From f2b5004d78d66f973d7e031eb6bb531d320df5ab Mon Sep 17 00:00:00 2001 From: robinzhuang <38876805+robinzyb@users.noreply.github.com> Date: Fri, 14 Aug 2020 16:03:12 +0800 Subject: [PATCH] parse virial info in cp2k --- dpdata/cp2k/output.py | 31 +- dpdata/system.py | 61 +- tests/cp2k/cp2k_output | 2953 +++++++++++++++---------------------- tests/cp2k/ref_cell | 6 +- tests/cp2k/ref_coord | 43 +- tests/cp2k/ref_force | 43 +- tests/cp2k/ref_type | 30 + tests/cp2k/ref_virial | 3 + tests/cp2k/test.py | 21 +- tests/test_cp2k_output.py | 61 +- 10 files changed, 1361 insertions(+), 1891 deletions(-) create mode 100644 tests/cp2k/ref_type create mode 100644 tests/cp2k/ref_virial diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index 469ccbdd4..dc9dae0fb 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -210,13 +210,16 @@ def handle_single_xyz_frame(self, lines): def get_frames (fname) : coord_flag = False force_flag = False + stress_flag = False eV = 2.72113838565563E+01 # hatree to eV - angstrom = 5.29177208590000E-01 # Bohrto Angstrom + angstrom = 5.29177208590000E-01 # Bohr to Angstrom + GPa = 160.21766208 # 1 eV/(Angstrom^3) = 160.21 GPa fp = open(fname) atom_symbol_list = [] cell = [] coord = [] force = [] + stress = [] coord_count = 0 for idx, ii in enumerate(fp) : if 'CELL| Vector' in ii : @@ -244,10 +247,23 @@ def get_frames (fname) : force_flag = False else : force.append(ii.split()[3:6]) + # add reading stress tensor + if 'STRESS TENSOR [GPa' in ii : + stress_flag = True + stress_idx = idx + if stress_flag : + if (idx > stress_idx + 2): + if (ii == '\n') : + stress_flag = False + else : + stress.append(ii.split()[1:4]) + + fp.close() assert(coord), "cannot find coords" assert(energy), "cannot find energies" assert(force), "cannot find forces" + assert(stress), "cannot find stress" #conver to float array and add extra dimension for nframes cell = np.array(cell) @@ -260,10 +276,21 @@ def get_frames (fname) : force = np.array(force) force = force.astype(np.float) force = force[np.newaxis, :, :] + stress = np.array(stress) + stress = stress.astype(np.float) + stress = stress[np.newaxis, :, :] + # force unit conversion, default unit in cp2k is hartree/bohr force = force * eV / angstrom + # energy unit conversion, default unit in cp2k is hartree energy = float(energy) * eV energy = np.array(energy) energy = energy[np.newaxis] + # stress to virial conversion, default unit in cp2k is GPa + # note the stress is virial = stress * volume + virial = stress * np.linalg.det(cell[0])/GPa + + + tmp_names, symbol_idx = np.unique(atom_symbol_list, return_index=True) atom_types = [] atom_numbs = [] @@ -278,7 +305,7 @@ def get_frames (fname) : atom_types = np.array(atom_types) - return list(atom_names), atom_numbs, atom_types, cell, coord, energy, force + return list(atom_names), atom_numbs, atom_types, cell, coord, energy, force, virial diff --git a/dpdata/system.py b/dpdata/system.py index 656563f25..5f3eb4dd1 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -136,7 +136,7 @@ def from_fmt(self, file_name, fmt='auto', **kwargs): func(self, file_name, **kwargs) else : raise RuntimeError('unknow data format ' + fmt) - + def to(self, fmt, *args, **kwargs): fmt = fmt.lower() to_funcs = self.register_to_funcs.funcs @@ -349,7 +349,7 @@ def append(self, system) : for ii in ['coords', 'cells'] : self.data[ii] = np.concatenate((self.data[ii], system[ii]), axis = 0) if self.nopbc and not system.nopbc: - # appended system uses PBC, cancel nopbc + # appended system uses PBC, cancel nopbc self.data['nopbc'] = False return True @@ -357,7 +357,7 @@ def sort_atom_names(self, type_map=None): """ Sort atom_names of the system and reorder atom_numbs and atom_types accoarding to atom_names. If type_map is not given, atom_names will be sorted by - alphabetical order. If type_map is given, atom_names will be type_map. + alphabetical order. If type_map is given, atom_names will be type_map. Parameters ---------- @@ -394,7 +394,7 @@ def check_type_map(self, type_map): Parameters ---------- type_map : list - type_map + type_map """ if type_map is not None and type_map != self.data['atom_names']: self.sort_atom_names(type_map=type_map) @@ -416,13 +416,13 @@ def formula(self): """ Return the formula of this system, like C3H5O2 """ - return ''.join(["{}{}".format(symbol,numb) for symbol,numb in + return ''.join(["{}{}".format(symbol,numb) for symbol,numb in zip(self.data['atom_names'], self.data['atom_numbs'])]) @property def uniq_formula(self): """ - Return the uniq_formula of this system. + Return the uniq_formula of this system. The uniq_formula sort the elements in formula by names. Systems with the same uniq_formula can be append together. """ @@ -456,9 +456,9 @@ def apply_pbc(self) : def remove_pbc(self, protect_layer = 9): """ This method does NOT delete the definition of the cells, it - (1) revises the cell to a cubic cell and ensures that the cell + (1) revises the cell to a cubic cell and ensures that the cell boundary to any atom in the system is no less than `protect_layer` - (2) translates the system such that the center-of-geometry of the system + (2) translates the system such that the center-of-geometry of the system locates at the center of the cell. Parameters @@ -474,12 +474,12 @@ def remove_pbc(self, protect_layer = 9): cog = np.average(tmpcoord, axis = 0) dist = tmpcoord - np.tile(cog, [natoms, 1]) max_dist = np.max(np.linalg.norm(dist, axis = 1)) - h_cell_size = max_dist + protect_layer + h_cell_size = max_dist + protect_layer cell_size = h_cell_size * 2 shift = np.array([1,1,1]) * h_cell_size - cog self.data['coords'][ff] = self.data['coords'][ff] + np.tile(shift, [natoms, 1]) - self.data['cells'][ff] = cell_size * np.eye(3) - + self.data['cells'][ff] = cell_size * np.eye(3) + @register_from_funcs.register_funcs("lmp") @register_from_funcs.register_funcs("lammps/lmp") @@ -508,7 +508,7 @@ def to_pymatgen_structure(self): structure=Structure(system.data['cells'][0],species,system.data['coords'][0],coords_are_cartesian=True) structures.append(structure) return structures - + @register_to_funcs.register_funcs("ase/structure") def to_ase_structure(self): @@ -570,7 +570,7 @@ def from_vasp_poscar(self, file_name) : def to_vasp_string(self, frame_idx=0): """ Dump the system in vasp POSCAR format string - + Parameters ---------- frame_idx : int @@ -579,7 +579,7 @@ def to_vasp_string(self, frame_idx=0): assert(frame_idx < len(self.data['coords'])) w_str = dpdata.vasp.poscar.from_system_data(self.data, frame_idx) return w_str - + @register_to_funcs.register_funcs("vasp/poscar") def to_vasp_poscar(self, file_name, frame_idx = 0) : """ @@ -660,7 +660,7 @@ def to_deepmd_raw(self, folder) : """ Dump the system in deepmd raw format to `folder` """ - dpdata.deepmd.raw.dump(folder, self.data) + dpdata.deepmd.raw.dump(folder, self.data) @register_from_funcs.register_funcs('siesta/output') def from_siesta_output(self, fname): @@ -761,7 +761,7 @@ def replicate(self, ncopy): Parameters ---------- - ncopy : + ncopy : list: [4,2,3] or tuple: (4,2,3,) make `ncopy[0]` copys in x dimensions, @@ -778,7 +778,7 @@ def replicate(self, ncopy): for ii in ncopy: if type(ii) is not int: raise RuntimeError('ncopy must be a list or tuple must with 3 int') - + tmp = System() nframes = self.get_nframes() data = self.data @@ -799,10 +799,10 @@ def replicate(self, ncopy): tmp.data['coords'] = np.reshape(np.transpose(tmp.data['coords'], [3,4,0,1,2,5]), (nframes, -1 , 3)) return tmp - def perturb(self, - pert_num, + def perturb(self, + pert_num, cell_pert_fraction, - atom_pert_distance, + atom_pert_distance, atom_pert_style='normal'): """ Perturb each frame in the system randomly. @@ -816,8 +816,8 @@ def perturb(self, That means the system to be returned will contain `pert_num` * frame_num of the input system. cell_pert_fraction : float A fraction determines how much (relatively) will cell deform. - The cell of each frame is deformed by a symmetric matrix perturbed from identity. - The perturbation to the diagonal part is subject to a uniform distribution in [-cell_pert_fraction, cell_pert_fraction), + The cell of each frame is deformed by a symmetric matrix perturbed from identity. + The perturbation to the diagonal part is subject to a uniform distribution in [-cell_pert_fraction, cell_pert_fraction), and the perturbation to the off-diagonal part is subject to a uniform distribution in [-0.5*cell_pert_fraction, 0.5*cell_pert_fraction). atom_pert_distance: float unit: Angstrom. A distance determines how far atoms will move. @@ -839,7 +839,7 @@ def perturb(self, The perturbed_system. It contains `pert_num` * frame_num of the input system frames. """ perturbed_system = System() - nframes = self.get_nframes() + nframes = self.get_nframes() for ii in range(nframes): for jj in range(pert_num): tmp_system = self[ii].copy() @@ -921,7 +921,7 @@ def get_atom_perturb_vector(atom_pert_distance, atom_pert_style='normal'): random_vector = None if atom_pert_distance < 0: raise RuntimeError('atom_pert_distance can not be negative') - + if atom_pert_style == 'normal': e = np.random.randn(3) random_vector=(atom_pert_distance/np.sqrt(3))*e @@ -1173,7 +1173,7 @@ def from_qe_cp_traj(self, prefix, begin = 0, step = 1) : ) self.data['energies'], self.data['forces'], es \ = dpdata.qe.traj.to_system_label(prefix + '.in', prefix, begin = begin, step = step) - assert(cs == es), "the step key between files are not consistent" + assert(cs == es), "the step key between files are not consistent" self.rot_lower_triangular() @register_from_funcs.register_funcs('qe/pw/scf') @@ -1188,7 +1188,7 @@ def from_qe_pw_scf(self, file_name) : self.data['virials'], \ = dpdata.qe.scf.get_frame(file_name) self.rot_lower_triangular() - + @register_from_funcs.register_funcs('siesta/output') def from_siesta_output(self, file_name) : self.data['atom_names'], \ @@ -1213,7 +1213,7 @@ def from_siesta_aiMD_output(self, file_name): self.data['forces'], \ self.data['virials'] \ = dpdata.siesta.aiMD_output.get_aiMD_frame(file_name) - + @register_from_funcs.register_funcs('gaussian/log') def from_gaussian_log(self, file_name, md=False): try: @@ -1221,7 +1221,7 @@ def from_gaussian_log(self, file_name, md=False): except AssertionError: self.data['energies'], self.data['forces']= [], [] self.data['nopbc'] = True - + @register_from_funcs.register_funcs('gaussian/md') def from_gaussian_md(self, file_name): self.from_gaussian_log(file_name, md=True) @@ -1248,6 +1248,7 @@ def from_cp2k_output(self, file_name) : self.data['coords'], \ self.data['energies'], \ self.data['forces'], \ + self.data['virials'] \ = dpdata.cp2k.output.get_frames(file_name) @register_from_funcs.register_funcs('movement') @register_from_funcs.register_funcs('MOVEMENT') @@ -1405,7 +1406,7 @@ def __add__(self, others) : elif isinstance(others, list): return self.__class__(self, *others) raise RuntimeError("Unspported data structure") - + @classmethod def from_file(cls,file_name,fmt): multi_systems = cls() @@ -1547,7 +1548,7 @@ def check_System(data): if len(data['coords']) > 0 : assert( len(data['coords'][0])==len(data['atom_types'])==sum(data['atom_numbs']) ) else : - assert( len(data['atom_types'])==sum(data['atom_numbs']) ) + assert( len(data['atom_types'])==sum(data['atom_numbs']) ) assert( len(data['cells']) == len(data['coords']) ) assert( len(data['atom_names'])==len(data['atom_numbs']) ) diff --git a/tests/cp2k/cp2k_output b/tests/cp2k/cp2k_output index 48f04b615..0aa678f37 100644 --- a/tests/cp2k/cp2k_output +++ b/tests/cp2k/cp2k_output @@ -1,9 +1,8 @@ - DBCSR| Multiplication driver BLAS + DBCSR| Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 - DBCSR| Randmat seed 12341313 DBCSR| Multiplication size stacks 3 DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation T @@ -12,805 +11,31 @@ DBCSR| Communication thread load 87 - **** **** ****** ** PROGRAM STARTED AT 2019-08-10 12:43:41.832 - ***** ** *** *** ** PROGRAM STARTED ON c038 - ** **** ****** PROGRAM STARTED BY fengw - ***** ** ** ** ** PROGRAM PROCESS ID 21094 - **** ** ******* ** PROGRAM STARTED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 - 7_CBM_VBM/KS/29000/test + **** **** ****** ** PROGRAM STARTED AT 2020-08-14 06:09:53.115 + ***** ** *** *** ** PROGRAM STARTED ON c026.hpc.xmu + ** **** ****** PROGRAM STARTED BY ch2_101 + ***** ** ** ** ** PROGRAM PROCESS ID 19586 + **** ** ******* ** PROGRAM STARTED IN /data/ch2_101/ybzhuang/project02/prin + t_stress/small_system - CP2K| version string: CP2K version 4.1 - CP2K| source code revision number: svn:17462 - CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am - CP2K| 1=5 libint_max_am=6 + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack xsmm libderiv_max_a + CP2K| m1=5 libint_max_am=6 CP2K| is freely available from https://www.cp2k.org/ - CP2K| Program compiled at Tue May 2 22:33:05 CST 2017 - CP2K| Program compiled on mgt - CP2K| Program compiled for Linux-x86-64-gfortran - CP2K| Data directory path /share/soft/cp2k-4.1/data + CP2K| Program compiled at Sun May 24 15:58:16 CST 2020 + CP2K| Program compiled on login01 + CP2K| Program compiled for local + CP2K| Data directory path /data/ch2_101/ybzhuang/basis CP2K| Input file name input.inp - - GLOBAL| Force Environment number 1 - GLOBAL| Basis set file name /data/fengw/data/GTH_BASIS_SETS - GLOBAL| Potential file name /data/fengw/data/GTH_POTENTIALS - GLOBAL| MM Potential file name MM_POTENTIAL - GLOBAL| Coordinate file name __STD_INPUT__ - GLOBAL| Method name CP2K - GLOBAL| Project name Solv_0.37-0.0 - GLOBAL| Preferred FFT library FFTW3 - GLOBAL| Preferred diagonalization lib. SL - GLOBAL| Run type ENERGY_FORCE - GLOBAL| All-to-all communication in single precision F - GLOBAL| FFTs using library dependent lengths F - GLOBAL| Global print level MEDIUM - GLOBAL| Total number of message passing processes 28 - GLOBAL| Number of threads for this process 1 - GLOBAL| This output is from process 0 - GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz - - MEMORY| system memory details [Kb] - MEMORY| rank 0 min max average - MEMORY| MemTotal 65125420 65125420 65125420 65125420 - MEMORY| MemFree 44849788 44849788 44849788 44849788 - MEMORY| Buffers 144020 144020 144020 144020 - MEMORY| Cached 18013976 18013976 18013976 18013976 - MEMORY| Slab 402832 402832 402832 402832 - MEMORY| SReclaimable 174504 174504 174504 174504 - MEMORY| MemLikelyFree 63182288 63182288 63182288 63182288 - - - *** Fundamental physical constants (SI units) *** - - *** Literature: B. J. Mohr and B. N. Taylor, - *** CODATA recommended values of the fundamental physical - *** constants: 2006, Web Version 5.1 - *** http://physics.nist.gov/constants - - Speed of light in vacuum [m/s] 2.99792458000000E+08 - Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 - Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 - Planck constant (h) [J*s] 6.62606896000000E-34 - Planck constant (h-bar) [J*s] 1.05457162825177E-34 - Elementary charge [C] 1.60217648700000E-19 - Electron mass [kg] 9.10938215000000E-31 - Electron g factor [ ] -2.00231930436220E+00 - Proton mass [kg] 1.67262163700000E-27 - Fine-structure constant 7.29735253760000E-03 - Rydberg constant [1/m] 1.09737315685270E+07 - Avogadro constant [1/mol] 6.02214179000000E+23 - Boltzmann constant [J/K] 1.38065040000000E-23 - Atomic mass unit [kg] 1.66053878200000E-27 - Bohr radius [m] 5.29177208590000E-11 - - *** Conversion factors *** - - [u] -> [a.u.] 1.82288848426455E+03 - [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 - [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 - [a.u.] -> [s] 2.41888432650478E-17 - [a.u.] -> [fs] 2.41888432650478E-02 - [a.u.] -> [J] 4.35974393937059E-18 - [a.u.] -> [N] 8.23872205491840E-08 - [a.u.] -> [K] 3.15774647902944E+05 - [a.u.] -> [kJ/mol] 2.62549961709828E+03 - [a.u.] -> [kcal/mol] 6.27509468713739E+02 - [a.u.] -> [Pa] 2.94210107994716E+13 - [a.u.] -> [bar] 2.94210107994716E+08 - [a.u.] -> [atm] 2.90362800883016E+08 - [a.u.] -> [eV] 2.72113838565563E+01 - [a.u.] -> [Hz] 6.57968392072181E+15 - [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 - [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 - - - CELL_TOP| Volume [angstrom^3]: 4499.480 - CELL_TOP| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_TOP| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_TOP| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 - CELL_TOP| Angle (b,c), alpha [degree]: 90.000 - CELL_TOP| Angle (a,c), beta [degree]: 90.000 - CELL_TOP| Angle (a,b), gamma [degree]: 90.000 - CELL_TOP| Numerically orthorhombic: YES - - GENERATE| Preliminary Number of Bonds generated: 0 - GENERATE| Achieved consistency in connectivity generation. - - CELL| Volume [angstrom^3]: 4499.480 - CELL| Vector a [angstrom]: 16.509 0.000 0.000 |a| = 16.509 - CELL| Vector b [angstrom]: 0.000 16.509 0.000 |b| = 16.509 - CELL| Vector c [angstrom]: 0.000 0.000 16.509 |c| = 16.509 - CELL| Angle (b,c), alpha [degree]: 90.000 - CELL| Angle (a,c), beta [degree]: 90.000 - CELL| Angle (a,b), gamma [degree]: 90.000 - CELL| Numerically orthorhombic: YES - - CELL_REF| Volume [angstrom^3]: 4499.480 - CELL_REF| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_REF| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_REF| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 - CELL_REF| Angle (b,c), alpha [degree]: 90.000 - CELL_REF| Angle (a,c), beta [degree]: 90.000 - CELL_REF| Angle (a,b), gamma [degree]: 90.000 - CELL_REF| Numerically orthorhombic: YES - - ******************************************************************************* - ******************************************************************************* - ** ** - ** ##### ## ## ** - ** ## ## ## ## ## ** - ** ## ## ## ###### ** - ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** - ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** - ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** - ** ## ### ## ## ## ## ## ## ## ## ## ## ** - ** ####### ##### ## ##### ## ## #### ## ##### ## ** - ** ## ## ** - ** ** - ** ... make the atoms dance ** - ** ** - ** Copyright (C) by CP2K developers group (2000 - 2016) ** - ** ** - ******************************************************************************* - - DFT| Spin restricted Kohn-Sham (RKS) calculation RKS - DFT| Multiplicity 1 - DFT| Number of spin states 1 - DFT| Charge 0 - DFT| Self-interaction correction (SIC) NO - DFT| Cutoffs: density 1.000000E-10 - DFT| gradient 1.000000E-10 - DFT| tau 1.000000E-10 - DFT| cutoff_smoothing_range 0.000000E+00 - DFT| XC density smoothing NN50 - DFT| XC derivatives NN50_SMOOTH - FUNCTIONAL| ROUTINE=NEW - FUNCTIONAL| BECKE88: - FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version} - FUNCTIONAL| LYP: - FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi - FUNCTIONAL| on} - vdW POTENTIAL| Pair Potential - vdW POTENTIAL| DFT-D3 (Version 3.1) - vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) - vdW POTENTIAL| Zero Damping - vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 - vdW POTENTIAL| s6 Scaling Factor: 1.0000 - vdW POTENTIAL| sr6 Scaling Factor: 1.0940 - vdW POTENTIAL| s8 Scaling Factor: 1.6820 - vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 - - QS| Method: GPW - QS| Density plane wave grid type NON-SPHERICAL FULLSPACE - QS| Number of grid levels: 4 - QS| Density cutoff [a.u.]: 250.0 - QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 - QS| 2) grid level 83.3 - QS| 3) grid level 27.8 - QS| 4) grid level 9.3 - QS| Grid level progression factor: 3.0 - QS| Relative density cutoff [a.u.]: 30.0 - QS| Consistent realspace mapping and integration - QS| Interaction thresholds: eps_pgf_orb: 1.0E-15 - QS| eps_filter_matrix: 0.0E+00 - QS| eps_core_charge: 1.0E-14 - QS| eps_rho_gspace: 1.0E-12 - QS| eps_rho_rspace: 1.0E-12 - QS| eps_gvg_rspace: 1.0E-06 - QS| eps_ppl: 1.0E-02 - QS| eps_ppnl: 1.0E-08 - - - ATOMIC KIND INFORMATION - - 1. Atomic kind: C Number of atoms: 4 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 2s 4.336238 0.319274 - 1.288184 -0.025219 - 0.403777 -0.248447 - 0.118788 -0.057170 - - 1 2 3s 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.144208 - - 1 3 3px 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3py 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3pz 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - - 1 4 4px 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4py 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4pz 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - - 2 1 3dx2 0.550000 0.578155 - 2 1 3dxy 0.550000 1.001394 - 2 1 3dxz 0.550000 1.001394 - 2 1 3dy2 0.550000 0.578155 - 2 1 3dyz 0.550000 1.001394 - 2 1 3dz2 0.550000 0.578155 - - Potential information for GTH-BLYP-q4 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 4.374886 - Electronic configuration (s p d ...): 2 2 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.338066 -9.136269 1.429260 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.302322 9.665512 - 1 0.286379 - - 2. Atomic kind: H Number of atoms: 6 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 3 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 5 - Number of spherical basis functions: 5 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 1s 8.374435 -0.099425 - 1.805868 -0.148088 - 0.485253 -0.165568 - 0.165824 -0.102436 - - 1 2 2s 8.374435 0.000000 - 1.805868 0.000000 - 0.485253 0.000000 - 0.165824 0.185202 - - 2 1 2px 0.727000 0.956881 - 2 1 2py 0.727000 0.956881 - 2 1 2pz 0.727000 0.956881 - - Potential information for GTH-BLYP-q1 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 12.500000 - Electronic configuration (s p d ...): 1 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.200000 -4.195961 0.730498 - - 3. Atomic kind: O Number of atoms: 3 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 2s 8.304386 0.526521 - 2.457948 -0.055011 - 0.759737 -0.404341 - 0.213639 -0.086026 - - 1 2 3s 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.223960 - - 1 3 3px 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3py 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3pz 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - - 1 4 4px 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4py 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4pz 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - - 2 1 3dx2 1.185000 2.215218 - 2 1 3dxy 1.185000 3.836871 - 2 1 3dxz 1.185000 3.836871 - 2 1 3dy2 1.185000 2.215218 - 2 1 3dyz 1.185000 3.836871 - 2 1 3dz2 1.185000 2.215218 - - Potential information for GTH-BLYP-q6 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 8.438331 - Electronic configuration (s p d ...): 2 4 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.243420 -16.991892 2.566142 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.220831 18.388851 - 1 0.217201 - - - MOLECULE KIND INFORMATION - - - All atoms are their own molecule, skipping detailed information - - - TOTAL NUMBERS AND MAXIMUM NUMBERS - - Total number of - Atomic kinds: 3 - - Atoms: 13 - - Shell sets: 26 - - Shells: 53 - - Primitive Cartesian functions: 65 - - Cartesian basis functions: 128 - - Spherical basis functions: 121 - - Maximum angular momentum of- Orbital basis functions: 2 - - Local part of the GTH pseudopotential: 2 - - Non-local part of the GTH pseudopotential: 0 - - - MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom - - Atom Kind Element X Y Z Z(eff) Mass - - 1 1 C 6 8.502557 13.615841 13.959087 4.00 12.0107 - 2 1 C 6 7.337961 15.436979 13.231602 4.00 12.0107 - 3 1 C 6 7.898228 15.711577 14.610790 4.00 12.0107 - 4 2 H 1 6.191067 15.347699 13.085878 1.00 1.0079 - 5 3 O 8 7.966143 14.222136 12.790193 6.00 15.9994 - 6 1 C 6 7.734765 16.557145 12.069222 4.00 12.0107 - 7 2 H 1 7.130790 15.862453 15.339187 1.00 1.0079 - 8 2 H 1 8.737614 16.468567 14.497932 1.00 1.0079 - 9 3 O 8 8.496264 14.451055 14.990319 6.00 15.9994 - 10 3 O 8 8.899322 12.523607 13.901094 6.00 15.9994 - 11 2 H 1 7.514778 17.615787 12.389690 1.00 1.0079 - 12 2 H 1 8.850553 16.479587 11.921136 1.00 1.0079 - 13 2 H 1 7.059051 16.153899 11.247693 1.00 1.0079 - - - - - SCF PARAMETERS Density guess: RESTART - -------------------------------------------------------- - max_scf: 50 - max_scf_history: 0 - max_diis: 4 - -------------------------------------------------------- - eps_scf: 1.00E-06 - eps_scf_history: 0.00E+00 - eps_diis: 1.00E-01 - eps_eigval: 1.00E-05 - -------------------------------------------------------- - level_shift [a.u.]: 0.00 - -------------------------------------------------------- - Outer loop SCF in use - No variables optimised in outer loop - eps_scf 1.00E-06 - max_scf 10 - No outer loop optimization - step_size 3.00E-02 - - PW_GRID| Information for grid number 1 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 250.0 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -112 112 Points: 225 - PW_GRID| Bounds 2 -112 112 Points: 225 - PW_GRID| Bounds 3 -112 112 Points: 225 - PW_GRID| Volume element (a.u.^3) 0.2666E-02 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 406808.0 407025 406800 - PW_GRID| G-Rays 1808.0 1809 1808 - PW_GRID| Real Space Points 406808.0 455625 405000 - - PW_GRID| Information for grid number 2 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 83.3 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -67 67 Points: 135 - PW_GRID| Bounds 2 -67 67 Points: 135 - PW_GRID| Bounds 3 -67 67 Points: 135 - PW_GRID| Volume element (a.u.^3) 0.1234E-01 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 87870.5 88020 87750 - PW_GRID| G-Rays 650.9 652 650 - PW_GRID| Real Space Points 87870.5 91125 72900 - - PW_GRID| Information for grid number 3 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 27.8 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -37 37 Points: 75 - PW_GRID| Bounds 2 -37 37 Points: 75 - PW_GRID| Bounds 3 -37 37 Points: 75 - PW_GRID| Volume element (a.u.^3) 0.7197E-01 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 15067.0 15150 14850 - PW_GRID| G-Rays 200.9 202 198 - PW_GRID| Real Space Points 15067.0 16875 11250 - - PW_GRID| Information for grid number 4 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 9.3 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -22 22 Points: 45 - PW_GRID| Bounds 2 -22 22 Points: 45 - PW_GRID| Bounds 3 -22 22 Points: 45 - PW_GRID| Volume element (a.u.^3) 0.3332 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 3254.5 3285 3195 - PW_GRID| G-Rays 72.3 73 71 - PW_GRID| Real Space Points 3254.5 4050 2025 - - POISSON| Solver PERIODIC - POISSON| Periodicity XYZ - - RS_GRID| Information for grid number 1 - RS_GRID| Bounds 1 -112 112 Points: 225 - RS_GRID| Bounds 2 -112 112 Points: 225 - RS_GRID| Bounds 3 -112 112 Points: 225 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 25 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 25 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 106.2 107 106 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 82.1 83 82 - - RS_GRID| Information for grid number 2 - RS_GRID| Bounds 1 -67 67 Points: 135 - RS_GRID| Bounds 2 -67 67 Points: 135 - RS_GRID| Bounds 3 -67 67 Points: 135 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 28 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 28 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 89.8 90 89 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 75.3 76 75 - - RS_GRID| Information for grid number 3 - RS_GRID| Bounds 1 -37 37 Points: 75 - RS_GRID| Bounds 2 -37 37 Points: 75 - RS_GRID| Bounds 3 -37 37 Points: 75 - RS_GRID| Real space fully replicated - RS_GRID| Group size 1 - - RS_GRID| Information for grid number 4 - RS_GRID| Bounds 1 -22 22 Points: 45 - RS_GRID| Bounds 2 -22 22 Points: 45 - RS_GRID| Bounds 3 -22 22 Points: 45 - RS_GRID| Real space fully replicated - RS_GRID| Group size 1 - - DISTRIBUTION OF THE PARTICLES (ROWS) - Process row Number of particles Number of matrix rows - 0 7 -1 - 1 6 -1 - Sum 13 -1 - - DISTRIBUTION OF THE PARTICLES (COLUMNS) - Process col Number of particles Number of matrix columns - 0 1 -1 - 1 1 -1 - 2 1 -1 - 3 1 -1 - 4 1 -1 - 5 1 -1 - 6 1 -1 - 7 1 -1 - 8 1 -1 - 9 1 -1 - 10 1 -1 - 11 1 -1 - 12 1 -1 - 13 0 -1 - Sum 13 -1 - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 261 - Total number of matrix elements: 26357 - Average number of particle pairs: 10 - Maximum number of particle pairs: 25 - Average number of matrix element: 942 - Maximum number of matrix elements: 3393 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 91 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 4 - Maximum number of blocks per CPU: 5 - Average number of matrix elements per CPU: 295 - Maximum number of matrix elements per CPU: 647 - - Number of electrons: 40 - Number of occupied orbitals: 20 - Number of molecular orbitals: 20 - - Number of orbital functions: 121 - Number of independent orbital functions: 121 - - Extrapolation method: initial_guess - - *** WARNING in qs_initial_guess.F:262 :: User requested to restart the *** - *** wavefunction from the file named: ./Solv_0.37-0.0-RESTART.wfn. This *** - *** file does not exist. Please check the existence of the file or change *** - *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation *** - *** continues using ATOMIC GUESS. *** - - - Atomic guess: The first density matrix is obtained in terms of atomic orbitals - and electronic configurations assigned to each atomic kind - - Guess for atomic kind: C - - Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 4.00 - Total number of electrons 6.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 2.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.327231 -5.171846354414 - 2 0.243406 -5.237407211855 - 3 0.585645E-03 -5.283736081319 - 4 0.113344E-04 -5.283736390449 - 5 0.562146E-05 -5.283736390525 - 6 0.373780E-05 -5.283736390538 - 7 0.387614E-07 -5.283736390549 - - Energy components [Hartree] Total Energy :: -5.283736390549 - Band Energy :: -1.318690543615 - Kinetic Energy :: 3.419941553466 - Potential Energy :: -8.703677944015 - Virial (-V/T) :: 2.544978564091 - Core Energy :: -8.294092137394 - XC Energy :: -1.376676470246 - Coulomb Energy :: 4.387032217090 - Total Pseudopotential Energy :: -11.748318778537 - Local Pseudopotential Energy :: -12.388386202901 - Nonlocal Pseudopotential Energy :: 0.640067424364 - Confinement :: 0.342850876775 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.483269 -13.150417 - - 1 1 2.000 -0.176076 -4.791281 - - - Total Electron Density at R=0: 0.000246 - - Guess for atomic kind: H - - Electronic structure - Total number of core electrons 0.00 - Total number of valence electrons 1.00 - Total number of electrons 1.00 - Multiplicity not specified - S 1.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.146049E-02 -0.421767924009 - 2 0.155986E-03 -0.421770124406 - 3 0.193312E-07 -0.421770149791 - - Energy components [Hartree] Total Energy :: -0.421770149791 - Band Energy :: -0.187795475903 - Kinetic Energy :: 0.476713143506 - Potential Energy :: -0.898483293297 - Virial (-V/T) :: 1.884746215910 - Core Energy :: -0.480212605621 - XC Energy :: -0.252068122890 - Coulomb Energy :: 0.310510578720 - Total Pseudopotential Energy :: -0.973576798689 - Local Pseudopotential Energy :: -0.973576798689 - Nonlocal Pseudopotential Energy :: 0.000000000000 - Confinement :: 0.166510495623 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 1.000 -0.187795 -5.110175 - - - Total Electron Density at R=0: 0.223082 - - Guess for atomic kind: O - - Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 6.00 - Total number of electrons 8.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 4.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 1.69938 -14.798518114414 - 2 2.16886 -14.874253792865 - 3 0.907499E-01 -15.651960249323 - 4 0.348940E-02 -15.653277219447 - 5 0.142526E-02 -15.653278829294 - 6 0.884102E-03 -15.653279027439 - 7 0.268715E-04 -15.653279151165 - 8 0.171415E-06 -15.653279151285 - - Energy components [Hartree] Total Energy :: -15.653279151285 - Band Energy :: -2.985013233435 - Kinetic Energy :: 11.847839736451 - Potential Energy :: -27.501118887736 - Virial (-V/T) :: 2.321192681492 - Core Energy :: -26.146913442065 - XC Energy :: -3.156740274181 - Coulomb Energy :: 13.650374564961 - Total Pseudopotential Energy :: -38.029576734215 - Local Pseudopotential Energy :: -39.318981387664 - Nonlocal Pseudopotential Energy :: 1.289404653450 - Confinement :: 0.348235556985 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.860035 -23.402743 - - 1 1 4.000 -0.316236 -8.605214 - - - Total Electron Density at R=0: 0.000665 - Re-scaling the density matrix to get the right number of electrons - # Electrons Trace(P) Scaling factor - 40 40.000 1.000 - - - SCF WAVEFUNCTION OPTIMIZATION - - DBCSR| Multiplication driver BLAS - DBCSR| Multrec recursion limit 512 - DBCSR| Multiplication stack size 1000 - DBCSR| Maximum elements for images UNLIMITED - DBCSR| Multiplicative factor virtual images 1 - DBCSR| Randmat seed 12341313 - DBCSR| Multiplication size stacks 3 - DBCSR| Number of 3D layers SINGLE - DBCSR| Use MPI memory allocation T - DBCSR| Use RMA algorithm F - DBCSR| Use Communication thread T - DBCSR| Communication thread load 87 - - **** **** ****** ** PROGRAM STARTED AT 2019-08-10 12:43:41.832 - ***** ** *** *** ** PROGRAM STARTED ON c038 - ** **** ****** PROGRAM STARTED BY fengw - ***** ** ** ** ** PROGRAM PROCESS ID 21094 - **** ** ******* ** PROGRAM STARTED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 - 7_CBM_VBM/KS/29000/test - - CP2K| version string: CP2K version 4.1 - CP2K| source code revision number: svn:17462 - CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am - CP2K| 1=5 libint_max_am=6 - CP2K| is freely available from https://www.cp2k.org/ - CP2K| Program compiled at Tue May 2 22:33:05 CST 2017 - CP2K| Program compiled on mgt - CP2K| Program compiled for Linux-x86-64-gfortran - CP2K| Data directory path /share/soft/cp2k-4.1/data - CP2K| Input file name input.inp - GLOBAL| Force Environment number 1 - GLOBAL| Basis set file name /data/fengw/data/GTH_BASIS_SETS - GLOBAL| Potential file name /data/fengw/data/GTH_POTENTIALS + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K - GLOBAL| Project name Solv_0.37-0.0 + GLOBAL| Project name PROJECT GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE @@ -824,13 +49,13 @@ MEMORY| system memory details [Kb] MEMORY| rank 0 min max average - MEMORY| MemTotal 65125420 65125420 65125420 65125420 - MEMORY| MemFree 44849788 44849788 44849788 44849788 - MEMORY| Buffers 144020 144020 144020 144020 - MEMORY| Cached 18013976 18013976 18013976 18013976 - MEMORY| Slab 402832 402832 402832 402832 - MEMORY| SReclaimable 174504 174504 174504 174504 - MEMORY| MemLikelyFree 63182288 63182288 63182288 63182288 + MEMORY| MemTotal 65401984 65401984 65401984 65401984 + MEMORY| MemFree 61249532 61249532 61249532 61249532 + MEMORY| Buffers 130692 130692 130692 130692 + MEMORY| Cached 1878912 1878912 1878912 1878912 + MEMORY| Slab 248924 248924 248924 248924 + MEMORY| SReclaimable 59404 59404 59404 59404 + MEMORY| MemLikelyFree 63318540 63318540 63318540 63318540 *** Fundamental physical constants (SI units) *** @@ -877,35 +102,35 @@ [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 - CELL_TOP| Volume [angstrom^3]: 4499.480 - CELL_TOP| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_TOP| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_TOP| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 + CELL_TOP| Volume [angstrom^3]: 302.722 + CELL_TOP| Vector a [angstrom 5.038 0.000 0.000 |a| = 5.038 + CELL_TOP| Vector b [angstrom -2.519 4.363 0.000 |b| = 5.038 + CELL_TOP| Vector c [angstrom 0.000 0.000 13.772 |c| = 13.772 CELL_TOP| Angle (b,c), alpha [degree]: 90.000 CELL_TOP| Angle (a,c), beta [degree]: 90.000 - CELL_TOP| Angle (a,b), gamma [degree]: 90.000 - CELL_TOP| Numerically orthorhombic: YES - + CELL_TOP| Angle (a,b), gamma [degree]: 120.000 + CELL_TOP| Numerically orthorhombic: NO + GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. - CELL| Volume [angstrom^3]: 4499.480 - CELL| Vector a [angstrom]: 16.509 0.000 0.000 |a| = 16.509 - CELL| Vector b [angstrom]: 0.000 16.509 0.000 |b| = 16.509 - CELL| Vector c [angstrom]: 0.000 0.000 16.509 |c| = 16.509 + CELL| Volume [angstrom^3]: 302.722 + CELL| Vector a [angstrom]: 5.038 0.000 0.000 |a| = 5.038 + CELL| Vector b [angstrom]: -2.519 4.363 0.000 |b| = 5.038 + CELL| Vector c [angstrom]: 0.000 0.000 13.772 |c| = 13.772 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 - CELL| Angle (a,b), gamma [degree]: 90.000 - CELL| Numerically orthorhombic: YES + CELL| Angle (a,b), gamma [degree]: 120.000 + CELL| Numerically orthorhombic: NO - CELL_REF| Volume [angstrom^3]: 4499.480 - CELL_REF| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_REF| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_REF| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 + CELL_REF| Volume [angstrom^3]: 302.722 + CELL_REF| Vector a [angstrom 5.038 0.000 0.000 |a| = 5.038 + CELL_REF| Vector b [angstrom -2.519 4.363 0.000 |b| = 5.038 + CELL_REF| Vector c [angstrom 0.000 0.000 13.772 |c| = 13.772 CELL_REF| Angle (b,c), alpha [degree]: 90.000 CELL_REF| Angle (a,c), beta [degree]: 90.000 - CELL_REF| Angle (a,b), gamma [degree]: 90.000 - CELL_REF| Numerically orthorhombic: YES + CELL_REF| Angle (a,b), gamma [degree]: 120.000 + CELL_REF| Numerically orthorhombic: NO ******************************************************************************* ******************************************************************************* @@ -922,189 +147,542 @@ ** ** ** ... make the atoms dance ** ** ** - ** Copyright (C) by CP2K developers group (2000 - 2016) ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** ** ** ******************************************************************************* - DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS DFT| Multiplicity 1 - DFT| Number of spin states 1 + DFT| Number of spin states 2 DFT| Charge 0 DFT| Self-interaction correction (SIC) NO DFT| Cutoffs: density 1.000000E-10 DFT| gradient 1.000000E-10 DFT| tau 1.000000E-10 DFT| cutoff_smoothing_range 0.000000E+00 - DFT| XC density smoothing NN50 - DFT| XC derivatives NN50_SMOOTH + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + DFT+U| Method MULLIKEN + DFT+U| Check atomic kind information for details FUNCTIONAL| ROUTINE=NEW - FUNCTIONAL| BECKE88: - FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version} - FUNCTIONAL| LYP: - FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi - FUNCTIONAL| on} + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} vdW POTENTIAL| Pair Potential vdW POTENTIAL| DFT-D3 (Version 3.1) vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) vdW POTENTIAL| Zero Damping vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 vdW POTENTIAL| s6 Scaling Factor: 1.0000 - vdW POTENTIAL| sr6 Scaling Factor: 1.0940 - vdW POTENTIAL| s8 Scaling Factor: 1.6820 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 QS| Method: GPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 - QS| Density cutoff [a.u.]: 250.0 - QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 - QS| 2) grid level 83.3 - QS| 3) grid level 27.8 - QS| 4) grid level 9.3 + QS| Density cutoff [a.u.]: 200.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 200.0 + QS| 2) grid level 66.7 + QS| 3) grid level 22.2 + QS| 4) grid level 7.4 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 30.0 QS| Consistent realspace mapping and integration - QS| Interaction thresholds: eps_pgf_orb: 1.0E-15 + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 QS| eps_filter_matrix: 0.0E+00 - QS| eps_core_charge: 1.0E-14 - QS| eps_rho_gspace: 1.0E-12 - QS| eps_rho_rspace: 1.0E-12 - QS| eps_gvg_rspace: 1.0E-06 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 QS| eps_ppl: 1.0E-02 - QS| eps_ppnl: 1.0E-08 + QS| eps_ppnl: 3.2E-09 ATOMIC KIND INFORMATION - 1. Atomic kind: C Number of atoms: 4 + 1. Atomic kind: Fe1 Number of atoms: 6 - Orbital Basis Set DZVP-GTH + Orbital Basis Set DZVP-MOLOPT-SR-GTH - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient - 1 1 2s 4.336238 0.319274 - 1.288184 -0.025219 - 0.403777 -0.248447 - 0.118788 -0.057170 - - 1 2 3s 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.144208 - - 1 3 3px 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3py 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3pz 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - - 1 4 4px 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4py 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4pz 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - - 2 1 3dx2 0.550000 0.578155 - 2 1 3dxy 0.550000 1.001394 - 2 1 3dxz 0.550000 1.001394 - 2 1 3dy2 0.550000 0.578155 - 2 1 3dyz 0.550000 1.001394 - 2 1 3dz2 0.550000 0.578155 - - Potential information for GTH-BLYP-q4 + 1 1 2s 8.424366 -0.545589 + 4.825220 -0.832336 + 2.198939 0.958990 + 0.891661 0.416271 + 0.316231 0.012631 + 0.103474 -0.013505 + + 1 2 3s 8.424366 -0.106056 + 4.825220 -0.104587 + 2.198939 0.052318 + 0.891661 -0.169042 + 0.316231 0.061854 + 0.103474 0.122891 + + 1 3 4s 8.424366 -0.333477 + 4.825220 -0.289267 + 2.198939 -0.125861 + 0.891661 -1.004000 + 0.316231 0.780774 + 0.103474 -0.187846 + + 1 4 3px 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3py 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3pz 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + + 1 5 4px 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4py 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4pz 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + + 1 6 4dx2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dxy 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dxz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dy2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dyz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dz2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + + 1 7 5dx2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dxy 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dxz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dy2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dyz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dz2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + + 1 8 5fx3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fx2y 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fx2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxy2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxyz 8.424366 -4.419252 + 4.825220 2.020120 + 2.198939 -2.511108 + 0.891661 -1.864883 + 0.316231 -0.255438 + 0.103474 0.029474 + 1 8 5fxz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fy3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fy2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fyz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fz3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + + GTH Potential information for GTH-PBE-q16 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) - Gaussian exponent of the core charge distribution: 4.374886 - Electronic configuration (s p d ...): 2 2 + Gaussian exponent of the core charge distribution: 3.858025 + Electronic configuration (s p d ...): 4 6 6 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 - 0.338066 -9.136269 1.429260 + 0.360000 6.756789 -0.228833 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) - 0 0.302322 9.665512 - 1 0.286379 + 0 0.278263 0.629506 7.913132 + 7.913132 -10.215810 + 1 0.251383 -7.932133 7.697079 + 7.697079 -9.107307 + 2 0.222856 -12.385799 - 2. Atomic kind: H Number of atoms: 6 + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.000 - Orbital Basis Set DZVP-GTH + 2. Atomic kind: Fe2 Number of atoms: 6 - Number of orbital shell sets: 2 - Number of orbital shells: 3 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 5 - Number of spherical basis functions: 5 + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient - 1 1 1s 8.374435 -0.099425 - 1.805868 -0.148088 - 0.485253 -0.165568 - 0.165824 -0.102436 - - 1 2 2s 8.374435 0.000000 - 1.805868 0.000000 - 0.485253 0.000000 - 0.165824 0.185202 - - 2 1 2px 0.727000 0.956881 - 2 1 2py 0.727000 0.956881 - 2 1 2pz 0.727000 0.956881 - - Potential information for GTH-BLYP-q1 + 1 1 2s 8.424366 -0.545589 + 4.825220 -0.832336 + 2.198939 0.958990 + 0.891661 0.416271 + 0.316231 0.012631 + 0.103474 -0.013505 + + 1 2 3s 8.424366 -0.106056 + 4.825220 -0.104587 + 2.198939 0.052318 + 0.891661 -0.169042 + 0.316231 0.061854 + 0.103474 0.122891 + + 1 3 4s 8.424366 -0.333477 + 4.825220 -0.289267 + 2.198939 -0.125861 + 0.891661 -1.004000 + 0.316231 0.780774 + 0.103474 -0.187846 + + 1 4 3px 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3py 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3pz 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + + 1 5 4px 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4py 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4pz 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + + 1 6 4dx2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dxy 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dxz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dy2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dyz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dz2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + + 1 7 5dx2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dxy 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dxz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dy2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dyz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dz2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + + 1 8 5fx3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fx2y 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fx2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxy2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxyz 8.424366 -4.419252 + 4.825220 2.020120 + 2.198939 -2.511108 + 0.891661 -1.864883 + 0.316231 -0.255438 + 0.103474 0.029474 + 1 8 5fxz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fy3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fy2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fyz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fz3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + + GTH Potential information for GTH-PBE-q16 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) - Gaussian exponent of the core charge distribution: 12.500000 - Electronic configuration (s p d ...): 1 + Gaussian exponent of the core charge distribution: 3.858025 + Electronic configuration (s p d ...): 4 6 6 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 - 0.200000 -4.195961 0.730498 + 0.360000 6.756789 -0.228833 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.278263 0.629506 7.913132 + 7.913132 -10.215810 + 1 0.251383 -7.932133 7.697079 + 7.697079 -9.107307 + 2 0.222856 -12.385799 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.000 - 3. Atomic kind: O Number of atoms: 3 + 3. Atomic kind: O Number of atoms: 18 - Orbital Basis Set DZVP-GTH + Orbital Basis Set DZVP-MOLOPT-SR-GTH - Number of orbital shell sets: 2 + Number of orbital shell sets: 1 Number of orbital shells: 5 Number of primitive Cartesian functions: 5 Number of Cartesian basis functions: 14 @@ -1115,70 +693,102 @@ Set Shell Orbital Exponent Coefficient - 1 1 2s 8.304386 0.526521 - 2.457948 -0.055011 - 0.759737 -0.404341 - 0.213639 -0.086026 - - 1 2 3s 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.223960 - - 1 3 3px 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3py 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3pz 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - - 1 4 4px 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4py 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4pz 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - - 2 1 3dx2 1.185000 2.215218 - 2 1 3dxy 1.185000 3.836871 - 2 1 3dxz 1.185000 3.836871 - 2 1 3dy2 1.185000 2.215218 - 2 1 3dyz 1.185000 3.836871 - 2 1 3dz2 1.185000 2.215218 - - Potential information for GTH-BLYP-q6 + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) - Gaussian exponent of the core charge distribution: 8.438331 + Gaussian exponent of the core charge distribution: 8.360253 Electronic configuration (s p d ...): 2 4 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 - 0.243420 -16.991892 2.566142 + 0.244554 -16.667215 2.487311 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) - 0 0.220831 18.388851 - 1 0.217201 + 0 0.220956 18.337458 + 1 0.211332 MOLECULE KIND INFORMATION @@ -1190,310 +800,303 @@ TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - - Atoms: 13 - - Shell sets: 26 - - Shells: 53 - - Primitive Cartesian functions: 65 - - Cartesian basis functions: 128 - - Spherical basis functions: 121 - - Maximum angular momentum of- Orbital basis functions: 2 + - Atoms: 30 + - Shell sets: 30 + - Shells: 186 + - Primitive Cartesian functions: 162 + - Cartesian basis functions: 624 + - Spherical basis functions: 546 + + Maximum angular momentum of- Orbital basis functions: 3 - Local part of the GTH pseudopotential: 2 - - Non-local part of the GTH pseudopotential: 0 + - Non-local part of the GTH pseudopotential: 3 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass - 1 1 C 6 8.502557 13.615841 13.959087 4.00 12.0107 - 2 1 C 6 7.337961 15.436979 13.231602 4.00 12.0107 - 3 1 C 6 7.898228 15.711577 14.610790 4.00 12.0107 - 4 2 H 1 6.191067 15.347699 13.085878 1.00 1.0079 - 5 3 O 8 7.966143 14.222136 12.790193 6.00 15.9994 - 6 1 C 6 7.734765 16.557145 12.069222 4.00 12.0107 - 7 2 H 1 7.130790 15.862453 15.339187 1.00 1.0079 - 8 2 H 1 8.737614 16.468567 14.497932 1.00 1.0079 - 9 3 O 8 8.496264 14.451055 14.990319 6.00 15.9994 - 10 3 O 8 8.899322 12.523607 13.901094 6.00 15.9994 - 11 2 H 1 7.514778 17.615787 12.389690 1.00 1.0079 - 12 2 H 1 8.850553 16.479587 11.921136 1.00 1.0079 - 13 2 H 1 7.059051 16.153899 11.247693 1.00 1.0079 - - - - - SCF PARAMETERS Density guess: RESTART + 1 1 Fe 26 0.000000 0.000000 1.992808 16.00 55.8450 + 2 2 Fe 26 0.000000 0.000000 8.878808 16.00 55.8450 + 3 1 Fe 26 0.000000 0.000000 11.779192 16.00 55.8450 + 4 2 Fe 26 0.000000 0.000000 4.893192 16.00 55.8450 + 5 1 Fe 26 2.519000 1.454345 6.583475 16.00 55.8450 + 6 2 Fe 26 2.519000 1.454345 13.469475 16.00 55.8450 + 7 1 Fe 26 2.519000 1.454345 2.597858 16.00 55.8450 + 8 2 Fe 26 2.519000 1.454345 9.483858 16.00 55.8450 + 9 1 Fe 26 0.000000 2.908691 11.174142 16.00 55.8450 + 10 2 Fe 26 0.000000 2.908691 4.288142 16.00 55.8450 + 11 1 Fe 26 0.000000 2.908691 7.188525 16.00 55.8450 + 12 2 Fe 26 0.000000 2.908691 0.302525 16.00 55.8450 + 13 3 O 8 1.541124 0.000000 3.443000 6.00 15.9994 + 14 3 O 8 1.748438 3.028383 3.443000 6.00 15.9994 + 15 3 O 8 -0.770562 1.334653 3.443000 6.00 15.9994 + 16 3 O 8 0.770562 1.334653 10.329000 6.00 15.9994 + 17 3 O 8 -1.748438 3.028383 10.329000 6.00 15.9994 + 18 3 O 8 3.496876 0.000000 10.329000 6.00 15.9994 + 19 3 O 8 4.060124 1.454345 8.033667 6.00 15.9994 + 20 3 O 8 1.748438 0.119693 8.033667 6.00 15.9994 + 21 3 O 8 1.748438 2.788998 8.033667 6.00 15.9994 + 22 3 O 8 3.289562 2.788998 1.147667 6.00 15.9994 + 23 3 O 8 3.289562 0.119693 1.147667 6.00 15.9994 + 24 3 O 8 0.977876 1.454345 1.147667 6.00 15.9994 + 25 3 O 8 1.541124 2.908691 12.624333 6.00 15.9994 + 26 3 O 8 -0.770562 1.574038 12.624333 6.00 15.9994 + 27 3 O 8 -0.770562 4.243343 12.624333 6.00 15.9994 + 28 3 O 8 0.770562 4.243343 5.738333 6.00 15.9994 + 29 3 O 8 0.770562 1.574038 5.738333 6.00 15.9994 + 30 3 O 8 -1.541124 2.908691 5.738333 6.00 15.9994 + + + + + SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- - max_scf: 50 + max_scf: 1 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- - eps_scf: 1.00E-06 + eps_scf: 3.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- - Outer loop SCF in use - No variables optimised in outer loop - eps_scf 1.00E-06 - max_scf 10 - No outer loop optimization - step_size 3.00E-02 + No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Grid distributed over 28 processors PW_GRID| Real space group dimensions 28 1 PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 250.0 + PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -112 112 Points: 225 - PW_GRID| Bounds 2 -112 112 Points: 225 - PW_GRID| Bounds 3 -112 112 Points: 225 - PW_GRID| Volume element (a.u.^3) 0.2666E-02 Volume (a.u.^3) 30363.9949 + PW_GRID| Bounds 1 -32 31 Points: 64 + PW_GRID| Bounds 2 -32 31 Points: 64 + PW_GRID| Bounds 3 -90 89 Points: 180 + PW_GRID| Volume element (a.u.^3) 0.2771E-02 Volume (a.u.^3) 2042.8693 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 406808.0 407025 406800 - PW_GRID| G-Rays 1808.0 1809 1808 - PW_GRID| Real Space Points 406808.0 455625 405000 + PW_GRID| G-Vectors 26331.4 26368 26304 + PW_GRID| G-Rays 411.4 412 411 + PW_GRID| Real Space Points 26331.4 34560 23040 PW_GRID| Information for grid number 2 PW_GRID| Grid distributed over 28 processors PW_GRID| Real space group dimensions 28 1 PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 83.3 + PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -67 67 Points: 135 - PW_GRID| Bounds 2 -67 67 Points: 135 - PW_GRID| Bounds 3 -67 67 Points: 135 - PW_GRID| Volume element (a.u.^3) 0.1234E-01 Volume (a.u.^3) 30363.9949 + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -48 47 Points: 96 + PW_GRID| Volume element (a.u.^3) 0.1642E-01 Volume (a.u.^3) 2042.8693 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 87870.5 88020 87750 - PW_GRID| G-Rays 650.9 652 650 - PW_GRID| Real Space Points 87870.5 91125 72900 + PW_GRID| G-Vectors 4443.4 4680 4212 + PW_GRID| G-Rays 123.4 130 117 + PW_GRID| Real Space Points 4443.4 6912 3456 PW_GRID| Information for grid number 3 PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 + PW_GRID| Real space group dimensions 2 14 PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 27.8 + PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -37 37 Points: 75 - PW_GRID| Bounds 2 -37 37 Points: 75 - PW_GRID| Bounds 3 -37 37 Points: 75 - PW_GRID| Volume element (a.u.^3) 0.7197E-01 Volume (a.u.^3) 30363.9949 + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -30 29 Points: 60 + PW_GRID| Volume element (a.u.^3) 0.5911E-01 Volume (a.u.^3) 2042.8693 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 15067.0 15150 14850 - PW_GRID| G-Rays 200.9 202 198 - PW_GRID| Real Space Points 15067.0 16875 11250 + PW_GRID| G-Vectors 1234.3 1320 1176 + PW_GRID| G-Rays 51.4 55 49 + PW_GRID| Real Space Points 1234.3 1440 720 PW_GRID| Information for grid number 4 PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 + PW_GRID| Real space group dimensions 2 14 PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 9.3 + PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -22 22 Points: 45 - PW_GRID| Bounds 2 -22 22 Points: 45 - PW_GRID| Bounds 3 -22 22 Points: 45 - PW_GRID| Volume element (a.u.^3) 0.3332 Volume (a.u.^3) 30363.9949 + PW_GRID| Bounds 1 -6 5 Points: 12 + PW_GRID| Bounds 2 -6 5 Points: 12 + PW_GRID| Bounds 3 -16 15 Points: 32 + PW_GRID| Volume element (a.u.^3) 0.4433 Volume (a.u.^3) 2042.8693 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 3254.5 3285 3195 - PW_GRID| G-Rays 72.3 73 71 - PW_GRID| Real Space Points 3254.5 4050 2025 + PW_GRID| G-Vectors 164.6 216 108 + PW_GRID| G-Rays 13.7 18 9 + PW_GRID| Real Space Points 164.6 192 0 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 - RS_GRID| Bounds 1 -112 112 Points: 225 - RS_GRID| Bounds 2 -112 112 Points: 225 - RS_GRID| Bounds 3 -112 112 Points: 225 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 25 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 25 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 106.2 107 106 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 82.1 83 82 + RS_GRID| Bounds 1 -32 31 Points: 64 + RS_GRID| Bounds 2 -32 31 Points: 64 + RS_GRID| Bounds 3 -90 89 Points: 180 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 RS_GRID| Information for grid number 2 - RS_GRID| Bounds 1 -67 67 Points: 135 - RS_GRID| Bounds 2 -67 67 Points: 135 - RS_GRID| Bounds 3 -67 67 Points: 135 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 28 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 28 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 89.8 90 89 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 75.3 76 75 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -48 47 Points: 96 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 RS_GRID| Information for grid number 3 - RS_GRID| Bounds 1 -37 37 Points: 75 - RS_GRID| Bounds 2 -37 37 Points: 75 - RS_GRID| Bounds 3 -37 37 Points: 75 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -30 29 Points: 60 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 - RS_GRID| Bounds 1 -22 22 Points: 45 - RS_GRID| Bounds 2 -22 22 Points: 45 - RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Bounds 1 -6 5 Points: 12 + RS_GRID| Bounds 2 -6 5 Points: 12 + RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Real space fully replicated RS_GRID| Group size 1 - DISTRIBUTION OF THE PARTICLES (ROWS) - Process row Number of particles Number of matrix rows - 0 7 -1 - 1 6 -1 - Sum 13 -1 - - DISTRIBUTION OF THE PARTICLES (COLUMNS) - Process col Number of particles Number of matrix columns - 0 1 -1 - 1 1 -1 - 2 1 -1 - 3 1 -1 - 4 1 -1 - 5 1 -1 - 6 1 -1 - 7 1 -1 - 8 1 -1 - 9 1 -1 - 10 1 -1 - 11 1 -1 - 12 1 -1 - 13 0 -1 - Sum 13 -1 - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 261 - Total number of matrix elements: 26357 - Average number of particle pairs: 10 - Maximum number of particle pairs: 25 - Average number of matrix element: 942 - Maximum number of matrix elements: 3393 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 91 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 4 - Maximum number of blocks per CPU: 5 - Average number of matrix elements per CPU: 295 - Maximum number of matrix elements per CPU: 647 - - Number of electrons: 40 - Number of occupied orbitals: 20 - Number of molecular orbitals: 20 - - Number of orbital functions: 121 - Number of independent orbital functions: 121 + Spin 1 - Extrapolation method: initial_guess + Number of electrons: 150 + Number of occupied orbitals: 150 + Number of molecular orbitals: 150 + + Spin 2 - *** WARNING in qs_initial_guess.F:262 :: User requested to restart the *** - *** wavefunction from the file named: ./Solv_0.37-0.0-RESTART.wfn. This *** - *** file does not exist. Please check the existence of the file or change *** - *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation *** - *** continues using ATOMIC GUESS. *** + Number of electrons: 150 + Number of occupied orbitals: 150 + Number of molecular orbitals: 150 + Number of orbital functions: 546 + Number of independent orbital functions: 546 + + Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind - Guess for atomic kind: C + Guess for atomic kind: Fe1 Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 4.00 - Total number of electrons 6.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 2.00 - + Total number of core electrons 10.00 + Total number of valence electrons 13.00 + Total number of electrons 23.00 + Multiplicity sextet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 0.00 + ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* - 1 0.327231 -5.171846354414 - 2 0.243406 -5.237407211855 - 3 0.585645E-03 -5.283736081319 - 4 0.113344E-04 -5.283736390449 - 5 0.562146E-05 -5.283736390525 - 6 0.373780E-05 -5.283736390538 - 7 0.387614E-07 -5.283736390549 - - Energy components [Hartree] Total Energy :: -5.283736390549 - Band Energy :: -1.318690543615 - Kinetic Energy :: 3.419941553466 - Potential Energy :: -8.703677944015 - Virial (-V/T) :: 2.544978564091 - Core Energy :: -8.294092137394 - XC Energy :: -1.376676470246 - Coulomb Energy :: 4.387032217090 - Total Pseudopotential Energy :: -11.748318778537 - Local Pseudopotential Energy :: -12.388386202901 - Nonlocal Pseudopotential Energy :: 0.640067424364 - Confinement :: 0.342850876775 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.483269 -13.150417 - - 1 1 2.000 -0.176076 -4.791281 - - - Total Electron Density at R=0: 0.000246 - - Guess for atomic kind: H + 1 2.54209 -120.150614842433 + 2 1.43784 -120.903351751461 + 3 0.736235E-01 -120.985109878427 + 4 0.120693E-01 -120.985393690991 + 5 0.262156E-02 -120.985401118823 + 6 0.157468E-02 -120.985401426562 + 7 0.698268E-04 -120.985401612034 + 8 0.487778E-04 -120.985401612190 + 9 0.441372E-04 -120.985401612211 + 10 0.115128E-05 -120.985401612298 + 11 0.585531E-06 -120.985401612298 + + Energy components [Hartree] Total Energy :: -120.985401612298 + Band Energy :: -39.640843232782 + Kinetic Energy :: 64.276269679946 + Potential Energy :: -185.261671292244 + Virial (-V/T) :: 2.882271672185 + Core Energy :: -194.271167227349 + XC Energy :: -11.804081492160 + Coulomb Energy :: 85.089847107212 + Total Pseudopotential Energy :: -258.570236844263 + Local Pseudopotential Energy :: -236.048731410826 + Nonlocal Pseudopotential Energy :: -22.521505433437 + Confinement :: 0.227999369674 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -5.019588 -136.589933 + 1 beta 0 1.000 -4.775625 -129.951372 + + 1 alpha 1 3.000 -3.674975 -100.001167 + 1 beta 1 3.000 -3.438324 -93.561566 + + 1 alpha 2 5.000 -1.701146 -46.290539 + 1 beta 2 0.000 -1.485400 -40.419800 + + + Total Electron Density at R=0: 0.000188 + + Guess for atomic kind: Fe2 Electronic structure - Total number of core electrons 0.00 - Total number of valence electrons 1.00 - Total number of electrons 1.00 - Multiplicity not specified - S 1.00 - + Total number of core electrons 10.00 + Total number of valence electrons 13.00 + Total number of electrons 23.00 + Multiplicity sextet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 0.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* - 1 0.146049E-02 -0.421767924009 - 2 0.155986E-03 -0.421770124406 - 3 0.193312E-07 -0.421770149791 - - Energy components [Hartree] Total Energy :: -0.421770149791 - Band Energy :: -0.187795475903 - Kinetic Energy :: 0.476713143506 - Potential Energy :: -0.898483293297 - Virial (-V/T) :: 1.884746215910 - Core Energy :: -0.480212605621 - XC Energy :: -0.252068122890 - Coulomb Energy :: 0.310510578720 - Total Pseudopotential Energy :: -0.973576798689 - Local Pseudopotential Energy :: -0.973576798689 - Nonlocal Pseudopotential Energy :: 0.000000000000 - Confinement :: 0.166510495623 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 1.000 -0.187795 -5.110175 - - - Total Electron Density at R=0: 0.223082 + 1 2.54209 -120.150614842433 + 2 1.43784 -120.903351751461 + 3 0.736235E-01 -120.985109878427 + 4 0.120693E-01 -120.985393690991 + 5 0.262156E-02 -120.985401118823 + 6 0.157468E-02 -120.985401426562 + 7 0.698268E-04 -120.985401612034 + 8 0.487778E-04 -120.985401612190 + 9 0.441372E-04 -120.985401612210 + 10 0.115128E-05 -120.985401612297 + 11 0.585535E-06 -120.985401612298 + + Energy components [Hartree] Total Energy :: -120.985401612298 + Band Energy :: -39.640843232767 + Kinetic Energy :: 64.276269679939 + Potential Energy :: -185.261671292237 + Virial (-V/T) :: 2.882271672185 + Core Energy :: -194.271167227344 + XC Energy :: -11.804081492159 + Coulomb Energy :: 85.089847107206 + Total Pseudopotential Energy :: -258.570236844251 + Local Pseudopotential Energy :: -236.048731410817 + Nonlocal Pseudopotential Energy :: -22.521505433434 + Confinement :: 0.227999369674 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.775625 -129.951372 + 1 beta 0 1.000 -5.019588 -136.589933 + + 1 alpha 1 3.000 -3.438324 -93.561566 + 1 beta 1 3.000 -3.674975 -100.001167 + + 1 alpha 2 0.000 -1.485400 -40.419800 + 1 beta 2 5.000 -1.701146 -46.290539 + + + Total Electron Density at R=0: 0.000188 Guess for atomic kind: O @@ -1504,44 +1107,52 @@ Multiplicity not specified S [ 2.00] 2.00 P 4.00 - + ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* - 1 1.69938 -14.798518114414 - 2 2.16886 -14.874253792865 - 3 0.907499E-01 -15.651960249323 - 4 0.348940E-02 -15.653277219447 - 5 0.142526E-02 -15.653278829294 - 6 0.884102E-03 -15.653279027439 - 7 0.268715E-04 -15.653279151165 - 8 0.171415E-06 -15.653279151285 - - Energy components [Hartree] Total Energy :: -15.653279151285 - Band Energy :: -2.985013233435 - Kinetic Energy :: 11.847839736451 - Potential Energy :: -27.501118887736 - Virial (-V/T) :: 2.321192681492 - Core Energy :: -26.146913442065 - XC Energy :: -3.156740274181 - Coulomb Energy :: 13.650374564961 - Total Pseudopotential Energy :: -38.029576734215 - Local Pseudopotential Energy :: -39.318981387664 - Nonlocal Pseudopotential Energy :: 1.289404653450 - Confinement :: 0.348235556985 + 1 1.67054 -14.836051221656 + 2 2.12470 -14.897900780399 + 3 0.100150 -15.654295189160 + 4 0.189307E-01 -15.655828842238 + 5 0.464435E-02 -15.655882433232 + 6 0.259395E-02 -15.655884790195 + 7 0.516014E-04 -15.655885857622 + 8 0.157374E-05 -15.655885858066 + 9 0.783512E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983129541149 + Kinetic Energy :: 11.754767937471 + Potential Energy :: -27.410653795537 + Virial (-V/T) :: 2.331875366774 + Core Energy :: -26.153524299614 + XC Energy :: -3.157392735430 + Coulomb Energy :: 13.655031176977 + Total Pseudopotential Energy :: -37.943031004163 + Local Pseudopotential Energy :: -39.220423834999 + Nonlocal Pseudopotential Energy :: 1.277392830837 + Confinement :: 0.347387670777 Orbital energies State L Occupation Energy[a.u.] Energy[eV] - 1 0 2.000 -0.860035 -23.402743 - - 1 1 4.000 -0.316236 -8.605214 - + 1 0 2.000 -0.861523 -23.443221 + + 1 1 4.000 -0.315021 -8.572160 + - Total Electron Density at R=0: 0.000665 - Re-scaling the density matrix to get the right number of electrons + Total Electron Density at R=0: 0.000093 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 150 131.956 1.137 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor - 40 40.000 1.000 + 150 131.956 1.137 SCF WAVEFUNCTION OPTIMIZATION @@ -1561,472 +1172,180 @@ Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 1 OT DIIS 0.80E-01 0.6 0.12211697 -69.9227646320 -6.99E+01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 2 OT DIIS 0.80E-01 0.8 0.08397991 -71.5488849278 -1.63E+00 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 3 OT DIIS 0.80E-01 0.8 0.06432705 -72.3568418033 -8.08E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 4 OT DIIS 0.80E-01 0.8 0.05737364 -73.1900458544 -8.33E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 5 OT DIIS 0.80E-01 0.8 0.03623630 -73.7413152872 -5.51E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 6 OT DIIS 0.80E-01 0.8 0.02687733 -73.9835995051 -2.42E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 7 OT DIIS 0.80E-01 0.8 0.01682164 -74.0451613466 -6.16E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 8 OT DIIS 0.80E-01 0.8 0.01172379 -74.1060462003 -6.09E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 9 OT DIIS 0.80E-01 0.9 0.00685204 -74.1347934213 -2.87E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 10 OT DIIS 0.80E-01 0.8 0.00557939 -74.1452592701 -1.05E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 11 OT DIIS 0.80E-01 0.8 0.00529907 -74.1545329360 -9.27E-03 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 12 OT DIIS 0.80E-01 0.8 0.00204013 -74.1583772496 -3.84E-03 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 13 OT DIIS 0.80E-01 0.8 0.00125361 -74.1604256086 -2.05E-03 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 14 OT DIIS 0.80E-01 0.8 0.00081727 -74.1611323749 -7.07E-04 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 15 OT DIIS 0.80E-01 0.8 0.00059499 -74.1614246428 -2.92E-04 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 16 OT DIIS 0.80E-01 0.8 0.00040833 -74.1616124349 -1.88E-04 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 17 OT DIIS 0.80E-01 0.8 0.00032383 -74.1616836330 -7.12E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 18 OT DIIS 0.80E-01 0.8 0.00024259 -74.1617425930 -5.90E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 19 OT DIIS 0.80E-01 0.8 0.00019028 -74.1617752692 -3.27E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 20 OT DIIS 0.80E-01 0.8 0.00014769 -74.1617987237 -2.35E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 21 OT DIIS 0.80E-01 0.8 0.00011570 -74.1618110663 -1.23E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 22 OT DIIS 0.80E-01 0.8 0.00009372 -74.1618181547 -7.09E-06 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 23 OT DIIS 0.80E-01 0.8 0.00007276 -74.1618237906 -5.64E-06 + *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges. Check your input, if *** + *** this warning persists or try a different method! *** - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 + 1 OT DIIS 0.80E-01 1.8 0.02028625 -1761.4177347284 -1.76E+03 - 24 OT DIIS 0.80E-01 0.8 0.00005773 -74.1618267716 -2.98E-06 + Leaving inner SCF loop after reaching 1 steps. - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - 25 OT DIIS 0.80E-01 0.8 0.00004629 -74.1618286021 -1.83E-06 + Electronic density on regular grids: -299.9999999986 0.0000000014 + Core density on regular grids: 300.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000014 + Total charge density g-space grids: 0.0000000014 - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 + Overlap energy of the core charge distribution: 0.00000000000003 + Self energy of the core charge distribution: -3154.68061722574021 + Core Hamiltonian energy: 935.66202309714276 + Hartree energy: 690.69767703020932 + Exchange-correlation energy: -232.91317595479714 + Dispersion energy: -0.14404267231287 - 26 OT DIIS 0.80E-01 0.8 0.00003663 -74.1618296881 -1.09E-06 + DFT+U energy: -0.03959900290022 - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 + Total energy: -1761.41773472839827 - 27 OT DIIS 0.80E-01 0.8 0.00002919 -74.1618303402 -6.52E-07 + *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 28 OT DIIS 0.80E-01 0.8 0.00002316 -74.1618307348 -3.95E-07 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 29 OT DIIS 0.80E-01 0.8 0.00001912 -74.1618309323 -1.98E-07 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 30 OT DIIS 0.80E-01 0.8 0.00001585 -74.1618310522 -1.20E-07 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 31 OT DIIS 0.80E-01 0.8 0.00001283 -74.1618311407 -8.86E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 32 OT DIIS 0.80E-01 0.8 0.00001054 -74.1618311976 -5.69E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 33 OT DIIS 0.80E-01 0.8 0.00000864 -74.1618312407 -4.31E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 34 OT DIIS 0.80E-01 0.8 0.00000720 -74.1618312662 -2.54E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 35 OT DIIS 0.80E-01 0.8 0.00000603 -74.1618312851 -1.89E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 36 OT DIIS 0.80E-01 0.8 0.00000510 -74.1618313004 -1.53E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 37 OT DIIS 0.80E-01 0.8 0.00000446 -74.1618313105 -1.01E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 38 OT DIIS 0.80E-01 0.8 0.00000385 -74.1618313187 -8.25E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 39 OT DIIS 0.80E-01 0.8 0.00000332 -74.1618313255 -6.75E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 40 OT DIIS 0.80E-01 0.8 0.00000288 -74.1618313308 -5.30E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 41 OT DIIS 0.80E-01 0.8 0.00000245 -74.1618313356 -4.81E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 42 OT DIIS 0.80E-01 0.8 0.00000212 -74.1618313387 -3.05E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 43 OT DIIS 0.80E-01 0.8 0.00000178 -74.1618313411 -2.49E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 44 OT DIIS 0.80E-01 0.8 0.00000148 -74.1618313429 -1.80E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 45 OT DIIS 0.80E-01 0.8 0.00000124 -74.1618313441 -1.15E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 46 OT DIIS 0.80E-01 0.9 0.00000101 -74.1618313448 -7.33E-10 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 47 OT DIIS 0.80E-01 0.8 0.00000081 -74.1618313453 -4.29E-10 - - *** SCF run converged in 47 steps *** - - - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - Overlap energy of the core charge distribution: 0.00000242417664 - Self energy of the core charge distribution: -187.02580487381152 - Core Hamiltonian energy: 55.54257423380538 - Hartree energy: 76.76711718225495 - Exchange-correlation energy: -19.43594060717809 - Dispersion energy: -0.00977970450525 - - Total energy: -74.16183134525791 - - outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -74.1618313453 - outer SCF loop converged in 1 iterations or 47 steps + Integrated absolute spin density : 58.8663280160 + Ideal and single determinant S**2 : 0.000000 29.993294 !-----------------------------------------------------------------------------! Mulliken Population Analysis - # Atom Element Kind Atomic population Net charge - 1 C 1 3.984867 0.015133 - 2 C 1 4.077879 -0.077879 - 3 C 1 3.913577 0.086423 - 4 H 2 0.898355 0.101645 - 5 O 3 6.208620 -0.208620 - 6 C 1 4.255056 -0.255056 - 7 H 2 0.878166 0.121834 - 8 H 2 0.895576 0.104424 - 9 O 3 6.133234 -0.133234 - 10 O 3 6.093371 -0.093371 - 11 H 2 0.894525 0.105475 - 12 H 2 0.886697 0.113303 - 13 H 2 0.880075 0.119925 - # Total charge 40.000000 0.000000 + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 Fe 1 9.198415 4.240345 2.561240 4.958071 + 2 Fe 2 4.240344 9.198416 2.561240 -4.958072 + 3 Fe 1 9.198415 4.240345 2.561240 4.958071 + 4 Fe 2 4.240344 9.198416 2.561240 -4.958072 + 5 Fe 1 9.198399 4.240321 2.561279 4.958078 + 6 Fe 2 4.240321 9.198399 2.561280 -4.958079 + 7 Fe 1 9.198413 4.240337 2.561250 4.958076 + 8 Fe 2 4.240336 9.198413 2.561251 -4.958077 + 9 Fe 1 9.198413 4.240337 2.561250 4.958076 + 10 Fe 2 4.240336 9.198413 2.561251 -4.958077 + 11 Fe 1 9.198399 4.240321 2.561279 4.958078 + 12 Fe 2 4.240321 9.198399 2.561280 -4.958079 + 13 O 3 3.853738 3.853757 -1.707495 -0.000019 + 14 O 3 3.853764 3.853764 -1.707528 0.000000 + 15 O 3 3.853757 3.853738 -1.707495 0.000019 + 16 O 3 3.853764 3.853764 -1.707528 0.000000 + 17 O 3 3.853757 3.853738 -1.707495 0.000019 + 18 O 3 3.853738 3.853757 -1.707495 -0.000019 + 19 O 3 3.853736 3.853756 -1.707492 -0.000019 + 20 O 3 3.853764 3.853763 -1.707528 0.000001 + 21 O 3 3.853755 3.853737 -1.707492 0.000017 + 22 O 3 3.853764 3.853764 -1.707528 -0.000000 + 23 O 3 3.853756 3.853736 -1.707492 0.000020 + 24 O 3 3.853738 3.853755 -1.707492 -0.000017 + 25 O 3 3.853738 3.853755 -1.707492 -0.000017 + 26 O 3 3.853764 3.853764 -1.707528 -0.000000 + 27 O 3 3.853756 3.853736 -1.707492 0.000020 + 28 O 3 3.853764 3.853763 -1.707528 0.000001 + 29 O 3 3.853755 3.853737 -1.707492 0.000017 + 30 O 3 3.853736 3.853756 -1.707492 -0.000019 + # Total charge and spin 150.000000 150.000000 0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges - #Atom Element Kind Ref Charge Population Net charge - 1 C 1 4.000 3.350 0.650 - 2 C 1 4.000 3.767 0.233 - 3 C 1 4.000 3.835 0.165 - 4 H 2 1.000 0.952 0.048 - 5 O 3 6.000 6.476 -0.476 - 6 C 1 4.000 4.086 -0.086 - 7 H 2 1.000 0.909 0.091 - 8 H 2 1.000 0.929 0.071 - 9 O 3 6.000 6.428 -0.428 - 10 O 3 6.000 6.407 -0.407 - 11 H 2 1.000 0.961 0.039 - 12 H 2 1.000 0.952 0.048 - 13 H 2 1.000 0.948 0.052 + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 Fe 1 16.000 10.314 5.463 4.851 0.223 + 2 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 3 Fe 1 16.000 10.314 5.463 4.851 0.223 + 4 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 5 Fe 1 16.000 10.314 5.463 4.851 0.223 + 6 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 7 Fe 1 16.000 10.314 5.463 4.851 0.223 + 8 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 9 Fe 1 16.000 10.314 5.463 4.851 0.223 + 10 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 11 Fe 1 16.000 10.314 5.463 4.851 0.223 + 12 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 13 O 3 6.000 3.074 3.074 -0.000 -0.148 + 14 O 3 6.000 3.074 3.074 0.000 -0.148 + 15 O 3 6.000 3.074 3.074 0.000 -0.148 + 16 O 3 6.000 3.074 3.074 0.000 -0.148 + 17 O 3 6.000 3.074 3.074 0.000 -0.148 + 18 O 3 6.000 3.074 3.074 -0.000 -0.148 + 19 O 3 6.000 3.074 3.074 -0.000 -0.148 + 20 O 3 6.000 3.074 3.074 0.000 -0.148 + 21 O 3 6.000 3.074 3.074 0.000 -0.148 + 22 O 3 6.000 3.074 3.074 -0.000 -0.148 + 23 O 3 6.000 3.074 3.074 0.000 -0.148 + 24 O 3 6.000 3.074 3.074 -0.000 -0.148 + 25 O 3 6.000 3.074 3.074 -0.000 -0.148 + 26 O 3 6.000 3.074 3.074 -0.000 -0.148 + 27 O 3 6.000 3.074 3.074 0.000 -0.148 + 28 O 3 6.000 3.074 3.074 0.000 -0.148 + 29 O 3 6.000 3.074 3.074 0.000 -0.148 + 30 O 3 6.000 3.074 3.074 -0.000 -0.148 Total Charge 0.000 !-----------------------------------------------------------------------------! - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 + *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges. Check your input, if *** + *** this warning persists or try a different method! *** + + *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges. Check your input, if *** + *** this warning persists or try a different method! *** - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -74.161831345521179 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1766.225653832774242 ATOMIC FORCES in [a.u.] # Atom Kind Element X Y Z - 1 1 C -0.02543205 0.04647274 -0.04576210 - 2 1 C -0.02384518 0.04070368 -0.06382020 - 3 1 C 0.02413716 0.00267013 -0.01594700 - 4 2 H 0.02331229 -0.00303660 0.01752014 - 5 3 O -0.00330258 -0.00031879 0.01926047 - 6 1 C -0.01124607 -0.02554273 0.02814433 - 7 2 H -0.01321314 0.01947427 0.01821504 - 8 2 H -0.01528903 -0.00477150 0.01334457 - 9 3 O 0.00705728 0.00564402 0.03059922 - 10 3 O 0.03607999 -0.08625169 0.01012960 - 11 2 H -0.00531559 -0.01159595 -0.00486571 - 12 2 H -0.01370828 -0.00250871 -0.00716084 - 13 2 H 0.02104090 0.01869862 0.00050029 - SUM OF ATOMIC FORCES 0.00027571 -0.00036251 0.00015781 0.00048201 + 1 1 Fe 0.00021561 0.00034116 0.00317438 + 2 2 Fe -0.00021697 -0.00027978 0.00317440 + 3 1 Fe -0.00017983 -0.00032126 -0.00315870 + 4 2 Fe 0.00018114 0.00029976 -0.00315876 + 5 1 Fe 0.00017702 0.00029234 0.00344790 + 6 2 Fe -0.00019383 -0.00022206 0.00344792 + 7 1 Fe -0.00015795 -0.00026945 -0.00342977 + 8 2 Fe 0.00014710 0.00025482 -0.00342982 + 9 1 Fe 0.00019366 0.00028930 0.00344520 + 10 2 Fe -0.00018286 -0.00023491 0.00344521 + 11 1 Fe -0.00014131 -0.00027253 -0.00343196 + 12 2 Fe 0.00015806 0.00024194 -0.00343201 + 13 3 O 0.01425438 -0.00005072 -0.00001088 + 14 3 O -0.00708841 -0.01231098 0.00004367 + 15 3 O -0.00713118 0.01235320 0.00000748 + 16 3 O 0.00709789 0.01231643 -0.00001565 + 17 3 O 0.00712170 -0.01234776 0.00002053 + 18 3 O -0.01425432 0.00002189 0.00003555 + 19 3 O 0.01182370 -0.00334309 -0.00003683 + 20 3 O -0.00879899 -0.00851906 0.00001763 + 21 3 O -0.00295797 0.01180748 0.00001105 + 22 3 O 0.00297960 0.01189104 -0.00001362 + 23 3 O 0.00875765 -0.00859646 -0.00000546 + 24 3 O -0.01169411 -0.00334302 0.00001109 + 25 3 O 0.01170457 0.00329778 -0.00007042 + 26 3 O -0.00296861 -0.01189738 -0.00001440 + 27 3 O -0.00875812 0.00859734 0.00000546 + 28 3 O 0.00879946 0.00851995 -0.00001764 + 29 3 O 0.00294698 -0.01181382 -0.00003905 + 30 3 O -0.01183406 0.00329784 -0.00002250 + SUM OF ATOMIC FORCES 0.00000000 0.00000000 -0.00000000 0.00000000 + + STRESS TENSOR [GPa] + + X Y Z + X -7.95728223 -0.07686533 0.00049141 + Y -0.07686533 -8.05678106 -0.01863861 + Z 0.00049141 -0.01863861 -8.18444753 + + 1/3 Trace(stress tensor): -8.06617027E+00 + + Det(stress tensor) : -5.24654468E+02 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -8.18769093 -8.09567402 -7.91514587 + + 0.05548079 0.47828752 0.87644905 + 0.17259431 0.85999286 -0.48023273 + 0.98342925 -0.17791381 0.03483662 ------------------------------------------------------------------------------- - - @@ -2034,67 +1353,118 @@ - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC - flops 5 x 20 x 20 24000 100.0% 0.0% 0.0% - flops 13 x 20 x 20 72800 100.0% 0.0% 0.0% - flops 5 x 5 x 20 1050000 100.0% 0.0% 0.0% - flops 5 x 13 x 20 2730000 100.0% 0.0% 0.0% - flops 13 x 5 x 20 2730000 100.0% 0.0% 0.0% - flops 54 x 20 x 5 3110400 100.0% 0.0% 0.0% - flops 5 x 20 x 5 3636000 100.0% 0.0% 0.0% - flops 67 x 20 x 5 3859200 100.0% 0.0% 0.0% - flops 20 x 20 x 5 4512000 100.0% 0.0% 0.0% - flops 20 x 20 x 20 6672000 100.0% 0.0% 0.0% - flops 54 x 20 x 13 9434880 100.0% 0.0% 0.0% - flops 13 x 13 x 20 9464000 100.0% 0.0% 0.0% - flops 54 x 20 x 20 10108800 100.0% 0.0% 0.0% - flops 5 x 20 x 13 11029200 100.0% 0.0% 0.0% - flops 13 x 20 x 5 11029200 100.0% 0.0% 0.0% - flops 67 x 20 x 13 11706240 100.0% 0.0% 0.0% - flops 67 x 20 x 20 12542400 100.0% 0.0% 0.0% - flops 20 x 20 x 13 13686400 100.0% 0.0% 0.0% - flops 13 x 20 x 13 33455240 100.0% 0.0% 0.0% - flops total 150.852760E+06 100.0% 0.0% 0.0% - flops max/rank 87.058120E+06 100.0% 0.0% 0.0% + flops 22 x 22 x 26 100672 0.0% 100.0% 0.0% + flops 22 x 22 x 52 201344 0.0% 100.0% 0.0% + flops 32 x 22 x 26 292864 0.0% 100.0% 0.0% + flops 22 x 32 x 26 292864 0.0% 100.0% 0.0% + flops 64 x 22 x 22 371712 0.0% 100.0% 0.0% + flops 86 x 22 x 22 499488 0.0% 100.0% 0.0% + flops 32 x 22 x 52 585728 0.0% 100.0% 0.0% + flops 22 x 32 x 52 585728 0.0% 100.0% 0.0% + flops 22 x 22 x 39 755040 0.0% 100.0% 0.0% + flops 64 x 22 x 26 878592 0.0% 100.0% 0.0% + flops 13 x 22 x 22 906048 0.0% 100.0% 0.0% + flops 86 x 22 x 26 1180608 0.0% 100.0% 0.0% + flops 26 x 22 x 22 1208064 0.0% 100.0% 0.0% + flops 64 x 22 x 52 1757184 0.0% 100.0% 0.0% + flops 32 x 32 x 26 2129920 0.0% 100.0% 0.0% + flops 64 x 22 x 32 2162688 0.0% 100.0% 0.0% + flops 64 x 32 x 22 2162688 0.0% 100.0% 0.0% + flops 32 x 22 x 39 2196480 0.0% 100.0% 0.0% + flops 22 x 32 x 39 2196480 0.0% 100.0% 0.0% + flops 86 x 22 x 52 2361216 0.0% 100.0% 0.0% + flops 13 x 32 x 22 2635776 0.0% 100.0% 0.0% + flops 13 x 22 x 32 2635776 0.0% 100.0% 0.0% + flops 86 x 32 x 22 2906112 0.0% 100.0% 0.0% + flops 86 x 22 x 32 2906112 0.0% 100.0% 0.0% + flops 273 x 22 x 22 3171168 0.0% 100.0% 0.0% + flops 26 x 32 x 22 3514368 0.0% 100.0% 0.0% + flops 26 x 22 x 32 3514368 0.0% 100.0% 0.0% + flops 32 x 32 x 52 4259840 0.0% 100.0% 0.0% + flops 273 x 22 x 26 4996992 0.0% 100.0% 0.0% + flops 64 x 32 x 26 5111808 0.0% 100.0% 0.0% + flops 64 x 22 x 39 6589440 0.0% 100.0% 0.0% + flops 86 x 32 x 26 6868992 0.0% 100.0% 0.0% + flops 86 x 22 x 39 8854560 0.0% 100.0% 0.0% + flops 273 x 22 x 52 9993984 0.0% 100.0% 0.0% + flops 13 x 13 x 22 10172448 0.0% 100.0% 0.0% + flops 64 x 32 x 52 10223616 0.0% 100.0% 0.0% + flops 64 x 32 x 32 12582912 0.0% 100.0% 0.0% + flops 26 x 13 x 22 12849408 0.0% 100.0% 0.0% + flops 13 x 26 x 22 12849408 0.0% 100.0% 0.0% + flops 86 x 32 x 52 13737984 0.0% 100.0% 0.0% + flops 32 x 32 x 39 15974400 0.0% 100.0% 0.0% + flops 86 x 32 x 32 16908288 0.0% 100.0% 0.0% + flops 273 x 32 x 22 18450432 0.0% 100.0% 0.0% + flops 273 x 22 x 32 18450432 0.0% 100.0% 0.0% + flops 26 x 26 x 22 18560256 0.0% 100.0% 0.0% + flops 13 x 32 x 32 19169280 0.0% 100.0% 0.0% + flops 26 x 32 x 32 25559040 0.0% 100.0% 0.0% + flops 273 x 32 x 26 29073408 0.0% 100.0% 0.0% + flops 273 x 22 x 39 37477440 0.0% 100.0% 0.0% + flops 64 x 32 x 39 38338560 0.0% 100.0% 0.0% + flops 13 x 22 x 13 45776016 0.0% 100.0% 0.0% + flops 86 x 32 x 39 51517440 0.0% 100.0% 0.0% + flops 273 x 32 x 52 58146816 0.0% 100.0% 0.0% + flops 13 x 13 x 32 59185152 0.0% 100.0% 0.0% + flops 26 x 22 x 13 61034688 0.0% 100.0% 0.0% + flops 13 x 22 x 26 61034688 0.0% 100.0% 0.0% + flops 26 x 13 x 32 74760192 0.0% 100.0% 0.0% + flops 13 x 26 x 32 74760192 0.0% 100.0% 0.0% + flops 26 x 22 x 26 81379584 0.0% 100.0% 0.0% + flops 273 x 32 x 32 107347968 0.0% 100.0% 0.0% + flops 26 x 26 x 32 107986944 0.0% 100.0% 0.0% + flops 273 x 32 x 39 218050560 0.0% 100.0% 0.0% + flops 13 x 32 x 13 266333184 0.0% 100.0% 0.0% + flops 26 x 32 x 13 355110912 0.0% 100.0% 0.0% + flops 13 x 32 x 26 355110912 0.0% 100.0% 0.0% + flops 26 x 32 x 26 473481216 0.0% 100.0% 0.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 2.852178E+09 0.0% 100.0% 0.0% + flops max/rank 282.340320E+06 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% - matmuls total 26209 100.0% 0.0% 0.0% - number of processed stacks 12233 100.0% 0.0% 0.0% - average stack size 2.1 0.0 0.0 - marketing flops 164.257696E+06 + matmuls total 108320 0.0% 100.0% 0.0% + number of processed stacks 16588 0.0% 100.0% 0.0% + average stack size 0.0 6.5 0.0 + marketing flops 3.304377E+09 ------------------------------------------------------------------------------- - # multiplications 1040 - max memory usage/rank 311.861248E+06 + # multiplications 57 + max memory usage/rank 120.508416E+06 # max total images/rank 7 - # MPI messages exchanged 3028480 - # MPI messages filtered 0 - MPI messages size (elements): - total size 60.974020E+06 + # max 3D layers 1 + # MPI messages exchanged 165984 + MPI messages size (bytes): + total size 1.314490E+09 min size 0.000000E+00 - max size 1.340000E+03 - average size 20.133539E+00 + max size 113.568000E+03 + average size 7.919377E+03 MPI breakdown and total messages size (bytes): - size <= 128 2859636 0 - 128 < size <= 8192 161434 416063336 - 8192 < size <= 32768 7410 71728800 - 32768 < size <= 131072 0 0 + size <= 128 111410 0 + 128 < size <= 8192 14196 96515744 + 8192 < size <= 32768 29458 344122688 + 32768 < size <= 131072 10920 873851680 131072 < size <= 4194304 0 0 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - Warning: using a non-square number of MPI ranks might lead to poor performance. - used ranks: 28 - suggested : 25 49 + + *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of *** + *** MPI ranks might lead to poor performance. *** + *** Used ranks: 28 *** + *** Suggested: 25 49 *** + ------------------------------------------------------------------------------- - - MEMORY| Estimated peak process memory [MiB] 298 + + MEMORY| Estimated peak process memory [MiB] 116 ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- - count for grid 1: 110888 cutoff [a.u.] 250.00 - count for grid 2: 67832 cutoff [a.u.] 83.33 - count for grid 3: 38068 cutoff [a.u.] 27.78 - count for grid 4: 7104 cutoff [a.u.] 9.26 - total gridlevel count : 223892 + count for grid 1: 1237230 cutoff [a.u.] 200.00 + count for grid 2: 263362 cutoff [a.u.] 66.67 + count for grid 3: 171414 cutoff [a.u.] 22.22 + count for grid 4: 34210 cutoff [a.u.] 7.41 + total gridlevel count : 1706216 ------------------------------------------------------------------------------- - - @@ -2102,20 +1472,20 @@ - - ------------------------------------------------------------------------------- - ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] - MP_Group 5 0.000 - MP_Bcast 2370 0.009 120247. 30442.16 - MP_Allreduce 8751 1.290 181. 1.23 - MP_Sync 51 0.003 - MP_Alltoall 4123 1.548 1382531. 3682.81 - MP_SendRecv 876 0.907 355083. 342.97 - MP_ISendRecv 5184 0.013 83700. 34235.90 - MP_Wait 145452 2.740 - MP_comm_split 47 0.001 - MP_ISend 230604 0.097 10294. 24486.66 - MP_IRecv 227748 0.046 10386. 51680.72 - MP_Recv 27 0.000 1936. 2128.59 - MP_Memory 153498 0.028 + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 28 + MP_Bcast 1208 431092. + MP_Allreduce 3663 449. + MP_Sync 6 + MP_Alltoall 678 1547382. + MP_SendRecv 108 2586. + MP_ISendRecv 999 111920. + MP_Wait 8295 + MP_comm_split 2 + MP_ISend 12520 5845. + MP_IRecv 12448 5670. + MP_Recv 26 48048. + MP_Memory 7740 ------------------------------------------------------------------------------- @@ -2125,7 +1495,7 @@ - - ------------------------------------------------------------------------------- - CP2K version 4.1, the CP2K developers group (2016). + CP2K version 6.1, the CP2K developers group (2018). CP2K is freely available from https://www.cp2k.org/ . Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. @@ -2160,6 +1530,13 @@ http://dx.doi.org/10.1063/1.3382344 + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + http://dx.doi.org/10.1063/1.2770708 + + Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected @@ -2193,29 +1570,36 @@ http://dx.doi.org/10.1103/PhysRevB.58.3641 + Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. + PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). + Electron-energy-loss spectra and the structural stability of + nickel oxide: An LSDA+U study. + http://dx.doi.org/10.1103/PhysRevB.57.1505 + + Lippert, G; Hutter, J; Parrinello, M. MOLECULAR PHYSICS, 92 (3), 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. http://dx.doi.org/10.1080/002689797170220 - Goedecker, S; Teter, M; Hutter, J. - PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). - Separable dual-space Gaussian pseudopotentials. - http://dx.doi.org/10.1103/PhysRevB.54.1703 + Dudarev, SL; Manh, DN; Sutton, AP. + PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). + Effect of Mott-Hubbard correlations on the electronic + structure and structural stability of uranium dioxide. + http://dx.doi.org/10.1080/13642819708202343 - BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988). - DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT - ASYMPTOTIC-BEHAVIOR. - http://dx.doi.org/10.1103/PhysRevA.38.3098 + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://dx.doi.org/10.1103/PhysRevLett.77.3865 - LEE, CT; YANG, WT; PARR, RG. - PHYSICAL REVIEW B, 37 (2), 785-789 (1988). - DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A - FUNCTIONAL OF THE ELECTRON-DENSITY. - http://dx.doi.org/10.1103/PhysRevB.37.785 + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- @@ -2225,64 +1609,49 @@ ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM - CP2K 1 1.0 0.019 0.025 39.922 39.924 - qs_forces 1 2.0 0.000 0.000 39.637 39.637 - qs_energies 1 3.0 0.000 0.000 38.957 38.957 - scf_env_do_scf 1 4.0 0.000 0.000 38.327 38.327 - scf_env_do_scf_inner_loop 47 5.0 0.001 0.005 37.802 37.802 - rebuild_ks_matrix 48 6.9 0.000 0.000 23.473 23.482 - qs_ks_build_kohn_sham_matrix 48 7.9 0.007 0.019 23.473 23.482 - qs_ks_update_qs_env 48 6.0 0.001 0.001 22.800 22.809 - pw_transfer 577 10.1 0.036 0.046 14.984 16.075 - fft_wrap_pw1pw2 481 11.2 0.004 0.005 14.528 15.602 - fft_wrap_pw1pw2_250 193 11.7 1.131 1.163 13.168 14.450 - qs_rho_update_rho 48 6.0 0.000 0.000 13.711 13.711 - calculate_rho_elec 48 7.0 0.274 1.101 13.711 13.711 - fft3d_ps 481 13.2 7.329 8.819 11.213 12.356 - density_rs2pw 48 8.0 0.002 0.003 11.575 12.218 - sum_up_and_integrate 48 8.9 0.228 0.259 10.386 10.429 - integrate_v_rspace 48 9.9 0.141 0.758 10.158 10.205 - rs_pw_transfer 388 10.4 0.004 0.005 9.600 9.797 - potential_pw2rs 48 10.9 0.021 0.022 9.421 9.433 - qs_vxc_create 48 8.9 0.001 0.002 7.730 7.831 - xc_vxc_pw_create 48 9.9 0.492 0.555 7.729 7.829 - pw_nn_compose_r 384 11.4 4.267 4.305 5.466 5.844 - xc_rho_set_and_dset_create 48 10.9 0.570 0.626 4.004 4.710 - rs_pw_transfer_PW2RS_250 50 12.8 1.750 1.811 3.392 3.494 - mp_waitany 6464 12.4 2.891 3.200 2.891 3.200 - rs_pw_transfer_RS2PW_250 50 9.9 1.491 1.642 2.775 2.984 - mp_alltoall_z22v 481 15.2 2.139 2.779 2.139 2.779 - rs_grid_zero 292 10.0 2.509 2.571 2.509 2.571 - dbcsr_multiply_generic 1040 11.1 0.024 0.026 1.794 2.384 - x_to_yz 240 14.8 1.019 1.087 2.154 2.252 - yz_to_x 241 13.6 0.717 0.847 1.720 1.981 - qs_scf_new_mos 47 6.0 0.000 0.000 1.844 1.846 - qs_scf_loop_do_ot 47 7.0 0.000 0.000 1.844 1.846 - ot_scf_mini 47 8.0 0.001 0.001 1.759 1.761 - rs_pw_transfer_PW2RS_90 48 12.9 0.579 0.614 1.488 1.608 - mp_sendrecv_dm2 768 12.4 1.200 1.590 1.200 1.590 - fft_wrap_pw1pw2_90 96 12.5 0.080 0.101 1.141 1.498 - pw_poisson_solve 48 8.9 0.890 0.904 1.376 1.377 - mp_sum_d 2457 10.1 0.852 1.334 0.852 1.334 - make_m2s 2080 12.1 0.026 0.026 0.646 1.215 - pw_scatter_p 240 13.8 1.113 1.188 1.113 1.188 - ot_mini 47 9.0 0.000 0.000 1.171 1.173 - rs_pw_transfer_RS2PW_90 48 10.0 0.663 0.697 1.130 1.154 - xc_functional_eval 96 11.9 0.001 0.001 0.540 1.082 - qs_ot_get_derivative 47 10.0 0.001 0.001 1.057 1.059 - make_images 2080 13.1 0.130 0.140 0.455 1.027 - pw_gather_p 241 12.6 0.970 1.016 0.970 1.016 - multiply_cannon 1040 12.1 0.137 0.145 0.885 0.972 - mp_waitall_1 138988 14.3 0.603 0.825 0.603 0.825 - qs_ot_get_derivative_diag 46 11.0 0.002 0.002 0.807 0.808 + CP2K 1 1.0 0.006 0.019 9.191 9.198 + qs_forces 1 2.0 0.000 0.000 8.755 8.755 + rebuild_ks_matrix 2 5.5 0.000 0.000 4.942 4.943 + qs_ks_build_kohn_sham_matrix 2 6.5 0.000 0.000 4.942 4.942 + sum_up_and_integrate 2 7.5 0.000 0.000 4.392 4.784 + integrate_v_rspace 4 8.5 3.939 4.722 4.391 4.784 + qs_energies 1 3.0 0.000 0.000 4.781 4.781 + qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 3.376 3.376 + scf_env_do_scf 1 4.0 0.000 0.000 3.103 3.103 + qs_rho_update_rho 2 6.0 0.000 0.000 2.660 2.660 + calculate_rho_elec 4 7.0 2.168 2.582 2.660 2.660 + init_scf_loop 1 5.0 0.000 0.000 1.668 1.668 + qs_ks_update_qs_env 2 6.0 0.000 0.000 1.567 1.567 + scf_env_do_scf_inner_loop 1 5.0 0.000 0.000 1.420 1.432 + init_scf_run 1 4.0 0.000 0.000 1.391 1.391 + scf_env_initial_rho_setup 1 5.0 0.000 0.000 1.391 1.391 + mp_sum_d 925 6.6 0.497 0.965 0.497 0.965 + rs_pw_transfer 37 9.5 0.000 0.000 0.556 0.939 + mp_waitall_1 8295 12.8 0.516 0.910 0.516 0.910 + pw_transfer 71 9.6 0.002 0.003 0.517 0.900 + fft_wrap_pw1pw2 67 10.7 0.000 0.000 0.514 0.897 + fft_wrap_pw1pw2_200 43 11.6 0.008 0.010 0.506 0.889 + fft3d_ps 67 12.7 0.050 0.060 0.490 0.874 + rs_pw_transfer_RS2PW_200 6 9.5 0.018 0.021 0.481 0.863 + density_rs2pw 4 8.0 0.000 0.000 0.477 0.856 + potential_pw2rs 4 9.5 0.000 0.000 0.452 0.832 + mp_alltoall_z22v 67 14.7 0.430 0.816 0.430 0.816 + yz_to_x 25 13.4 0.003 0.004 0.422 0.808 + plus_u 3 6.0 0.000 0.000 0.400 0.778 + mulliken 3 7.0 0.000 0.001 0.399 0.778 + build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.524 0.597 + build_core_ppnl_forces 1 4.0 0.298 0.333 0.298 0.333 + qs_init_subsys 1 2.0 0.001 0.002 0.295 0.296 + qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.212 0.212 + calculate_ecore_overlap 2 4.0 0.000 0.000 0.074 0.193 ------------------------------------------------------------------------------- - The number of warnings for this run is : 1 + The number of warnings for this run is : 5 ------------------------------------------------------------------------------- - **** **** ****** ** PROGRAM ENDED AT 2019-08-10 12:44:21.899 - ***** ** *** *** ** PROGRAM RAN ON c038 - ** **** ****** PROGRAM RAN BY fengw - ***** ** ** ** ** PROGRAM PROCESS ID 21094 - **** ** ******* ** PROGRAM STOPPED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 - 7_CBM_VBM/KS/29000/test + **** **** ****** ** PROGRAM ENDED AT 2020-08-14 06:10:02.425 + ***** ** *** *** ** PROGRAM RAN ON c026.hpc.xmu + ** **** ****** PROGRAM RAN BY ch2_101 + ***** ** ** ** ** PROGRAM PROCESS ID 19586 + **** ** ******* ** PROGRAM STOPPED IN /data/ch2_101/ybzhuang/project02/prin + t_stress/small_system diff --git a/tests/cp2k/ref_cell b/tests/cp2k/ref_cell index 555d04d38..0ad570a93 100644 --- a/tests/cp2k/ref_cell +++ b/tests/cp2k/ref_cell @@ -1,3 +1,3 @@ - 16.509 0.000 0.000 - 0.000 16.509 0.000 - 0.000 0.000 16.509 +5.038000000000000256e+00 0.000000000000000000e+00 0.000000000000000000e+00 +-2.519000000000000128e+00 4.363000000000000433e+00 0.000000000000000000e+00 +0.000000000000000000e+00 0.000000000000000000e+00 1.377200000000000024e+01 diff --git a/tests/cp2k/ref_coord b/tests/cp2k/ref_coord index e8653d15a..bdb94d354 100644 --- a/tests/cp2k/ref_coord +++ b/tests/cp2k/ref_coord @@ -1,13 +1,30 @@ - 8.502557 13.615841 13.959087 - 7.337961 15.436979 13.231602 - 7.898228 15.711577 14.610790 - 6.191067 15.347699 13.085878 - 7.966143 14.222136 12.790193 - 7.734765 16.557145 12.069222 - 7.130790 15.862453 15.339187 - 8.737614 16.468567 14.497932 - 8.496264 14.451055 14.990319 - 8.899322 12.523607 13.901094 - 7.514778 17.615787 12.389690 - 8.850553 16.479587 11.921136 - 7.059051 16.153899 11.247693 +0.000000000000000000e+00 0.000000000000000000e+00 1.992807999999999913e+00 +0.000000000000000000e+00 0.000000000000000000e+00 8.878807999999999367e+00 +0.000000000000000000e+00 0.000000000000000000e+00 1.177919200000000011e+01 +0.000000000000000000e+00 0.000000000000000000e+00 4.893191999999999986e+00 +2.519000000000000128e+00 1.454344999999999999e+00 6.583474999999999966e+00 +2.519000000000000128e+00 1.454344999999999999e+00 1.346947499999999920e+01 +2.519000000000000128e+00 1.454344999999999999e+00 2.597858000000000001e+00 +2.519000000000000128e+00 1.454344999999999999e+00 9.483857999999999677e+00 +0.000000000000000000e+00 2.908691000000000138e+00 1.117414199999999980e+01 +0.000000000000000000e+00 2.908691000000000138e+00 4.288141999999999676e+00 +0.000000000000000000e+00 2.908691000000000138e+00 7.188525000000000276e+00 +0.000000000000000000e+00 2.908691000000000138e+00 3.025249999999999884e-01 +1.541123999999999938e+00 0.000000000000000000e+00 3.443000000000000060e+00 +1.748437999999999937e+00 3.028382999999999825e+00 3.443000000000000060e+00 +-7.705619999999999692e-01 1.334653000000000089e+00 3.443000000000000060e+00 +7.705619999999999692e-01 1.334653000000000089e+00 1.032900000000000063e+01 +-1.748437999999999937e+00 3.028382999999999825e+00 1.032900000000000063e+01 +3.496875999999999873e+00 0.000000000000000000e+00 1.032900000000000063e+01 +4.060124000000000066e+00 1.454344999999999999e+00 8.033666999999999447e+00 +1.748437999999999937e+00 1.196929999999999938e-01 8.033666999999999447e+00 +1.748437999999999937e+00 2.788997999999999866e+00 8.033666999999999447e+00 +3.289562000000000097e+00 2.788997999999999866e+00 1.147666999999999993e+00 +3.289562000000000097e+00 1.196929999999999938e-01 1.147666999999999993e+00 +9.778759999999999675e-01 1.454344999999999999e+00 1.147666999999999993e+00 +1.541123999999999938e+00 2.908691000000000138e+00 1.262433300000000003e+01 +-7.705619999999999692e-01 1.574038000000000048e+00 1.262433300000000003e+01 +-7.705619999999999692e-01 4.243343000000000309e+00 1.262433300000000003e+01 +7.705619999999999692e-01 4.243343000000000309e+00 5.738332999999999906e+00 +7.705619999999999692e-01 1.574038000000000048e+00 5.738332999999999906e+00 +-1.541123999999999938e+00 2.908691000000000138e+00 5.738332999999999906e+00 diff --git a/tests/cp2k/ref_force b/tests/cp2k/ref_force index f0b57d2ac..2f96c3e9f 100644 --- a/tests/cp2k/ref_force +++ b/tests/cp2k/ref_force @@ -1,13 +1,30 @@ - -0.02543205 0.04647274 -0.04576210 - -0.02384518 0.04070368 -0.06382020 - 0.02413716 0.00267013 -0.01594700 - 0.02331229 -0.00303660 0.01752014 - -0.00330258 -0.00031879 0.01926047 - -0.01124607 -0.02554273 0.02814433 - -0.01321314 0.01947427 0.01821504 - -0.01528903 -0.00477150 0.01334457 - 0.00705728 0.00564402 0.03059922 - 0.03607999 -0.08625169 0.01012960 - -0.00531559 -0.01159595 -0.00486571 - -0.01370828 -0.00250871 -0.00716084 - 0.02104090 0.01869862 0.00050029 +1.108711104347243244e-02 1.754315107643919860e-02 1.632331689354762083e-01 +-1.115704504940500871e-02 -1.438686483809988904e-02 1.632341973767398868e-01 +-9.247229622687480610e-03 -1.651985201904342809e-02 -1.624268709847241643e-01 +9.314592525460768657e-03 1.541427766055051586e-02 -1.624299563085153109e-01 +9.102733625135616888e-03 1.503272595171249552e-02 1.772981316580334865e-01 +-9.967138507287517935e-03 -1.141878335102030836e-02 1.772991600992972205e-01 +-8.122114880183993121e-03 -1.385567492539143547e-02 -1.763658496524764530e-01 +7.564185494618964889e-03 1.310337014098439390e-02 -1.763684207556357464e-01 +9.958396756545946985e-03 1.487640287962791602e-02 1.771592920874320576e-01 +-9.403038474140203509e-03 -1.207955686295677199e-02 1.771598063080639107e-01 +-7.266451748773662157e-03 -1.401405488000344139e-02 -1.764784639708531777e-01 +8.127771307134422710e-03 1.244105396715236046e-02 -1.764810350740124434e-01 +7.329896290332200692e-01 -2.608127044779564186e-03 -5.594720474606004312e-04 +-3.645006669062679228e-01 -6.330559914380976538e-01 2.245601499320259466e-03 +-3.666999885487210453e-01 6.352270309457986874e-01 3.846370326291628371e-04 +3.649881480652685251e-01 6.333362416824599439e-01 -8.047552888564704155e-04 +3.662125073897204430e-01 -6.349472949220683615e-01 1.055694957202769121e-03 +-7.329865437094289504e-01 1.125628963135344093e-03 1.828054346252237566e-03 +6.079990484889615798e-01 -1.719085852155384786e-01 -1.893874587129955366e-03 +-4.524622197504916121e-01 -4.380676416029138931e-01 9.065709739641898864e-04 +-1.521049202414551660e-01 6.071649826240892445e-01 5.682137982021722485e-04 +1.532171794681622401e-01 6.114618102238877917e-01 -7.003685005894649948e-04 +4.503364316583940985e-01 -4.420477092934883556e-01 -2.807644649940145630e-04 +-6.013352633207245113e-01 -1.719049856711155067e-01 5.702706807296011602e-04 +6.018731381016471094e-01 1.695786515325936605e-01 -3.621141689538187863e-03 +-1.526520509937512038e-01 -6.117878261044852328e-01 -7.404777098743240554e-04 +-4.503606000280913624e-01 4.420929607090918756e-01 2.807644649940145630e-04 +4.524863881201889315e-01 4.381134072391492107e-01 -9.070851945960471414e-04 +1.515397917670441574e-01 -6.074909985046866856e-01 -2.008031567402247114e-03 +-6.085317810635656466e-01 1.695817368563847793e-01 -1.156996421678631662e-03 diff --git a/tests/cp2k/ref_type b/tests/cp2k/ref_type new file mode 100644 index 000000000..4524534da --- /dev/null +++ b/tests/cp2k/ref_type @@ -0,0 +1,30 @@ +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 diff --git a/tests/cp2k/ref_virial b/tests/cp2k/ref_virial new file mode 100644 index 000000000..e1cdf306b --- /dev/null +++ b/tests/cp2k/ref_virial @@ -0,0 +1,3 @@ +-1.503469983715443092e+01 -1.452313906973011215e-01 9.284830716600153992e-04 +-1.452313906973011215e-01 -1.522269556232277843e+01 -3.521628347871041259e-02 +9.284830716600153992e-04 -3.521628347871041259e-02 -1.546391197267989526e+01 diff --git a/tests/cp2k/test.py b/tests/cp2k/test.py index 3a9bf48c4..5b299c5ed 100755 --- a/tests/cp2k/test.py +++ b/tests/cp2k/test.py @@ -1,14 +1,29 @@ import dpdata +import numpy as np -cp2k_output = dpdata.LabeledSystem('cp2k_output', fmt = 'cp2k/output') +cp2k_output = dpdata.LabeledSystem('output_40847', fmt = 'cp2k/output') +print("atom name") print(cp2k_output['atom_names']) +print("atom number") print(cp2k_output['atom_numbs']) +print("atom type") print(cp2k_output['atom_types']) +np.savetxt("ref_type", cp2k_output['atom_types']) +print("atom cell") print(cp2k_output['cells']) +np.savetxt("ref_cell", cp2k_output['cells'][0]) +print("atom coord") print(cp2k_output['coords']) +np.savetxt("ref_coord", cp2k_output['coords'][0]) +print("energyies") print(cp2k_output['energies']) +print("forces") print(cp2k_output['forces']) +np.savetxt("ref_force", cp2k_output['forces'][0]) +print("virials") +print(cp2k_output['virials']) +np.savetxt("ref_virial", cp2k_output['virials'][0]) # no virial -cp2k_output.to_deepmd_raw('dpmd_raw') -cp2k_output.to_deepmd_npy('dpmd_npy') +#cp2k_output.to_deepmd_raw('dpmd_raw') +#cp2k_output.to_deepmd_npy('dpmd_npy') diff --git a/tests/test_cp2k_output.py b/tests/test_cp2k_output.py index 5575fd17a..2ed548c12 100644 --- a/tests/test_cp2k_output.py +++ b/tests/test_cp2k_output.py @@ -4,55 +4,46 @@ from context import dpdata class TestCP2KSinglePointEnergy: - def test_atom_names(self) : - self.assertEqual(self.system.data['atom_names'], ['C','H','O']) - def test_atom_numbs(self) : - self.assertEqual(self.system.data['atom_numbs'], [4,6,3]) - def test_atom_types(self) : - ref_type = [0,0,0,1,2,0,1,1,2,2,1,1,1] - ref_type = np.array(ref_type) + def test_atom_names(self): + self.assertEqual(self.system.data['atom_names'], ['Fe','O']) + def test_atom_numbs(self): + self.assertEqual(self.system.data['atom_numbs'], [12,18]) + def test_atom_types(self): + ref_type = np.loadtxt('cp2k/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('cp2k/ref_cell') - cell = [] - for ii in fp : - cell.append([float(jj) for jj in ii.split()]) - cell = np.array(cell) + def test_cell(self): + cell = np.loadtxt('cp2k/ref_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('cp2k/ref_coord') - coord = [] - for ii in fp : - coord.append([float(jj) for jj in ii.split()]) - coord = np.array(coord) + def test_coord(self): + coord = np.loadtxt('cp2k/ref_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]) - fp.close() - def test_force(self) : - eV = 2.72113838565563E+01 - angstrom = 5.29177208590000E-01 - fp = open('cp2k/ref_force') - force = [] - for ii in fp : - force.append([float(jj) for jj in ii.split()]) - force = np.array(force) + def test_force(self): + #eV = 2.72113838565563E+01 + #angstrom = 5.29177208590000E-01 + force = np.loadtxt('cp2k/ref_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]*eV/angstrom) - fp.close() + self.assertEqual(self.system.data['forces'][0][ii][jj], force[ii][jj]) + + def test_energy(self): + #eV = 2.72113838565563E+01 + ref_energy = -48061.44424374075 + self.assertEqual(self.system.data['energies'][0], ref_energy) + + def test_virial(self): + virial = np.loadtxt("cp2k/ref_virial") + for ii in range(virial.shape[0]) : + for jj in range(virial.shape[1]) : + self.assertEqual(self.system.data['virials'][0][ii][jj], virial[ii][jj]) - def test_energy(self) : - eV = 2.72113838565563E+01 - ref_energy = -74.161831345521179 - self.assertEqual(self.system.data['energies'][0], ref_energy*eV)