731 + 6 0.008581217131033 0.015576904211685 0.007666697657469 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9050000000E+03, Etot,Ep,Ek (eV) = -0.2193384434E+03 -0.2196116036E+03 0.2731602614E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9050000000E+03 0.42265E+03 0.30000E+03 0.44010E+03 0.10000E+03 0.39533E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.235681983262677 0.144610351835602 0.030679563914366 1 1 1 + 1 0.102662705489520 0.222344682130489 0.140308420692942 1 1 1 + 1 0.277880804562307 0.219513646818142 0.190191724224792 1 1 1 + 1 0.193246561587272 0.071192881989965 0.195148736291494 1 1 1 + 6 0.196817105112286 0.162878881067295 0.136582195265473 1 1 1 + Force (eV/Angstrom) + 1 0.736532311509377 -0.126671712967927 -1.209967889243760 + 1 -0.514420573935529 0.521357049363997 0.138244318908470 + 1 0.590168916520395 0.008558306205942 0.501693607150947 + 1 0.479891506566370 0.377138189564828 0.228624270443828 + 6 -1.287455685687536 -0.780779605890842 0.339763584617696 + Velocity (bohr/fs) + 1 0.021315853100086 0.032984637956812 0.023696519412471 + 1 0.028241425877940 0.030942200120550 0.028151182197213 + 1 0.028924313841038 -0.031539675335379 0.069715837297107 + 1 0.031373232010078 -0.001479159285358 0.033538152941865 + 6 0.010267892579942 0.016964947696804 0.006696647072996 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9060000000E+03, Etot,Ep,Ek (eV) = -0.2193390328E+03 -0.2195980014E+03 0.2589685662E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9060000000E+03 0.40069E+03 0.30000E+03 0.43970E+03 0.10000E+03 0.39573E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.236457466833075 0.146416448518991 0.032512617778026 1 1 1 + 1 0.104403377979576 0.223732552470362 0.141731953663069 1 1 1 + 1 0.279128959745585 0.217840543089047 0.193640817963163 1 1 1 + 1 0.194677086473065 0.070934110715842 0.196814079824246 1 1 1 + 6 0.197412169766592 0.163807987766383 0.136922919825444 1 1 1 + Force (eV/Angstrom) + 1 0.615235112309482 -0.068761355800068 -0.901041115934837 + 1 -0.351681422075146 0.444290740659784 0.127100372710644 + 1 0.686497702580910 -0.041420590428340 0.679553688830689 + 1 0.567227687508877 0.010763177045118 0.565160231389340 + 6 -1.510697699003965 -0.341678362723594 -0.473069726346121 + Velocity (bohr/fs) + 1 0.009090212958418 0.034752171578676 0.042788883955644 + 1 0.036074616072221 0.022208698945417 0.025751354641025 + 1 0.017377899575543 -0.031242462624038 0.059032413429567 + 1 0.021902888053991 -0.004987412580320 0.026359015837029 + 6 0.012391736184748 0.017816911420933 0.006797828587255 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9070000000E+03, Etot,Ep,Ek (eV) = -0.2193397073E+03 -0.2195895939E+03 0.2498865842E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9070000000E+03 0.38664E+03 0.30000E+03 0.43917E+03 0.10000E+03 0.39612E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.236644049970223 0.148288363279748 0.035208144366232 1 1 1 + 1 0.106480678431338 0.224695149602598 0.143033826696924 1 1 1 + 1 0.279720002247245 0.216207086972972 0.196439445800348 1 1 1 + 1 0.195564663428478 0.070665036974422 0.197938454386823 1 1 1 + 6 0.198128589990207 0.164764541764991 0.137301646459556 1 1 1 + Force (eV/Angstrom) + 1 0.367665343333396 0.033753094388078 -0.288113084981333 + 1 -0.070915548725818 0.282663630912524 0.104011139308081 + 1 0.639215164381205 -0.152872719162035 0.741912156990181 + 1 0.625299802487408 -0.274837191659033 0.814856219994335 + 6 -1.552564800871024 0.118663711650361 -1.375241833942886 + Velocity (bohr/fs) + 1 0.000200675413695 0.035068792913431 0.053543819366265 + 1 0.039896662970922 0.015633986173343 0.023661138433155 + 1 0.005387901771876 -0.029485237199656 0.046176407582361 + 1 0.011117443979186 -0.002599077267197 0.013877886149398 + 6 0.014716801889079 0.017986183142437 0.008200726908871 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9080000000E+03, Etot,Ep,Ek (eV) = -0.2193396851E+03 -0.2195757589E+03 0.2360737362E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9080000000E+03 0.36527E+03 0.30000E+03 0.43843E+03 0.10000E+03 0.39648E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.236478705404209 0.150127969722089 0.038179451574198 1 1 1 + 1 0.108625858944775 0.225387182309335 0.144236140710536 1 1 1 + 1 0.279699190711786 0.214719959973595 0.198527918475802 1 1 1 + 1 0.195853706072002 0.070659036224128 0.198282852040753 1 1 1 + 6 0.198969729001321 0.165711563411566 0.137790847383664 1 1 1 + Force (eV/Angstrom) + 1 0.031691206392552 0.160401780251969 0.537704546239226 + 1 0.260327486263031 0.076873524243586 0.074745389542034 + 1 0.444311534151703 -0.316612526688807 0.676845439785144 + 1 0.650938640589830 -0.408517149296681 0.929831933909776 + 6 -1.385602727583146 0.494112585372963 -2.227761388912568 + Velocity (bohr/fs) + 1 -0.003411180723047 0.033312819520912 0.051286467003718 + 1 0.038183585598245 0.012382264169213 0.022044430591120 + 1 -0.004411718537608 -0.025239123876863 0.033344895651535 + 1 -0.000425097781397 0.003581308585103 -0.001901403359447 + 6 0.016946918490011 0.017521076037612 0.010935464537917 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9090000000E+03, Etot,Ep,Ek (eV) = -0.2193383675E+03 -0.2195612304E+03 0.2228628695E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9090000000E+03 0.34483E+03 0.30000E+03 0.43750E+03 0.10000E+03 0.39683E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.236283026150201 0.151814040262473 0.040636070277062 1 1 1 + 1 0.110521855095389 0.226005632005567 0.145366908755128 1 1 1 + 1 0.279253086065246 0.213535893138389 0.199968517574540 1 1 1 + 1 0.195519673016833 0.071044066351944 0.197737218521601 1 1 1 + 6 0.199922174601406 0.166618892594096 0.138459006183868 1 1 1 + Force (eV/Angstrom) + 1 -0.271753244362104 0.254331336392659 1.271920989692567 + 1 0.528298653367937 -0.101226140220977 0.054594276757615 + 1 0.126042098132241 -0.509505992332808 0.490785120914241 + 1 0.646682326702698 -0.368388984878019 0.902198252670431 + 6 -1.024787899487249 0.731681286866961 -2.726998645111789 + Velocity (bohr/fs) + 1 -0.001240014266321 0.029561894805915 0.034919871534969 + 1 0.031051101696389 0.012602513832138 0.020874658196579 + 1 -0.009570104617143 -0.017767551807613 0.022784624112222 + 1 -0.012161027133492 0.010607794541868 -0.018470630724408 + 6 0.018776443900017 0.016590678693918 0.014696207415409 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9100000000E+03, Etot,Ep,Ek (eV) = -0.2193372007E+03 -0.2195688809E+03 0.2316802071E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9100000000E+03 0.35847E+03 0.30000E+03 0.43671E+03 0.10000E+03 0.39718E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.236347467946080 0.153256665929192 0.041875211617364 1 1 1 + 1 0.111912166021560 0.226720974932759 0.146445419390167 1 1 1 + 1 0.278686334458362 0.212839523272398 0.200939339242576 1 1 1 + 1 0.194566638388525 0.071781716849533 0.196328004671541 1 1 1 + 6 0.200956942243184 0.167467445226440 0.139346226993167 1 1 1 + Force (eV/Angstrom) + 1 -0.404543690890678 0.262547144078707 1.553585039490659 + 1 0.646600604736594 -0.196763673080269 0.052297642013067 + 1 -0.269095627533118 -0.706879351058377 0.217503453131378 + 1 0.613420379800033 -0.159751110905738 0.734422037703802 + 6 -0.584424304031235 0.806201411838511 -2.584698324688301 + Velocity (bohr/fs) + 1 0.004876543074553 0.024887148109207 0.009365460826270 + 1 0.020425090683548 0.015297590040596 0.019907907474587 + 1 -0.008276301452017 -0.006766332796219 0.016378728341873 + 1 -0.023557634241927 0.015384393416545 -0.033272534044538 + 6 0.019997861948762 0.015423400891187 0.018727871191132 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9110000000E+03, Etot,Ep,Ek (eV) = -0.2193376931E+03 -0.2196076821E+03 0.2699890067E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9110000000E+03 0.41775E+03 0.30000E+03 0.43652E+03 0.10000E+03 0.39760E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.236799137242582 0.154447982586066 0.041627267964399 1 1 1 + 1 0.112683553598510 0.227624659211098 0.147473870944663 1 1 1 + 1 0.278377160041838 0.212819775315275 0.201701967530195 1 1 1 + 1 0.193026440381208 0.072672280431148 0.194215805170079 1 1 1 + 6 0.202038657162488 0.168251235046624 0.140441078711610 1 1 1 + Force (eV/Angstrom) + 1 -0.299421609199714 0.160841288567694 1.175252231700389 + 1 0.550427825743062 -0.170811932844370 0.077355377001814 + 1 -0.626795366924451 -0.834985266781661 -0.059751244352437 + 1 0.555982985619667 0.156445421911612 0.477719929830313 + 6 -0.184583679769957 0.687799014087790 -1.678353925707888 + Velocity (bohr/fs) + 1 0.011243338337908 0.021057943079945 -0.015314659359275 + 1 0.009598939252079 0.018622013313200 0.018735301058848 + 1 -0.000173693923973 0.007178582307320 0.014951987541569 + 1 -0.034133939362291 0.015414290692770 -0.044235375162443 + 6 0.020581551426750 0.014289430442125 0.021963596690846 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9120000000E+03, Etot,Ep,Ek (eV) = -0.2193410040E+03 -0.2196559640E+03 0.3149600520E+00, SCF = 11 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9120000000E+03 0.48733E+03 0.30000E+03 0.43703E+03 0.10000E+03 0.39809E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.237537411630135 0.155485342645491 0.040254377872943 1 1 1 + 1 0.112928074001321 0.228691843945187 0.148428278261243 1 1 1 + 1 0.278667951485122 0.213599271704788 0.202521789454820 1 1 1 + 1 0.190954057824342 0.073413095120184 0.191646334183261 1 1 1 + 6 0.203135199838238 0.168979773415125 0.141670753959796 1 1 1 + Force (eV/Angstrom) + 1 -0.069425903240143 0.006124584928954 0.400973214303950 + 1 0.301851686281521 -0.063107284348795 0.116104449530439 + 1 -0.811752069253768 -0.826798970843736 -0.234162133078475 + 1 0.474206943622662 0.499603219293541 0.182312719388787 + 6 0.098593067143519 0.382649320177257 -0.463371114910245 + Velocity (bohr/fs) + 1 0.014579264973497 0.019547872154029 -0.029570340288875 + 1 0.001890762216200 0.020737622937483 0.016985613812819 + 1 0.012836801055813 0.022208073123801 0.017610195693339 + 1 -0.043451171846638 0.009480862751338 -0.050204835225556 + 6 0.020646819690348 0.013476942870342 0.023589200582204 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9130000000E+03, Etot,Ep,Ek (eV) = -0.2193410092E+03 -0.2196839475E+03 0.3429382586E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9130000000E+03 0.53062E+03 0.30000E+03 0.43796E+03 0.10000E+03 0.39862E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.238342140197040 0.156516840278266 0.038497677925873 1 1 1 + 1 0.112883663253632 0.229819434703495 0.149271550892460 1 1 1 + 1 0.279735748557166 0.215170176553277 0.203565750377466 1 1 1 + 1 0.188427766397579 0.073675691732248 0.188902354236718 1 1 1 + 6 0.204223822453077 0.169677573253922 0.142937652184815 1 1 1 + Force (eV/Angstrom) + 1 0.151447521198753 -0.143536530244581 -0.398323760790870 + 1 -0.014883843841183 0.071370573978648 0.152549792451804 + 1 -0.726661475392297 -0.628933964781465 -0.225437502831274 + 1 0.353086018469155 0.696745232393956 -0.054203120704567 + 6 0.229773628368845 0.000501718309899 0.531553411623111 + Velocity (bohr/fs) + 1 0.013837445953945 0.020790651766109 -0.029594302447344 + 1 -0.000704629204015 0.020662888183841 0.014555854057455 + 1 0.026750504000937 0.035373997009620 0.021766901690884 + 1 -0.050933365801050 -0.001339138823380 -0.051363482656031 + 6 0.020397584065843 0.013186125044837 0.023537449117961 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9140000000E+03, Etot,Ep,Ek (eV) = -0.2193406418E+03 -0.2196901089E+03 0.3494671226E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9140000000E+03 0.54072E+03 0.30000E+03 0.43899E+03 0.10000E+03 0.39916E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.239001903840676 0.157685730467411 0.037122251788781 1 1 1 + 1 0.112853499257974 0.230878709851889 0.149968803511052 1 1 1 + 1 0.281499102903369 0.217343094318348 0.204825499119162 1 1 1 + 1 0.185563502535415 0.073271366770733 0.186210257286817 1 1 1 + 6 0.205293987166312 0.170375332789280 0.144161850293902 1 1 1 + Force (eV/Angstrom) + 1 0.286217556974725 -0.249882118113085 -0.976191782479864 + 1 -0.300358126462293 0.175074549404812 0.171855456463246 + 1 -0.407951019883899 -0.273300261747295 -0.060509661016127 + 1 0.169822638321302 0.614103622323604 -0.175707940990540 + 6 0.246662624421952 -0.271644018515923 1.046747815523025 + Velocity (bohr/fs) + 1 0.009879120243441 0.024348804400276 -0.017162924012670 + 1 0.002146478774007 0.018433991895866 0.011621871655290 + 1 0.037012153914277 0.043533973927746 0.024353061900939 + 1 -0.055662650552434 -0.013194703690168 -0.049284123547840 + 6 0.020035961256270 0.013391926429220 0.022339492999447 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9150000000E+03, Etot,Ep,Ek (eV) = -0.2193402681E+03 -0.2196796577E+03 0.3393896345E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9150000000E+03 0.52513E+03 0.30000E+03 0.43985E+03 0.10000E+03 0.39969E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.239387701255900 0.159093806757404 0.036681232274679 1 1 1 + 1 0.113110836783710 0.231770404386088 0.150501556817523 1 1 1 + 1 0.283652946231015 0.219777613931770 0.206143167451068 1 1 1 + 1 0.182536685166012 0.072279224433372 0.183686347230845 1 1 1 + 6 0.206344337271214 0.171094913708584 0.145301962303461 1 1 1 + Force (eV/Angstrom) + 1 0.317973536256824 -0.303488776154248 -1.251368801689224 + 1 -0.486387244213581 0.213538510937108 0.165766157599125 + 1 0.002566558455086 0.140112977745003 0.155693885465648 + 1 -0.081874884845782 0.257174149974238 -0.200574361683394 + 6 0.246935438333486 -0.313233635015153 1.133554477012642 + Velocity (bohr/fs) + 1 0.004414701769898 0.029353595386489 0.002983555045746 + 1 0.009261952645861 0.014919301908242 0.008568357948091 + 1 0.040678527624076 0.044738544904207 0.023492197779805 + 1 -0.056458066661976 -0.021074704583706 -0.045880955263777 + 6 0.019661312355798 0.013835858013115 0.020684608350921 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9160000000E+03, Etot,Ep,Ek (eV) = -0.2193398602E+03 -0.2196587028E+03 0.3188425290E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9160000000E+03 0.49334E+03 0.30000E+03 0.44039E+03 0.10000E+03 0.40018E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.239469135754383 0.160792381213363 0.037438017656179 1 1 1 + 1 0.113833742111273 0.232457700765679 0.150875639462851 1 1 1 + 1 0.285804332859823 0.222078017998717 0.207311806257887 1 1 1 + 1 0.179588238088214 0.071040916093273 0.181354426100945 1 1 1 + 6 0.207374850852422 0.171839656939401 0.146351014964090 1 1 1 + Force (eV/Angstrom) + 1 0.253149855772180 -0.307397957270477 -1.218254548128030 + 1 -0.542449787097480 0.175471728107901 0.132799291375772 + 1 0.362082964229904 0.505824810177202 0.322793641412065 + 1 -0.368517532817821 -0.221102280904184 -0.194511752862781 + 6 0.298586386084317 -0.159630147934231 0.958862206692203 + Velocity (bohr/fs) + 1 -0.000750646162300 0.034878570495795 0.025319295520265 + 1 0.018566949265544 0.011401019761338 0.005868075581772 + 1 0.037380568401488 0.038896561431391 0.019164666125464 + 1 -0.052384632486935 -0.021400945387203 -0.042307721750156 + 6 0.019247252481735 0.014194769260388 0.019096430298714 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9170000000E+03, Etot,Ep,Ek (eV) = -0.2193396431E+03 -0.2196344412E+03 0.2947980750E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9170000000E+03 0.45613E+03 0.30000E+03 0.44054E+03 0.10000E+03 0.40064E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.239308256287426 0.162785195686828 0.039360911110588 1 1 1 + 1 0.115075878068308 0.232977036353308 0.151122607191195 1 1 1 + 1 0.287609135215007 0.223894248708354 0.208171468363807 1 1 1 + 1 0.176992534425729 0.070014245916231 0.179208690793735 1 1 1 + 6 0.208381378747483 0.172597223389247 0.147323041447306 1 1 1 + Force (eV/Angstrom) + 1 0.102278705323923 -0.267850002769478 -0.883966068534570 + 1 -0.462983344833039 0.064788785648434 0.076589298966072 + 1 0.583989202673051 0.758577893562767 0.383113615182216 + 1 -0.635555128114281 -0.646054125099123 -0.211922073667296 + 6 0.418522187629223 0.085363115232708 0.635154371688847 + Velocity (bohr/fs) + 1 -0.003965209264994 0.040081221800861 0.044332176216195 + 1 0.027660276594565 0.009228058252072 0.003974325584411 + 1 0.028824112862763 0.027461064334999 0.012780307440348 + 1 -0.043303609514829 -0.013558218909605 -0.038631857383991 + 6 0.018702955494099 0.014251139137505 0.017886545974834 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9180000000E+03, Etot,Ep,Ek (eV) = -0.2193397173E+03 -0.2196110222E+03 0.2713049391E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9180000000E+03 0.41978E+03 0.30000E+03 0.44034E+03 0.10000E+03 0.40106E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.239049476078668 0.165034395043928 0.042129933126783 1 1 1 + 1 0.116761179714207 0.233434356390825 0.151296263968261 1 1 1 + 1 0.288854945588774 0.224984371884082 0.208664415746444 1 1 1 + 1 0.175005181429214 0.069605976000426 0.177265806394253 1 1 1 + 6 0.209354286416353 0.173347932550932 0.148244045465587 1 1 1 + Force (eV/Angstrom) + 1 -0.118123619212607 -0.195892023451077 -0.279548653939922 + 1 -0.271026787154183 -0.101194640491701 0.004344957139134 + 1 0.634474510407423 0.871032260419252 0.319213464297966 + 1 -0.833836615505344 -0.903303710578139 -0.267834666662273 + 6 0.595010204447149 0.325597372125930 0.219968597462561 + Velocity (bohr/fs) + 1 -0.003821904868198 0.044275392359524 0.054855223336475 + 1 0.034298802997770 0.009557319686044 0.003242340871034 + 1 0.017804096682968 0.012722562013713 0.006428328553909 + 1 -0.030014152787220 0.000454466272697 -0.034292846723238 + 6 0.017933668041541 0.013939213491227 0.017237493832343 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9190000000E+03, Etot,Ep,Ek (eV) = -0.2193395574E+03 -0.2195880221E+03 0.2484647108E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9190000000E+03 0.38444E+03 0.30000E+03 0.43978E+03 0.10000E+03 0.40144E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.238903763295907 0.167471101412855 0.045166537925763 1 1 1 + 1 0.118705907048244 0.233988539507896 0.151465761770830 1 1 1 + 1 0.289493439659246 0.225240746684152 0.208851813358493 1 1 1 + 1 0.173815973295216 0.070062344555137 0.175579292198748 1 1 1 + 6 0.210279396433744 0.174072486212091 0.149147379228334 1 1 1 + Force (eV/Angstrom) + 1 -0.369570761082777 -0.112437890814002 0.482812079245788 + 1 -0.016117521835939 -0.291111067843163 -0.073417599676828 + 1 0.506202484761395 0.838341064010688 0.132486332917978 + 1 -0.932104470062923 -0.942439537188617 -0.355111417229165 + 6 0.816112404991990 0.507865454022348 -0.193468580984288 + Velocity (bohr/fs) + 1 0.000588895309069 0.047063986395965 0.053016870489702 + 1 0.036895790414824 0.013105406680236 0.003867046908789 + 1 0.007487598286065 -0.002737333500863 0.002343070191028 + 1 -0.014042647746396 0.017147717155575 -0.028658804568410 + 6 0.016862603193541 0.013306601747053 0.017217379891901 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9200000000E+03, Etot,Ep,Ek (eV) = -0.2193387033E+03 -0.2195692716E+03 0.2305682041E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9200000000E+03 0.35675E+03 0.30000E+03 0.43895E+03 0.10000E+03 0.40180E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.239111802074074 0.170015432852733 0.047740997055621 1 1 1 + 1 0.120666062005643 0.234821372901174 0.151705534587606 1 1 1 + 1 0.289647398863901 0.224694664982750 0.208912395616063 1 1 1 + 1 0.173518971596242 0.071420812227175 0.174232689141723 1 1 1 + 6 0.211138947480871 0.174756242630132 0.150066254478835 1 1 1 + Force (eV/Angstrom) + 1 -0.577656604732675 -0.043842884364041 1.144831268897624 + 1 0.224435161374667 -0.456865327216478 -0.146195816860445 + 1 0.216903698146860 0.675461008773905 -0.157491740844757 + 1 -0.914743938776599 -0.752420855190078 -0.458367910369266 + 6 1.053829810200978 0.580233535921651 -0.390137360103267 + Velocity (bohr/fs) + 1 0.009155798685158 0.048477419272598 0.038296156332259 + 1 0.035011726298996 0.019870246607084 0.005853272167334 + 1 0.000947689259794 -0.016428445641508 0.002569223827757 + 1 0.002660598422162 0.032476354968913 -0.021301543735916 + 6 0.015443286855552 0.012480717042579 0.017660346225515 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9210000000E+03, Etot,Ep,Ek (eV) = -0.2193384845E+03 -0.2195668847E+03 0.2284001403E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9210000000E+03 0.35340E+03 0.30000E+03 0.43809E+03 0.10000E+03 0.40215E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.239872771297840 0.172601730515085 0.049219628563221 1 1 1 + 1 0.122411388580973 0.236091515842869 0.152085245418591 1 1 1 + 1 0.289593738771062 0.223502034876109 0.209123728298245 1 1 1 + 1 0.174097558905567 0.073499493942173 0.173324833899320 1 1 1 + 6 0.211913843526104 0.175393388418442 0.151016469779351 1 1 1 + Force (eV/Angstrom) + 1 -0.653798464489971 -0.002895237826098 1.381568953477657 + 1 0.367128720330220 -0.544543715659157 -0.205558597717013 + 1 -0.175427681996572 0.424822786812162 -0.499420652021802 + 1 -0.773679352752175 -0.337012696787938 -0.561713991648377 + 6 1.235930990708417 0.464347274294009 -0.119127215295809 + Velocity (bohr/fs) + 1 0.020293311146004 0.048900127685840 0.015446915088279 + 1 0.029661510713759 0.028927179313912 0.009034605594291 + 1 0.000572572328414 -0.026379620304781 0.008510463702513 + 1 0.017931017878436 0.042329397977684 -0.012075730160779 + 6 0.013705321431586 0.011687863339270 0.018046886262074 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9220000000E+03, Etot,Ep,Ek (eV) = -0.2193394924E+03 -0.2195835484E+03 0.2440560593E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9220000000E+03 0.37762E+03 0.30000E+03 0.43749E+03 0.10000E+03 0.40253E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.241259553631574 0.175190799486773 0.049375828143596 1 1 1 + 1 0.123805301106397 0.237882893713551 0.152661716065184 1 1 1 + 1 0.289707997309433 0.221902766204466 0.209813104304784 1 1 1 + 1 0.175416708801319 0.075900762777409 0.172954648901066 1 1 1 + 6 0.212589456234172 0.175993232814246 0.151976254665524 1 1 1 + Force (eV/Angstrom) + 1 -0.559649808355159 0.025818501429331 1.051213212730396 + 1 0.352928154485098 -0.509497519764500 -0.249339909101746 + 1 -0.537745099611521 0.172990410393328 -0.787457955416604 + 1 -0.526978876384798 0.245086370475266 -0.645102076049618 + 6 1.268726467157353 0.072009968646678 0.627091467352129 + Velocity (bohr/fs) + 1 0.031267966736108 0.048692805356016 -0.006555626756607 + 1 0.023149180206372 0.038460127520612 0.013148793691558 + 1 0.007022641795350 -0.031786355880881 0.020149237121173 + 1 0.029694416800867 0.043160797052141 -0.001161057487889 + 6 0.011804245974743 0.011280759530542 0.017661333191931 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9230000000E+03, Etot,Ep,Ek (eV) = -0.2193399559E+03 -0.2196057125E+03 0.2657565548E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9230000000E+03 0.41120E+03 0.30000E+03 0.43722E+03 0.10000E+03 0.40294E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.243182030381987 0.177755155098684 0.048525810906970 1 1 1 + 1 0.124861392303154 0.240161960443543 0.153476853812465 1 1 1 + 1 0.290336983170421 0.220137911847627 0.211256231717627 1 1 1 + 1 0.177240280636598 0.078067435981042 0.173201952866747 1 1 1 + 6 0.213163151117899 0.176587292590964 0.152885664786395 1 1 1 + Force (eV/Angstrom) + 1 -0.350898624340972 0.069095972583036 0.365078479245819 + 1 0.203969397304859 -0.357825110575186 -0.279231724810863 + 1 -0.706342761505122 0.015393355779511 -0.897143393594123 + 1 -0.228723681305438 0.853868298691016 -0.682008756465801 + 6 1.077059084005669 -0.573363856117262 1.493637779332239 + Velocity (bohr/fs) + 1 0.039503138906668 0.047834380908834 -0.019364836578233 + 1 0.018112493462786 0.046304357362534 0.017929295478657 + 1 0.018274407614399 -0.033490134277356 0.035385090206750 + 1 0.036529133603228 0.033221643259489 0.010841583780538 + 6 0.010023756860622 0.011661295227218 0.016051665447218 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9240000000E+03, Etot,Ep,Ek (eV) = -0.2193396354E+03 -0.2196261205E+03 0.2864851568E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9240000000E+03 0.44327E+03 0.30000E+03 0.43728E+03 0.10000E+03 0.40338E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.245440385803442 0.180253372339466 0.047326342102486 1 1 1 + 1 0.125722244860180 0.242783535847745 0.154559270979319 1 1 1 + 1 0.291642077319040 0.218358323036095 0.213558100971766 1 1 1 + 1 0.179282785806988 0.079416790080195 0.174102072713912 1 1 1 + 6 0.213650324973360 0.177227411150473 0.153675089775118 1 1 1 + Force (eV/Angstrom) + 1 -0.114714387827391 0.134461878008260 -0.356035156767799 + 1 -0.014168732443970 -0.128691394116681 -0.297901811333414 + 1 -0.575358046366961 -0.001421289448689 -0.750474750745454 + 1 0.015466927839504 1.223609282447271 -0.633777953647532 + 6 0.682242932409681 -1.220647675323175 2.041505572180323 + Velocity (bohr/fs) + 1 0.043714231015965 0.045993365224116 -0.019446626096425 + 1 0.016395900366702 0.050704504610158 0.023149000290492 + 1 0.029866352034884 -0.033616500286765 0.050286460197360 + 1 0.038457867999186 0.014432543254676 0.022741807545060 + 6 0.008688418220172 0.013022978950077 0.013368434556353 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9250000000E+03, Etot,Ep,Ek (eV) = -0.2193399847E+03 -0.2196476778E+03 0.3076931390E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9250000000E+03 0.47608E+03 0.30000E+03 0.43767E+03 0.10000E+03 0.40386E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.247808545349110 0.182622883242409 0.046467668636040 1 1 1 + 1 0.126596659667649 0.245528294107144 0.155926838493170 1 1 1 + 1 0.293497901742963 0.216580094676780 0.216578321465968 1 1 1 + 1 0.181310486099823 0.079594910577519 0.175608842123204 1 1 1 + 6 0.214082693701676 0.177965585326048 0.154300518968306 1 1 1 + Force (eV/Angstrom) + 1 0.083581171268669 0.207475433990159 -0.893852584859692 + 1 -0.216520037543846 0.114794645758123 -0.304935167078746 + 1 -0.203253334364522 0.072607783888621 -0.394198691248198 + 1 0.122227240376078 1.127630187301057 -0.471369794364629 + 6 0.208157931198589 -1.516773670307934 2.071669585850369 + Velocity (bohr/fs) + 1 0.043995805712464 0.042900819528872 -0.008142405061529 + 1 0.018482293215723 0.050830189429586 0.028601171893604 + 1 0.036908260563896 -0.034260324400761 0.060639103214902 + 1 0.037212535909843 -0.006832511027237 0.032736972713637 + 6 0.008012589586104 0.015100725956508 0.010246468190027 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9260000000E+03, Etot,Ep,Ek (eV) = -0.2193407005E+03 -0.2196650132E+03 0.3243127019E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9260000000E+03 0.50180E+03 0.30000E+03 0.43831E+03 0.10000E+03 0.40436E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.250096701353063 0.184793799542215 0.046464587062764 1 1 1 + 1 0.127678326534316 0.248163171419781 0.157586288652229 1 1 1 + 1 0.295548279394216 0.214732366455486 0.219975867271125 1 1 1 + 1 0.183221190997934 0.078693668254742 0.177566804695189 1 1 1 + 6 0.214498340934843 0.178825603158625 0.154759529266321 1 1 1 + Force (eV/Angstrom) + 1 0.212632433096541 0.270301032270300 -1.164558945805952 + 1 -0.342313055515041 0.315280283170103 -0.300113199019272 + 1 0.244535357215379 0.148150192914966 0.039828288730076 + 1 0.103288439027832 0.588096900088971 -0.209784781770271 + 6 -0.226665059340644 -1.321136823476962 1.641870615784306 + Velocity (bohr/fs) + 1 0.041316793873427 0.038579718841184 0.010474257978244 + 1 0.023536485360473 0.046940510463824 0.034073343705025 + 1 0.036534898144591 -0.036256901278741 0.063844096131365 + 1 0.035172929470071 -0.022349871175245 0.038897463477018 + 6 0.008026636795225 0.017254745849132 0.007427831209087 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9270000000E+03, Etot,Ep,Ek (eV) = -0.2193407040E+03 -0.2196677665E+03 0.3270624955E+00, SCF = 10 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9270000000E+03 0.50605E+03 0.30000E+03 0.43899E+03 0.10000E+03 0.40487E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.252181326496263 0.186705984843371 0.047576216360193 1 1 1 + 1 0.129087654002055 0.250496263786078 0.159533005889175 1 1 1 + 1 0.297364588841416 0.212742829499535 0.223335289607676 1 1 1 + 1 0.185033028641436 0.077229502080049 0.179725572368186 1 1 1 + 6 0.214932196355748 0.179791748981901 0.155086646768417 1 1 1 + Force (eV/Angstrom) + 1 0.257786220988928 0.309053268148852 -1.147519707827252 + 1 -0.361306920797723 0.434592265608106 -0.282991217274457 + 1 0.611847270516400 0.163307616241517 0.423377427697044 + 1 0.046622726522136 -0.130202262366956 0.092084678418234 + 6 -0.562349327396314 -0.778030989086794 0.922008326576748 + Velocity (bohr/fs) + 1 0.037062238630093 0.033339929017397 0.031385134435598 + 1 0.029900157450296 0.040158521364266 0.039347050285766 + 1 0.028789611754535 -0.039073784587929 0.059654776059867 + 1 0.033817104547131 -0.026491156846839 0.039961965463724 + 6 0.008625511456114 0.018848048117163 0.005481805689178 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9280000000E+03, Etot,Ep,Ek (eV) = -0.2193399928E+03 -0.2196564122E+03 0.3164194245E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9280000000E+03 0.48959E+03 0.30000E+03 0.43950E+03 0.10000E+03 0.40536E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.254019199764955 0.188322345670487 0.049786246642191 1 1 1 + 1 0.130842822917945 0.252413366283815 0.161750601115891 1 1 1 + 1 0.298595240683124 0.210596975187774 0.226289456870825 1 1 1 + 1 0.186800239209371 0.075889964957216 0.181796196978586 1 1 1 + 6 0.215411225753433 0.180820394664468 0.155339698595128 1 1 1 + Force (eV/Angstrom) + 1 0.208339510891777 0.313157851975155 -0.844237699958785 + 1 -0.273023023163164 0.456814572968831 -0.254294855023574 + 1 0.817004009913823 0.103521946363948 0.680260748505590 + 1 0.026207375721075 -0.750051991881940 0.366514147574256 + 6 -0.784573764077963 -0.128908295283263 0.059610166860625 + Velocity (bohr/fs) + 1 0.032846509386784 0.027712534013832 0.049398964986642 + 1 0.035637157387787 0.032096469389766 0.044206367101146 + 1 0.015866810640456 -0.041487041598042 0.049673263744130 + 1 0.033158415333426 -0.018529970953472 0.035814310980280 + 6 0.009647847833256 0.019536429679659 0.004736741401047 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9290000000E+03, Etot,Ep,Ek (eV) = -0.2193396359E+03 -0.2196401745E+03 0.3005385579E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9290000000E+03 0.46501E+03 0.30000E+03 0.43975E+03 0.10000E+03 0.40582E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.255657651339772 0.189638953133379 0.052804377660516 1 1 1 + 1 0.132859328310591 0.253893207814885 0.164211606296462 1 1 1 + 1 0.299043859760805 0.208352030109175 0.228592481438275 1 1 1 + 1 0.188542364188712 0.075268374411458 0.183515995805508 1 1 1 + 6 0.215953280596822 0.181859395654767 0.155587961888871 1 1 1 + Force (eV/Angstrom) + 1 0.064066740078928 0.279021867505294 -0.289498063721142 + 1 -0.104483335311756 0.392718701941552 -0.215521227674747 + 1 0.834385220302707 -0.016925806398458 0.777934665137109 + 1 0.065674766676241 -1.128357383873059 0.571960009296560 + 6 -0.864075734866443 0.467701488158084 -0.839257517418848 + Velocity (bohr/fs) + 1 0.030382815752786 0.022356748675324 0.059652685573674 + 1 0.039051396263930 0.024413129841543 0.048455472574935 + 1 0.000931334236226 -0.042270233459468 0.036485068741573 + 1 0.032327415866653 -0.001541281433319 0.027326573280739 + 6 0.010899199426080 0.019279280175284 0.005328506330213 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9300000000E+03, Etot,Ep,Ek (eV) = -0.2193395548E+03 -0.2196247332E+03 0.2851783782E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9300000000E+03 0.44125E+03 0.30000E+03 0.43977E+03 0.10000E+03 0.40626E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.257234778503427 0.190688482051219 0.056099614994361 1 1 1 + 1 0.134975844707488 0.254997140674470 0.166878907479671 1 1 1 + 1 0.298693808853789 0.206123286340484 0.230150870252379 1 1 1 + 1 0.190221625560668 0.075726842755268 0.184688316943760 1 1 1 + 6 0.216564747343599 0.182860825805844 0.155903643418500 1 1 1 + Force (eV/Angstrom) + 1 -0.148387706749149 0.207235766582760 0.415547563469002 + 1 0.105908110362239 0.264999724593589 -0.164297169493638 + 1 0.656576633123347 -0.180122432717419 0.699345131890540 + 1 0.166386941182542 -1.206944729036093 0.687441638171332 + 6 -0.783735470596721 0.909219137733059 -1.633458314384966 + Velocity (bohr/fs) + 1 0.031145430516793 0.017958942702382 0.058512670067455 + 1 0.039038510329010 0.018464600045902 0.051890621966128 + 1 -0.012553206642445 -0.040488091931620 0.023124270967653 + 1 0.030228605907964 0.019579632380277 0.015936306682756 + 6 0.012149914740614 0.018234175185106 0.007205337577067 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9310000000E+03, Etot,Ep,Ek (eV) = -0.2193393065E+03 -0.2196125094E+03 0.2732028785E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9310000000E+03 0.42272E+03 0.30000E+03 0.43960E+03 0.10000E+03 0.40668E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.258953941748971 0.191539645774544 0.058997091967546 1 1 1 + 1 0.136990986311514 0.255847416924570 0.169703473214856 1 1 1 + 1 0.297715285585603 0.204066954998430 0.231039848880163 1 1 1 + 1 0.191741622060076 0.077340593461246 0.185202621869260 1 1 1 + 6 0.217239172195286 0.183789217647431 0.156350541977065 1 1 1 + Force (eV/Angstrom) + 1 -0.339695404874767 0.114638852665137 1.031730246362170 + 1 0.300319419450972 0.119291488501456 -0.096436173671352 + 1 0.302714732322319 -0.362459310821804 0.450062507799530 + 1 0.318535997874966 -0.983620030053507 0.707186500675267 + 6 -0.582692864042946 1.108045026550867 -2.089855338847345 + Velocity (bohr/fs) + 1 0.035559746453688 0.015047847793360 0.045423215937816 + 1 0.035364511749354 0.014988997661853 0.054248743615090 + 1 -0.021229219111969 -0.035580880064352 0.012728810971113 + 1 0.025842871169211 0.039391514202366 0.003323026131273 + 6 0.013187055912298 0.016703039108735 0.010031392765595 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9320000000E+03, Etot,Ep,Ek (eV) = -0.2193396975E+03 -0.2196059846E+03 0.2662871278E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9320000000E+03 0.41202E+03 0.30000E+03 0.43932E+03 0.10000E+03 0.40710E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.260998259991525 0.192281077675594 0.060907001136288 1 1 1 + 1 0.138718663444334 0.256583507869157 0.172620347245389 1 1 1 + 1 0.296447005062915 0.202357568167357 0.231498029589347 1 1 1 + 1 0.192956717256874 0.079895861077203 0.185040010883586 1 1 1 + 6 0.217960405236522 0.184628599334899 0.156965320307066 1 1 1 + Force (eV/Angstrom) + 1 -0.380527123089696 0.027198952526796 1.267443811108388 + 1 0.423220177590637 0.004087848635452 -0.005248806331295 + 1 -0.177395692143573 -0.535233860939677 0.066979082330079 + 1 0.512319465211979 -0.470675795909183 0.632318402455718 + 6 -0.375403506561164 0.973772456325805 -1.958983150703175 + Velocity (bohr/fs) + 1 0.042073575159473 0.013765039867820 0.024629051087857 + 1 0.028820682843722 0.013873131611099 0.055168401798458 + 1 -0.022362628203746 -0.027461973304058 0.008052589079819 + 1 0.018328457282284 0.052544440596701 -0.008791709454983 + 6 0.013914266529353 0.015122906021118 0.013104526561608 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9330000000E+03, Etot,Ep,Ek (eV) = -0.2193402508E+03 -0.2195993650E+03 0.2591142740E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9330000000E+03 0.40092E+03 0.30000E+03 0.43894E+03 0.10000E+03 0.40750E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.263406817178132 0.192996474854947 0.061603718478771 1 1 1 + 1 0.140041236022883 0.257315685942414 0.175542245411022 1 1 1 + 1 0.295348526942381 0.201160504911923 0.231892098205749 1 1 1 + 1 0.193681422440180 0.082901657563482 0.184272147411979 1 1 1 + 6 0.218711794745390 0.185389757092527 0.157737465339669 1 1 1 + Force (eV/Angstrom) + 1 -0.207429789787964 -0.037353365406786 1.005637713002939 + 1 0.440198175600802 -0.047299597750735 0.109330726430795 + 1 -0.668079861315774 -0.659878278393587 -0.349180583811811 + 1 0.725862937620223 0.257588373971402 0.482261240130521 + 6 -0.285583116821171 0.489790994096422 -1.250605232208916 + Velocity (bohr/fs) + 1 0.047391168636716 0.013856878297666 0.004070872042566 + 1 0.021011764022458 0.014263946839568 0.054227065235697 + 1 -0.014715987455465 -0.016653153172004 0.010604872811296 + 1 0.007130101544425 0.054471643526305 -0.018872178461251 + 6 0.014415966050406 0.014012037727974 0.015540655974099 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9340000000E+03, Etot,Ep,Ek (eV) = -0.2193391805E+03 -0.2195865185E+03 0.2473380417E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9340000000E+03 0.38270E+03 0.30000E+03 0.43837E+03 0.10000E+03 0.40788E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.266013925277439 0.193747626516825 0.061337843678784 1 1 1 + 1 0.140942452779666 0.258093138989499 0.178359492670238 1 1 1 + 1 0.294889532024127 0.200595074338473 0.232620400992105 1 1 1 + 1 0.193711334706288 0.085660891553575 0.183042665532107 1 1 1 + 6 0.219486125377256 0.186111569543037 0.158610072503138 1 1 1 + Force (eV/Angstrom) + 1 0.110875467778315 -0.080247838045529 0.422917670334953 + 1 0.357079027752591 -0.034418503207125 0.241324544960902 + 1 -0.992071079939505 -0.693767708885119 -0.631660453716654 + 1 0.906456735580906 0.994761738231304 0.312645474111441 + 6 -0.375595369810182 -0.181096453104947 -0.348956317932653 + Velocity (bohr/fs) + 1 0.048264424179210 0.014920485814981 -0.008849252922268 + 1 0.013801038264755 0.015003020793983 0.051055672667511 + 1 0.000298731519859 -0.004410522947250 0.019475784589246 + 1 -0.007632906180931 0.043145152346400 -0.026061465067273 + 6 0.014917811198763 0.013777733586424 0.016754749021087 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9350000000E+03, Etot,Ep,Ek (eV) = -0.2193376301E+03 -0.2195830611E+03 0.2454310160E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9350000000E+03 0.37975E+03 0.30000E+03 0.43779E+03 0.10000E+03 0.40826E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.268514903850481 0.194575591068030 0.060667153883187 1 1 1 + 1 0.141501875009542 0.258903537281491 0.180945745101237 1 1 1 + 1 0.295380143324865 0.200693715265759 0.233953326478658 1 1 1 + 1 0.192873590439754 0.087467943838002 0.181513920733924 1 1 1 + 6 0.220290627889283 0.186847929618251 0.159510711610160 1 1 1 + Force (eV/Angstrom) + 1 0.438219839938729 -0.113245582708065 -0.192502800126453 + 1 0.208068671709716 0.019498541144529 0.373119386154800 + 1 -0.995176554589206 -0.610635817703445 -0.633868833949140 + 1 0.959764392312590 1.388091377627174 0.199850093080408 + 6 -0.599516611448904 -0.674881812308638 0.246439891527083 + Velocity (bohr/fs) + 1 0.043298302406086 0.016670476893499 -0.010933168569903 + 1 0.008689735625875 0.015137959751595 0.045498525589776 + 1 0.018271774828961 0.007386749153406 0.030921470723651 + 1 -0.024511362883155 0.021594178272296 -0.030696571867663 + 6 0.015657936939081 0.014427434912591 0.016832560644210 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9360000000E+03, Etot,Ep,Ek (eV) = -0.2193387558E+03 -0.2196068248E+03 0.2680689782E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9360000000E+03 0.41477E+03 0.30000E+03 0.43756E+03 0.10000E+03 0.40867E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.270596420256239 0.195511953809433 0.060180726949263 1 1 1 + 1 0.141862134791658 0.259695271652816 0.183174849242477 1 1 1 + 1 0.296823333391723 0.201376854201056 0.235892988517576 1 1 1 + 1 0.191117163778243 0.087946320958544 0.179793880276495 1 1 1 + 6 0.221143290056110 0.187638503495871 0.160391554001165 1 1 1 + Force (eV/Angstrom) + 1 0.673213380063840 -0.145546636844871 -0.645709260374845 + 1 0.039694767013441 0.078329676063555 0.483748597101784 + 1 -0.680476111057974 -0.424199075561991 -0.356115976389336 + 1 0.801845271847411 1.186673633335899 0.176496268969734 + 6 -0.825567335040680 -0.687958367359256 0.333604140080453 + Velocity (bohr/fs) + 1 0.033246290240517 0.019011042653531 -0.003352220225146 + 1 0.006448916244732 0.014253182860088 0.037748849552595 + 1 0.033426694330390 0.016745991570540 0.039875080511585 + 1 -0.040443693729879 -0.001692483263358 -0.034100319516835 + 6 0.016739598667356 0.015461852616708 0.016392297857411 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9370000000E+03, Etot,Ep,Ek (eV) = -0.2193411746E+03 -0.2196407675E+03 0.2995929103E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9370000000E+03 0.46355E+03 0.30000E+03 0.43782E+03 0.10000E+03 0.40914E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.272033539677401 0.196587633172695 0.060312370173528 1 1 1 + 1 0.142184398911589 0.260412029191305 0.184940911283685 1 1 1 + 1 0.298917872298400 0.202466034687599 0.238173523254731 1 1 1 + 1 0.188593214232321 0.087288819123520 0.177904898340949 1 1 1 + 6 0.222062270715388 0.188484341626151 0.161245597701492 1 1 1 + Force (eV/Angstrom) + 1 0.776119135709173 -0.177695892717900 -0.854507490545845 + 1 -0.107666589275024 0.116246023246631 0.555388682926445 + 1 -0.204493257789365 -0.188342640340768 0.055208232448805 + 1 0.445246607153489 0.503653416717660 0.189529475670729 + 6 -0.906404945898848 -0.247435234539122 0.048077392940860 + Velocity (bohr/fs) + 1 0.020138252961884 0.021934509202054 0.010216023696167 + 1 0.007063666255792 0.012493403449693 0.028350695536183 + 1 0.041430524611609 0.022285934654262 0.042596547036400 + 1 -0.051722628454603 -0.016980120671649 -0.037410725550972 + 6 0.018054193597247 0.016171831465701 0.016102595410285 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9380000000E+03, Etot,Ep,Ek (eV) = -0.2193413435E+03 -0.2196543709E+03 0.3130274139E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9380000000E+03 0.48434E+03 0.30000E+03 0.43828E+03 0.10000E+03 0.40962E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.272727761162266 0.197833402288825 0.061261944333998 1 1 1 + 1 0.142609721032927 0.261017516530672 0.186175357639355 1 1 1 + 1 0.301208151281836 0.203735495948560 0.240401212906555 1 1 1 + 1 0.185643076527417 0.086149222379772 0.175834499597255 1 1 1 + 6 0.223054063617848 0.189350056429160 0.162095779305917 1 1 1 + Force (eV/Angstrom) + 1 0.737958518467037 -0.210142329732959 -0.814628626161133 + 1 -0.207784536446438 0.118394413596769 0.578966650397697 + 1 0.253841490132463 0.042196234654907 0.433514879430662 + 1 0.001780628549876 -0.303991591961793 0.170856952623039 + 6 -0.786910349442266 0.357100984537419 -0.372774132948827 + Velocity (bohr/fs) + 1 0.006444648411032 0.025442191409303 0.025312006296984 + 1 0.009916665874957 0.010371270978541 0.018091371444156 + 1 0.040984209868686 0.023607710377238 0.038176442816197 + 1 -0.055765627287786 -0.018785899962141 -0.040670128541920 + 6 0.019339447250820 0.016088593390521 0.016349045479298 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9390000000E+03, Etot,Ep,Ek (eV) = -0.2193405838E+03 -0.2196446224E+03 0.3040386695E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9390000000E+03 0.47043E+03 0.30000E+03 0.43860E+03 0.10000E+03 0.41009E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.272715611891381 0.199280318749357 0.062991277551268 1 1 1 + 1 0.143233933628960 0.261509677240810 0.186855619579288 1 1 1 + 1 0.303255454270365 0.204964567153145 0.242213943959287 1 1 1 + 1 0.182691234412438 0.085300605095142 0.173600557305069 1 1 1 + 6 0.224109069665806 0.190187085020951 0.162975906158262 1 1 1 + Force (eV/Angstrom) + 1 0.566796397237593 -0.243563044404237 -0.534978704395857 + 1 -0.246884987886733 0.077555604724637 0.549067948081497 + 1 0.586655891919984 0.234858869292815 0.680128767507176 + 1 -0.419590308927145 -0.946612961907159 0.088362430619404 + 6 -0.487720297324941 0.876145166460335 -0.781008903304518 + Velocity (bohr/fs) + 1 -0.005355801719223 0.029545588589028 0.037518110146811 + 1 0.014028783011333 0.008599061967184 0.007889213273043 + 1 0.033382592643766 0.021101971638019 0.028104439131530 + 1 -0.051986877548746 -0.007475195941815 -0.043014557651118 + 6 0.020306912495018 0.015152539646906 0.017224785435616 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9400000000E+03, Etot,Ep,Ek (eV) = -0.2193399851E+03 -0.2196295231E+03 0.2895379363E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9400000000E+03 0.44799E+03 0.30000E+03 0.43870E+03 0.10000E+03 0.41054E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.272160927519330 0.200960372720254 0.065232690109418 1 1 1 + 1 0.144094463485533 0.261927602055907 0.187010316014197 1 1 1 + 1 0.304741212733868 0.205968832446768 0.243375658647969 1 1 1 + 1 0.180141022356880 0.085358081712231 0.171282034870050 1 1 1 + 6 0.225203254680135 0.190953732162143 0.163918772088159 1 1 1 + Force (eV/Angstrom) + 1 0.288169568020151 -0.279119639270945 -0.066625566743290 + 1 -0.224333114594930 -0.006439661425516 0.470258873765400 + 1 0.722072860394944 0.361312005088232 0.733039235330722 + 1 -0.723975676119252 -1.276710067381609 -0.034132185866104 + 6 -0.078355557911531 1.199777896865980 -1.113991648312922 + Velocity (bohr/fs) + 1 -0.013088275546034 0.034272829596835 0.042959132912295 + 1 0.018290568617103 0.007955875931043 -0.001329771214277 + 1 0.021546202383927 0.015710089540036 0.015323480545024 + 1 -0.041644250581207 0.012632957869125 -0.043505026237257 + 6 0.020736573210388 0.013576880518913 0.018663121455605 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9410000000E+03, Etot,Ep,Ek (eV) = -0.2193398798E+03 -0.2196257186E+03 0.2858387833E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9410000000E+03 0.44227E+03 0.30000E+03 0.43873E+03 0.10000E+03 0.41098E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.271330408462195 0.202907598822921 0.067537876376734 1 1 1 + 1 0.145169724045433 0.262351690887536 0.186714882654888 1 1 1 + 1 0.305535806125976 0.206627251425580 0.243835711297801 1 1 1 + 1 0.178283796739837 0.086637619776681 0.168996183618197 1 1 1 + 6 0.226303734059871 0.191624000173471 0.164951125869117 1 1 1 + Force (eV/Angstrom) + 1 -0.026335783320238 -0.316491715067741 0.461465739475151 + 1 -0.155634251780754 -0.117125396726480 0.351807765369437 + 1 0.674939925879689 0.429854272788665 0.612590019028814 + 1 -0.892648305714602 -1.314477678561039 -0.167787872746660 + 6 0.393841471114793 1.314875995606051 -1.251766365914668 + Velocity (bohr/fs) + 1 -0.015456349796284 0.039659651289775 0.039388123742939 + 1 0.021727065313971 0.009073421677768 -0.008764697315795 + 1 0.008911354630271 0.008554632147654 0.003153355168408 + 1 -0.027023197655952 0.036068149724762 -0.041678823052829 + 6 0.020497114307660 0.011668217606777 0.020458769991716 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9420000000E+03, Etot,Ep,Ek (eV) = -0.2193404502E+03 -0.2196377761E+03 0.2973259269E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9420000000E+03 0.46004E+03 0.30000E+03 0.43895E+03 0.10000E+03 0.41144E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.270525097904863 0.205157769449388 0.069401349600581 1 1 1 + 1 0.146393957049312 0.262887891650842 0.186082700398609 1 1 1 + 1 0.305684349891176 0.206874215722409 0.243709395386423 1 1 1 + 1 0.177281010285087 0.089175370285307 0.166870938204629 1 1 1 + 6 0.227372575835357 0.192188643131472 0.166084035055750 1 1 1 + Force (eV/Angstrom) + 1 -0.289190539812428 -0.338192028897828 0.859494914803403 + 1 -0.059995615354563 -0.243269045468331 0.204300054097656 + 1 0.433149445693373 0.437018133504175 0.309154950667986 + 1 -0.910117929136121 -1.051259918146311 -0.298476522219145 + 6 0.822541009547457 1.190127215882648 -1.068329990571430 + Velocity (bohr/fs) + 1 -0.012602670077516 0.045580734842529 0.027441105849219 + 1 0.023677262598608 0.012332897147952 -0.013794241570949 + 1 -0.001110415137924 0.000714474217129 -0.005183080599566 + 1 -0.010718639002977 0.057464327807860 -0.037461839714363 + 6 0.019573860362152 0.009766879717352 0.022219760592237 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9430000000E+03, Etot,Ep,Ek (eV) = -0.2193419949E+03 -0.2196552090E+03 0.3132141279E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9430000000E+03 0.48463E+03 0.30000E+03 0.43940E+03 0.10000E+03 0.41193E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.269996599302472 0.207731656047773 0.070442117946931 1 1 1 + 1 0.147675617601080 0.263656948509982 0.185254962999323 1 1 1 + 1 0.305418284848902 0.206702868120243 0.243287157670930 1 1 1 + 1 0.177149384841882 0.092719382317159 0.165031393248875 1 1 1 + 6 0.228375342225569 0.192657682206626 0.167302764055507 1 1 1 + Force (eV/Angstrom) + 1 -0.411461272845592 -0.311241308588764 0.919823701265650 + 1 0.021189544581899 -0.348288277916770 0.046225830645132 + 1 0.032878729488452 0.389581365106815 -0.132832799465717 + 1 -0.750800095205320 -0.497533595900482 -0.393511487690352 + 6 1.107298054808882 0.759845890662951 -0.435109960657852 + Velocity (bohr/fs) + 1 -0.006265842620937 0.051454332726463 0.011348611893435 + 1 0.024028232039222 0.017683053418506 -0.016060045036153 + 1 -0.005325262060005 -0.006761447922459 -0.006777771469918 + 1 0.004303017616801 0.071471909158646 -0.031203369327791 + 6 0.018109081348406 0.008286818640451 0.023360895793437 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9440000000E+03, Etot,Ep,Ek (eV) = -0.2193430380E+03 -0.2196537341E+03 0.3106960929E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9440000000E+03 0.48073E+03 0.30000E+03 0.43982E+03 0.10000E+03 0.41241E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.269861949680734 0.210603461503203 0.070602434957929 1 1 1 + 1 0.148936995610881 0.264759385427668 0.184382978431516 1 1 1 + 1 0.305120748426576 0.206158614892070 0.242992066946221 1 1 1 + 1 0.177736422057072 0.096739631391273 0.163568515815752 1 1 1 + 6 0.229289158466506 0.193065682246168 0.168556445790695 1 1 1 + Force (eV/Angstrom) + 1 -0.386504076890357 -0.212664672426506 0.606902741629635 + 1 0.053431575888367 -0.397724348126867 -0.108250641245557 + 1 -0.417325067445161 0.311736673826010 -0.601445550086562 + 1 -0.414359627677289 0.302798552927540 -0.427592240360399 + 6 1.169970024928377 -0.010939081924412 0.530516098039954 + Velocity (bohr/fs) + 1 0.000951106862749 0.056192637466686 -0.002459390693931 + 1 0.023353344518069 0.024430132647108 -0.015499080922879 + 1 -0.001848256697379 -0.013104300855422 -0.000136819256346 + 1 0.014840942431770 0.073233129703253 -0.023777151976162 + 6 0.016380598101548 0.007718386278938 0.023288480994503 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9450000000E+03, Etot,Ep,Ek (eV) = -0.2193413409E+03 -0.2196203734E+03 0.2790325313E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9450000000E+03 0.43174E+03 0.30000E+03 0.43974E+03 0.10000E+03 0.41284E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.270097260117808 0.213678828678735 0.070181827245459 1 1 1 + 1 0.150147229143457 0.266242522400081 0.183614610917180 1 1 1 + 1 0.305222673784157 0.205315968645353 0.243272677344442 1 1 1 + 1 0.178720082545833 0.100470042978159 0.162514927856790 1 1 1 + 6 0.230108990068066 0.193474561031018 0.169767510738190 1 1 1 + Force (eV/Angstrom) + 1 -0.286187236310731 -0.052304716763739 0.088468643724929 + 1 0.024511217767055 -0.371577193541721 -0.249639431248056 + 1 -0.732610410573946 0.239285089525466 -0.914852229213814 + 1 0.025806030915569 1.182932820625955 -0.389825388399188 + 6 0.974118943571782 -1.005605337046376 1.461356335792187 + Velocity (bohr/fs) + 1 0.007035054276120 0.058589070716754 -0.008748460967677 + 1 0.022648415156644 0.031387841231548 -0.012262255445740 + 1 0.008551977168800 -0.018087845857513 0.013576864525858 + 1 0.018355094619533 0.059795894273406 -0.016384272403404 + 6 0.014753199950754 0.008489959908548 0.021776617651582 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9460000000E+03, Etot,Ep,Ek (eV) = -0.2193386072E+03 -0.2195819645E+03 0.2433573128E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9460000000E+03 0.37654E+03 0.30000E+03 0.43910E+03 0.10000E+03 0.41322E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.270606507760484 0.216804261706731 0.069676537723423 1 1 1 + 1 0.151334000642619 0.268081331482041 0.183085197204856 1 1 1 + 1 0.306025850711356 0.204244279728488 0.244428980406109 1 1 1 + 1 0.179679041611541 0.103068156299497 0.161834479101894 1 1 1 + 6 0.230850569906185 0.193964220906790 0.170861183748033 1 1 1 + Force (eV/Angstrom) + 1 -0.187571097964700 0.133873333403726 -0.417845239338037 + 1 -0.049136010148077 -0.270011278393519 -0.373864545843119 + 1 -0.733058832521070 0.200015887689880 -0.903723962711088 + 1 0.377239955384895 1.791777868469918 -0.310560684944145 + 6 0.599441013762098 -1.860701368287272 1.999689928997908 + Velocity (bohr/fs) + 1 0.011319814218481 0.057851348726771 -0.005769516766109 + 1 0.022871126434419 0.037190488668312 -0.006623167599341 + 1 0.021807766897901 -0.022060966948230 0.030024411419589 + 1 0.014709870520899 0.032892048412320 -0.010049848343427 + 6 0.013558842532592 0.010665532984292 0.019149627646093 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9470000000E+03, Etot,Ep,Ek (eV) = -0.2193389936E+03 -0.2195778896E+03 0.2388959990E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9470000000E+03 0.36964E+03 0.30000E+03 0.43841E+03 0.10000E+03 0.41359E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.271295297660496 0.219801551749281 0.069571207887618 1 1 1 + 1 0.152567804921746 0.270178594211472 0.182913645045976 1 1 1 + 1 0.307530708435752 0.202981136454483 0.246450324201847 1 1 1 + 1 0.180276908196146 0.103951187464570 0.161451297713984 1 1 1 + 6 0.231543996162328 0.194603352430006 0.171794220046815 1 1 1 + Force (eV/Angstrom) + 1 -0.134979440570365 0.305257536465284 -0.766740922677382 + 1 -0.129680213223260 -0.118849861476257 -0.478836773763711 + 1 -0.409063500057518 0.184807046967338 -0.566361715554530 + 1 0.425049819073057 1.772109365134666 -0.255716047089403 + 6 0.253427434962587 -2.147350102118962 2.060618885658255 + Velocity (bohr/fs) + 1 0.014237022269324 0.053879766119054 0.004944104437076 + 1 0.024488374164989 0.040707422334087 0.001088824344057 + 1 0.032137337199589 -0.025541378322613 0.043320144223329 + 1 0.007453810122467 0.000659578494941 -0.004928334520521 + 6 0.012911501607511 0.013707708774127 0.016067787688096 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9480000000E+03, Etot,Ep,Ek (eV) = -0.2193416505E+03 -0.2196031664E+03 0.2615158842E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9480000000E+03 0.40464E+03 0.30000E+03 0.43807E+03 0.10000E+03 0.41399E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.272113289307029 0.222506650576017 0.070199799202478 1 1 1 + 1 0.153925738549513 0.272389619522905 0.183200433410716 1 1 1 + 1 0.309427120002884 0.201541096661003 0.249013787023294 1 1 1 + 1 0.180467918901435 0.103137963081131 0.161312886638930 1 1 1 + 6 0.232217064387430 0.195414982325544 0.172561725162118 1 1 1 + Force (eV/Angstrom) + 1 -0.139947603696051 0.432981812585769 -0.902319308668728 + 1 -0.182045263269240 0.044434134097502 -0.561060497747167 + 1 0.072271658163870 0.160496078937563 -0.066458749369226 + 1 0.156839774748323 1.122616548442612 -0.258225352553625 + 6 0.095363669603343 -1.762816920230618 1.783334841234172 + Velocity (bohr/fs) + 1 0.016723514434461 0.047202989877162 0.020039400716342 + 1 0.027307678308169 0.041380452241290 0.010493851867119 + 1 0.035183346290420 -0.028664365075157 0.049043492147031 + 1 0.002191090625836 -0.025520869934700 -0.000280151338099 + 6 0.012646763526711 0.016675588687207 0.013150164735511 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9490000000E+03, Etot,Ep,Ek (eV) = -0.2193424718E+03 -0.2196195831E+03 0.2771113483E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9490000000E+03 0.42877E+03 0.30000E+03 0.43798E+03 0.10000E+03 0.41442E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.273065238204701 0.224797301052977 0.071692086722533 1 1 1 + 1 0.155457925129145 0.274558112670134 0.184024266498021 1 1 1 + 1 0.311254353446152 0.199947430703263 0.251640863877024 1 1 1 + 1 0.180508803241287 0.101250174911386 0.161421647773252 1 1 1 + 6 0.232882471971742 0.196368220731561 0.173185973545733 1 1 1 + Force (eV/Angstrom) + 1 -0.200709376326809 0.498000554303742 -0.816884922656930 + 1 -0.187294091508874 0.188274890032561 -0.615278476642935 + 1 0.518635231305450 0.107219841550703 0.406322926349881 + 1 -0.229419312122708 0.201552880953736 -0.288087678268293 + 6 0.101696387460356 -0.991039246628631 1.311038485897482 + Velocity (bohr/fs) + 1 0.019804480565263 0.038783009342586 0.035588208811482 + 1 0.030648053258851 0.039275787831864 0.021132883946234 + 1 0.029839072667169 -0.031085638473533 0.045969696276827 + 1 0.002847513683496 -0.037496908597226 0.004660806996778 + 6 0.012497191761187 0.018765809988347 0.010801485410902 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9500000000E+03, Etot,Ep,Ek (eV) = -0.2193411991E+03 -0.2196126838E+03 0.2714847509E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9500000000E+03 0.42006E+03 0.30000E+03 0.43780E+03 0.10000E+03 0.41484E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.274209305263888 0.226611267517077 0.073966293016798 1 1 1 + 1 0.157169388816710 0.276546389893251 0.185437041526732 1 1 1 + 1 0.312585151451482 0.198251134369138 0.253879010153517 1 1 1 + 1 0.180769286771111 0.099169461181085 0.161806165208136 1 1 1 + 6 0.233539710202909 0.197401070122663 0.173704905146284 1 1 1 + Force (eV/Angstrom) + 1 -0.311919338202724 0.488921562210587 -0.526766677100275 + 1 -0.141633357072558 0.287319710897895 -0.636523730280926 + 1 0.809181720377398 0.027584934892342 0.730549981796538 + 1 -0.534726496461298 -0.621867127525692 -0.298522329534907 + 6 0.179553025140413 -0.176678273895672 0.730511034849086 + Velocity (bohr/fs) + 1 0.024440791575346 0.029857099136619 0.047740447905986 + 1 0.033622935289750 0.034974420346717 0.032454419767213 + 1 0.017830045123496 -0.032304838357427 0.035687602762143 + 1 0.009758592843193 -0.033695507088016 0.009966218809886 + 6 0.012283718915282 0.019652126443246 0.009251916356805 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9510000000E+03, Etot,Ep,Ek (eV) = -0.2193396997E+03 -0.2196007716E+03 0.2610718413E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9510000000E+03 0.40395E+03 0.30000E+03 0.43746E+03 0.10000E+03 0.41524E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.275651940187183 0.227957240340940 0.076744718134338 1 1 1 + 1 0.159016423351378 0.278259645910909 0.187459094363287 1 1 1 + 1 0.313141404155067 0.196528433852638 0.255417877094058 1 1 1 + 1 0.181541608229452 0.097683996020797 0.162476426947401 1 1 1 + 6 0.234182524794190 0.198448112222555 0.174165154203942 1 1 1 + Force (eV/Angstrom) + 1 -0.455459176243069 0.407081041419133 -0.088034387278713 + 1 -0.058913698897228 0.334085178099442 -0.618768089599270 + 1 0.898879884938239 -0.062620053132595 0.856418774777066 + 1 -0.677308590311163 -1.170500883902146 -0.267674813117971 + 6 0.291336992508144 0.498823966108184 0.118969036756626 + Velocity (bohr/fs) + 1 0.031381107938022 0.021753482194122 0.053300824964473 + 1 0.035436720778700 0.029354317049885 0.043807516307503 + 1 0.002382013044578 -0.031987974124439 0.021334757300660 + 1 0.020720467311283 -0.017484991933532 0.015087012811386 + 6 0.011926305787745 0.019407612660705 0.008607147264675 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9520000000E+03, Etot,Ep,Ek (eV) = -0.2193391533E+03 -0.2196070245E+03 0.2678712672E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9520000000E+03 0.41447E+03 0.30000E+03 0.43723E+03 0.10000E+03 0.41566E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.277530538697163 0.228913556923046 0.079607409393020 1 1 1 + 1 0.160919849828103 0.279653117016768 0.190073429383929 1 1 1 + 1 0.312837252855224 0.194865672984708 0.256136983625254 1 1 1 + 1 0.182962246590223 0.097318929329090 0.163402905879510 1 1 1 + 6 0.234801936048980 0.199455083389374 0.174615846382554 1 1 1 + Force (eV/Angstrom) + 1 -0.589534260186564 0.277163642447050 0.379680997722623 + 1 0.037862747957067 0.334190876392377 -0.557161723077108 + 1 0.780946129695488 -0.143828814265360 0.770225194164172 + 1 -0.649001477962536 -1.399158533910809 -0.193864898381595 + 6 0.415736842249540 0.936327033018529 -0.393155671773940 + Velocity (bohr/fs) + 1 0.040832226140073 0.015565043912213 0.050663117881880 + 1 0.035627109558826 0.023310302071014 0.054442847850725 + 1 -0.012810651014085 -0.030120811537156 0.006623081717660 + 1 0.032715866316518 0.005755493652426 0.019261265219350 + 6 0.011389625329022 0.018318309876912 0.008815259348341 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9530000000E+03, Etot,Ep,Ek (eV) = -0.2193403118E+03 -0.2196387019E+03 0.2983900995E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9530000000E+03 0.46169E+03 0.30000E+03 0.43748E+03 0.10000E+03 0.41612E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.279973436894033 0.229604573645224 0.082106671615254 1 1 1 + 1 0.162787034243493 0.280726702036872 0.193221077236602 1 1 1 + 1 0.311785583240967 0.193340584446168 0.256118833875936 1 1 1 + 1 0.185004106405858 0.098293131236201 0.164514951467951 1 1 1 + 6 0.235387950826628 0.200386838647526 0.175098121074600 1 1 1 + Force (eV/Angstrom) + 1 -0.643094423087921 0.149780060954249 0.700688210252007 + 1 0.123663160003872 0.303723143742460 -0.452358998841897 + 1 0.470490699470938 -0.201500520327349 0.482554217481639 + 1 -0.459067656800040 -1.302237879814381 -0.081176313640478 + 6 0.502252471222277 1.053776008581663 -0.645179181235488 + Velocity (bohr/fs) + 1 0.051980352988284 0.011703684342096 0.040892054513951 + 1 0.034166238709676 0.017540887071013 0.063573144116388 + 1 -0.024128882289548 -0.026997587748285 -0.004707292127571 + 1 0.042737453059173 0.030187433535172 0.021748789939254 + 6 0.010692856615997 0.016807789531268 0.009603372269268 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9540000000E+03, Etot,Ep,Ek (eV) = -0.2193426302E+03 -0.2196780167E+03 0.3353864161E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9540000000E+03 0.51893E+03 0.30000E+03 0.43829E+03 0.10000E+03 0.41664E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.283031902337960 0.230152221529988 0.083935238062272 1 1 1 + 1 0.164535848807998 0.281509564555351 0.196801721199336 1 1 1 + 1 0.310283561929911 0.192008371348817 0.255638785281679 1 1 1 + 1 0.187485383830422 0.100513829704176 0.165704698678611 1 1 1 + 6 0.235933619256610 0.201233943225711 0.175632223532649 1 1 1 + Force (eV/Angstrom) + 1 -0.545919357671823 0.072485021454033 0.735326935220670 + 1 0.183053874637074 0.255301285580945 -0.308510821575668 + 1 0.004214596790482 -0.222039331011130 0.026298028880024 + 1 -0.115230381366022 -0.865711608769982 0.066255229419364 + 6 0.466972962906708 0.760318565166785 -0.513134988125343 + Velocity (bohr/fs) + 1 0.062734018412464 0.009693476916099 0.027904462050052 + 1 0.031392231861482 0.012484964444914 0.070454594619761 + 1 -0.028422206735140 -0.023167013259745 -0.009309448045578 + 1 0.047931513091223 0.049794778575244 0.021883739045880 + 6 0.009957198860010 0.015430862454987 0.010482551428785 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9550000000E+03, Etot,Ep,Ek (eV) = -0.2193438951E+03 -0.2196900325E+03 0.3461373650E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9550000000E+03 0.53557E+03 0.30000E+03 0.43926E+03 0.10000E+03 0.41717E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.286612919469559 0.230630487060455 0.085059952693832 1 1 1 + 1 0.166109444982126 0.282048053768926 0.200677670408556 1 1 1 + 1 0.308777506424729 0.190888693354899 0.255133564326009 1 1 1 + 1 0.190076959286019 0.103563183642676 0.166831026665417 1 1 1 + 6 0.236441775370393 0.202019970797958 0.176207546539758 1 1 1 + Force (eV/Angstrom) + 1 -0.287527359376527 0.057117988821531 0.481477736872546 + 1 0.207577156048663 0.202552671071428 -0.137843298394885 + 1 -0.508817376917282 -0.205849188365336 -0.484453824229667 + 1 0.355181392250231 -0.118342372149322 0.238871444100995 + 6 0.225355414948597 0.061189872638842 -0.091658396989527 + Velocity (bohr/fs) + 1 0.070271868090111 0.008521322788853 0.016899450550599 + 1 0.027859290968557 0.008344046700605 0.074491505666999 + 1 -0.023858483793151 -0.019297108595325 -0.005165800415026 + 1 0.045761350784447 0.058694748820649 0.019124115724328 + 6 0.009431710441191 0.014807324284609 0.010941599374560 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9560000000E+03, Etot,Ep,Ek (eV) = -0.2193419672E+03 -0.2196573269E+03 0.3153597372E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9560000000E+03 0.48795E+03 0.30000E+03 0.43975E+03 0.10000E+03 0.41766E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.290469156566859 0.231054079494913 0.085723798883116 1 1 1 + 1 0.167484349185195 0.282392660427096 0.204685562636830 1 1 1 + 1 0.307758488749016 0.189966053328723 0.255092060510778 1 1 1 + 1 0.192328556623343 0.106725814396553 0.167728707921717 1 1 1 + 6 0.236931828501233 0.202801082938194 0.176790232540109 1 1 1 + Force (eV/Angstrom) + 1 0.066116036035274 0.072443096132267 0.083837759631900 + 1 0.201556956134144 0.151647055824876 0.045973460931818 + 1 -0.887876108304552 -0.170650442607791 -0.857189412944895 + 1 0.860965083760407 0.773853833145946 0.412769433338519 + 6 -0.240430426452422 -0.826234003907574 0.327281055263397 + Velocity (bohr/fs) + 1 0.072274353957698 0.007349547842143 0.011786630323546 + 1 0.024159004708443 0.005140597406733 0.075322393845621 + 1 -0.011226523858582 -0.015891974753037 0.006968274668586 + 1 0.034762292134801 0.052766179238581 0.013230552431710 + 6 0.009443152618360 0.015388005134515 0.010762757971990 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9570000000E+03, Etot,Ep,Ek (eV) = -0.2193389676E+03 -0.2196121464E+03 0.2731788280E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9570000000E+03 0.42268E+03 0.30000E+03 0.43958E+03 0.10000E+03 0.41809E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.294262107675621 0.231408329705814 0.086307395925395 1 1 1 + 1 0.168666323926961 0.282592111168301 0.208649449263799 1 1 1 + 1 0.307589342308528 0.189206759180529 0.255871054756470 1 1 1 + 1 0.193756041843697 0.109147715552113 0.168231288031704 1 1 1 + 6 0.237441195602896 0.203648567124930 0.177346627788305 1 1 1 + Force (eV/Angstrom) + 1 0.407735285152965 0.074345659312438 -0.282393765831468 + 1 0.173429005452050 0.099449720589712 0.219158070776291 + 1 -0.962239674405140 -0.146597103963880 -0.908694978486363 + 1 1.198660988724265 1.404274181705590 0.534942338298635 + 6 -0.822930714686987 -1.438261007849477 0.443140695576245 + Velocity (bohr/fs) + 1 0.067988753024117 0.006021962586508 0.013582408381953 + 1 0.020767560778259 0.002869630689318 0.072924494147968 + 1 0.005506273056977 -0.013022727964077 0.022939266956916 + 1 0.016134644549199 0.033066777682630 0.004659267997790 + 6 0.010250260896114 0.017106793416511 0.010177995421990 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9580000000E+03, Etot,Ep,Ek (eV) = -0.2193394228E+03 -0.2196016192E+03 0.2621964490E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9580000000E+03 0.40569E+03 0.30000E+03 0.43924E+03 0.10000E+03 0.41849E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.297664776303306 0.231691416567771 0.087161299079465 1 1 1 + 1 0.169682293162206 0.282696369059861 0.212403558717378 1 1 1 + 1 0.308341247592511 0.188587787156854 0.257519847971394 1 1 1 + 1 0.194036173862882 0.110225451432541 0.168221823610284 1 1 1 + 6 0.238016669395162 0.204611587982926 0.177867425185633 1 1 1 + Force (eV/Angstrom) + 1 0.665372311423781 0.039523238561969 -0.511326483985174 + 1 0.134162254478517 0.045587961728469 0.375032345801874 + 1 -0.710394810160103 -0.149354312604333 -0.614276634439092 + 1 1.184848925668039 1.377462588188076 0.556248880982228 + 6 -1.277811083839785 -1.319307180850545 0.199118784185081 + Velocity (bohr/fs) + 1 0.058283365042526 0.004992110746457 0.020760964379404 + 1 0.017985647271267 0.001557882470091 0.067550523684772 + 1 0.020633895558094 -0.010346087401044 0.036713310152159 + 1 -0.005422269735017 0.007908224429816 -0.005209671686367 + 6 0.011844757844908 0.019199832202172 0.009690510105359 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9590000000E+03, Etot,Ep,Ek (eV) = -0.2193425850E+03 -0.2196201966E+03 0.2776115566E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9590000000E+03 0.42954E+03 0.30000E+03 0.43914E+03 0.10000E+03 0.41892E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.300430553383954 0.231936671953847 0.088504641769618 1 1 1 + 1 0.170569842857982 0.282756990348316 0.215798688804360 1 1 1 + 1 0.309773139767866 0.188111776446082 0.259756624168626 1 1 1 + 1 0.193182173528921 0.109984685981137 0.167679920125404 1 1 1 + 6 0.238694790786382 0.205680589854946 0.178372227209809 1 1 1 + Force (eV/Angstrom) + 1 0.792514753199756 -0.038080542838341 -0.556037864855393 + 1 0.091057324254708 -0.008388693361047 0.502250037770983 + 1 -0.279265347847344 -0.167785821763383 -0.135189217605999 + 1 0.821558655341239 0.705230731928929 0.466126740247222 + 6 -1.426633016539629 -0.494357909337888 -0.274177834445755 + Velocity (bohr/fs) + 1 0.045097958806795 0.004979062733581 0.030414409342669 + 1 0.015948718821940 0.001221445254206 0.059616215951651 + 1 0.029584569128969 -0.007477812068364 0.043491621009574 + 1 -0.023568599222405 -0.010928047704390 -0.014456230091698 + 6 0.013897474589662 0.020576433293495 0.009747481136594 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9600000000E+03, Etot,Ep,Ek (eV) = -0.2193433587E+03 -0.2196234351E+03 0.2800763631E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9600000000E+03 0.43335E+03 0.30000E+03 0.43909E+03 0.10000E+03 0.41935E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.302437738712964 0.232218377873592 0.090380221539490 1 1 1 + 1 0.171370232870197 0.282825641258383 0.218713067290977 1 1 1 + 1 0.311472343546620 0.187796369610403 0.262122802910066 1 1 1 + 1 0.191541780743700 0.109068876672085 0.166691842106938 1 1 1 + 6 0.239487514762905 0.206789303898083 0.178899054161417 1 1 1 + Force (eV/Angstrom) + 1 0.773901450945445 -0.151752369845839 -0.415496373057758 + 1 0.047531355595738 -0.057677458301204 0.597612807489471 + 1 0.151205770707789 -0.180284225454071 0.331290375570451 + 1 0.305773514103679 -0.192467421724979 0.308334859130906 + 6 -1.273799626224264 0.583357827963557 -0.820083647942009 + Velocity (bohr/fs) + 1 0.030930994515071 0.006695947485076 0.039201148665385 + 1 0.014695296600258 0.001818960020087 0.049668848442707 + 1 0.030742764155137 -0.004329800756365 0.041718045062711 + 1 -0.033764404492533 -0.015565576023200 -0.021460607213607 + 6 0.015947146573307 0.020508880918048 0.010578043272347 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9610000000E+03, Etot,Ep,Ek (eV) = -0.2193415456E+03 -0.2195962950E+03 0.2547493566E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9610000000E+03 0.39417E+03 0.30000E+03 0.43864E+03 0.10000E+03 0.41975E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.303704148864101 0.232645340516436 0.092653512670779 1 1 1 + 1 0.172125126070960 0.282949500786266 0.221055413339581 1 1 1 + 1 0.313026813804646 0.187653530068681 0.264171871912804 1 1 1 + 1 0.189608702851063 0.108337296360652 0.165408627272488 1 1 1 + 6 0.240382564094744 0.207851156334581 0.179491759096451 1 1 1 + Force (eV/Angstrom) + 1 0.617367675579788 -0.289085679966942 -0.118066479133017 + 1 0.005052337135430 -0.098356178973072 0.659818784040893 + 1 0.469985457609712 -0.172736005081477 0.664153716096140 + 1 -0.171976344359931 -0.933783948155621 0.136567529807339 + 6 -0.915213117321872 1.499390598492256 -1.342769577146167 + Velocity (bohr/fs) + 1 0.018348093506066 0.010682970150957 0.044026791974216 + 1 0.014219719741899 0.003230157734795 0.038296399403074 + 1 0.025124593245887 -0.001137019050572 0.032715060502332 + 1 -0.034974491390943 -0.005379545708664 -0.025484388530929 + 6 0.017608642594810 0.018928041229220 0.012219683796905 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9620000000E+03, Etot,Ep,Ek (eV) = -0.2193395797E+03 -0.2195635661E+03 0.2239864053E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9620000000E+03 0.34657E+03 0.30000E+03 0.43772E+03 0.10000E+03 0.42009E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.304379617301494 0.233349014742823 0.095039816533823 1 1 1 + 1 0.172875183196103 0.283167506430408 0.222766183653942 1 1 1 + 1 0.314131415981235 0.187676032696471 0.265585215802771 1 1 1 + 1 0.187840239983928 0.108499530073529 0.163994690579252 1 1 1 + 6 0.241351133237306 0.208792561510309 0.180192329798800 1 1 1 + Force (eV/Angstrom) + 1 0.365858546714360 -0.431988493764729 0.269630698814643 + 1 -0.025362818375584 -0.140185941611692 0.682835954758693 + 1 0.627774189343007 -0.135568666357956 0.809003489197207 + 1 -0.513794053438620 -1.361744426556374 -0.009727967510398 + 6 -0.447538323168117 2.076493357143551 -1.755322521874118 + Velocity (bohr/fs) + 1 0.009455609666160 0.017204501302070 0.042656016517188 + 1 0.014403411574067 0.005387577771343 0.026153176107534 + 1 0.015196247460061 0.001651346684982 0.019391548227460 + 1 -0.028772254263783 0.015381646897186 -0.026631549512208 + 6 0.018642992944458 0.016213887561928 0.014571185729430 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9630000000E+03, Etot,Ep,Ek (eV) = -0.2193386308E+03 -0.2195574734E+03 0.2188425911E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9630000000E+03 0.33861E+03 0.30000E+03 0.43672E+03 0.10000E+03 0.42043E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.304704887493765 0.234466186518435 0.097168031038551 1 1 1 + 1 0.173649517503140 0.283519697461727 0.223823346296130 1 1 1 + 1 0.314635115373359 0.187828301075202 0.266224184993120 1 1 1 + 1 0.186563578599864 0.109965219760765 0.162590065455150 1 1 1 + 6 0.242355653495721 0.209567160293409 0.181033906980542 1 1 1 + Force (eV/Angstrom) + 1 0.106916860932209 -0.550172866104065 0.625908869659597 + 1 -0.038359933603029 -0.191036408273006 0.661000906665073 + 1 0.611809607685429 -0.065144823410664 0.752718569683308 + 1 -0.692923573348641 -1.460417178477352 -0.112627146668655 + 6 0.019076658427184 2.273490536665926 -1.933572162396407 + Velocity (bohr/fs) + 1 0.005179739498060 0.026087354324881 0.034556587352177 + 1 0.014979732190173 0.008383215323496 0.013999261471493 + 1 0.003985217248149 0.003466637432674 0.005267038672970 + 1 -0.017858471909101 0.040905810001592 -0.025524946727522 + 6 0.018968202266986 0.012912179541053 0.017371116364703 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9640000000E+03, Etot,Ep,Ek (eV) = -0.2193397003E+03 -0.2195921922E+03 0.2524919455E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9640000000E+03 0.39067E+03 0.30000E+03 0.43626E+03 0.10000E+03 0.42082E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.304927817321410 0.236109981421903 0.098697128234883 1 1 1 + 1 0.174460569775498 0.284054747730674 0.224247801681327 1 1 1 + 1 0.314553193210693 0.188042925801877 0.266142655169462 1 1 1 + 1 0.185950180713590 0.112828814560897 0.161293246556898 1 1 1 + 6 0.243358641310720 0.210159127740950 0.182030809579620 1 1 1 + Force (eV/Angstrom) + 1 -0.041852653526487 -0.598790166798395 0.790562649565347 + 1 -0.039305106180249 -0.243924686978441 0.598526921152981 + 1 0.428345955445566 0.038392621361067 0.504741898994944 + 1 -0.700212594161216 -1.255391968224672 -0.156663311989351 + 6 0.358351923936267 2.064357577789557 -1.743164788064318 + Velocity (bohr/fs) + 1 0.004591286505460 0.036478793213578 0.021745751138915 + 1 0.015682149493067 0.012317085701247 0.002607853674567 + 1 -0.005422146313157 0.003708589405692 -0.006105671537047 + 1 -0.005258685028454 0.065468101366204 -0.023089432908261 + 6 0.018681727878087 0.009619682772681 0.020161819083686 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9650000000E+03, Etot,Ep,Ek (eV) = -0.2193426271E+03 -0.2196497801E+03 0.3071530395E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9650000000E+03 0.47525E+03 0.30000E+03 0.43665E+03 0.10000E+03 0.42130E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.305190808331034 0.238326935726709 0.099469502224874 1 1 1 + 1 0.175309244728350 0.284823281672721 0.224099349642799 1 1 1 + 1 0.314061260120991 0.188220801274647 0.265577988546472 1 1 1 + 1 0.186007023344834 0.116894065214530 0.160146385114681 1 1 1 + 6 0.244332842425526 0.210585263672844 0.183167742017489 1 1 1 + Force (eV/Angstrom) + 1 -0.029398027959620 -0.545550477764246 0.683989492335568 + 1 -0.029949719231456 -0.297997157665317 0.492149665753278 + 1 0.090013972570609 0.174792917917229 0.082623818221410 + 1 -0.516092880058127 -0.750236528931163 -0.122673492709029 + 6 0.486712315842605 1.424608694526725 -1.142499131341767 + Velocity (bohr/fs) + 1 0.005235691139237 0.046828426348236 0.008409622793643 + 1 0.016308503227177 0.017218329318145 -0.007256431577099 + 1 -0.010110291501538 0.001780499084311 -0.011417918128960 + 1 0.005741811631050 0.083607384671930 -0.020563058036082 + 6 0.018040310473622 0.006971501030614 0.022352084597500 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9660000000E+03, Etot,Ep,Ek (eV) = -0.2193444563E+03 -0.2196873193E+03 0.3428630812E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9660000000E+03 0.53050E+03 0.30000E+03 0.43759E+03 0.10000E+03 0.42183E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.305481939008008 0.241066088628908 0.099587164381428 1 1 1 + 1 0.176186587425091 0.285877057226869 0.223479814037050 1 1 1 + 1 0.313483166039524 0.188231365709684 0.264934234756034 1 1 1 + 1 0.186557867886213 0.121677439083318 0.159116946218022 1 1 1 + 6 0.245267945545930 0.210896959634862 0.184396452335613 1 1 1 + Force (eV/Angstrom) + 1 0.104732319567959 -0.390625839915969 0.347832450349321 + 1 -0.028816145414687 -0.330887024773461 0.354657283904536 + 1 -0.330208372668007 0.323781668507149 -0.426464486181306 + 1 -0.140527191942804 0.007436946889818 0.006814036376374 + 6 0.391029757826826 0.394649972313217 -0.286224799254134 + Velocity (bohr/fs) + 1 0.004554353563481 0.055295381955715 -0.000922369928822 + 1 0.016839992817116 0.022906076758872 -0.014915113724308 + 1 -0.007937927936704 -0.002728703734163 -0.008308158122558 + 1 0.011680407700632 0.090325404523129 -0.019515203209007 + 6 0.017374090065538 0.005590654324285 0.023436509132491 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9670000000E+03, Etot,Ep,Ek (eV) = -0.2193428982E+03 -0.2196789813E+03 0.3360831725E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9670000000E+03 0.52001E+03 0.30000E+03 0.43842E+03 0.10000E+03 0.42235E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.305672820354060 0.244179146923960 0.099371882795646 1 1 1 + 1 0.177091512813683 0.287247556434052 0.222520801987308 1 1 1 + 1 0.313221146008182 0.187932007708489 0.264698690958252 1 1 1 + 1 0.187243224458135 0.126453694338168 0.158080984954721 1 1 1 + 6 0.246171636929288 0.211176953045073 0.185648155323604 1 1 1 + Force (eV/Angstrom) + 1 0.260338211735067 -0.169356507857066 -0.079744540119098 + 1 -0.053720870766905 -0.317117624324665 0.200652564064241 + 1 -0.675018572722603 0.440297019995777 -0.839069267245752 + 1 0.339195083030365 0.846853800034795 0.208423146365662 + 6 0.122713834663838 -0.796591078613466 0.512729646364885 + Velocity (bohr/fs) + 1 0.001252586659356 0.060359968177374 -0.003347007672752 + 1 0.017586473195636 0.028766753314918 -0.019937440974369 + 1 0.001153534602270 -0.009639175847158 0.003137568401036 + 1 0.009883617734146 0.082599037498577 -0.021461848981751 + 6 0.016984150382677 0.005895734114690 0.023264588295833 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9680000000E+03, Etot,Ep,Ek (eV) = -0.2193396742E+03 -0.2196502224E+03 0.3105481940E+00, SCF = 9 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9680000000E+03 0.48050E+03 0.30000E+03 0.43884E+03 0.10000E+03 0.42283E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.305614507070912 0.247454312548155 0.099232932344557 1 1 1 + 1 0.178047859591328 0.288921599282713 0.221369726156507 1 1 1 + 1 0.313605250884172 0.187211199272093 0.265266300694983 1 1 1 + 1 0.187603904938989 0.130419344736823 0.156845521942026 1 1 1 + 6 0.247065470610951 0.211520937261595 0.186858670323968 1 1 1 + Force (eV/Angstrom) + 1 0.337991748161684 0.060392700418502 -0.443814948609739 + 1 -0.095291251646898 -0.255820609674301 0.033970440615496 + 1 -0.767443431984472 0.464858522122157 -0.952439557001855 + 1 0.710950361952155 1.452304155154285 0.382088365892166 + 6 -0.193963115700305 -1.720157859463999 0.987819375329356 + Velocity (bohr/fs) + 1 -0.004158822616221 0.061345457452183 0.001388163325726 + 1 0.018934167002482 0.033948515021000 -0.022059415785737 + 1 0.014199433679907 -0.017825573695766 0.019340312904227 + 1 0.000385903792721 0.061805018280696 -0.026802546738752 + 6 0.017038229737549 0.007805987200272 0.022125647356834 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9690000000E+03, Etot,Ep,Ek (eV) = -0.2193399814E+03 -0.2196464103E+03 0.3064288628E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9690000000E+03 0.47413E+03 0.30000E+03 0.43919E+03 0.10000E+03 0.42330E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.305232669523715 0.250671670536325 0.099518799674978 1 1 1 + 1 0.179095418749830 0.290840512531092 0.220186133964406 1 1 1 + 1 0.314723949349748 0.186045430235106 0.266745581525480 1 1 1 + 1 0.187284066756659 0.132994855774005 0.155244325570308 1 1 1 + 6 0.247974885506742 0.212003103151706 0.187989832994116 1 1 1 + Force (eV/Angstrom) + 1 0.301425156381187 0.255318025936981 -0.660280664023263 + 1 -0.140796094918572 -0.150194471302839 -0.136241835217701 + 1 -0.538843039332092 0.364476809185605 -0.689463184439303 + 1 0.716018204812591 1.504451458224361 0.373351782447473 + 6 -0.345126756207421 -1.973481639704179 1.119249691244175 + Velocity (bohr/fs) + 1 -0.009941829986938 0.058490109955804 0.011373812783021 + 1 0.021069385598708 0.037620592173218 -0.021134453957865 + 1 0.026013735488667 -0.025326239223492 0.034189991710489 + 1 -0.012519869703027 0.035063561518923 -0.033634890261336 + 6 0.017447407655790 0.010609519226674 0.020526347909417 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9700000000E+03, Etot,Ep,Ek (eV) = -0.2193431884E+03 -0.2196630328E+03 0.3198444212E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9700000000E+03 0.49489E+03 0.30000E+03 0.43975E+03 0.10000E+03 0.42380E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.304562309098623 0.253644639195793 0.100436684849197 1 1 1 + 1 0.180277747331659 0.292903191288708 0.219132951877616 1 1 1 + 1 0.316358426081172 0.184530785546283 0.268884813584220 1 1 1 + 1 0.186278858993510 0.134130312272971 0.153285758460088 1 1 1 + 6 0.248912024714294 0.212643800419779 0.189031085430357 1 1 1 + Force (eV/Angstrom) + 1 0.149937400000244 0.386208673521804 -0.694149905623366 + 1 -0.169995280824575 -0.017788508433571 -0.302976894954656 + 1 -0.107101051126080 0.166354441597602 -0.186191724216332 + 1 0.326177537053670 1.020960813183397 0.131968864109916 + 6 -0.203414941667170 -1.558847603501130 1.057289697522692 + Velocity (bohr/fs) + 1 -0.014024038279955 0.052688021200996 0.023623538919041 + 1 0.023880241558112 0.039139862000257 -0.017162076724955 + 1 0.031855775962810 -0.030127177412764 0.042109580252773 + 1 -0.021945685026524 0.012223255490272 -0.038205105723041 + 6 0.017863759662572 0.013290614163890 0.018874319365617 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9710000000E+03, Etot,Ep,Ek (eV) = -0.2193441093E+03 -0.2196561514E+03 0.3120420754E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9710000000E+03 0.48281E+03 0.30000E+03 0.44018E+03 0.10000E+03 0.42428E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.303748429231852 0.256247930555297 0.102019007361245 1 1 1 + 1 0.181622794673399 0.294982897130953 0.218369777986283 1 1 1 + 1 0.318095419483293 0.182856907093376 0.271202267569610 1 1 1 + 1 0.184961435478944 0.134288509423135 0.151200871314333 1 1 1 + 6 0.249865504408806 0.213409721177974 0.189987404929154 1 1 1 + Force (eV/Angstrom) + 1 -0.094651396740154 0.438720978007589 -0.550303993521682 + 1 -0.170028596771456 0.118749951273628 -0.458201945808935 + 1 0.337518973365592 -0.065242644219640 0.339602644173887 + 1 -0.225028913799156 0.330298299652471 -0.227814351806785 + 6 0.150625792930605 -0.827829025045624 0.897059645072204 + Velocity (bohr/fs) + 1 -0.014524055345627 0.045227201474110 0.034878615255221 + 1 0.026955481790874 0.038226747623777 -0.010277831383151 + 1 0.029771832712031 -0.031041651624111 0.040722102889319 + 1 -0.022860492298060 0.000002212609234 -0.037338261012081 + 6 0.017903827478926 0.015102140266072 0.017390936654885 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9720000000E+03, Etot,Ep,Ek (eV) = -0.2193421088E+03 -0.2196113103E+03 0.2692015381E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9720000000E+03 0.41653E+03 0.30000E+03 0.43994E+03 0.10000E+03 0.42470E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.303025149279540 0.258431280060289 0.104128078515755 1 1 1 + 1 0.183130592664932 0.296948936024815 0.218045193049001 1 1 1 + 1 0.319509341159389 0.181245478622076 0.273194655348137 1 1 1 + 1 0.183859408683744 0.134130546445447 0.149334047097360 1 1 1 + 6 0.250806884211417 0.214242142112008 0.190871662900351 1 1 1 + Force (eV/Angstrom) + 1 -0.394379228167794 0.411826832366927 -0.264537978061054 + 1 -0.138575730427197 0.239021159158048 -0.590052541510440 + 1 0.661108859479854 -0.268016464138350 0.731506327939760 + 1 -0.698147329515822 -0.274117279438213 -0.559180812986495 + 6 0.572790993050992 -0.114841598447792 0.679357304629019 + Velocity (bohr/fs) + 1 -0.010101169919457 0.037534686275345 0.042248200097527 + 1 0.029746557669765 0.034990998062018 -0.000797219620329 + 1 0.020740053794522 -0.028027593243263 0.031034790845226 + 1 -0.014511111820891 -0.000505899158980 -0.030220527955004 + 6 0.017354742456310 0.015817642491968 0.016194410733380 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9730000000E+03, Etot,Ep,Ek (eV) = -0.2193394319E+03 -0.2195575168E+03 0.2180848772E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9730000000E+03 0.33744E+03 0.30000E+03 0.43892E+03 0.10000E+03 0.42504E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.302679367447356 0.260220430672609 0.106490364297932 1 1 1 + 1 0.184771034756343 0.298686184881556 0.218285403895287 1 1 1 + 1 0.320290452246519 0.179890594370524 0.274486848380250 1 1 1 + 1 0.183425645543524 0.134234967361969 0.148002468376693 1 1 1 + 6 0.251702251249791 0.215083788364629 0.191701347549221 1 1 1 + Force (eV/Angstrom) + 1 -0.694762464385192 0.324500462692523 0.087677149678321 + 1 -0.081586106490371 0.325167199007918 -0.687708379983691 + 1 0.805385836292664 -0.401274765531635 0.917660988887899 + 1 -0.978834073546778 -0.665495131800154 -0.775600958119001 + 6 0.954670230169885 0.410419021466477 0.453654936122068 + Velocity (bohr/fs) + 1 -0.000250766542504 0.030875203011239 0.043847762866140 + 1 0.031737742945912 0.029888371887191 0.010759091722891 + 1 0.007476798515349 -0.021974396828155 0.016119409845752 + 1 0.000655825032930 0.007992133128255 -0.018148509267727 + 6 0.016195374721762 0.015593294454781 0.015334436146264 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9740000000E+03, Etot,Ep,Ek (eV) = -0.2193382387E+03 -0.2195344575E+03 0.1962188185E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9740000000E+03 0.30360E+03 0.30000E+03 0.43756E+03 0.10000E+03 0.42534E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.302998609291642 0.261698970821961 0.108768725885280 1 1 1 + 1 0.186489570721947 0.300112185078162 0.219183886278453 1 1 1 + 1 0.320300651436008 0.178919808618140 0.274900660216101 1 1 1 + 1 0.183928818216066 0.134976397388670 0.147413291594937 1 1 1 + 6 0.252520928855620 0.215892465324956 0.192494589729767 1 1 1 + Force (eV/Angstrom) + 1 -0.921382875853380 0.224055143229955 0.388706419552688 + 1 -0.011088068630460 0.367701122644409 -0.739883294017812 + 1 0.756690772415206 -0.438787681199102 0.876432951508011 + 1 -1.042102896986058 -0.815616041546922 -0.849160008328503 + 6 1.224651716387814 0.658453714294550 0.319308452087050 + Velocity (bohr/fs) + 1 0.014365957457673 0.025913962403179 0.039539259802522 + 1 0.032575905706376 0.023621939794789 0.023670500718291 + 1 -0.006650917654810 -0.014376713240512 -0.000106714936618 + 1 0.018933561066047 0.021387582593955 -0.003453863915275 + 6 0.014541234171665 0.014782002787706 0.014747744452457 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9750000000E+03, Etot,Ep,Ek (eV) = -0.2193396632E+03 -0.2195598036E+03 0.2201403784E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9750000000E+03 0.34062E+03 0.30000E+03 0.43659E+03 0.10000E+03 0.42568E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.304199794906567 0.262963046340994 0.110675019340783 1 1 1 + 1 0.188218720139693 0.301186223323801 0.220790581804341 1 1 1 + 1 0.319586549435926 0.178369028568281 0.274475554157751 1 1 1 + 1 0.185429487350120 0.136498531621978 0.147636927162149 1 1 1 + 6 0.253241229197523 0.216648248165292 0.193262181603826 1 1 1 + Force (eV/Angstrom) + 1 -0.996698744066270 0.171498450311850 0.510178965086727 + 1 0.054316928416415 0.370850621784143 -0.737649052821235 + 1 0.522748491240414 -0.367821045755303 0.612250129088624 + 1 -0.891725252519224 -0.733071771956395 -0.771116644047377 + 6 1.316892474613337 0.555951591549623 0.380096591261890 + Velocity (bohr/fs) + 1 0.031713450254354 0.022336500921141 0.031409570443564 + 1 0.032184935725767 0.016942338190042 0.037033582600452 + 1 -0.018222408241841 -0.007081591419175 -0.013570646163003 + 1 0.036423468453286 0.035394207969043 0.011200224452924 + 6 0.012612161088709 0.013860249549814 0.014216884730252 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9760000000E+03, Etot,Ep,Ek (eV) = -0.2193426028E+03 -0.2196134453E+03 0.2708425720E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9760000000E+03 0.41907E+03 0.30000E+03 0.43642E+03 0.10000E+03 0.42610E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.306355016320906 0.264062964272676 0.112092971660414 1 1 1 + 1 0.189895877624539 0.301905284931289 0.223103351866778 1 1 1 + 1 0.318372074802986 0.178170325259280 0.273464404879396 1 1 1 + 1 0.187783712103874 0.138722359038056 0.148598672301912 1 1 1 + 6 0.253855742500709 0.217359370964148 0.193999240010961 1 1 1 + Force (eV/Angstrom) + 1 -0.887173098917169 0.200038687290626 0.406100388884091 + 1 0.106110332476564 0.339057910739286 -0.679552002149238 + 1 0.128838008344275 -0.187737311865005 0.153424528816899 + 1 -0.522445387236996 -0.407560799374821 -0.528654810393527 + 6 1.177994020788887 0.055907418819817 0.642347378322931 + Velocity (bohr/fs) + 1 0.048751543360837 0.018976248807089 0.023122566737527 + 1 0.030734001248407 0.010521791208955 0.049851016872919 + 1 -0.024115479730860 -0.002057016600843 -0.020495552525003 + 1 0.049213495077636 0.045710304588360 0.022955603217353 + 6 0.010718501950162 0.013395838680372 0.013440833246457 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9770000000E+03, Etot,Ep,Ek (eV) = -0.2193444473E+03 -0.2196513122E+03 0.3068649230E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9770000000E+03 0.47480E+03 0.30000E+03 0.43680E+03 0.10000E+03 0.42657E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.309359436052876 0.264971406023537 0.113122206414723 1 1 1 + 1 0.191471466750365 0.302299801748442 0.226066586215916 1 1 1 + 1 0.317034276976336 0.178151323306853 0.272306398294487 1 1 1 + 1 0.190638019360621 0.141336301918167 0.150066443578110 1 1 1 + 6 0.254375626590433 0.218066002674784 0.194684698133114 1 1 1 + Force (eV/Angstrom) + 1 -0.620157612250519 0.289165695040632 0.133369635933213 + 1 0.136576389757333 0.288574842787886 -0.570553042488993 + 1 -0.336396175698484 0.061344668651404 -0.394633253361839 + 1 0.041773453981432 0.139744779284117 -0.131232775966504 + 6 0.783352289218414 -0.771442470890618 0.958838779031715 + Velocity (bohr/fs) + 1 0.062384127283565 0.014551791885933 0.018243497842672 + 1 0.028539096650980 0.004845361927896 0.061157203237327 + 1 -0.022238284425052 -0.000913897640247 -0.018314015218100 + 1 0.053560782916236 0.048132483306466 0.028923751304544 + 6 0.009229808428174 0.013938941339672 0.012225507096359 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9780000000E+03, Etot,Ep,Ek (eV) = -0.2193426839E+03 -0.2196486978E+03 0.3060138305E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9780000000E+03 0.47349E+03 0.30000E+03 0.43717E+03 0.10000E+03 0.42705E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.312957468014106 0.265603059600766 0.114023780320663 1 1 1 + 1 0.192916325536700 0.302418095953227 0.229575951511079 1 1 1 + 1 0.316018476138559 0.178073602498459 0.271526132981540 1 1 1 + 1 0.193452341244857 0.143816481689803 0.151659830309403 1 1 1 + 6 0.254832583356517 0.218834604983712 0.195293131959817 1 1 1 + Force (eV/Angstrom) + 1 -0.278388249759008 0.377448854626999 -0.180544797257255 + 1 0.150687584819362 0.223612677932721 -0.424348604224958 + 1 -0.712786877956152 0.285734469605573 -0.836202949830099 + 1 0.688591826449099 0.790787682692604 0.346028195014603 + 6 0.155871033446095 -1.670013846915495 1.093834038013830 + Velocity (bohr/fs) + 1 0.070510745935670 0.008522803870811 0.018670158920465 + 1 0.025941026955737 0.000213041158031 0.070155281823002 + 1 -0.012749274532743 -0.004052946984269 -0.007182099898636 + 1 0.046955221239593 0.039716571796978 0.026981100926166 + 6 0.008516922759276 0.015792046110609 0.010667495280748 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9790000000E+03, Etot,Ep,Ek (eV) = -0.2193394140E+03 -0.2196343353E+03 0.2949212689E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9790000000E+03 0.45632E+03 0.30000E+03 0.43736E+03 0.10000E+03 0.42750E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.316821972024175 0.265873420739426 0.115098170938782 1 1 1 + 1 0.194216946807636 0.302322349053595 0.233491501485689 1 1 1 + 1 0.315684951869276 0.177722377870828 0.271546277576264 1 1 1 + 1 0.195607545961013 0.145539722854347 0.152922000323893 1 1 1 + 6 0.255277018876282 0.219737360857101 0.195813697212615 1 1 1 + Force (eV/Angstrom) + 1 0.058420365495727 0.417032183803195 -0.429995084219938 + 1 0.146393079961595 0.162582292862479 -0.252673158585489 + 1 -0.820778302997141 0.367158065668823 -0.953345490928419 + 1 1.152633340798334 1.242353057880847 0.706594124000435 + 6 -0.532717718862434 -2.176659563142056 0.927826530297167 + Velocity (bohr/fs) + 1 0.072500177067343 0.001337367157307 0.024191997035183 + 1 0.023254173258376 -0.003279779170577 0.076278394641341 + 1 0.001120578894528 -0.009957830506981 0.009002914525657 + 1 0.030302832731105 0.021328462560410 0.017460985667722 + 6 0.008802955478995 0.018711733346635 0.009133022262726 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9800000000E+03, Etot,Ep,Ek (eV) = -0.2193405306E+03 -0.2196531852E+03 0.3126546778E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9800000000E+03 0.48376E+03 0.30000E+03 0.43782E+03 0.10000E+03 0.42799E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.320630556308822 0.265744600445155 0.116584151022986 1 1 1 + 1 0.195377441244961 0.302070979074607 0.237648909133217 1 1 1 + 1 0.316137073101308 0.177019711104057 0.272478960420857 1 1 1 + 1 0.196659454944865 0.146073788954923 0.153507821447642 1 1 1 + 6 0.255764248041722 0.220814969555547 0.196259729409012 1 1 1 + Force (eV/Angstrom) + 1 0.322769511399414 0.376150447203799 -0.548532349970078 + 1 0.129089473216891 0.104804192815702 -0.069921733896159 + 1 -0.621809707474080 0.264487920859552 -0.698967000694531 + 1 1.179956355211270 1.183747600406885 0.755713129431095 + 6 -1.009361745878493 -1.920357406249884 0.564158106621673 + Velocity (bohr/fs) + 1 0.069052623754214 -0.005836326513988 0.033041984147138 + 1 0.020762656965615 -0.005698073098249 0.079196003837662 + 1 0.014167617592118 -0.015670556226032 0.023946741080595 + 1 0.009206450528749 -0.000613650463661 0.004235602408745 + 6 0.009973418694918 0.021821435386856 0.008000581830073 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9810000000E+03, Etot,Ep,Ek (eV) = -0.2193442611E+03 -0.2196921592E+03 0.3478981431E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9810000000E+03 0.53829E+03 0.30000E+03 0.43883E+03 0.10000E+03 0.42853E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.324130186989716 0.265255730542379 0.118595183939979 1 1 1 + 1 0.196414371787468 0.301719290967930 0.241873245567094 1 1 1 + 1 0.317184387941123 0.176063877624160 0.274080691506197 1 1 1 + 1 0.196581914723208 0.145474776886209 0.153370277177526 1 1 1 + 6 0.256332560053446 0.222046842119268 0.196660442327929 1 1 1 + Force (eV/Angstrom) + 1 0.474468248191855 0.252543093293793 -0.516850295917780 + 1 0.096286005977689 0.059353916837526 0.114413058059312 + 1 -0.238820658831927 0.044588838030536 -0.225470624362935 + 1 0.769606202812316 0.603321887793310 0.482644982364673 + 6 -1.105526329498478 -0.956591042096142 0.147797681970136 + Velocity (bohr/fs) + 1 0.061842254733353 -0.011522349752957 0.042677506214245 + 1 0.018724318523042 -0.007182750077139 0.078793615890549 + 1 0.021951321332902 -0.018465904866457 0.032307529732716 + 1 -0.008425761823825 -0.016776244772353 -0.006964342474200 + 6 0.011578652896283 0.024005085717393 0.007460195889553 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9820000000E+03, Etot,Ep,Ek (eV) = -0.2193451836E+03 -0.2196987687E+03 0.3535850924E+00, SCF = 6 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9820000000E+03 0.54709E+03 0.30000E+03 0.43991E+03 0.10000E+03 0.42907E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.327175658681090 0.264525127464628 0.121100943762348 1 1 1 + 1 0.197359137774505 0.301310789544455 0.245988066308330 1 1 1 + 1 0.318460300900001 0.175065363898111 0.275898242114377 1 1 1 + 1 0.195767710716925 0.144298267672093 0.152770747182712 1 1 1 + 6 0.256989679890316 0.223355558415912 0.197049282539389 1 1 1 + Force (eV/Angstrom) + 1 0.500185721674721 0.062312057046559 -0.349754591977918 + 1 0.045404026029270 0.032293304131361 0.296880946790999 + 1 0.156105343089426 -0.184711111846090 0.254735557779646 + 1 0.187295417241517 -0.174576521860747 0.083790082293345 + 6 -0.894447378111849 0.263292733803852 -0.280229449471356 + Velocity (bohr/fs) + 1 0.053027299965044 -0.014369959258102 0.050515244657810 + 1 0.017442847086125 -0.008011624870100 0.075073795152807 + 1 0.022699414286359 -0.017198612531018 0.032042852142164 + 1 -0.017080160984228 -0.020653898919019 -0.012087288287295 + 6 0.013096665236824 0.024531310329076 0.007560713739654 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9830000000E+03, Etot,Ep,Ek (eV) = -0.2193429830E+03 -0.2196560572E+03 0.3130742017E+00, SCF = 7 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9830000000E+03 0.48441E+03 0.30000E+03 0.44036E+03 0.10000E+03 0.42956E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.329742354726688 0.263734879550850 0.123941487192846 1 1 1 + 1 0.198260443220904 0.300871377107591 0.249818713869768 1 1 1 + 1 0.319586790488303 0.174243654862848 0.277471960929898 1 1 1 + 1 0.194774228333722 0.143288862362324 0.152091013677439 1 1 1 + 6 0.257718651409266 0.224643124194072 0.197460633809414 1 1 1 + Force (eV/Angstrom) + 1 0.404302368561698 -0.170278652189437 -0.079479497405709 + 1 -0.014883668941518 0.011615971869920 0.465898945923652 + 1 0.447373512802135 -0.345276020558716 0.599398803542393 + 1 -0.318518319432235 -0.831026082667195 -0.256004512727046 + 6 -0.525049452925505 1.329618142588598 -0.723353578415713 + Velocity (bohr/fs) + 1 0.044846938677437 -0.013393488959825 0.054397318911764 + 1 0.017166815206546 -0.008408748663597 0.068175069594468 + 1 0.017241437421972 -0.012405308707946 0.024317899498568 + 1 -0.015893356248250 -0.011559038847787 -0.010529748420166 + 6 0.014174086254247 0.023322265250861 0.008322449464125 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9840000000E+03, Etot,Ep,Ek (eV) = -0.2193402066E+03 -0.2195947377E+03 0.2545311159E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9840000000E+03 0.39383E+03 0.30000E+03 0.43989E+03 0.10000E+03 0.42995E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.331922054264373 0.263107621638848 0.126858108060278 1 1 1 + 1 0.199175995251922 0.300420845911850 0.253203404941377 1 1 1 + 1 0.320285056052581 0.173752442566197 0.278471937759578 1 1 1 + 1 0.194085630331398 0.143074911684993 0.151656326603104 1 1 1 + 6 0.258489800575880 0.225823880670303 0.197930092658063 1 1 1 + Force (eV/Angstrom) + 1 0.232537288681498 -0.406140464074061 0.228092601077333 + 1 -0.067609141049365 -0.021737925267406 0.603567811361812 + 1 0.592720238904515 -0.404123805528735 0.757282441869534 + 1 -0.641619231920498 -1.231253930659488 -0.457398417605402 + 6 -0.122100791775750 2.054691566311357 -1.123875170733410 + Velocity (bohr/fs) + 1 0.039087240418544 -0.008180245496458 0.053053233905859 + 1 0.017912895775920 -0.008317203803448 0.058502610051752 + 1 0.007834632894874 -0.005627595001774 0.012047817825421 + 1 -0.007209690713406 0.007092611480535 -0.004077597444655 + 6 0.014665283740445 0.020753519530468 0.009724525914601 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9850000000E+03, Etot,Ep,Ek (eV) = -0.2193394432E+03 -0.2195564908E+03 0.2170476153E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9850000000E+03 0.33583E+03 0.30000E+03 0.43885E+03 0.10000E+03 0.43029E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.333879170098183 0.262869119651968 0.129556399659911 1 1 1 + 1 0.200156262465249 0.299991122165735 0.256010363470588 1 1 1 + 1 0.320415972324689 0.173648055857684 0.278747047056201 1 1 1 + 1 0.194011187529419 0.144039512034251 0.151659459349040 1 1 1 + 6 0.259270758197957 0.226839582109416 0.198489833309130 1 1 1 + Force (eV/Angstrom) + 1 0.077197330722093 -0.600552404663406 0.491097484208993 + 1 -0.095811732040754 -0.081438114383517 0.708195364589379 + 1 0.589507879560454 -0.354317738162168 0.725634180583042 + 1 -0.763477122283478 -1.356374098219633 -0.508764322946534 + 6 0.200853709035822 2.383256406760661 -1.385879139250729 + Velocity (bohr/fs) + 1 0.036285941963261 0.000924475130407 0.046548742806845 + 1 0.019390905047953 -0.007384060194726 0.046638775890869 + 1 -0.002857661716637 0.001231893707801 -0.001363960463321 + 1 0.005498266356856 0.030495608582062 0.004660561040409 + 6 0.014605509004508 0.017385045352949 0.011629469964507 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9860000000E+03, Etot,Ep,Ek (eV) = -0.2193404457E+03 -0.2195606743E+03 0.2202285195E+00, SCF = 3 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9860000000E+03 0.34075E+03 0.30000E+03 0.43787E+03 0.10000E+03 0.43063E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.335762392975303 0.263205463873017 0.131784614836023 1 1 1 + 1 0.201228240261051 0.299639350636397 0.258139440408376 1 1 1 + 1 0.319982614161331 0.173882820581424 0.278327582400889 1 1 1 + 1 0.194667541782247 0.146302427902421 0.152149579141408 1 1 1 + 6 0.260035581078965 0.227663834631752 0.199160902753540 1 1 1 + Force (eV/Angstrom) + 1 0.022498465443782 -0.692435383161908 0.584827299552240 + 1 -0.083376508648565 -0.189178241837553 0.703290153487668 + 1 0.433688754395214 -0.191809521483933 0.505726267371970 + 1 -0.669438873179244 -1.204997288490678 -0.399168696216005 + 6 0.290267914152532 2.273981362781050 -1.393511813084145 + Velocity (bohr/fs) + 1 0.035384274334582 0.012618501131467 0.036817875651750 + 1 0.021011517373480 -0.004936554707235 0.033873034014626 + 1 -0.012111645516282 0.006171171893042 -0.012500617151534 + 1 0.018457829522150 0.053661135647820 0.012872078916510 + 6 0.014232739761657 0.013850126678721 0.013739072580170 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9870000000E+03, Etot,Ep,Ek (eV) = -0.2193432710E+03 -0.2195922024E+03 0.2489314651E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9870000000E+03 0.38516E+03 0.30000E+03 0.43734E+03 0.10000E+03 0.43101E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.337624080416974 0.264204604298285 0.133453035807948 1 1 1 + 1 0.202380025696377 0.299468659715676 0.259595331001946 1 1 1 + 1 0.319134130966503 0.174301184563469 0.277424038713021 1 1 1 + 1 0.195964680077730 0.149718762050951 0.153021781512352 1 1 1 + 6 0.260777086503410 0.228305416390070 0.199943914130163 1 1 1 + Force (eV/Angstrom) + 1 0.125412191474020 -0.678469333071374 0.521393502011424 + 1 -0.037270762330245 -0.320970601327728 0.650433721400488 + 1 0.157062338338109 0.065200677788170 0.136646525174571 + 1 -0.361110177676716 -0.790976099581900 -0.131262170028159 + 6 0.114865485008515 1.724280791231039 -1.175864080384566 + Velocity (bohr/fs) + 1 0.034046542389921 0.025017222563764 0.026813005583985 + 1 0.022102674101384 -0.000322672122606 0.021629699359607 + 1 -0.017454510084398 0.007316246211673 -0.018310358132188 + 1 0.027778309970265 0.071713096321634 0.017669395952316 + 6 0.013925236969420 0.010815381138110 0.015689270374737 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9880000000E+03, Etot,Ep,Ek (eV) = -0.2193447595E+03 -0.2196115899E+03 0.2668304014E+00, SCF = 8 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9880000000E+03 0.41286E+03 0.30000E+03 0.43710E+03 0.10000E+03 0.43143E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.339365723842274 0.265853172684017 0.134622381136945 1 1 1 + 1 0.203567486546914 0.299605200489637 0.260428629203325 1 1 1 + 1 0.318135308369317 0.174657138733998 0.276389697552337 1 1 1 + 1 0.197607471499685 0.153892215158419 0.154019627474262 1 1 1 + 6 0.261509364690444 0.228808485276352 0.200821383620411 1 1 1 + Force (eV/Angstrom) + 1 0.336424741095367 -0.565859481789133 0.328729194398504 + 1 0.026070968488311 -0.454067787889356 0.541896061438802 + 1 -0.189892931663258 0.375943180677721 -0.312815794700246 + 1 0.149226393893327 -0.153528490237204 0.290184355275126 + 6 -0.319228368471183 0.799973524899422 -0.848057395352233 + Velocity (bohr/fs) + 1 0.029869601858410 0.036271167614027 0.019124335196286 + 1 0.022203967154286 0.006686921595652 0.010846043385708 + 1 -0.017157583991522 0.003326457754518 -0.016717049952622 + 1 0.029694626968845 0.080255374396852 0.016232073663643 + 6 0.014080351698111 0.008899431349386 0.017225459458006 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9890000000E+03, Etot,Ep,Ek (eV) = -0.2193425026E+03 -0.2195994558E+03 0.2569531658E+00, SCF = 4 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9890000000E+03 0.39758E+03 0.30000E+03 0.43670E+03 0.10000E+03 0.43182E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.340785342936025 0.268043379359432 0.135477068278966 1 1 1 + 1 0.204729992377280 0.300176373019267 0.260743226799077 1 1 1 + 1 0.317318250478809 0.174653241690659 0.275654782340109 1 1 1 + 1 0.199107424051982 0.158212625083871 0.154739710205296 1 1 1 + 6 0.262267286750782 0.229247291641674 0.201766978247863 1 1 1 + Force (eV/Angstrom) + 1 0.555255946396830 -0.395804847642330 0.095650728898924 + 1 0.083231414606045 -0.551922366071099 0.403919027945486 + 1 -0.496934318970217 0.648288000812667 -0.703303515187055 + 1 0.743210049705341 0.548751838544753 0.778325441819356 + 6 -0.879774545655032 -0.247118266067906 -0.577655142374844 + Velocity (bohr/fs) + 1 0.021805073142547 0.044968641618463 0.015286162938128 + 1 0.021215415737236 0.015785286737221 0.002291912904663 + 1 -0.010945788487519 -0.005936882688619 -0.007527074809866 + 1 0.021623263051874 0.076680899715148 0.006568269049815 + 6 0.014990414271965 0.008479805280181 0.018307598297181 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9900000000E+03, Etot,Ep,Ek (eV) = -0.2193390749E+03 -0.2195892416E+03 0.2501667127E+00, SCF = 5 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9900000000E+03 0.38708E+03 0.30000E+03 0.43621E+03 0.10000E+03 0.43221E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.341673473399080 0.270612448751873 0.136240198950034 1 1 1 + 1 0.205812829451521 0.301275843290683 0.260671194818923 1 1 1 + 1 0.316976856005235 0.174028806129750 0.275593066261859 1 1 1 + 1 0.199895979105160 0.162007772083005 0.154714783133205 1 1 1 + 6 0.263095881812689 0.229705949217390 0.202758976380604 1 1 1 + Force (eV/Angstrom) + 1 0.690083573741274 -0.212903313341463 -0.098594824152510 + 1 0.111482820141189 -0.577812415408770 0.265898852983070 + 1 -0.627966648478030 0.756379960146021 -0.861699212649229 + 1 1.139454705647927 1.000042433652442 1.115842273061427 + 6 -1.304957166625422 -0.960362896996361 -0.425775814195039 + Velocity (bohr/fs) + 1 0.010541987082673 0.050473913306739 0.015312789892202 + 1 0.019454383386157 0.026002821684823 -0.003766046643994 + 1 -0.000771971467884 -0.018640965289380 0.006627105734893 + 1 0.004596087074126 0.062673311507506 -0.010562941868611 + 6 0.016648660921605 0.009396302981889 0.019069218597066 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9910000000E+03, Etot,Ep,Ek (eV) = -0.2193402811E+03 -0.2196268761E+03 0.2865949822E+00, SCF = 2 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9910000000E+03 0.44344E+03 0.30000E+03 0.43628E+03 0.10000E+03 0.43265E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.341901058799891 0.273385308290484 0.137097704167512 1 1 1 + 1 0.206788955644398 0.302928393149012 0.260344645587413 1 1 1 + 1 0.317236548537191 0.172680366887453 0.276356165005630 1 1 1 + 1 0.199593852959558 0.164845682717270 0.153621776582396 1 1 1 + 6 0.264029305140359 0.230241753522187 0.203785177429233 1 1 1 + Force (eV/Angstrom) + 1 0.695003188059646 -0.046696710851689 -0.212744144335226 + 1 0.095643868058562 -0.507856170751936 0.146091138410788 + 1 -0.515714069740001 0.618274795817530 -0.699114677903292 + 1 1.059855666870305 0.949771036233369 1.069910372867977 + 6 -1.335725330267111 -1.000058120053072 -0.320760816121366 + Velocity (bohr/fs) + 1 -0.001984999450948 0.052821785004659 0.018128598383914 + 1 0.017581090459396 0.035821813630950 -0.007492162015617 + 1 0.009571693168150 -0.031073602789967 0.020743401643329 + 1 -0.015294891729228 0.045038829860613 -0.030331302029518 + 6 0.018652981579661 0.010884294191580 0.019635851954882 + ------------------------------------------------- + 5 atoms,Iteration (fs) = 0.9920000000E+03, Etot,Ep,Ek (eV) = -0.2193450608E+03 -0.2196925888E+03 0.3475280225E+00, SCF = 12 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 1 0.9920000000E+03 0.53772E+03 0.30000E+03 0.43729E+03 0.10000E+03 0.43319E+06 + MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree) + -0.8060570273E+01 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.341463390104553 0.276202865722148 0.138158847175265 1 1 1 + 1 0.207673531933489 0.305067060774356 0.259878258539461 1 1 1 + 1 0.317989880383657 0.170740117639778 0.277788453346144 1 1 1 + 1 0.198277237476605 0.166774476554501 0.151504656372411 1 1 1 + 6 0.265070028365290 0.230857893305472 0.204837145453927 1 1 1 + Force (eV/Angstrom) + 1 0.548241757815866 0.062153442532999 -0.217334984231714 + 1 0.040764059547373 -0.333528677519001 0.070094815858960 + 1 -0.225642663227543 0.279023406257690 -0.299679050694881 + 1 0.499916784718833 0.440729886755363 0.612778677078525 + 6 -0.858995603382430 -0.440886476141144 -0.172135332480687 + Velocity (bohr/fs) + 1 -0.013229141785198 0.052681991401135 0.022018315332002 + 1 0.016347391373299 0.043431457268131 -0.009447388657430 + 1 0.016276663619545 -0.039188937369747 0.029776680953390 + 1 -0.029401768666789 0.032462876629626 -0.045549859920826 + 6 0.020318810209631 0.011977994409105 0.020009968091177 + -------------------------------------------------END diff --git a/tests/pwmat/OUT.MLMD b/tests/pwmat/OUT.MLMD new file mode 100644 index 000000000..e445f5d07 --- /dev/null +++ b/tests/pwmat/OUT.MLMD @@ -0,0 +1,18 @@ + 5 atoms,Iteration (fs) = -0.1000000000E+01, Etot,Ep,Ek (eV) = -0.2197270691E+03 -0.2197270691E+03 0.0000000000E+00, SCF = 25 + Lattice vector (Angstrom) + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 + Position (normalized), move_x, move_y, move_z + 1 0.538154340000000 0.406860800000000 0.360573010000000 1 1 1 + 1 0.394539660000000 0.480320570000000 0.438468840000000 1 1 1 + 1 0.552092430000000 0.565450290000000 0.442708740000000 1 1 1 + 1 0.528185300000000 0.416414760000000 0.539182660000000 1 1 1 + 6 0.503250590000000 0.467255160000000 0.445232340000000 1 1 1 + Force (eV/Angstrom) + 1 0.000000000000000 0.000000000000000 0.000000000000000 + 1 0.000000000000000 0.000000000000000 0.000000000000000 + 1 0.000000000000000 0.000000000000000 0.000000000000000 + 1 0.000000000000000 0.000000000000000 0.000000000000000 + 6 0.000000000000000 0.000000000000000 0.000000000000000 + ----------------------------------------------END diff --git a/tests/pwmat/atom.config b/tests/pwmat/atom.config new file mode 100644 index 000000000..96da45390 --- /dev/null +++ b/tests/pwmat/atom.config @@ -0,0 +1,11 @@ + 5 + LATTICE + 10.00000000 0.00000000 0.00000000 + 0.00000000 10.00000000 0.00000000 + 0.00000000 0.00000000 10.00000000 + POSITION + 1 0.53815434 0.40686080 0.36057301 1 1 1 + 1 0.39453966 0.48032057 0.43846884 1 1 1 + 1 0.55209243 0.56545029 0.44270874 1 1 1 + 1 0.52818530 0.41641476 0.53918266 1 1 1 + 6 0.50325059 0.46725516 0.44523234 1 1 1 diff --git a/tests/pwmat/atom.config.oh b/tests/pwmat/atom.config.oh new file mode 100644 index 000000000..6ca57014d --- /dev/null +++ b/tests/pwmat/atom.config.oh @@ -0,0 +1,8 @@ + 2 + LATTICE + 0.00000000 1.78500000 1.78500000 + 1.60650000 0.00000000 1.78500000 + 1.96350000 1.82070000 0.00000000 + POSITION + 1 0.24727453 0.25272547 0.24777007 1 1 1 + 8 0.00000000 0.00000000 0.00000000 1 1 1 diff --git a/tests/pwmat/conf.lmp b/tests/pwmat/conf.lmp new file mode 100644 index 000000000..a441d5b1d --- /dev/null +++ b/tests/pwmat/conf.lmp @@ -0,0 +1,12 @@ +# LAMMPS data file written by OVITO +2 atoms +2 atom types +0.0 2.5243712 xlo xhi +0.0 2.0430257 ylo yhi +0.0 2.2254033 zlo zhi +1.2621856 1.2874292 0.7485898 xy xz yz + +Atoms # atomic + +1 1 0.0 0.0 0.0 +2 2 1.2621856 0.7018028 0.5513885 diff --git a/tests/pwmat/config_ref_ch4.py b/tests/pwmat/config_ref_ch4.py new file mode 100644 index 000000000..6fd658642 --- /dev/null +++ b/tests/pwmat/config_ref_ch4.py @@ -0,0 +1,44 @@ +import numpy as np + +class Testconfigch4 : + + def test_atom_numbs(self): + self.assertEqual(self.system.data['atom_numbs'], [4,1]) + + def test_atom_names(self): + self.assertEqual(self.system.data['atom_names'], ['H','C']) + + def test_atom_types(self): + self.assertEqual(self.system.data['atom_types'][0], 0) + self.assertEqual(self.system.data['atom_types'][1], 0) + self.assertEqual(self.system.data['atom_types'][2], 0) + self.assertEqual(self.system.data['atom_types'][3], 0) + self.assertEqual(self.system.data['atom_types'][4], 1) + + def test_orig(self): + for d0 in range(3) : + self.assertEqual(self.system.data['orig'][d0], 0) + + def test_cell(self): + ovito_cell = np.array([[10.000000, 0.0000000, 0.0000000], + [0.0000000, 10.000000, 0.0000000], + [0.0000000, 0.0000000, 10.000000]]) + for ii in range(3) : + for jj in range(3) : + self.assertAlmostEqual(self.system.data['cells'][0][ii][jj], + ovito_cell[ii][jj], + places = 6, + msg = 'cell[%d][%d] failed' % (ii,jj)) + + def test_frame(self): + ovito_posis = np.array([[0.53815434, 0.40686080, 0.36057301], + [0.39453966, 0.48032057, 0.43846884], + [0.55209243, 0.56545029, 0.44270874], + [0.52818530, 0.41641476, 0.53918266], + [0.50325059, 0.46725516, 0.44523234]])*10 + for ii in range(2) : + for jj in range(3) : + self.assertAlmostEqual(self.system.data['coords'][0][ii][jj], + ovito_posis[ii][jj], + places = 6, + msg = 'posis[%d][%d] failed' % (ii,jj)) diff --git a/tests/pwmat/config_ref_oh.py b/tests/pwmat/config_ref_oh.py new file mode 100644 index 000000000..7ce36791c --- /dev/null +++ b/tests/pwmat/config_ref_oh.py @@ -0,0 +1,37 @@ +import numpy as np + +class Testconfigoh : + + def test_atom_numbs(self): + self.assertEqual(self.system.data['atom_numbs'], [1,1]) + + def test_atom_names(self): + self.assertEqual(self.system.data['atom_names'], ['H','O']) + + def test_atom_types(self): + self.assertEqual(self.system.data['atom_types'][0], 0) + self.assertEqual(self.system.data['atom_types'][1], 1) + + def test_orig(self): + for d0 in range(3) : + self.assertEqual(self.system.data['orig'][d0], 0) + + def test_cell(self): + ovito_cell = np.array([[2.5243712, 0.0000000, 0.0000000], + [1.2621856, 2.0430257, 0.0000000], + [1.2874292, 0.7485898, 2.2254033]]) + for ii in range(3) : + for jj in range(3) : + self.assertAlmostEqual(self.system.data['cells'][0][ii][jj], + ovito_cell[ii][jj], + places = 6, + msg = 'cell[%d][%d] failed' % (ii,jj)) + + def test_frame(self): + ovito_posis = np.array([[1.2621856, 0.7018028, 0.5513885],[0, 0, 0]]) + for ii in range(2) : + for jj in range(3) : + self.assertAlmostEqual(self.system.data['coords'][0][ii][jj], + ovito_posis[ii][jj], + places = 6, + msg = 'posis[%d][%d] failed' % (ii,jj)) diff --git a/tests/pwmat/mlmd_cell b/tests/pwmat/mlmd_cell new file mode 100644 index 000000000..4bb93bd97 --- /dev/null +++ b/tests/pwmat/mlmd_cell @@ -0,0 +1,3 @@ + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 diff --git a/tests/pwmat/mlmd_coord b/tests/pwmat/mlmd_coord new file mode 100644 index 000000000..a5e638a24 --- /dev/null +++ b/tests/pwmat/mlmd_coord @@ -0,0 +1,5 @@ +0.538154340000000 0.406860800000000 0.360573010000000 +0.394539660000000 0.480320570000000 0.438468840000000 +0.552092430000000 0.565450290000000 0.442708740000000 +0.528185300000000 0.416414760000000 0.539182660000000 +0.503250590000000 0.467255160000000 0.445232340000000 diff --git a/tests/pwmat/mlmd_force b/tests/pwmat/mlmd_force new file mode 100644 index 000000000..0f9aa3e0b --- /dev/null +++ b/tests/pwmat/mlmd_force @@ -0,0 +1,5 @@ +0.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 0.000000000000000 diff --git a/tests/pwmat/ref_cell b/tests/pwmat/ref_cell new file mode 100644 index 000000000..6884dce6d --- /dev/null +++ b/tests/pwmat/ref_cell @@ -0,0 +1,3 @@ + 0.1000000000E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1000000000E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.1000000000E+02 diff --git a/tests/pwmat/ref_coord b/tests/pwmat/ref_coord new file mode 100644 index 000000000..0bb6b255b --- /dev/null +++ b/tests/pwmat/ref_coord @@ -0,0 +1,5 @@ + 0.536749759840487 0.405485827183722 0.359205635300584 + 0.393813839436438 0.479556155646082 0.437710855906835 + 0.554700132552910 0.568042246336302 0.445332381997283 + 0.527004617781641 0.415257678557643 0.537980454922025 + 0.504333249513370 0.468337991259214 0.446315171722767 diff --git a/tests/pwmat/ref_force b/tests/pwmat/ref_force new file mode 100644 index 000000000..0aafae564 --- /dev/null +++ b/tests/pwmat/ref_force @@ -0,0 +1,5 @@ + 0.046108800185045 -0.541030624050995 -0.582488361151274 + -0.557355742114270 -0.117761039586375 -0.114745145937041 + 0.336673769321572 0.649100915564952 0.057748752039102 + -0.123335960183960 0.122383035499940 -0.332495374793973 + 0.301171890086218 -0.108713996525315 0.974385263713461 diff --git a/tests/test_pwmat_config_dump.py b/tests/test_pwmat_config_dump.py new file mode 100644 index 000000000..ec77ac6ea --- /dev/null +++ b/tests/test_pwmat_config_dump.py @@ -0,0 +1,48 @@ +import os +import numpy as np +import unittest +import dpdata +from pwmat.config_ref_oh import Testconfigoh + +def myfilecmp(test, f0, f1): + with open(f0) as fp0 : + with open(f1) as fp1: + test.assertTrue(fp0.read() == fp1.read()) + +class TestatomconfigDump(unittest.TestCase, Testconfigoh): + + def setUp(self): + tmp_system = dpdata.System() + tmp_system.from_lammps_lmp(os.path.join('pwmat', 'conf.lmp'), type_map = ['O', 'H']) + tmp_system.to_pwmat_atomconfig('tmp.atom.config') + self.system = dpdata.System() + self.system.from_pwmat_atomconfig('tmp.atom.config') + +class TestatomconfigDump1(unittest.TestCase, Testconfigoh): + + def setUp(self): + tmp_system = dpdata.System() + tmp_system.from_pwmat_atomconfig(os.path.join('pwmat', 'atom.config.oh')) + # tmp_system.from_lammps_lmp(os.path.join('poscars', 'conf.lmp'), type_map = ['O', 'H']) + tmp_system.to_pwmat_atomconfig('tmp.atom.config') + self.system = dpdata.System() + self.system.from_pwmat_atomconfig('tmp.atom.config') + +class TestatomconfigSkipZeroAtomNumb(unittest.TestCase) : + def tearDown(self): + if os.path.isfile('atom.config.tmp.1'): + os.remove('atom.config.tmp.1') + if os.path.isfile('atom.config.tmp.2'): + os.remove('atom.config.tmp.2') + + def test_dump_pwmat_type_map(self): + system0 = dpdata.System(os.path.join('pwmat', 'atom.config.oh'), fmt = 'pwmat/atom.config', type_map = ['H', 'O']) + system0.to_pwmat_atomconfig('atom.config.tmp.1') + system1 = dpdata.System(os.path.join('pwmat', 'atom.config.oh'), fmt = 'pwmat/atom.config', type_map = ['C', 'H', 'A', 'O', 'B']) + system1.to_pwmat_atomconfig('atom.config.tmp.2') + myfilecmp(self, 'atom.config.tmp.1', 'atom.config.tmp.2') + + +if __name__ == '__main__': + unittest.main() + diff --git a/tests/test_pwmat_config_to_system.py b/tests/test_pwmat_config_to_system.py new file mode 100644 index 000000000..65772a704 --- /dev/null +++ b/tests/test_pwmat_config_to_system.py @@ -0,0 +1,28 @@ +import os +import numpy as np +import unittest +import dpdata +from pwmat.config_ref_ch4 import Testconfigch4 + +class Testconfig(unittest.TestCase, Testconfigch4): + + def setUp(self): + self.system = dpdata.System() + self.system.from_pwmat_atomconfig(os.path.join('pwmat', 'atom.config')) +class TestpwmatconfigTypeMap(unittest.TestCase): + def setUp(self): + sys0 = dpdata.System('pwmat/atom.config', fmt = 'atom.config') + sys0.data['atom_names'] = ['A', 'H', 'B', 'C', 'D'] + sys0.data['atom_numbs'] = [ 0, 1, 0, 1, 0] + sys0.data['atom_types'] = np.array([ 0, 0, 0, 1], dtype = int) + sys1 = dpdata.System('pwmat/atom.config', fmt = 'pwmat/atom.config', type_map = ['A', 'H', 'B', 'C', 'D']) + self.system_1 = sys0 + self.system_2 = sys1 + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + +if __name__ == '__main__': + unittest.main() diff --git a/tests/test_pwmat_mlmd.py b/tests/test_pwmat_mlmd.py new file mode 100644 index 000000000..f3b89c0e4 --- /dev/null +++ b/tests/test_pwmat_mlmd.py @@ -0,0 +1,55 @@ +import os +import numpy as np +import unittest +import dpdata + + +class TestSingleStep(unittest.TestCase): + + def setUp(self): + self.LabeledSystem1 = dpdata.LabeledSystem(os.path.join('pwmat', 'OUT.MLMD'),\ + fmt='movement' ) + + def test_mlmd(self) : + + self.assertEqual(self.LabeledSystem1['energies'], -0.2197270691E+03) + self.assertEqual(self.LabeledSystem1.get_nframes(), 1) + self.assertEqual(self.LabeledSystem1.get_natoms(), 5) + self.assertEqual(self.LabeledSystem1.data['atom_names'], ['H', 'C']) + self.assertEqual(self.LabeledSystem1.data['atom_numbs'], [4, 1]) + def test_cell(self) : + fp = open('pwmat/mlmd_cell') + cell = [] + for ii in fp : + cell.append([float(jj) for jj in ii.split()]) + cell = np.array(cell) + for ii in range(cell.shape[0]) : + for jj in range(cell.shape[1]) : + self.assertEqual(self.LabeledSystem1.data['cells'][0][ii][jj], cell[ii][jj]) + fp.close() + + def test_coord(self) : + fp = open('pwmat/mlmd_coord') + coord = [] + for ii in fp : + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + for ii in range(coord.shape[0]) : + for jj in range(coord.shape[1]) : + self.assertEqual(self.LabeledSystem1.data['coords'][0][ii][jj], coord[ii][jj]*10.0) + fp.close() + def test_force(self) : + fp = open('pwmat/mlmd_force') + force = [] + for ii in fp : + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + for ii in range(force.shape[0]) : + for jj in range(force.shape[1]) : + self.assertEqual(self.LabeledSystem1.data['forces'][0][ii][jj], force[ii][jj]) + fp.close() + + + +if __name__ == '__main__': + unittest.main() diff --git a/tests/test_pwmat_movement.py b/tests/test_pwmat_movement.py new file mode 100644 index 000000000..dab0bdb79 --- /dev/null +++ b/tests/test_pwmat_movement.py @@ -0,0 +1,63 @@ +import os +import numpy as np +import unittest +import dpdata + +class TestpwmatSinglePointEnergy: + def test_atom_names(self) : + self.assertEqual(self.system.data['atom_names'], ['H','C']) + def test_atom_numbs(self) : + self.assertEqual(self.system.data['atom_numbs'], [4,1]) + def test_atom_types(self) : + ref_type = [0,0,0,0,1] + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]) : + self.assertEqual(self.system.data['atom_types'][ii], ref_type[ii]) + def test_cell(self) : + fp = open('pwmat/ref_cell') + cell = [] + for ii in fp : + cell.append([float(jj) for jj in ii.split()]) + cell = np.array(cell) + for ii in range(cell.shape[0]) : + for jj in range(cell.shape[1]) : + self.assertEqual(self.system.data['cells'][0][ii][jj], cell[ii][jj]) + fp.close() + + + def test_coord(self) : + fp = open('pwmat/ref_coord') + coord = [] + for ii in fp : + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + for ii in range(coord.shape[0]) : + for jj in range(coord.shape[1]) : + self.assertEqual(self.system.data['coords'][0][ii][jj], coord[ii][jj]*10.0) + fp.close() + + def test_force(self) : + fp = open('pwmat/ref_force') + force = [] + for ii in fp : + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + for ii in range(force.shape[0]) : + for jj in range(force.shape[1]) : + self.assertEqual(self.system.data['forces'][0][ii][jj], force[ii][jj]) + fp.close() + + def test_energy(self) : + ref_energy = -0.2193369388E+03 + self.assertEqual(self.system.data['energies'][0], ref_energy) + + + +class TestpwmatLabeledOutput(unittest.TestCase, TestpwmatSinglePointEnergy): + + def setUp(self): + self.system = dpdata.LabeledSystem('pwmat/MOVEMENT', fmt = 'pwmat/MOVEMENT') + +if __name__ == '__main__': + unittest.main() +