From f7c92edcfed2bd364fa1bde2367d7b7f3a10f029 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 5 Feb 2020 19:31:51 -0500 Subject: [PATCH 01/11] allow slice e.g. system[2:5] --- dpdata/system.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/system.py b/dpdata/system.py index 44440a714..f4399a02b 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -162,7 +162,7 @@ def __str__(self): def __getitem__(self, key): """Returns proerty stored in System by key or by idx""" - if isinstance(key, int): + if isinstance(key, (int, slice)): return self.sub_system(key) return self.data[key] From 7436ca006cc1ff824a6e90a21d9d1f28b3d9f7fa Mon Sep 17 00:00:00 2001 From: Han Wang Date: Thu, 6 Feb 2020 13:08:07 +0800 Subject: [PATCH 02/11] fix the bug when the energy has shape () --- dpdata/deepmd/comp.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/dpdata/deepmd/comp.py b/dpdata/deepmd/comp.py index 5f52c1a0f..ae6fb257a 100644 --- a/dpdata/deepmd/comp.py +++ b/dpdata/deepmd/comp.py @@ -33,6 +33,8 @@ def to_system_data(folder, nframes = np.reshape(cells, [-1,3,3]).shape[0] all_cells.append(np.reshape(cells, [nframes,3,3])) all_coords.append(np.reshape(coords, [nframes,-1,3])) + if eners is not None: + eners = np.reshape(eners, [nframes]) if labels: if eners is not None and len(eners) > 0: all_eners.append(np.reshape(eners, [nframes])) From 331062c7854562211b92ef50db94f5b14d147ac4 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 6 Feb 2020 14:34:11 -0500 Subject: [PATCH 03/11] add predict method --- dpdata/system.py | 38 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 38 insertions(+) diff --git a/dpdata/system.py b/dpdata/system.py index f4399a02b..6d4ab2df3 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -839,6 +839,44 @@ def shuffle(self): self.data[ii] = self.data[ii][idx] return idx + def predict(self, dp): + """ + Predict energies and forces by deepmd-kit. + + Parameters + ---------- + dp : deepmd.DeepPot or str + The deepmd-kit potential class or the filename of the model. + + Returns + ------- + labeled_sys LabeledSystem + The labeled system. + """ + import deepmd.DeepPot as DeepPot + if not isinstance(dp, DeepPot): + dp = DeepPot(dp) + type_map = dp.get_type_map() + ori_sys = self.copy() + ori_sys.sort_atom_names(type_map=type_map) + atype = ori_sys['atom_types'] + + labeled_sys = LabeledSystem() + + for ss in self: + coord = ss['coords'].reshape((-1,1)) + if not ss.nopbc: + cell = ss['cells'].reshape((-1,1)) + else: + cell = None + e, f, v = dp.eval(coord, cell, atype) + data = ss.data + data['energies'] = e.reshape((1, 1)) + data['forces'] = f.reshape((1, -1, 3)) + data['virials'] = v.reshape((1, 3, 3)) + this_sys = LabeledSystem.from_dict({'data': data}) + labeled_sys.append(this_sys) + return labeled_sys def get_cell_perturb_matrix(cell_pert_fraction): if cell_pert_fraction<0: From 9256896b0f549d5708d2659e93984fc6fa9964c8 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 7 Feb 2020 17:23:34 -0500 Subject: [PATCH 04/11] fix typo --- dpdata/system.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/system.py b/dpdata/system.py index f4399a02b..e9ea88328 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -143,7 +143,7 @@ def to(self, fmt, *args, **kwargs): kwargs = {kk: kwargs[kk] for kk in kwargs if kk in func_args} func(self, *args, **kwargs) else : - raise RuntimeError('unknow data format %s. Accepted format:' % (fmt, " ".join(to_funcs))) + raise RuntimeError('unknow data format %s. Accepted format: %s' % (fmt, " ".join(to_funcs))) def __repr__(self): return self.__str__() From a1e24eeab99fa05e172b7bf8de910651aebe1a1f Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 17 Feb 2020 13:57:36 -0500 Subject: [PATCH 05/11] support reading Amber MD trajectory --- dpdata/amber/md.py | 76 + dpdata/system.py | 14 + setup.py | 4 +- tests/amber/.02_Heat.mden.swp | Bin 0 -> 16384 bytes tests/amber/02_Heat.mden | 110 + tests/amber/02_Heat.mdfrc | Bin 0 -> 229960 bytes tests/amber/02_Heat.nc | Bin 0 -> 230760 bytes tests/amber/02_Heat.parm7 | 3991 +++++++++++++++++++++++++++++++++ tests/test_amber_md.py | 23 + 9 files changed, 4216 insertions(+), 2 deletions(-) create mode 100644 dpdata/amber/md.py create mode 100644 tests/amber/.02_Heat.mden.swp create mode 100644 tests/amber/02_Heat.mden create mode 100644 tests/amber/02_Heat.mdfrc create mode 100644 tests/amber/02_Heat.nc create mode 100644 tests/amber/02_Heat.parm7 create mode 100644 tests/test_amber_md.py diff --git a/dpdata/amber/md.py b/dpdata/amber/md.py new file mode 100644 index 000000000..a87e83621 --- /dev/null +++ b/dpdata/amber/md.py @@ -0,0 +1,76 @@ +import re +from scipy.io import netcdf +import numpy as np + +kcalmol2eV= 0.04336410390059322 + +energy_convert = kcalmol2eV +force_convert = energy_convert + + +def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file): + """The amber trajectory includes: + * nc, NetCDF format, stores coordinates + * mdfrc, NetCDF format, stores forces + * mden, text format, stores energies + * parm7, text format, stores types + """ + + flag=False + amber_types = [] + with open(parm7_file) as f: + for line in f: + if line.startswith("%FLAG"): + flag = line.startswith("%FLAG AMBER_ATOM_TYPE") + elif flag: + if line.startswith("%FORMAT"): + fmt = re.findall(r'\d+', line) + fmt0 = int(fmt[0]) + fmt1 = int(fmt[1]) + else: + for ii in range(fmt0): + start_index = ii * fmt1 + end_index = (ii + 1) * fmt1 + if end_index >= len(line): + continue + amber_types.append(line[start_index:end_index].strip()) + + with netcdf.netcdf_file(nc_file, 'r') as f: + coords = np.array(f.variables["coordinates"][:]) + cell_lengths = np.array(f.variables["cell_lengths"][:]) + cell_angles = np.array(f.variables["cell_angles"][:]) + if np.all(cell_angles > 89.99 ) and np.all(cell_angles < 90.01): + # only support 90 + # TODO: support other angles + shape = cell_lengths.shape + cells = np.zeros((shape[0], 3, 3)) + for ii in range(3): + cells[:, ii, ii] = cell_lengths[:, ii] + else: + raise RuntimeError("Unsupported cells") + + with netcdf.netcdf_file(mdfrc_file, 'r') as f: + forces = np.array(f.variables["forces"][:]) + + # energy + energies = [] + with open(mden_file) as f: + for line in f: + if line.startswith("L6"): + s = line.split() + if s[2] != "E_pot": + energies.append(float(s[2])) + + atom_names, atom_types, atom_numbs = np.unique(amber_types, return_inverse=True, return_counts=True) + + data = {} + data['atom_names'] = list(atom_names) + data['atom_numbs'] = list(atom_numbs) + data['atom_types'] = atom_types + data['forces'] = forces * force_convert + data['energies'] = np.array(energies) * energy_convert + data['coords'] = coords + data['cells'] = cells + data['orig'] = np.array([0, 0, 0]) + return data + diff --git a/dpdata/system.py b/dpdata/system.py index 94506b8a9..c3e777619 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -16,6 +16,7 @@ import dpdata.siesta.aiMD_output import dpdata.md.pbc import dpdata.gaussian.log +import dpdata.amber.md import dpdata.cp2k.output from dpdata.cp2k.output import Cp2kSystems import dpdata.pwmat.movement @@ -1171,6 +1172,19 @@ def from_gaussian_log(self, file_name, md=False): def from_gaussian_md(self, file_name): self.from_gaussian_log(file_name, md=True) + @register_from_funcs.register_funcs('amber/md') + def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_file=None, mden_file=None): + # assume the prefix is the same if the spefic name is not given + if parm7_file is None: + parm7_file = file_name + ".parm7" + if nc_file is None: + nc_file = file_name + ".nc" + if mdfrc_file is None: + mdfrc_file = file_name + ".mdfrc" + if mden_file is None: + mden_file = file_name + ".mden" + self.data = dpdata.amber.md.read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file) + @register_from_funcs.register_funcs('cp2k/output') def from_cp2k_output(self, file_name) : self.data['atom_names'], \ diff --git a/setup.py b/setup.py index a523fb5f8..30f9ddbe8 100644 --- a/setup.py +++ b/setup.py @@ -12,7 +12,7 @@ readme = f.read() # install_requires = ['xml'] -install_requires=['numpy>=1.14.3', 'monty'] +install_requires=['numpy>=1.14.3', 'monty', 'scipy'] setuptools.setup( name="dpdata", @@ -24,7 +24,7 @@ long_description=readme, long_description_content_type="text/markdown", url="https://github.com/deepmodeling/dpdata", - packages=['dpdata', 'dpdata/vasp', 'dpdata/lammps', 'dpdata/md', 'dpdata/deepmd', 'dpdata/qe', 'dpdata/siesta', 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self.system_1 = dpdata.LabeledSystem('amber/02_Heat', fmt = 'amber/md') + self.system_1.to('deepmd/npy','tmp.deepmd.npy') + self.system_2 = dpdata.LabeledSystem('tmp.deepmd.npy', fmt = 'deepmd/npy') + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + + def tearDown(self) : + if os.path.exists('tmp.deepmd.npy'): + shutil.rmtree('tmp.deepmd.npy') + +if __name__ == '__main__': + unittest.main() From d96360557438d262ab93527d0fd577e57d5ff34b Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 17 Feb 2020 16:07:21 -0500 Subject: [PATCH 06/11] add amber format to readme --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 0934a967d..5dbb142d8 100644 --- a/README.md +++ b/README.md @@ -110,6 +110,7 @@ xyz_multi_systems.to_deepmd_raw('./my_deepmd_data/') | PWmat | atom.config | False | False | System | 'pwmat/atom.config' | | PWmat | movement | True | True | LabeledSystem | 'pwmat/movement' | | PWmat | OUT.MLMD | True | True | LabeledSystem | 'pwmat/out.mlmd' | +| Amber | multi | True | True | LabeledSystem | 'amber/md' | ## Access data These properties stored in `System` and `LabeledSystem` can be accessed by operator `[]` with the key of the property supplied, for example ```python From 167832fe00f5b8d1f279a94892c0538270f8923e Mon Sep 17 00:00:00 2001 From: Han Wang Date: Mon, 2 Mar 2020 14:28:48 +0800 Subject: [PATCH 07/11] support rdf --- dpdata/md/rdf.py | 106 +++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 106 insertions(+) create mode 100644 dpdata/md/rdf.py diff --git a/dpdata/md/rdf.py b/dpdata/md/rdf.py new file mode 100644 index 000000000..6c514ca0b --- /dev/null +++ b/dpdata/md/rdf.py @@ -0,0 +1,106 @@ +import numpy as np + +def rdf(sys, + sel_type = [None, None], + max_r = 5, + nbins = 100) : + """ + compute the rdf of a system + + Parameters + ---------- + sys : System or LabeledSystem + The dpdata system + sel_type: list + List of size 2. The first element specifies the type of the first atom, + while the second element specifies the type of the second atom. + Both elements can be ints or list of ints. + If the element is None, all types are specified. + Examples are sel_type = [0, 0], sel_type = [0, [0, 1]] or sel_type = [0, None] + max_r: float + Maximal range of rdf calculation + nbins: int + Number of bins for rdf calculation + """ + return compute_rdf(sys['cells'], sys['coords'], sys['atom_types'], + sel_type = sel_type, + max_r = max_r, + nbins = nbins) + +def compute_rdf(box, + posis, + atype, + sel_type = [None, None], + max_r = 5, + nbins = 100) : + nframes = box.shape[0] + xx = None + all_rdf = [] + for ii in range(nframes): + xx, rdf = _compute_rdf_1frame(box[ii], posis[ii], atype, sel_type, max_r, nbins) + all_rdf.append(rdf) + all_rdf = np.array(all_rdf).reshape([nframes, -1]) + all_rdf = np.average(all_rdf, axis = 0) + return xx, all_rdf + +def _compute_rdf_1frame(box, + posis, + atype, + sel_type = [None, None], + max_r = 5, + nbins = 100) : + all_types = list(set(list(np.sort(atype)))) + if sel_type[0] is None: + sel_type[0] = all_types + if sel_type[1] is None: + sel_type[1] = all_types + if type(sel_type[0]) is not list: + sel_type[0] = [sel_type[0]] + if type(sel_type[1]) is not list: + sel_type[1] = [sel_type[1]] + natoms = len(posis) + from ase import Atoms + import ase.neighborlist + atoms = Atoms(positions=posis, cell=box, pbc=[1,1,1]) + nlist = ase.neighborlist.NeighborList(max_r, self_interaction=False, bothways=True, primitive=ase.neighborlist.NewPrimitiveNeighborList) + nlist.update(atoms) + stat = np.zeros(nbins) + hh = max_r / float(nbins) + for ii in range(natoms) : + # atom "0" + if atype[ii] in sel_type[0]: + indices, offsets = nlist.get_neighbors(ii) + for jj, os in zip(indices, offsets): + # atom "1" + if atype[jj] in sel_type[1]: + posi_jj = atoms.positions[jj] + np.dot(os, atoms.get_cell()) + diff = posi_jj - atoms.positions[ii] + dr = np.linalg.norm(diff) + # if (np.linalg.norm(diff- diff_1)) > 1e-12 : + # raise RuntimeError + si = int(dr / hh) + if si < nbins: + stat[si] += 1 + # count the number of atom1 + c0 = 0 + for ii in sel_type[0]: + c0 += np.sum(atype == ii) + # count the number of atom1 + c1 = 0 + for ii in sel_type[1]: + c1 += np.sum(atype == ii) + rho1 = c1 / np.linalg.det(box) + # compute rdf + for ii in range(nbins): + vol = 4./3. * np.pi * ( ((ii+1)*hh) ** 3 - ((ii)*hh) ** 3 ) + rho = stat[ii] / vol + stat[ii] = rho / rho1 / c0 + xx = np.arange(0, max_r-1e-12, hh) + return xx, stat + +if __name__ == '__main__': + import dpdata + sys = dpdata.System('out.lmp') + xx, stat = rdf(sys, sel_type = [[0], None], max_r = 8, nbins = 100) + res = np.concatenate([xx, stat]).reshape([2, -1]) + np.savetxt('rdf.out', res.T) From 514f324a5892c95b85073023dcc171455539dcf8 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 9 Mar 2020 17:37:15 -0400 Subject: [PATCH 08/11] Delete .02_Heat.mden.swp it's a mistake to commit this file.. --- tests/amber/.02_Heat.mden.swp | Bin 16384 -> 0 bytes 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 tests/amber/.02_Heat.mden.swp diff --git a/tests/amber/.02_Heat.mden.swp b/tests/amber/.02_Heat.mden.swp deleted file mode 100644 index c5d54b9847ce718cb0e01996897fa789e9c03544..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 16384 zcmeHNyKfvt9G(y!31D7n=-4D61tFj3{U|6xauOzI6rsdGkT{)vE5~pzdG|ty1o;bq zf`$eVNJz94JW3=AL`wrmAkiWUdMLs-`@FmO91|n-u`y>H^2Gjo7vglc#W%(rGEOkfSPTE;Y<0MU%I{meHYl-sq(=ixr(T7DEw*UtG zahQ-#fR}&=fp3v0cmoi?Z+8*$A#e&f0DO5TA${OD@Y5ZHyaP0WziubwGvGXM1o#d~ zhpT`Ben$f1Bj9;p0r&>(*#LaI9`$Y8&C#M!b|{J;w83b3G@qa>iWVDMP-B&}T)`rJ z8R48(TsvoA5v1i{E1#kiw#?IBSV+slH`h{AipW?V6KzP%h1E=J2@Cfz-KaLwGTWA7 zk_*PH6}I%vh2~svttyL?##pMI@$F@#rMK|}o{VFb3#I*Y8Ba_&sf5k5Xn~;6qhKZLJ0X232?drG?zrJj7iCC` z!IROPN+BuZWvN-qbRV#7^h`>%%Uq+jk_~*KJUl4M6e?$x+PR|$MJVC5wjXLYQffzy z@@!xPLhaC>rj99Bw!8{^&S;ybb~FY5B%uxU9A^BWq1-qMZp+%75LPOTugo%6?N%F% z8%?LwE~H@8N13Y~bqPeCjZzuZelu#9&M~Q(QkB|gEzs&jAMB`hk@q!*Q*q?I4-eX4 zT0<=&?=y^7N0~GvHnBSvP$lT?m6Wm#dt+%6>sgc13O2x`9>wc`~`o#oC{eLib}Rww#k zN44`@?U>?c)ov+Xzgm@j2DLM*7~@#spkMbx?MmWRVll&(`jd#rNT{?L=VjFMR#Nlk zcFT-qXrcD2jr`q*7cHk+Wctt5?hM{7PDuZDo4=BAhziP{m=&-dqFCCPdL<*cQ%qQw zy(fd(Z$|A*O35)*NUyqVhMTo`wby;HquQ}_@@oW${yMc=XSFn}n%foDHkfFg&Fb~* z_UPnldlYZ=SBCv~koxZc7&Zsp`q~@PVLD+r9S@St^!5C!!T;^9E_HkOFXwJ2xA{eT z)NC_(sry=8${XTdeT@?9!$Fc&np>Og(QvYW7dlE^TpJFi9-F>KiOyi77uQ9a?e6Bq z`ZDrMm}qtRx#g2B-<0BxudV!@nVRjXczxAV@xqUS@yw}V|J=lrh2zUrg@vIes4!e9 zOZdflbapFFlJQm@ws*YJuH9rct+Z=5g`skTctjLk8urHh+DjCT;JE!lSr^Wk;l)|Q zh1x(`(4dc}jem9TwUc4*5^g>`=#Dh8JT-+bkuJP-fcQ{V#5Ho|X zp**Il9(zAf^s`ACkCL(o&go`9J~2ujuT0IlFLPV-%;q3YH`mJ&#DD*<;XD2Vz<>Xj z`}beqyT1n<1AfFe|J%T6;LoD$`@VcQ0t118z(8OiFc26B3Vc;8 From 639d1018b17a6872fa7b5aaca2822cbe92d955d9 Mon Sep 17 00:00:00 2001 From: haidi Date: Tue, 10 Mar 2020 14:52:04 +0800 Subject: [PATCH 09/11] support fhi-amis --- dpdata/fhi_aims/__init__.py | 0 dpdata/fhi_aims/output.py | 172 +++ dpdata/system.py | 29 + setup.py | 14 +- tests/fhi_aims/out_md | 1178 ++++++++++++++++ tests/fhi_aims/out_scf | 2228 ++++++++++++++++++++++++++++++ tests/fhi_aims/ref_cell.txt | 3 + tests/fhi_aims/ref_cell_md.txt | 9 + tests/fhi_aims/ref_coord.txt | 2 + tests/fhi_aims/ref_coord_md.txt | 9 + tests/fhi_aims/ref_energy_md.txt | 3 + tests/fhi_aims/ref_force.txt | 2 + tests/fhi_aims/ref_force_md.txt | 9 + tests/test_fhi_md_output.py | 54 + tests/test_fhi_output.py | 74 + 15 files changed, 3785 insertions(+), 1 deletion(-) create mode 100755 dpdata/fhi_aims/__init__.py create mode 100755 dpdata/fhi_aims/output.py create mode 100755 tests/fhi_aims/out_md create mode 100755 tests/fhi_aims/out_scf create mode 100755 tests/fhi_aims/ref_cell.txt create mode 100755 tests/fhi_aims/ref_cell_md.txt create mode 100755 tests/fhi_aims/ref_coord.txt create mode 100755 tests/fhi_aims/ref_coord_md.txt create mode 100755 tests/fhi_aims/ref_energy_md.txt create mode 100755 tests/fhi_aims/ref_force.txt create mode 100755 tests/fhi_aims/ref_force_md.txt create mode 100644 tests/test_fhi_md_output.py create mode 100644 tests/test_fhi_output.py diff --git a/dpdata/fhi_aims/__init__.py b/dpdata/fhi_aims/__init__.py new file mode 100755 index 000000000..e69de29bb diff --git a/dpdata/fhi_aims/output.py b/dpdata/fhi_aims/output.py new file mode 100755 index 000000000..62fc19cd3 --- /dev/null +++ b/dpdata/fhi_aims/output.py @@ -0,0 +1,172 @@ +import numpy as np +import re + +latt_patt="\|\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)" +pos_patt_first="\|\s+[0-9]{1,}[:]\s\w+\s(\w+)(\s.*[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)" +pos_patt_other="\s+[a][t][o][m]\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+(\w{1,2})" +force_patt="\|\s+[0-9]{1,}\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})" +eng_patt="Total energy uncorrected.*([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+eV" +#atom_numb_patt="Number of atoms.*([0-9]{1,})" + +def get_info (lines, type_idx_zero = False) : + + atom_types = [] + atom_names = [] + cell = [] + atom_numbs = None + _atom_names = [] + + contents="\n".join(lines) + #cell + #_tmp=re.findall(latt_patt,contents) + #for ii in _tmp: + # vect=[float(kk) for kk in ii] + # cell.append(vect) + #------------------ + for ln,l in enumerate(lines): + if l.startswith(' | Unit cell'): + break + _tmp=lines[ln+1:ln+4] + for ii in _tmp: + v_str=ii.split('|')[1].split() + vect=[float(kk) for kk in v_str] + cell.append(vect) + # print(cell) + #atom name + _tmp=re.findall(pos_patt_first,contents) + for ii in _tmp: + _atom_names.append(ii[0]) + atom_names=[] + for ii in _atom_names: + if not ii in atom_names: + atom_names.append(ii) + #atom number + #_atom_numb_patt=re.compile(atom_numb_patt) + atom_numbs =[_atom_names.count(ii) for ii in atom_names] + assert(atom_numbs is not None), "cannot find ion type info in aims output" + + for idx,ii in enumerate(atom_numbs) : + for jj in range(ii) : + if type_idx_zero : + atom_types.append(idx) + else : + atom_types.append(idx+1) + + return [cell, atom_numbs, atom_names, atom_types ] + + +def get_fhi_aims_block(fp) : + blk = [] + for ii in fp : + if not ii : + return blk + blk.append(ii.rstrip('\n')) + if 'Begin self-consistency loop: Re-initialization' in ii: + return blk + return blk + +def get_frames (fname, md=True, begin = 0, step = 1) : + fp = open(fname) + blk = get_fhi_aims_block(fp) + ret = get_info(blk, type_idx_zero = True) + + cell, atom_numbs, atom_names, atom_types =ret[0],ret[1],ret[2],ret[3] + ntot = sum(atom_numbs) + + all_coords = [] + all_cells = [] + all_energies = [] + all_forces = [] + all_virials = [] + + cc = 0 + while len(blk) > 0 : + # with open(str(cc),'w') as f: + # f.write('\n'.join(blk)) + if cc >= begin and (cc - begin) % step == 0 : + if cc==0: + coord, _cell, energy, force, virial, is_converge = analyze_block(blk, first_blk=True, md=md) + else: + coord, _cell, energy, force, virial, is_converge = analyze_block(blk, first_blk=False) + if is_converge : + if len(coord) == 0: + break + all_coords.append(coord) + + if _cell: + all_cells.append(_cell) + else: + all_cells.append(cell) + + all_energies.append(energy) + all_forces.append(force) + if virial is not None : + all_virials.append(virial) + blk = get_fhi_aims_block(fp) + cc += 1 + + if len(all_virials) == 0 : + all_virials = None + else : + all_virials = np.array(all_virials) + fp.close() + return atom_names, atom_numbs, np.array(atom_types), np.array(all_cells), np.array(all_coords), np.array(all_energies), np.array(all_forces), all_virials + + +def analyze_block(lines, first_blk=False, md=True) : + coord = [] + cell = [] + energy = None + force = [] + virial = None + atom_names=[] + _atom_names=[] + + contents="\n".join(lines) + try: + natom=int(re.findall("Number of atoms.*([0-9]{1,})",lines)[0]) + except: + natom=0 + + if first_blk: + + if md: + _tmp=re.findall(pos_patt_other,contents)[:] + for ii in _tmp[slice(int(len(_tmp)/2),len(_tmp))]: + coord.append([float(kk) for kk in ii[:-1]]) + else: + _tmp=re.findall(pos_patt_first,contents) + for ii in _tmp: + coord.append([float(kk) for kk in ii[1:]]) + else: + _tmp=re.findall(pos_patt_other,contents) + for ii in _tmp: + coord.append([float(kk) for kk in ii[:-1]]) + + _tmp=re.findall(force_patt,contents) + for ii in _tmp: + force.append([float(kk) for kk in ii]) + + if "Self-consistency cycle converged" in contents: + is_converge=True + else: + is_converge=False + + try: + _eng_patt=re.compile(eng_patt) + energy=float(_eng_patt.search(contents).group().split()[-2]) + except: + energy=None + + if not energy: + is_converge = False + + if energy: + assert((force is not None) and len(coord) > 0 ) + + return coord, cell, energy, force, virial, is_converge + +if __name__=='__main__': + import sys + ret=get_frames (sys.argv[1], begin = 0, step = 1) + print(ret) diff --git a/dpdata/system.py b/dpdata/system.py index c3e777619..25cb8158e 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -21,6 +21,7 @@ from dpdata.cp2k.output import Cp2kSystems import dpdata.pwmat.movement import dpdata.pwmat.atomconfig +import dpdata.fhi_aims.output from copy import deepcopy from monty.json import MSONable from monty.serialization import loadfn,dumpfn @@ -1030,6 +1031,34 @@ def from_cp2k_aimd_output(self, file_dir): l = LabeledSystem(data=info_dict) self.append(l) + @register_from_funcs.register_funcs('fhi_aims/md') + def from_fhi_aims_output(self, file_name, md=True, begin=0, step =1): + self.data['atom_names'], \ + self.data['atom_numbs'], \ + self.data['atom_types'], \ + self.data['cells'], \ + self.data['coords'], \ + self.data['energies'], \ + self.data['forces'], \ + tmp_virial, \ + = dpdata.fhi_aims.output.get_frames(file_name, md = md, begin = begin, step = step) + if tmp_virial is not None : + self.data['virials'] = tmp_virial + + @register_from_funcs.register_funcs('fhi_aims/scf') + def from_fhi_aims_output(self, file_name ): + self.data['atom_names'], \ + self.data['atom_numbs'], \ + self.data['atom_types'], \ + self.data['cells'], \ + self.data['coords'], \ + self.data['energies'], \ + self.data['forces'], \ + tmp_virial, \ + = dpdata.fhi_aims.output.get_frames(file_name, md = False, begin = 0, step = 1) + if tmp_virial is not None : + self.data['virials'] = tmp_virial + @register_from_funcs.register_funcs('xml') @register_from_funcs.register_funcs('vasp/xml') def from_vasp_xml(self, file_name, begin = 0, step = 1) : diff --git a/setup.py b/setup.py index 30f9ddbe8..57c8d4030 100644 --- a/setup.py +++ b/setup.py @@ -24,7 +24,19 @@ long_description=readme, long_description_content_type="text/markdown", url="https://github.com/deepmodeling/dpdata", - packages=['dpdata', 'dpdata/vasp', 'dpdata/lammps', 'dpdata/md', 'dpdata/deepmd', 'dpdata/qe', 'dpdata/siesta', 'dpdata/gaussian', 'dpdata/cp2k','dpdata/xyz','dpdata/pwmat', 'dpdata/amber'], + packages=['dpdata', + 'dpdata/vasp', + 'dpdata/lammps', + 'dpdata/md', + 'dpdata/deepmd', + 'dpdata/qe', + 'dpdata/siesta', + 'dpdata/gaussian', + 'dpdata/cp2k', + 'dpdata/xyz', + 'dpdata/pwmat', + 'dpdata/amber', + 'dpdata/fhi_aims'], package_data={'dpdata':['*.json']}, classifiers=[ "Programming Language :: Python :: 3.6", diff --git a/tests/fhi_aims/out_md b/tests/fhi_aims/out_md new file mode 100755 index 000000000..4b74d762d --- /dev/null +++ b/tests/fhi_aims/out_md @@ -0,0 +1,1178 @@ + MPI-parallelism will be employed. +------------------------------------------------------------ + Invoking FHI-aims ... + Version 180126 + Git rev. (modified): d7d017b8 DFPT_dielectric28 : DM1 lapack version op[...] + Compiled on 2019/08/29 at 10:52:33 on host LAPTOP-4PD2SAF5. + + When using FHI-aims, please cite the following reference: + + Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, + Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler, + 'Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals', + Computer Physics Communications 180, 2175-2196 (2009) + + For any questions about FHI-aims, please visit the aimsclub website + with its forums and wiki. Contributions to both the forums and the + wiki are warmly encouraged - they are for you, and everyone is welcome there. + +------------------------------------------------------------ + + + + Date : 20191030, Time : 175711.922 + Time zero on CPU 1 : 0.484375000000000E+00 s. + Internal wall clock time zero : 341690231.922 s. + + FHI-aims created a unique identifier for this run for later identification + aims_uuid : 4ADB50A7-24D4-4781-A5F9-AF7F4EA361B2 + + Using 1 parallel tasks. + Task 0 on host LAPTOP-4PD2SAF5 reporting. + + Performing system and environment tests: + *** Environment variable OMP_NUM_THREADS is not set + *** For performance reasons you might want to set it to 1 + | Stacksize not measured: no C compiler + | Checking for scalapack... + | Testing pdtran()... + | All pdtran() tests passed. + + Obtaining array dimensions for all initial allocations: + + ----------------------------------------------------------------------- + Parsing control.in (first pass over file, find array dimensions only). + The contents of control.in will be repeated verbatim below + unless switched off by setting 'verbatim_writeout .false.' . + in the first line of control.in . + ----------------------------------------------------------------------- + + # + # Physical model + # + xc pw-lda + spin none + relativistic atomic_zora scalar + charge 0 + # + # SCF convergence + # + occupation_type gaussian 0.01 + mixer pulay + n_max_pulay 10 + charge_mix_param 0.5 + sc_accuracy_rho 1E-6 + sc_accuracy_eev 1E-6 + sc_accuracy_etot 1E-8 + sc_accuracy_forces 1E-6 + sc_iter_limit 800 + # + # Relaxation + # + # relax_geometry bfgs 1.e-5 + # restart_relaxations .true. + # relax_unit_cell fixed_angles + # stress_for_relaxation analytical + # + # For periodic boundary conditions + # + k_grid 8 8 8 + # k_offset 0.5 0.5 0.5 + + #phonon supercell 1 1 1 + #phonon displacement 0.01 + #phonon frequency_units cm^-1 + #phonon hessian phono-perl TDI + + MD_run 0.01 NVE + MD_time_step 0.001 + MD_MB_init 300 + MD_restart .true. + # MD_clean_rotations .true. #does not work with periodic systems + output_level MD_light + wf_extrapolation polynomial 3 2 + + + ################################################################################ + # + # FHI-aims code project + # Volker Blum, Fritz Haber Institute Berlin, 2009 + # + # Suggested "tight" defaults for B atom (to be pasted into control.in file) + # + ################################################################################ + species B + # global species definitions + nucleus 5 + mass 10.811 + # + l_hartree 6 + # + cut_pot 4.0 2.0 1.0 + basis_dep_cutoff 1e-4 + # + radial_base 32 7.0 + radial_multiplier 2 + angular_grids specified + division 0.3742 110 + division 0.5197 194 + division 0.5753 302 + division 0.7664 434 + # division 0.8392 770 + # division 1.6522 974 + # outer_grid 974 + outer_grid 434 + ################################################################################ + # + # Definition of "minimal" basis + # + ################################################################################ + # valence basis states + valence 2 s 2. + valence 2 p 1. + # ion occupancy + ion_occ 2 s 1. + ################################################################################ + # + # Suggested additional basis functions. For production calculations, + # uncomment them one after another (the most important basis functions are + # listed first). + # + # Constructed for dimers: 1.25 A, 1.625 A, 2.5 A, 3.5 A + # + ################################################################################ + # "First tier" - improvements: -710.52 meV to -92.39 meV + # hydro 2 p 1.4 + # hydro 3 d 4.8 + # hydro 2 s 4 + # "Second tier" - improvements: -33.88 meV to -2.20 meV + # hydro 4 f 7.8 + # hydro 3 p 4.2 + # hydro 3 s 3.3 + # hydro 5 g 11.2 + # hydro 3 d 5.4 + # "Third tier" - improvements: -1.28 meV to -0.36 meV + # hydro 2 p 4.7 + # hydro 2 s 8.4 + # hydro 4 d 5.8 + # "Fourth tier" - improvements: -0.25 meV to -0.12 meV + # hydro 3 p 2.2 + # hydro 3 s 3 + # hydro 4 f 9.8 + # hydro 5 g 12.8 + # hydro 4 d 10 + # Further functions + # hydro 4 f 14 + # hydro 3 p 12.4 + ################################################################################ + # + # FHI-aims code project + # Volker Blum, Fritz Haber Institute Berlin, 2009 + # + # Suggested "tight" defaults for N atom (to be pasted into control.in file) + # + ################################################################################ + species N + # global species definitions + nucleus 7 + mass 14.0067 + # + l_hartree 6 + # + cut_pot 4.0 2.0 1.0 + basis_dep_cutoff 1e-4 + # + radial_base 35 7.0 + radial_multiplier 2 + angular_grids specified + division 0.1841 50 + division 0.3514 110 + division 0.5126 194 + division 0.6292 302 + division 0.6939 434 + # division 0.7396 590 + # division 0.7632 770 + # division 0.8122 974 + # division 1.1604 1202 + # outer_grid 974 + outer_grid 434 + ################################################################################ + # + # Definition of "minimal" basis + # + ################################################################################ + # valence basis states + valence 2 s 2. + valence 2 p 3. + # ion occupancy + ion_occ 2 s 1. + ion_occ 2 p 2. + ################################################################################ + # + # Suggested additional basis functions. For production calculations, + # uncomment them one after another (the most important basis functions are + # listed first). + # + # Constructed for dimers: 1.0 A, 1.1 A, 1.5 A, 2.0 A, 3.0 A + # + ################################################################################ + # "First tier" - improvements: -1193.42 meV to -220.60 meV + # hydro 2 p 1.8 + # hydro 3 d 6.8 + # hydro 3 s 5.8 + # "Second tier" - improvements: -80.21 meV to -6.86 meV + # hydro 4 f 10.8 + # hydro 3 p 5.8 + # hydro 1 s 0.8 + # hydro 5 g 16 + # hydro 3 d 4.9 + # "Third tier" - improvements: -4.29 meV to -0.53 meV + # hydro 3 s 16 + # ionic 2 p auto + # hydro 3 d 6.6 + # hydro 4 f 11.6 + # "Fourth tier" - improvements: -0.75 meV to -0.25 meV + # hydro 2 p 4.5 + # hydro 2 s 2.4 + # hydro 5 g 14.4 + # hydro 4 d 14.4 + # hydro 4 f 16.8 + # Further basis functions - -0.21 meV and below + # hydro 3 p 14.8 + # hydro 3 s 4.4 + # hydro 3 d 19.6 + # hydro 5 g 12.8 + + ----------------------------------------------------------------------- + Completed first pass over input file control.in . + ----------------------------------------------------------------------- + + + ----------------------------------------------------------------------- + Parsing geometry.in (first pass over file, find array dimensions only). + The contents of geometry.in will be repeated verbatim below + unless switched off by setting 'verbatim_writeout .false.' . + in the first line of geometry.in . + ----------------------------------------------------------------------- + + lattice_vector 0.0 1.79160 1.79160 + lattice_vector 1.79160 0.0 1.79160 + lattice_vector 1.79160 1.79160 0.0 + atom 0.0 0.0 0.0 B + atom 0.89580 0.89580 0.89580 N + atom 0.40 0.40 0.40 N + + + ----------------------------------------------------------------------- + Completed first pass over input file geometry.in . + ----------------------------------------------------------------------- + + + Basic array size parameters: + | Number of species : 2 + | Number of atoms : 3 + | Number of lattice vectors : 3 + | Max. basis fn. angular momentum : 1 + | Max. atomic/ionic basis occupied n: 2 + | Max. number of basis fn. types : 1 + | Max. radial fns per species/type : 3 + | Max. logarithmic grid size : 1290 + | Max. radial integration grid size : 71 + | Max. angular integration grid size: 434 + | Max. angular grid division number : 8 + | Radial grid for Hartree potential : 1290 + | Number of spin channels : 1 + +------------------------------------------------------------ + Reading file control.in. +------------------------------------------------------------ + XC: Using Perdew-Wang parametrisation of Ceperley-Alder LDA. + Spin treatment: No spin polarisation. + Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA. + Charge = 0.000000E+00: Neutral system requested explicitly. + Occupation type: Gaussian broadening, width = 0.100000E-01 eV. + Using pulay charge density mixing. + Pulay mixing - number of memorized iterations: 10 + Charge density mixing - mixing parameter: 0.5000 + Convergence accuracy of self-consistent charge density: 0.1000E-05 + Convergence accuracy of sum of eigenvalues: 0.1000E-05 + Convergence accuracy of total energy: 0.1000E-07 + Convergence accuracy of forces: 0.1000E-05 + Maximum number of s.-c. iterations : 800 + Found k-point grid: 8 8 8 + Running Born-Oppenheimer molecular dynamics in NVE ensemble. + | simulation time = 0.010000 ps + Molecular dynamics time step = 0.001000 ps + Initializing MD run with Maxwell-Boltzmann momentum distribution at T = 300.000000 K + Continuing molecular dynamics run from previous calculation + Requested output level: MD_light + Added implicit wf_func power 0.0000 + Added implicit wf_func power 1.0000 + Added implicit wf_func power 2.0000 + + Reading configuration options for species B . + | Found nuclear charge : 5.0000 + | Found atomic mass : 10.8110000000000 amu + | Found l_max for Hartree potential : 6 + | Found cutoff potl. onset [A], width [A], scale factor : 4.00000 2.00000 1.00000 + | Threshold for basis-dependent cutoff potential is 0.100000E-03 + | Found data for basic radial integration grid : 32 points, outermost radius = 7.000 A + | Found multiplier for basic radial grid : 2 + | Found angular grid specification: user-specified. + | Specified grid contains 5 separate shells. + | Check grid settings after all constraints further below. + | Found free-atom valence shell : 2 s 2.000 + | Found free-atom valence shell : 2 p 1.000 + | No ionic wave fns used. Skipping ion_occ. + Species B : Missing cutoff potential type. + Defaulting to exp(1/x)/(1-x)^2 type cutoff potential. + Species B : No 'logarithmic' tag. Using default grid for free atom: + | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01 + Species B : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified. + Using default value basis_acc = 0.1000000E-03. + Species B : Using default innermost maximum threshold i_radial= 2 for radial functions. + Species B : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA. + Species B : Basic radial grid will be enhanced according to radial_multiplier = 2, to contain 65 grid points. + + Reading configuration options for species N . + | Found nuclear charge : 7.0000 + | Found atomic mass : 14.0067000000000 amu + | Found l_max for Hartree potential : 6 + | Found cutoff potl. onset [A], width [A], scale factor : 4.00000 2.00000 1.00000 + | Threshold for basis-dependent cutoff potential is 0.100000E-03 + | Found data for basic radial integration grid : 35 points, outermost radius = 7.000 A + | Found multiplier for basic radial grid : 2 + | Found angular grid specification: user-specified. + | Specified grid contains 6 separate shells. + | Check grid settings after all constraints further below. + | Found free-atom valence shell : 2 s 2.000 + | Found free-atom valence shell : 2 p 3.000 + | No ionic wave fns used. Skipping ion_occ. + | No ionic wave fns used. Skipping ion_occ. + Species N : Missing cutoff potential type. + Defaulting to exp(1/x)/(1-x)^2 type cutoff potential. + Species N : No 'logarithmic' tag. Using default grid for free atom: + | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01 + Species N : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified. + Using default value basis_acc = 0.1000000E-03. + Species N : Using default innermost maximum threshold i_radial= 2 for radial functions. + Species N : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA. + Species N : Basic radial grid will be enhanced according to radial_multiplier = 2, to contain 71 grid points. + + Finished reading input file 'control.in'. Consistency checks are next. + + MPI_IN_PLACE appears to work with this MPI implementation. + | Keeping use_mpi_in_place .true. (see manual). + Target number of points in a grid batch is not set. Defaulting to 100 + Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning. + Batch size limit is not set. Defaulting to 200 + By default, will store active basis functions for each batch. + If in need of memory, prune_basis_once .false. can be used to disable this option. + communication_type for Hartree potential was not specified. + Defaulting to calc_hartree . + Pulay mixer: Number of initial linear mixing iterations not set. + Defaulting to 0 iterations. + Work space size for distributed Hartree potential not set. + Defaulting to 0.200000E+03 MB. + Algorithm-dependent basis array size parameters: + | n_max_pulay : 10 + Presetting 40 iterations before the initial mixing cycle + is restarted anyway using the sc_init_iter criterion / keyword. + Presetting a factor 1.000 between actual scf density residual + and density convergence criterion sc_accuracy_rho below which sc_init_iter + takes no effect. + Geometry relaxation not requested: no relaxation will be performed. + Handling of forces: Unphysical translation and rotation will be removed from forces. + No accuracy limit for integral partition fn. given. Defaulting to 0.1000E-14. + No threshold value for u(r) in integrations given. Defaulting to 0.1000E-05. + No accuracy for occupation numbers given. Defaulting to 0.1000E-12. + No threshold value for occupation numbers given. Defaulting to 0.0000E+00. + No accuracy for fermi level given. Defaulting to 0.1000E-19. + Maximum # of iterations to find E_F not set. Defaulting to 200. + Preferred method for the eigenvalue solver ('KS_method') not specified in 'control.in'. + Defaulting to serial version, 'lapack_fast'. + Will not use alltoall communication since running on < 1024 CPUs. + Threshold for basis singularities not set. + Default threshold for basis singularities: 0.1000E-04 + partition_type (choice of integration weights) for integrals was not specified. + | Using a version of the partition function of Stratmann and coworkers ('stratmann_smoother'). + | At each grid point, the set of atoms used to build the partition table is smoothly restricted to + | only those atoms whose free-atom density would be non-zero at that grid point. + Partitioning for Hartree potential was not defined. Using partition_type for integrals. + | Adjusted default value of keyword multip_moments_threshold to: 0.10000000E-11 + | This value may affect high angular momentum components of the Hartree potential in periodic systems. + Angular momentum expansion for Kerker preconditioner not set explicitly. + | Using default value of 0 + No explicit requirement for turning off preconditioner. + | By default, it will be turned off when the charge convergence reaches + | sc_accuracy_rho = 0.100000E-05 + | sc_accuracy_eev = 0.100000E-05 + | sc_accuracy_etot = 0.100000E-07 + No special mixing parameter while Kerker preconditioner is on. + Using default: charge_mix_param = 0.5000. + No q(lm)/r^(l+1) cutoff set for long-range Hartree potential. + | Using default value of 0.100000E-09 . + | Verify using the multipole_threshold keyword. + Defaulting to new monopole extrapolation. + Density update method: automatic selection selected. + Using density matrix based charge density update. + Using density matrix based charge density update. + Using packed matrix style: index . + Defaulting to use time-reversal symmetry for k-point grid. +------------------------------------------------------------ + + +------------------------------------------------------------ + Reading geometry description geometry.in. +------------------------------------------------------------ + Input structure read successfully. + The structure contains 3 atoms, and a total of 19.000 electrons. + + Input geometry: + | Unit cell: + | 0.00000000 1.79160000 1.79160000 + | 1.79160000 0.00000000 1.79160000 + | 1.79160000 1.79160000 0.00000000 + | Atomic structure: + | Atom x [A] y [A] z [A] + | 1: Species B 0.00000000 0.00000000 0.00000000 + | 2: Species N 0.89580000 0.89580000 0.89580000 + | 3: Species N 0.40000000 0.40000000 0.40000000 + + Lattice parameters for 3D lattice (in Angstroms) : 2.533705 2.533705 2.533705 + Angle(s) between unit vectors (in degrees) : 60.000000 60.000000 60.000000 + + | + + | The smallest distance between any two atoms is 0.69282032 AA. + | + | The first atom of this pair is atom number 1 . + | The second atom of this pair is atom number 3 . + | Wigner-Seitz cell of the first atom image 0 0 0 . + | (The Wigner-Seitz cell of the second atom is 0 0 0 by definition.) + + Quantities derived from the lattice vectors: + | Reciprocal lattice vector 1: -1.753512 1.753512 1.753512 + | Reciprocal lattice vector 2: 1.753512 -1.753512 1.753512 + | Reciprocal lattice vector 3: 1.753512 1.753512 -1.753512 + | Unit cell volume : 0.115015E+02 A^3 + + Range separation radius for Ewald summation (hartree_convergence_parameter): 2.50000000 bohr. + + Number of empty states per atom not set in control.in - providing a guess from actual geometry. + | Total number of empty states used during s.c.f. cycle: 9 + If you use a very high smearing, use empty_states (per atom!) in control.in to increase this value. + + Structure-dependent array size parameters: + | Maximum number of distinct radial functions : 6 + | Maximum number of basis functions : 15 + | Number of Kohn-Sham states (occupied + empty): 19 +------------------------------------------------------------ + Could not find MD restart file: aims_MD_restart.dat + Returning to default initialization. + +------------------------------------------------------------ + Preparing all fixed parts of the calculation. +------------------------------------------------------------ + Determining machine precision: + 2.225073858507201E-308 + Setting up grids for atomic and cluster calculations. + + Creating wave function, potential, and density for free atoms. + + Species: B + + List of occupied orbitals and eigenvalues: + n l occ energy [Ha] energy [eV] + 1 0 2.0000 -6.565394 -178.6535 + 2 0 2.0000 -0.343489 -9.3468 + 2 1 1.0000 -0.134946 -3.6721 + + + Species: N + + List of occupied orbitals and eigenvalues: + n l occ energy [Ha] energy [eV] + 1 0 2.0000 -14.026879 -381.6908 + 2 0 2.0000 -0.676812 -18.4170 + 2 1 3.0000 -0.265874 -7.2348 + + Creating fixed part of basis set: Ionic, confined, hydrogenic. + + Adding cutoff potential to free-atom effective potential. + Creating atomic-like basis functions for current effective potential. + + Species B : + + List of atomic basis orbitals and eigenvalues: + n l energy [Ha] energy [eV] outer radius [A] + 1 0 -6.565394 -178.6535 2.378746 + 2 0 -0.343489 -9.3468 5.330380 + 2 1 -0.134946 -3.6721 5.395944 + + + Species N : + + List of atomic basis orbitals and eigenvalues: + n l energy [Ha] energy [eV] outer radius [A] + 1 0 -14.026879 -381.6908 1.637919 + 2 0 -0.676812 -18.4170 5.168461 + 2 1 -0.265874 -7.2348 5.361532 + + Assembling full basis from fixed parts. + | Species B : atomic orbital 1 s accepted. + | Species B : atomic orbital 2 s accepted. + | Species B : atomic orbital 2 p accepted. + | Species N : atomic orbital 1 s accepted. + | Species N : atomic orbital 2 s accepted. + | Species N : atomic orbital 2 p accepted. + Reducing total number of Kohn-Sham states to 15. + + Basis size parameters after reduction: + | Total number of radial functions: 6 + | Total number of basis functions : 15 + + Per-task memory consumption for arrays in subroutine allocate_ext: + | 1.982220MB. + Testing on-site integration grid accuracy. + | Species Function (log., in eV) (rad., in eV) + 1 1 -178.6534677853 -178.6534669489 + 1 2 -9.3469543869 -9.3469349339 + 1 3 -3.6740717178 -3.6737809021 + 2 4 -381.6907988396 -381.6907961121 + 2 5 -18.4170028101 -18.4170027784 + 2 6 -7.2348965848 -7.2348939532 + + Preparing densities etc. for the partition functions (integrals / Hartree potential). + + Preparations completed. + max(cpu_time) : 0.469 s. + Wall clock time (cpu1) : 0.478 s. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency loop: Initialization. + + Date : 20191030, Time : 175712.568 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 512 to 260 + | Number of k-points : 260 + The eigenvectors in the calculations are COMPLEX. + | K-points in task 0: 260 + | Number of basis functions in the Hamiltonian integrals : 1933 + | Number of basis functions in a single unit cell : 15 + | Number of centers in hartree potential : 2661 + | Number of centers in hartree multipole : 2466 + | Number of centers in electron density summation: 1745 + | Number of centers in basis integrals : 1908 + | Number of centers in integrals : 555 + | Number of centers in hamiltonian : 1748 + | Consuming 2583 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 3375 + | Number of super-cells (after PM_index) [n_cells] : 636 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 636 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 45718 + Initialize wf_extra + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 1024 + | Maximal batch size: 60 + | Minimal batch size: 55 + | Average batch size: 57.146 + | Standard deviation of batch sizes: 1.458 + + Integration load balanced across 1 MPI tasks. + Work distribution over tasks is as follows: + Task 0 has 58518 integration points. + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free + | (-- VB: in principle, multipole_radius_free should be larger, hence this output) + | Species 1: Confinement radius = 6.000000000000000 AA, multipole_radius_free = 6.023523403561800 AA. + | Species 1: outer_partition_radius set to 6.023523403561800 AA . + | Species 2: Confinement radius = 6.000000000000000 AA, multipole_radius_free = 6.058726835495003 AA. + | Species 2: outer_partition_radius set to 6.058726835495003 AA . + | Original list of interatomic distances with 1908 x 1908 entries is created. + | Net number of integration points: 58518 + | of which are non-zero points : 36091 + | Numerical average free-atom electrostatic potential : -31.19347431 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 19.0000000000 + | Integrated number of electrons on 3D grid : 19.0066848394 + | Charge integration error : 0.0066848394 + | Normalization factor for density and gradient : 0.9996482901 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 870 in task 0 + Allocating 0.936 MB for KS_eigenvector_complex + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 22.276 s, elapsed 22.276 s + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 15.669 s, elapsed 15.669 s + Decreasing sparse matrix size: + Tolerance: 9.999999824516700E-014 + Hamiltonian matrix + | Array has 39473 nonzero elements out of 45718 elements + | Sparsity factor is 0.137 + Overlap matrix + | Array has 36865 nonzero elements out of 45718 elements + | Sparsity factor is 0.194 + New size of hamiltonian matrix: 39474 + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -12.90328740eV + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -15.032418 -409.05290 + 2 2.00000 -14.450571 -393.22005 + 3 2.00000 -7.267438 -197.75705 + 4 2.00000 -1.730448 -47.08788 + 5 2.00000 -1.211722 -32.97263 + 6 2.00000 -1.084658 -29.51505 + 7 2.00000 -1.084658 -29.51505 + 8 2.00000 -0.880067 -23.94783 + 9 2.00000 -0.676041 -18.39602 + 10 2.00000 -0.676041 -18.39602 + 11 0.00000 -0.180499 -4.91162 + 12 0.00000 0.291777 7.93967 + 13 0.00000 0.291777 7.93967 + 14 0.00000 0.858725 23.36709 + 15 0.00000 1.280893 34.85488 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -12.91012810 eV (relative to internal zero) + | Occupation number: 1.66666667 + | K-point: 157 at 0.375000 0.500000 0.375000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -12.81056908 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 219 at 0.625000 0.375000 0.375000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.09955903 eV between HOMO at k-point 157 and LUMO at k-point 219 + | This appears to be an indirect band gap. + | Smallest direct gap : 1.36985274 eV for k_point 207 at 0.625000 0.375000 0.375000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + Calculating total energy contributions from superposition of free atom densities. + + Total energy components: + | Sum of eigenvalues : -87.47858604 Ha -2380.41344014 eV + | XC energy correction : -17.66904993 Ha -480.79931149 eV + | XC potential correction : 23.27195999 Ha 633.26225147 eV + | Free-atom electrostatic energy: -48.83626328 Ha -1328.90233778 eV + | Hartree energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00000076 Ha -0.00002070 eV + | --------------------------- + | Total energy : -130.71193926 Ha -3556.85283794 eV + | Total energy, T -> 0 : -130.71194002 Ha -3556.85285864 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -130.71194078 Ha -3556.85287934 eV + + Derived energy quantities: + | Kinetic energy : 137.17974010 Ha 3732.85065353 eV + | Electrostatic energy : -250.22262943 Ha -6808.90417997 eV + | Energy correction for multipole + | error in Hartree potential : 0.00000000 Ha 0.00000000 eV + | Sum of eigenvalues per atom : -793.47114671 eV + | Total energy (T->0) per atom : -1185.61761955 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1185.61762645 eV + Initialize hartree_potential_storage + Max. number of atoms included in rho_multipole: 3 + + End scf initialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. initialization : 175.031 s 175.564 s + | Boundary condition initialization : 0.938 s 0.951 s + | Integration : 37.797 s 37.950 s + | Solution of K.-S. eqns. : 0.234 s 0.268 s + | Grid partitioning : 0.922 s 0.930 s + | Preloading free-atom quantities on grid : 0.016 s 0.021 s + | Free-atom superposition energy : 8.172 s 8.186 s + | Total energy evaluation : 0.016 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 1.726 MB + | Peak value for overall tracked memory usage on task 0 : 9.159 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 6.055 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ +Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time + SCF 1 : 0.68E-02 | 0.56E+00 | 0.54E+02 | 0.51E+01 | . | 66.172 s | 66.274 s + SCF 2 : 0.70E-02 + Checking to see if s.c.f. parameters should be adjusted. + | 0.23E+00 | 0.41E+02 | 0.13E+01 | . | 66.281 s | 66.361 s + SCF 3 : 0.71E-02 | 0.57E-01 | 0.83E+01 | 0.69E-01 | . | 65.562 s | 65.732 s + SCF 4 : 0.70E-02 | 0.12E-01 | 0.21E+01 | 0.15E-02 | . | 60.797 s | 60.851 s + SCF 5 : 0.70E-02 | 0.75E-02 | -0.30E+00 | 0.67E-03 | . | 60.250 s | 60.338 s + SCF 6 : 0.69E-02 | 0.13E-02 | 0.44E-01 | -0.26E-04 | . | 63.562 s | 63.623 s + SCF 7 : 0.68E-02 | 0.15E-03 | 0.77E-03 | -0.27E-05 | . | 64.500 s | 64.475 s + SCF 8 : 0.67E-02 | 0.49E-04 | -0.13E-03 | -0.77E-07 | . | 59.453 s | 59.579 s + SCF 9 : 0.67E-02 | 0.43E-05 | 0.85E-04 | -0.13E-06 | . | 61.719 s | 61.757 s + SCF 10 : 0.67E-02 | 0.30E-05 | -0.44E-04 | -0.67E-07 | . | 62.469 s | 62.512 s + SCF 11 : 0.67E-02 | 0.12E-06 | 0.33E-05 | -0.72E-08 | . | 64.266 s | 64.438 s + SCF 12 : 0.67E-02 | 0.15E-07 | 0.22E-06 | -0.67E-09 | . | 75.844 s | 76.570 s + SCF 13 : 0.67E-02 | 0.11E-08 | 0.42E-08 | -0.10E-10 | 0.27E+03 | 159.656 s | 160.456 s + SCF 14 : 0.67E-02 | 0.38E-09 | -0.76E-09 | 0.12E-10 | 0.50E-07 | 352.688 s | 353.286 s + + Total energy components: + | Sum of eigenvalues : -83.62436602 Ha -2275.53477725 eV + | XC energy correction : -18.12759621 Ha -493.27699040 eV + | XC potential correction : 23.87862983 Ha 649.77057752 eV + | Free-atom electrostatic energy: -48.83626328 Ha -1328.90233778 eV + | Hartree energy correction : -3.76532076 Ha -102.45959101 eV + | Entropy correction : -0.00000392 Ha -0.00010658 eV + | --------------------------- + | Total energy : -130.47491644 Ha -3550.40311892 eV + | Total energy, T -> 0 : -130.47492036 Ha -3550.40322550 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -130.47492428 Ha -3550.40333208 eV + + Derived energy quantities: + | Kinetic energy : 141.77906681 Ha 3858.00470101 eV + | Electrostatic energy : -254.12638705 Ha -6915.13082953 eV + | Energy correction for multipole + | error in Hartree potential : -0.01680926 Ha -0.45740311 eV + | Sum of eigenvalues per atom : -758.51159242 eV + | Total energy (T->0) per atom : -1183.46774183 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1183.46777736 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -9.51301047 eV (relative to internal zero) + | Occupation number: 1.17471038 + | K-point: 184 at 0.500000 0.125000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -9.43282409 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 64 at 0.125000 0.500000 0.875000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.08018638 eV between HOMO at k-point 184 and LUMO at k-point 64 + | This appears to be an indirect band gap. + | Smallest direct gap : 1.52558345 eV for k_point 207 at 0.125000 0.500000 0.875000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Self-consistency cycle converged. + + Removing unitary transformations (pure translations, rotations) from forces on atoms. + Atomic forces before filtering: + | Net force on center of mass : 0.203844E-02 0.203507E-02 0.203506E-02 eV/A + Atomic forces after filtering: + | Net force on center of mass : 0.228360E-13 -0.114180E-13 -0.228360E-13 eV/A + + Energy and forces in a compact form: + | Total energy uncorrected : -0.355040311891987E+04 eV + | Total energy corrected : -0.355040322550062E+04 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.355040333208137E+04 eV + Total atomic forces (unitary forces cleaned) [eV/Ang]: + | 1 -0.167475636711612E+03 -0.167475668675202E+03 -0.167475668675069E+03 + | 2 0.690718084177627E+02 0.690718311743235E+02 0.690718311763371E+02 + | 3 0.984038282938491E+02 0.984038375008783E+02 0.984038374987316E+02 + + Save eigenvectors for extrapolation + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 1458.453 s 1462.038 s + +------------------------------------------------------------ + Molecular dynamics: Attempting to update all nuclear coordinates. + + Removing unitary transformations (pure translations, rotations) from forces on atoms. + Atomic forces before filtering: + | Net force on center of mass : 0.228360E-13 -0.114180E-13 -0.228360E-13 eV/A + Atomic forces after filtering: + | Net force on center of mass : 0.000000E+00 0.114180E-13 0.228360E-13 eV/A + | Initial seed for random number generator from system time: 182134 + Initializing velocities for molecular dynamics using Maxwell-Boltzmann distribution + +------------------------------------------------------------ + Advancing structure using Born-Oppenheimer Molecular Dynamics: + Complete information for previous time-step: + | Time step number : 0 + | Simulation time : 0.000000000000000E+00 ps + | Electronic free energy : -0.355040333208137E+04 eV + | Temperature (nuclei) : 0.300000000000000E+03 K + | Nuclear kinetic energy : 0.116334130674625E+00 eV + | Total energy (el.+nuc.) : -0.355028699795069E+04 eV +------------------------------------------------------------ + Atomic structure (and velocities) as used in the preceding time step: + x [A] y [A] z [A] Atom + atom 3.58320000 3.58320000 3.58320000 B + velocity -6.24267483 -2.44688549 4.72721690 + atom 0.89580000 0.89580000 0.89580000 N + velocity 2.14068370 7.32410581 -3.65858527 + atom 0.40000000 0.40000000 0.40000000 N + velocity 2.67769304 -5.43548972 0.00990700 +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20191030, Time : 182134.613 +------------------------------------------------------------ + Extrapolating wavefunction / Hamiltonian for scf reinitialization. + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 512 to 260 + | Number of k-points : 260 + The eigenvectors in the calculations are COMPLEX. + | K-points in task 0: 260 + | Number of basis functions in the Hamiltonian integrals : 1924 + | Number of basis functions in a single unit cell : 15 + | Number of centers in hartree potential : 2671 + | Number of centers in hartree multipole : 2505 + | Number of centers in electron density summation: 1748 + | Number of centers in basis integrals : 1943 + | Number of centers in integrals : 555 + | Number of centers in hamiltonian : 1751 + | Consuming 2583 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 3375 + | Number of super-cells (after PM_index) [n_cells] : 636 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 636 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 45461 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.023523403561800 AA . + | Species 2: outer_partition_radius set to 6.058726835495003 AA . + | Net number of integration points: 58518 + | of which are non-zero points : 36044 + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 19.0000000000 + | Integrated number of electrons on 3D grid : 19.0059825813 + | Charge integration error : 0.0059825813 + | Normalization factor for density and gradient : 0.9996852264 + Calculating total energy contributions from superposition of free atom densities. + Initialize hartree_potential_storage + Max. number of atoms included in rho_multipole: 3 + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 13.574 s, elapsed 13.574 s + Orthonormalizing eigenvectors + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 136.031 s 136.512 s + | Boundary condition initialization : 0.828 s 0.825 s + | Integration : 13.578 s 13.576 s + | Grid partitioning : 0.938 s 0.939 s + | Preloading free-atom quantities on grid : 112.672 s 112.903 s + | Free-atom superposition energy : 7.953 s 8.187 s + | K.-S. eigenvector reorthonormalization : 0.062 s 0.078 s +------------------------------------------------------------ +Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time + SCF 1 : 0.60E-02 | 0.35E+00 | -0.22E+04 | -0.36E+04 | . | 55.000 s | 55.033 s + SCF 2 : 0.61E-02 | 0.13E+00 | 0.23E+01 | 0.21E+00 | . | 55.078 s | 55.085 s + SCF 3 : 0.60E-02 | 0.34E-01 | 0.41E+00 | 0.10E-01 | . | 54.750 s | 54.736 s + SCF 4 : 0.59E-02 | 0.12E-01 | -0.67E-02 | 0.13E-02 | . | 56.750 s | 56.797 s + SCF 5 : 0.59E-02 | 0.13E-02 | -0.23E-01 | 0.30E-04 | . | 66.188 s | 66.579 s + SCF 6 : 0.59E-02 | 0.22E-03 | -0.18E-01 | 0.91E-05 | . | 55.953 s | 55.961 s + SCF 7 : 0.59E-02 | 0.83E-04 | -0.15E-01 | 0.38E-05 | . | 58.938 s | 59.022 s + SCF 8 : 0.60E-02 | 0.16E-04 | -0.20E-02 | 0.10E-05 | . | 57.047 s | 57.066 s + SCF 9 : 0.60E-02 | 0.22E-05 | 0.19E-04 | 0.17E-06 | . | 61.109 s | 61.133 s + SCF 10 : 0.60E-02 | 0.53E-06 | -0.20E-04 | 0.52E-07 | . | 55.250 s | 55.259 s + SCF 11 : 0.60E-02 | 0.55E-07 | 0.22E-05 | -0.93E-10 | . | 60.000 s | 60.164 s + SCF 12 : 0.60E-02 | 0.42E-08 | 0.35E-07 | -0.65E-10 | . | 65.875 s | 66.199 s + SCF 13 : 0.60E-02 | 0.32E-09 | 0.75E-08 | -0.10E-10 | 0.14E+03 | 166.297 s | 168.377 s + SCF 14 : 0.60E-02 | 0.39E-10 | 0.11E-08 | -0.62E-11 | 0.32E-08 | 373.703 s | 376.035 s + + Total energy components: + | Sum of eigenvalues : -82.17163626 Ha -2236.00398928 eV + | XC energy correction : -17.99841996 Ha -489.76192600 eV + | XC potential correction : 23.70744912 Ha 645.11251360 eV + | Free-atom electrostatic energy: -51.82905002 Ha -1410.34020826 eV + | Hartree energy correction : -3.31762726 Ha -90.27723092 eV + | Entropy correction : -0.00000062 Ha -0.00001676 eV + | --------------------------- + | Total energy : -131.60928437 Ha -3581.27084086 eV + | Total energy, T -> 0 : -131.60928499 Ha -3581.27085762 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -131.60928561 Ha -3581.27087439 eV + + Derived energy quantities: + | Kinetic energy : 140.14238412 Ha 3813.46829897 eV + | Electrostatic energy : -253.75324853 Ha -6904.97721384 eV + | Energy correction for multipole + | error in Hartree potential : -0.01959183 Ha -0.53312079 eV + | Sum of eigenvalues per atom : -745.33466309 eV + | Total energy (T->0) per atom : -1193.75695254 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1193.75695813 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -6.16094033 eV (relative to internal zero) + | Occupation number: 1.18235243 + | K-point: 257 at 0.875000 0.750000 0.375000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -6.14202143 eV (relative to internal zero) + | Occupation number: 0.01448661 + | K-point: 243 at 0.750000 0.875000 0.375000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01891890 eV between HOMO at k-point 257 and LUMO at k-point 243 + | This appears to be an indirect band gap. + | Smallest direct gap : 1.50232867 eV for k_point 151 at 0.750000 0.875000 0.375000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Self-consistency cycle converged. + + Removing unitary transformations (pure translations, rotations) from forces on atoms. + Atomic forces before filtering: + | Net force on center of mass : -0.215766E-02 0.322914E-02 0.199991E-02 eV/A + Atomic forces after filtering: + | Net force on center of mass : -0.856349E-14 -0.856349E-14 0.856349E-14 eV/A + + Energy and forces in a compact form: + | Total energy uncorrected : -0.358127084086411E+04 eV + | Total energy corrected : -0.358127085762465E+04 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.358127087438519E+04 eV + Total atomic forces (unitary forces cleaned) [eV/Ang]: + | 1 -0.490556161419930E+02 -0.479946297477436E+02 -0.472840136398612E+02 + | 2 0.707456227254648E+02 0.725207836017670E+02 0.698534043040063E+02 + | 3 -0.216900065834719E+02 -0.245261538540233E+02 -0.225693906641451E+02 + + Save eigenvectors for extrapolation + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 1378.172 s 1384.156 s + +------------------------------------------------------------ + Molecular dynamics: Attempting to update all nuclear coordinates. + + Removing unitary transformations (pure translations, rotations) from forces on atoms. + Atomic forces before filtering: + | Net force on center of mass : -0.856349E-14 -0.856349E-14 0.856349E-14 eV/A + Atomic forces after filtering: + | Net force on center of mass : 0.000000E+00 -0.856349E-14 0.000000E+00 eV/A +------------------------------------------------------------ + Advancing structure using Born-Oppenheimer Molecular Dynamics: + Complete information for previous time-step: + | Time step number : 1 + | Simulation time : 0.100000000000000E-02 ps + | Electronic free energy : -0.358127087438519E+04 eV + | Temperature (nuclei) : 0.592168958041003E+05 K + | Nuclear kinetic energy : 0.229631536487329E+02 eV + | Total energy (el.+nuc.) : -0.355830772073645E+04 eV +------------------------------------------------------------ + Atomic structure (and velocities) as used in the preceding time step: + x [A] y [A] z [A] Atom + atom 3.50222351 3.50601928 3.51319338 B + velocity -102.86692128 -98.59769486 -91.10648931 + atom 0.92173079 0.92691422 0.91593153 N + velocity 50.29740273 56.09224374 44.19083863 + atom 0.43657050 0.42845732 0.43390272 N + velocity 29.09990612 20.00988447 26.12924076 +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20191030, Time : 184438.782 +------------------------------------------------------------ + | Extrapolation coeffs: 2.00E+00 -1.00E+00 + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 512 to 260 + | Number of k-points : 260 + The eigenvectors in the calculations are COMPLEX. + | Number of basis functions in the Hamiltonian integrals : 1928 + | Number of basis functions in a single unit cell : 15 + | Consuming 2608 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 3375 + | Number of super-cells (after PM_index) [n_cells] : 642 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 642 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 45463 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.023523403561800 AA . + | Species 2: outer_partition_radius set to 6.058726835495003 AA . + | Net number of integration points: 58518 + | of which are non-zero points : 35871 + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 19.0000000000 + | Integrated number of electrons on 3D grid : 19.0065950713 + | Charge integration error : 0.0065950713 + | Normalization factor for density and gradient : 0.9996530114 + Calculating total energy contributions from superposition of free atom densities. + Initialize hartree_potential_storage + Max. number of atoms included in rho_multipole: 3 + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 19.162 s, elapsed 19.162 s + Orthonormalizing eigenvectors + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 170.250 s 171.277 s + | Boundary condition initialization : 0.781 s 0.787 s + | Integration : 18.844 s 19.162 s + | Grid partitioning : 0.938 s 0.935 s + | Preloading free-atom quantities on grid : 141.344 s 141.852 s + | Free-atom superposition energy : 8.266 s 8.459 s + | K.-S. eigenvector reorthonormalization : 0.078 s 0.078 s +------------------------------------------------------------ +Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time + SCF 1 : 0.66E-02 | 0.39E+00 | -0.22E+04 | -0.36E+04 | . | 53.984 s | 54.004 s + SCF 2 : 0.64E-02 | 0.23E+00 | -0.15E+02 | 0.78E+00 | . | 69.656 s | 69.839 s + SCF 3 : 0.63E-02 | 0.52E-01 | -0.39E+01 | 0.32E-01 | . | 67.797 s | 67.874 s + SCF 4 : 0.62E-02 | 0.24E-01 | -0.22E+01 | 0.83E-02 | . | 66.359 s | 66.504 s + SCF 5 : 0.62E-02 | 0.35E-02 | -0.42E+00 | 0.42E-03 | . | 67.000 s | 67.268 s + SCF 6 : 0.63E-02 | 0.13E-02 | -0.15E+00 | 0.14E-03 | . | 62.797 s | 62.966 s + SCF 7 : 0.64E-02 | 0.26E-03 | -0.28E-01 | 0.24E-04 | . | 67.344 s | 67.609 s + SCF 8 : 0.65E-02 | 0.88E-04 | -0.92E-02 | 0.96E-05 | . | 78.078 s | 78.903 s + SCF 9 : 0.66E-02 | 0.20E-04 | -0.17E-02 | 0.21E-05 | . | 72.547 s | 73.160 s + SCF 10 : 0.66E-02 | 0.69E-05 | 0.32E-03 | 0.58E-06 | . | 67.953 s | 68.246 s + SCF 11 : 0.66E-02 | 0.72E-06 | -0.24E-04 | 0.83E-07 | . | 60.297 s | 60.320 s + SCF 12 : 0.66E-02 | 0.14E-06 | 0.27E-05 | 0.10E-07 | . | 65.609 s | 65.670 s + SCF 13 : 0.66E-02 | 0.31E-07 | 0.93E-07 | 0.31E-08 | . | 61.422 s | 61.552 s + SCF 14 : 0.66E-02 | 0.64E-08 | 0.24E-06 | -0.78E-10 | 0.10E+03 | 129.828 s | 129.974 s + SCF 15 : 0.66E-02 | 0.15E-09 | 0.28E-08 | 0.46E-11 | 0.17E-07 | 369.688 s | 370.843 s + + Total energy components: + | Sum of eigenvalues : -80.69656200 Ha -2195.86517632 eV + | XC energy correction : -17.77169132 Ha -483.59232584 eV + | XC potential correction : 23.40741271 Ha 636.94810747 eV + | Free-atom electrostatic energy: -54.81106533 Ha -1491.48497361 eV + | Hartree energy correction : -2.36491485 Ha -64.35260727 eV + | Entropy correction : -0.00000136 Ha -0.00003710 eV + | --------------------------- + | Total energy : -132.23682079 Ha -3598.34697556 eV + | Total energy, T -> 0 : -132.23682215 Ha -3598.34701266 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -132.23682352 Ha -3598.34704977 eV + + Derived energy quantities: + | Kinetic energy : 138.47193607 Ha 3768.01309485 eV + | Electrostatic energy : -252.93706553 Ha -6882.76774457 eV + | Energy correction for multipole + | error in Hartree potential : -0.01072842 Ha -0.29193513 eV + | Sum of eigenvalues per atom : -731.95505877 eV + | Total energy (T->0) per atom : -1199.44900422 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1199.44901659 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.71421575 eV (relative to internal zero) + | Occupation number: 1.45890215 + | K-point: 8 at 0.000000 0.125000 0.250000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.70222821 eV (relative to internal zero) + | Occupation number: 0.27830240 + | K-point: 163 at 0.375000 0.625000 0.375000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01198754 eV between HOMO at k-point 8 and LUMO at k-point 163 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.79186135 eV for k_point 157 at 0.375000 0.625000 0.375000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Self-consistency cycle converged. + + Removing unitary transformations (pure translations, rotations) from forces on atoms. + Atomic forces before filtering: + | Net force on center of mass : -0.665484E-02 0.267376E-02 -0.212347E-02 eV/A + Atomic forces after filtering: + | Net force on center of mass : -0.570900E-14 0.570900E-14 0.000000E+00 eV/A + + Energy and forces in a compact form: + | Total energy uncorrected : -0.359834697555946E+04 eV + | Total energy corrected : -0.359834701266397E+04 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.359834704976848E+04 eV + Total atomic forces (unitary forces cleaned) [eV/Ang]: + | 1 -0.582066275849215E+01 -0.420132031595585E+01 -0.451106437020071E+01 + | 2 0.354821733828494E+02 0.385966436005136E+02 0.348235537738037E+02 + | 3 -0.296615106243572E+02 -0.343953232845578E+02 -0.303124894036030E+02 + + Save eigenvectors for extrapolation + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 1530.844 s 1536.249 s + +------------------------------------------------------------ + Molecular dynamics: Attempting to update all nuclear coordinates. + + Removing unitary transformations (pure translations, rotations) from forces on atoms. + Atomic forces before filtering: + | Net force on center of mass : -0.570900E-14 0.570900E-14 0.000000E+00 eV/A + Atomic forces after filtering: + | Net force on center of mass : -0.570900E-14 0.570900E-14 0.000000E+00 eV/A +------------------------------------------------------------ + Advancing structure using Born-Oppenheimer Molecular Dynamics: + Complete information for previous time-step: + | Time step number : 2 + | Simulation time : 0.200000000000000E-02 ps + | Electronic free energy : -0.359834704976848E+04 eV + | Temperature (nuclei) : 0.106956846018764E+06 K + | Nuclear kinetic energy : 0.414757723376422E+02 eV + | Total energy (el.+nuc.) : -0.355687127743083E+04 eV +------------------------------------------------------------ + Atomic structure (and velocities) as used in the preceding time step: + x [A] y [A] z [A] Atom + atom 3.37746616 3.38600461 3.40098702 B + velocity -127.35474475 -121.88945657 -114.21936709 + atom 0.99639481 1.00798449 0.98418168 N + velocity 86.88498762 94.36394332 80.24427501 + atom 0.45819981 0.44001977 0.45225848 N + velocity 11.41312297 -0.28418756 7.91536128 +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20191030, Time : 191015.040 +------------------------------------------------------------ + | Extrapolation coeffs: 3.00E+00 -3.00E+00 1.00E+00 + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 512 to 260 + | Number of k-points : 260 + The eigenvectors in the calculations are COMPLEX. + | Number of basis functions in the Hamiltonian integrals : 1945 + | Number of basis functions in a single unit cell : 15 + | Consuming 2738 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 3375 + | Number of super-cells (after PM_index) [n_cells] : 674 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 674 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 45364 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.023523403561800 AA . + | Species 2: outer_partition_radius set to 6.058726835495003 AA . + | Net number of integration points: 58518 + | of which are non-zero points : 35483 + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 19.0000000000 + | Integrated number of electrons on 3D grid : 19.0023464119 + | Charge integration error : 0.0023464119 + | Normalization factor for density and gradient : 0.9998765199 + Calculating total energy contributions from superposition of free atom densities. + Initialize hartree_potential_storage + Max. number of atoms included in rho_multipole: 3 + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 14.208 s, elapsed 14.208 s + Orthonormalizing eigenvectors + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 144.125 s 144.268 s + | Boundary condition initialization : 1.078 s 1.088 s + | Integration : 14.203 s 14.208 s + | Grid partitioning : 1.047 s 1.064 s + | Preloading free-atom quantities on grid : 120.859 s 120.987 s + | Free-atom superposition energy : 6.828 s 6.842 s + | K.-S. eigenvector reorthonormalization : 0.094 s 0.075 s +------------------------------------------------------------ +Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time + SCF 1 : 0.23E-02 | 0.24E+00 | -0.22E+04 | -0.36E+04 | . | 55.234 s | 55.271 s + SCF 2 : 0.23E-02 | 0.22E+00 | 0.95E+01 | 0.71E+00 | . | 60.203 s | 60.662 s + SCF 3 : 0.21E-02 | 0.47E-01 | -0.14E+00 | 0.14E-01 | . | 57.891 s | 93.143 s + SCF 4 : 0.20E-02 | 0.19E-01 | -0.88E+00 | 0.24E-02 | . | 63.484 s | 63.554 s + SCF 5 : \ No newline at end of file diff --git a/tests/fhi_aims/out_scf b/tests/fhi_aims/out_scf new file mode 100755 index 000000000..6ac29fd15 --- /dev/null +++ b/tests/fhi_aims/out_scf @@ -0,0 +1,2228 @@ + MPI-parallelism will be employed. +------------------------------------------------------------ + Invoking FHI-aims ... + Version 180126 + Git rev. (modified): c8ea202d add for output band. + Compiled on 2019/06/28 at 11:47:29 on host debian. + + When using FHI-aims, please cite the following reference: + + Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, + Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler, + 'Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals', + Computer Physics Communications 180, 2175-2196 (2009) + + For any questions about FHI-aims, please visit the aimsclub website + with its forums and wiki. Contributions to both the forums and the + wiki are warmly encouraged - they are for you, and everyone is welcome there. + +------------------------------------------------------------ + + + + Date : 20191024, Time : 160830.267 + Time zero on CPU 1 : 0.000000000000000E+00 s. + Internal wall clock time zero : 341165310.267 s. + + FHI-aims created a unique identifier for this run for later identification + aims_uuid : 40D3B4CF-D4D2-4D54-A2A4-22DC3B071DEE + + Using 1 parallel tasks. + Task 0 on host debian reporting. + + Performing system and environment tests: + *** Environment variable OMP_NUM_THREADS is not set + *** For performance reasons you might want to set it to 1 + | Stacksize not measured: no C compiler + | Checking for scalapack... + | Testing pdtran()... + | All pdtran() tests passed. + + Obtaining array dimensions for all initial allocations: + + ----------------------------------------------------------------------- + Parsing control.in (first pass over file, find array dimensions only). + The contents of control.in will be repeated verbatim below + unless switched off by setting 'verbatim_writeout .false.' . + in the first line of control.in . + ----------------------------------------------------------------------- + + # + # Physical model + # + xc pw-lda + spin none + relativistic atomic_zora scalar + charge 0 + # + # SCF convergence + # + occupation_type gaussian 0.01 + mixer pulay + n_max_pulay 10 + charge_mix_param 0.5 + sc_accuracy_rho 1E-6 + sc_accuracy_eev 1E-6 + sc_accuracy_etot 1E-8 + sc_accuracy_forces 1E-6 + sc_iter_limit 800 + # + # Relaxation + # + # relax_geometry bfgs 1.e-5 + # restart_relaxations .true. + # relax_unit_cell fixed_angles + # stress_for_relaxation analytical + # + # For periodic boundary conditions + # + k_grid 8 8 8 + # k_offset 0.5 0.5 0.5 + + #phonon supercell 1 1 1 + #phonon displacement 0.01 + #phonon frequency_units cm^-1 + #phonon hessian phono-perl TDI + + + ################################################################################ + # + # FHI-aims code project + # Volker Blum, Fritz Haber Institute Berlin, 2009 + # + # Suggested "tight" defaults for B atom (to be pasted into control.in file) + # + ################################################################################ + species B + # global species definitions + nucleus 5 + mass 10.811 + # + l_hartree 6 + # + cut_pot 4.0 2.0 1.0 + basis_dep_cutoff 1e-4 + # + radial_base 32 7.0 + radial_multiplier 2 + angular_grids specified + division 0.3742 110 + division 0.5197 194 + division 0.5753 302 + division 0.7664 434 + # division 0.8392 770 + # division 1.6522 974 + # outer_grid 974 + outer_grid 434 + ################################################################################ + # + # Definition of "minimal" basis + # + ################################################################################ + # valence basis states + valence 2 s 2. + valence 2 p 1. + # ion occupancy + ion_occ 2 s 1. + ################################################################################ + # + # Suggested additional basis functions. For production calculations, + # uncomment them one after another (the most important basis functions are + # listed first). + # + # Constructed for dimers: 1.25 A, 1.625 A, 2.5 A, 3.5 A + # + ################################################################################ + # "First tier" - improvements: -710.52 meV to -92.39 meV + # hydro 2 p 1.4 + # hydro 3 d 4.8 + # hydro 2 s 4 + # "Second tier" - improvements: -33.88 meV to -2.20 meV + # hydro 4 f 7.8 + # hydro 3 p 4.2 + # hydro 3 s 3.3 + # hydro 5 g 11.2 + # hydro 3 d 5.4 + # "Third tier" - improvements: -1.28 meV to -0.36 meV + # hydro 2 p 4.7 + # hydro 2 s 8.4 + # hydro 4 d 5.8 + # "Fourth tier" - improvements: -0.25 meV to -0.12 meV + # hydro 3 p 2.2 + # hydro 3 s 3 + # hydro 4 f 9.8 + # hydro 5 g 12.8 + # hydro 4 d 10 + # Further functions + # hydro 4 f 14 + # hydro 3 p 12.4 + ################################################################################ + # + # FHI-aims code project + # Volker Blum, Fritz Haber Institute Berlin, 2009 + # + # Suggested "tight" defaults for N atom (to be pasted into control.in file) + # + ################################################################################ + species N + # global species definitions + nucleus 7 + mass 14.0067 + # + l_hartree 6 + # + cut_pot 4.0 2.0 1.0 + basis_dep_cutoff 1e-4 + # + radial_base 35 7.0 + radial_multiplier 2 + angular_grids specified + division 0.1841 50 + division 0.3514 110 + division 0.5126 194 + division 0.6292 302 + division 0.6939 434 + # division 0.7396 590 + # division 0.7632 770 + # division 0.8122 974 + # division 1.1604 1202 + # outer_grid 974 + outer_grid 434 + ################################################################################ + # + # Definition of "minimal" basis + # + ################################################################################ + # valence basis states + valence 2 s 2. + valence 2 p 3. + # ion occupancy + ion_occ 2 s 1. + ion_occ 2 p 2. + ################################################################################ + # + # Suggested additional basis functions. For production calculations, + # uncomment them one after another (the most important basis functions are + # listed first). + # + # Constructed for dimers: 1.0 A, 1.1 A, 1.5 A, 2.0 A, 3.0 A + # + ################################################################################ + # "First tier" - improvements: -1193.42 meV to -220.60 meV + # hydro 2 p 1.8 + # hydro 3 d 6.8 + # hydro 3 s 5.8 + # "Second tier" - improvements: -80.21 meV to -6.86 meV + # hydro 4 f 10.8 + # hydro 3 p 5.8 + # hydro 1 s 0.8 + # hydro 5 g 16 + # hydro 3 d 4.9 + # "Third tier" - improvements: -4.29 meV to -0.53 meV + # hydro 3 s 16 + # ionic 2 p auto + # hydro 3 d 6.6 + # hydro 4 f 11.6 + # "Fourth tier" - improvements: -0.75 meV to -0.25 meV + # hydro 2 p 4.5 + # hydro 2 s 2.4 + # hydro 5 g 14.4 + # hydro 4 d 14.4 + # hydro 4 f 16.8 + # Further basis functions - -0.21 meV and below + # hydro 3 p 14.8 + # hydro 3 s 4.4 + # hydro 3 d 19.6 + # hydro 5 g 12.8 + + ----------------------------------------------------------------------- + Completed first pass over input file control.in . + ----------------------------------------------------------------------- + + + ----------------------------------------------------------------------- + Parsing geometry.in (first pass over file, find array dimensions only). + The contents of geometry.in will be repeated verbatim below + unless switched off by setting 'verbatim_writeout .false.' . + in the first line of geometry.in . + ----------------------------------------------------------------------- + + lattice_vector 0.0 1.79160 1.79160 + lattice_vector 1.79160 0.0 1.79160 + lattice_vector 1.79160 1.79160 0.0 + atom 0.0 0.0 0.0 B + atom 0.89580 0.89580 0.89580 N + + + ----------------------------------------------------------------------- + Completed first pass over input file geometry.in . + ----------------------------------------------------------------------- + + + Basic array size parameters: + | Number of species : 2 + | Number of atoms : 2 + | Number of lattice vectors : 3 + | Max. basis fn. angular momentum : 1 + | Max. atomic/ionic basis occupied n: 2 + | Max. number of basis fn. types : 1 + | Max. radial fns per species/type : 3 + | Max. logarithmic grid size : 1290 + | Max. radial integration grid size : 71 + | Max. angular integration grid size: 434 + | Max. angular grid division number : 8 + | Radial grid for Hartree potential : 1290 + | Number of spin channels : 1 + +------------------------------------------------------------ + Reading file control.in. +------------------------------------------------------------ + XC: Using Perdew-Wang parametrisation of Ceperley-Alder LDA. + Spin treatment: No spin polarisation. + Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA. + Charge = 0.000000E+00: Neutral system requested explicitly. + Occupation type: Gaussian broadening, width = 0.100000E-01 eV. + Using pulay charge density mixing. + Pulay mixing - number of memorized iterations: 10 + Charge density mixing - mixing parameter: 0.5000 + Convergence accuracy of self-consistent charge density: 0.1000E-05 + Convergence accuracy of sum of eigenvalues: 0.1000E-05 + Convergence accuracy of total energy: 0.1000E-07 + Convergence accuracy of forces: 0.1000E-05 + Maximum number of s.-c. iterations : 800 + Found k-point grid: 8 8 8 + + Reading configuration options for species B . + | Found nuclear charge : 5.0000 + | Found atomic mass : 10.8110000000000 amu + | Found l_max for Hartree potential : 6 + | Found cutoff potl. onset [A], width [A], scale factor : 4.00000 2.00000 1.00000 + | Threshold for basis-dependent cutoff potential is 0.100000E-03 + | Found data for basic radial integration grid : 32 points, outermost radius = 7.000 A + | Found multiplier for basic radial grid : 2 + | Found angular grid specification: user-specified. + | Specified grid contains 5 separate shells. + | Check grid settings after all constraints further below. + | Found free-atom valence shell : 2 s 2.000 + | Found free-atom valence shell : 2 p 1.000 + | No ionic wave fns used. Skipping ion_occ. + Species B : Missing cutoff potential type. + Defaulting to exp(1/x)/(1-x)^2 type cutoff potential. + Species B : No 'logarithmic' tag. Using default grid for free atom: + | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01 + Species B : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified. + Using default value basis_acc = 0.1000000E-03. + Species B : Using default innermost maximum threshold i_radial= 2 for radial functions. + Species B : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA. + Species B : Basic radial grid will be enhanced according to radial_multiplier = 2, to contain 65 grid points. + + Reading configuration options for species N . + | Found nuclear charge : 7.0000 + | Found atomic mass : 14.0067000000000 amu + | Found l_max for Hartree potential : 6 + | Found cutoff potl. onset [A], width [A], scale factor : 4.00000 2.00000 1.00000 + | Threshold for basis-dependent cutoff potential is 0.100000E-03 + | Found data for basic radial integration grid : 35 points, outermost radius = 7.000 A + | Found multiplier for basic radial grid : 2 + | Found angular grid specification: user-specified. + | Specified grid contains 6 separate shells. + | Check grid settings after all constraints further below. + | Found free-atom valence shell : 2 s 2.000 + | Found free-atom valence shell : 2 p 3.000 + | No ionic wave fns used. Skipping ion_occ. + | No ionic wave fns used. Skipping ion_occ. + Species N : Missing cutoff potential type. + Defaulting to exp(1/x)/(1-x)^2 type cutoff potential. + Species N : No 'logarithmic' tag. Using default grid for free atom: + | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01 + Species N : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified. + Using default value basis_acc = 0.1000000E-03. + Species N : Using default innermost maximum threshold i_radial= 2 for radial functions. + Species N : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA. + Species N : Basic radial grid will be enhanced according to radial_multiplier = 2, to contain 71 grid points. + + Finished reading input file 'control.in'. Consistency checks are next. + + MPI_IN_PLACE appears to work with this MPI implementation. + | Keeping use_mpi_in_place .true. (see manual). + Target number of points in a grid batch is not set. Defaulting to 100 + Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning. + Batch size limit is not set. Defaulting to 200 + By default, will store active basis functions for each batch. + If in need of memory, prune_basis_once .false. can be used to disable this option. + communication_type for Hartree potential was not specified. + Defaulting to calc_hartree . + Pulay mixer: Number of initial linear mixing iterations not set. + Defaulting to 0 iterations. + Work space size for distributed Hartree potential not set. + Defaulting to 0.200000E+03 MB. + Algorithm-dependent basis array size parameters: + | n_max_pulay : 10 + Presetting 40 iterations before the initial mixing cycle + is restarted anyway using the sc_init_iter criterion / keyword. + Presetting a factor 1.000 between actual scf density residual + and density convergence criterion sc_accuracy_rho below which sc_init_iter + takes no effect. + Geometry relaxation not requested: no relaxation will be performed. + Handling of forces: Unphysical translation and rotation will be removed from forces. + No accuracy limit for integral partition fn. given. Defaulting to 0.1000E-14. + No threshold value for u(r) in integrations given. Defaulting to 0.1000E-05. + No accuracy for occupation numbers given. Defaulting to 0.1000E-12. + No threshold value for occupation numbers given. Defaulting to 0.0000E+00. + No accuracy for fermi level given. Defaulting to 0.1000E-19. + Maximum # of iterations to find E_F not set. Defaulting to 200. + Preferred method for the eigenvalue solver ('KS_method') not specified in 'control.in'. + Defaulting to serial version, 'lapack_fast'. + Will not use alltoall communication since running on < 1024 CPUs. + Threshold for basis singularities not set. + Default threshold for basis singularities: 0.1000E-04 + partition_type (choice of integration weights) for integrals was not specified. + | Using a version of the partition function of Stratmann and coworkers ('stratmann_smoother'). + | At each grid point, the set of atoms used to build the partition table is smoothly restricted to + | only those atoms whose free-atom density would be non-zero at that grid point. + Partitioning for Hartree potential was not defined. Using partition_type for integrals. + | Adjusted default value of keyword multip_moments_threshold to: 0.10000000E-11 + | This value may affect high angular momentum components of the Hartree potential in periodic systems. + Angular momentum expansion for Kerker preconditioner not set explicitly. + | Using default value of 0 + No explicit requirement for turning off preconditioner. + | By default, it will be turned off when the charge convergence reaches + | sc_accuracy_rho = 0.100000E-05 + | sc_accuracy_eev = 0.100000E-05 + | sc_accuracy_etot = 0.100000E-07 + No special mixing parameter while Kerker preconditioner is on. + Using default: charge_mix_param = 0.5000. + No q(lm)/r^(l+1) cutoff set for long-range Hartree potential. + | Using default value of 0.100000E-09 . + | Verify using the multipole_threshold keyword. + Defaulting to new monopole extrapolation. + Density update method: automatic selection selected. + Using density matrix based charge density update. + Using density matrix based charge density update. + Using packed matrix style: index . + Defaulting to use time-reversal symmetry for k-point grid. +------------------------------------------------------------ + + +------------------------------------------------------------ + Reading geometry description geometry.in. +------------------------------------------------------------ + Input structure read successfully. + The structure contains 2 atoms, and a total of 12.000 electrons. + + Input geometry: + | Unit cell: + | 0.00000000 1.79160000 1.79160000 + | 1.79160000 0.00000000 1.79160000 + | 1.79160000 1.79160000 0.00000000 + | Atomic structure: + | Atom x [A] y [A] z [A] + | 1: Species B 0.00000000 0.00000000 0.00000000 + | 2: Species N 0.89580000 0.89580000 0.89580000 + + Lattice parameters for 3D lattice (in Angstroms) : 2.533705 2.533705 2.533705 + Angle(s) between unit vectors (in degrees) : 60.000000 60.000000 60.000000 + + | + + | The smallest distance between any two atoms is 1.55157111 AA. + | + | The first atom of this pair is atom number 1 . + | The second atom of this pair is atom number 2 . + | Wigner-Seitz cell of the first atom image 0 1 0 . + | (The Wigner-Seitz cell of the second atom is 0 0 0 by definition.) + + Quantities derived from the lattice vectors: + | Reciprocal lattice vector 1: -1.753512 1.753512 1.753512 + | Reciprocal lattice vector 2: 1.753512 -1.753512 1.753512 + | Reciprocal lattice vector 3: 1.753512 1.753512 -1.753512 + | Unit cell volume : 0.115015E+02 A^3 + + Range separation radius for Ewald summation (hartree_convergence_parameter): 2.50000000 bohr. + + Fractional coordinates: + L1 L2 L3 + atom_frac 0.00000000 0.00000000 0.00000000 B + atom_frac 0.25000000 0.25000000 0.25000000 N + + Number of empty states per atom not set in control.in - providing a guess from actual geometry. + | Total number of empty states used during s.c.f. cycle: 6 + If you use a very high smearing, use empty_states (per atom!) in control.in to increase this value. + + Structure-dependent array size parameters: + | Maximum number of distinct radial functions : 6 + | Maximum number of basis functions : 10 + | Number of Kohn-Sham states (occupied + empty): 12 +------------------------------------------------------------ + +------------------------------------------------------------ + Preparing all fixed parts of the calculation. +------------------------------------------------------------ + Determining machine precision: + 2.225073858507201E-308 + Setting up grids for atomic and cluster calculations. + + Creating wave function, potential, and density for free atoms. + + Species: B + + List of occupied orbitals and eigenvalues: + n l occ energy [Ha] energy [eV] + 1 0 2.0000 -6.565394 -178.6535 + 2 0 2.0000 -0.343489 -9.3468 + 2 1 1.0000 -0.134946 -3.6721 + + + Species: N + + List of occupied orbitals and eigenvalues: + n l occ energy [Ha] energy [eV] + 1 0 2.0000 -14.026879 -381.6908 + 2 0 2.0000 -0.676812 -18.4170 + 2 1 3.0000 -0.265874 -7.2348 + + Creating fixed part of basis set: Ionic, confined, hydrogenic. + + Adding cutoff potential to free-atom effective potential. + Creating atomic-like basis functions for current effective potential. + + Species B : + + List of atomic basis orbitals and eigenvalues: + n l energy [Ha] energy [eV] outer radius [A] + 1 0 -6.565394 -178.6535 2.378746 + 2 0 -0.343489 -9.3468 5.330380 + 2 1 -0.134946 -3.6721 5.395944 + + + Species N : + + List of atomic basis orbitals and eigenvalues: + n l energy [Ha] energy [eV] outer radius [A] + 1 0 -14.026879 -381.6908 1.637919 + 2 0 -0.676812 -18.4170 5.168461 + 2 1 -0.265874 -7.2348 5.361532 + + Assembling full basis from fixed parts. + | Species B : atomic orbital 1 s accepted. + | Species B : atomic orbital 2 s accepted. + | Species B : atomic orbital 2 p accepted. + | Species N : atomic orbital 1 s accepted. + | Species N : atomic orbital 2 s accepted. + | Species N : atomic orbital 2 p accepted. + Reducing total number of Kohn-Sham states to 10. + + Basis size parameters after reduction: + | Total number of radial functions: 6 + | Total number of basis functions : 10 + + Per-task memory consumption for arrays in subroutine allocate_ext: + | 1.982088MB. + Testing on-site integration grid accuracy. + | Species Function (log., in eV) (rad., in eV) + 1 1 -178.6534677853 -178.6534669489 + 1 2 -9.3469543869 -9.3469349339 + 1 3 -3.6740717178 -3.6737809021 + 2 4 -381.6907988396 -381.6907961121 + 2 5 -18.4170028101 -18.4170027784 + 2 6 -7.2348965848 -7.2348939532 + + Preparing densities etc. for the partition functions (integrals / Hartree potential). + + Preparations completed. + max(cpu_time) : 0.076 s. + Wall clock time (cpu1) : 0.079 s. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency loop: Initialization. + + Date : 20191024, Time : 160830.352 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 512 to 260 + | Number of k-points : 260 + The eigenvectors in the calculations are COMPLEX. + | K-points in task 0: 260 + | Number of basis functions in the Hamiltonian integrals : 1278 + | Number of basis functions in a single unit cell : 10 + | Number of centers in hartree potential : 1762 + | Number of centers in hartree multipole : 1648 + | Number of centers in electron density summation: 1166 + | Number of centers in basis integrals : 1268 + | Number of centers in integrals : 369 + | Number of centers in hamiltonian : 1166 + | Consuming 2583 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 3375 + | Number of super-cells (after PM_index) [n_cells] : 636 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 636 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 21415 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 512 + | Maximal batch size: 78 + | Minimal batch size: 73 + | Average batch size: 75.906 + | Standard deviation of batch sizes: 1.445 + + Integration load balanced across 1 MPI tasks. + Work distribution over tasks is as follows: + Task 0 has 38864 integration points. + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free + | (-- VB: in principle, multipole_radius_free should be larger, hence this output) + | Species 1: Confinement radius = 6.000000000000000 AA, multipole_radius_free = 6.023523403561800 AA. + | Species 1: outer_partition_radius set to 6.023523403561800 AA . + | Species 2: Confinement radius = 6.000000000000000 AA, multipole_radius_free = 6.058726835495003 AA. + | Species 2: outer_partition_radius set to 6.058726835495003 AA . + | Original list of interatomic distances with 1268 x 1268 entries is created. + | Net number of integration points: 38864 + | of which are non-zero points : 25868 + | Numerical average free-atom electrostatic potential : -21.54175104 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 12.0000000000 + | Integrated number of electrons on 3D grid : 12.0037942959 + | Charge integration error : 0.0037942959 + | Normalization factor for density and gradient : 0.9996839086 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 607 in task 0 + Allocating 0.416 MB for KS_eigenvector_complex + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.545 s, elapsed 1.545 s + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 1.283 s, elapsed 1.283 s + Decreasing sparse matrix size: + Tolerance: 9.999999824516700E-014 + Hamiltonian matrix + | Array has 18316 nonzero elements out of 21415 elements + | Sparsity factor is 0.145 + Overlap matrix + | Array has 17122 nonzero elements out of 21415 elements + | Sparsity factor is 0.200 + New size of hamiltonian matrix: 18335 + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Overlap matrix is nonsingular + | Lowest eigenvalue of overlap : 0.23E+00 + | Highest eigenvalue of overlap : 0.53E+01 + Finished singularity check of overlap matrix + | Time : 0.000 s + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.02857410eV + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -14.178090 -385.80546 + 2 2.00000 -6.645491 -180.83302 + 3 2.00000 -1.145490 -31.17036 + 4 2.00000 -0.431637 -11.74545 + 5 2.00000 -0.431637 -11.74545 + 6 2.00000 -0.431637 -11.74545 + 7 0.00000 -0.032410 -0.88191 + 8 0.00000 -0.032410 -0.88191 + 9 0.00000 -0.032410 -0.88191 + 10 0.00000 0.016985 0.46220 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -11.74545259 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -3.30170816 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 202 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 8.44374443 eV between HOMO at k-point 1 and LUMO at k-point 202 + | This appears to be an indirect band gap. + | Smallest direct gap : 10.86354082 eV for k_point 1 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + Calculating total energy contributions from superposition of free atom densities. + + Total energy components: + | Sum of eigenvalues : -47.26996908 Ha -1286.28130399 eV + | XC energy correction : -10.34049139 Ha -281.37908715 eV + | XC potential correction : 13.61536452 Ha 370.49291918 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.11864746 Ha -2152.92793706 eV + | Total energy, T -> 0 : -79.11864746 Ha -2152.92793706 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.11864746 Ha -2152.92793706 eV + + Derived energy quantities: + | Kinetic energy : 78.84489422 Ha 2145.47873261 eV + | Electrostatic energy : -147.62305029 Ha -4017.02758252 eV + | Energy correction for multipole + | error in Hartree potential : 0.00000000 Ha 0.00000000 eV + | Sum of eigenvalues per atom : -643.14065200 eV + | Total energy (T->0) per atom : -1076.46396853 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.46396853 eV + Initialize hartree_potential_storage + Max. number of atoms included in rho_multipole: 2 + + End scf initialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. initialization : 15.472 s 15.468 s + | Boundary condition initialization : 0.180 s 0.177 s + | Integration : 2.828 s 2.828 s + | Solution of K.-S. eqns. : 0.032 s 0.035 s + | Grid partitioning : 0.128 s 0.128 s + | Preloading free-atom quantities on grid : 0.008 s 0.006 s + | Free-atom superposition energy : 0.736 s 0.738 s + | Total energy evaluation : 0.000 s 0.000 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.783 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20191024, Time : 160845.820 +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Time summed over all CPUs for getting density from density matrix: real work 1.433 s, elapsed 1.433 s + Integration grid: deviation in total charge ( - N_e) = 5.684342E-14 + Pulay mixing of updated and previous charge densities. + + Evaluating partitioned Hartree potential by multipole expansion. + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.391002E-02 + Summing up the Hartree potential. + | Estimated reciprocal-space cutoff momentum G_max: 4.05011788 bohr^-1 . + | Reciprocal lattice points for long-range Hartree potential: 88 + Time summed over all CPUs for potential: real work 3.250 s, elapsed 3.250 s + | RMS charge density error from multipole expansion : 0.496283E-02 + | Average real-space part of the electrostatic potential : 0.40676414 eV + + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.577 s, elapsed 1.577 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.27721589eV + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -14.052875 -382.39819 + 2 2.00000 -6.688398 -182.00057 + 3 2.00000 -1.120445 -30.48887 + 4 2.00000 -0.378781 -10.30717 + 5 2.00000 -0.378781 -10.30717 + 6 2.00000 -0.378781 -10.30717 + 7 0.00000 -0.033993 -0.92499 + 8 0.00000 -0.033993 -0.92499 + 9 0.00000 -0.033993 -0.92499 + 10 0.00000 0.049779 1.35456 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -10.30716647 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -3.00116190 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 202 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.30600457 eV between HOMO at k-point 1 and LUMO at k-point 202 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.38217994 eV for k_point 1 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Total energy components: + | Sum of eigenvalues : -46.84927173 Ha -1274.83354661 eV + | XC energy correction : -10.39115304 Ha -282.75766090 eV + | XC potential correction : 13.68217187 Ha 372.31083965 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : -0.41023790 Ha -11.16314120 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.09204231 Ha -2152.20397416 eV + | Total energy, T -> 0 : -79.09204231 Ha -2152.20397416 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.09204231 Ha -2152.20397416 eV + + Derived energy quantities: + | Kinetic energy : 78.89824002 Ha 2146.93034562 eV + | Electrostatic energy : -147.59912929 Ha -4016.37665888 eV + | Energy correction for multipole + | error in Hartree potential : -0.00356153 Ha -0.09691414 eV + | Sum of eigenvalues per atom : -637.41677331 eV + | Total energy (T->0) per atom : -1076.10198708 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.10198708 eV + + Self-consistency convergence accuracy: + | Change of charge density : 0.2142E+00 + | Change of sum of eigenvalues : 0.1145E+02 eV + | Change of total energy : 0.7240E+00 eV + + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 6.676 s 6.676 s + | Charge density update : 1.444 s 1.445 s + | Density mixing & preconditioning : 0.364 s 0.365 s + | Hartree multipole update : 0.004 s 0.002 s + | Hartree multipole summation : 3.252 s 3.255 s + | Integration : 1.580 s 1.578 s + | Solution of K.-S. eqns. : 0.032 s 0.031 s + | Total energy evaluation : 0.000 s 0.000 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.783 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20191024, Time : 160852.497 +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Time summed over all CPUs for getting density from density matrix: real work 1.432 s, elapsed 1.432 s + Integration grid: deviation in total charge ( - N_e) = 6.039613E-14 + Pulay mixing of updated and previous charge densities. + + Evaluating partitioned Hartree potential by multipole expansion. + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.404609E-02 + Summing up the Hartree potential. + Time summed over all CPUs for potential: real work 3.254 s, elapsed 3.254 s + | RMS charge density error from multipole expansion : 0.783201E-02 + | Average real-space part of the electrostatic potential : 0.59220610 eV + + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.578 s, elapsed 1.578 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.03695114eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -10.00924889 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.87820179 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 182 at 0.500000 0.000000 0.500000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.13104710 eV between HOMO at k-point 1 and LUMO at k-point 182 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.22839988 eV for k_point 1 at 0.500000 0.000000 0.500000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Checking to see if s.c.f. parameters should be adjusted. + + Total energy components: + | Sum of eigenvalues : -46.75940679 Ha -1272.38819703 eV + | XC energy correction : -10.39785029 Ha -282.93990225 eV + | XC potential correction : 13.69089902 Ha 372.54831728 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : -0.50069524 Ha -13.62461080 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.09060481 Ha -2152.16485790 eV + | Total energy, T -> 0 : -79.09060481 Ha -2152.16485790 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.09060481 Ha -2152.16485790 eV + + Derived energy quantities: + | Kinetic energy : 78.73595897 Ha 2142.51445348 eV + | Electrostatic energy : -147.42871349 Ha -4011.73940912 eV + | Energy correction for multipole + | error in Hartree potential : -0.00566349 Ha -0.15411136 eV + | Sum of eigenvalues per atom : -636.19409851 eV + | Total energy (T->0) per atom : -1076.08242895 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.08242895 eV + + Self-consistency convergence accuracy: + | Change of charge density : 0.6725E-01 + | Change of sum of eigenvalues : 0.2445E+01 eV + | Change of total energy : 0.3912E-01 eV + + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 6.664 s 6.666 s + | Charge density update : 1.440 s 1.442 s + | Density mixing & preconditioning : 0.356 s 0.354 s + | Hartree multipole update : 0.000 s 0.002 s + | Hartree multipole summation : 3.260 s 3.259 s + | Integration : 1.580 s 1.578 s + | Solution of K.-S. eqns. : 0.028 s 0.030 s + | Total energy evaluation : 0.000 s 0.000 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.784 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20191024, Time : 160859.163 +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Time summed over all CPUs for getting density from density matrix: real work 1.522 s, elapsed 1.522 s + Integration grid: deviation in total charge ( - N_e) = 8.881784E-15 + Pulay mixing of updated and previous charge densities. + + Evaluating partitioned Hartree potential by multipole expansion. + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.417953E-02 + Summing up the Hartree potential. + Time summed over all CPUs for potential: real work 3.253 s, elapsed 3.253 s + | RMS charge density error from multipole expansion : 0.102014E-01 + | Average real-space part of the electrostatic potential : 0.73329625 eV + + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.644 s, elapsed 1.644 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.89049851eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -9.89108810 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.79260939 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 182 at 0.500000 0.000000 0.500000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.09847871 eV between HOMO at k-point 1 and LUMO at k-point 182 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.26716864 eV for k_point 1 at 0.500000 0.000000 0.500000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Total energy components: + | Sum of eigenvalues : -46.71953228 Ha -1271.30315650 eV + | XC energy correction : -10.39903318 Ha -282.97209032 eV + | XC potential correction : 13.69235488 Ha 372.58793330 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : -0.54054535 Ha -14.70898732 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.09030744 Ha -2152.15676592 eV + | Total energy, T -> 0 : -79.09030744 Ha -2152.15676592 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.09030744 Ha -2152.15676592 eV + + Derived energy quantities: + | Kinetic energy : 78.57224725 Ha 2138.05963106 eV + | Electrostatic energy : -147.26352151 Ha -4007.24430666 eV + | Energy correction for multipole + | error in Hartree potential : -0.00731531 Ha -0.19905958 eV + | Sum of eigenvalues per atom : -635.65157825 eV + | Total energy (T->0) per atom : -1076.07838296 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.07838296 eV + + Self-consistency convergence accuracy: + | Change of charge density : 0.3054E-01 + | Change of sum of eigenvalues : 0.1085E+01 eV + | Change of total energy : 0.8092E-02 eV + + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 6.804 s 6.804 s + | Charge density update : 1.536 s 1.533 s + | Density mixing & preconditioning : 0.336 s 0.336 s + | Hartree multipole update : 0.000 s 0.003 s + | Hartree multipole summation : 3.256 s 3.257 s + | Integration : 1.644 s 1.644 s + | Solution of K.-S. eqns. : 0.028 s 0.031 s + | Total energy evaluation : 0.000 s 0.000 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.784 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20191024, Time : 160905.967 +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Time summed over all CPUs for getting density from density matrix: real work 1.516 s, elapsed 1.516 s + Integration grid: deviation in total charge ( - N_e) = 5.684342E-14 + Pulay mixing of updated and previous charge densities. + + Evaluating partitioned Hartree potential by multipole expansion. + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.409590E-02 + Summing up the Hartree potential. + Time summed over all CPUs for potential: real work 3.251 s, elapsed 3.251 s + | RMS charge density error from multipole expansion : 0.103594E-01 + | Average real-space part of the electrostatic potential : 0.74820561 eV + + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.644 s, elapsed 1.644 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.87372505eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -9.87302275 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.78401082 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 182 at 0.500000 0.000000 0.500000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.08901194 eV between HOMO at k-point 1 and LUMO at k-point 182 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.25900554 eV for k_point 1 at 0.500000 0.000000 0.500000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Total energy components: + | Sum of eigenvalues : -46.71123901 Ha -1271.07748515 eV + | XC energy correction : -10.40054349 Ha -283.01318796 eV + | XC potential correction : 13.69434943 Ha 372.64220784 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : -0.54932601 Ha -14.94792135 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.09031059 Ha -2152.15685171 eV + | Total energy, T -> 0 : -79.09031059 Ha -2152.15685171 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.09031059 Ha -2152.15685171 eV + + Derived energy quantities: + | Kinetic energy : 78.58388938 Ha 2138.37642955 eV + | Electrostatic energy : -147.27365648 Ha -4007.52009330 eV + | Energy correction for multipole + | error in Hartree potential : -0.00732743 Ha -0.19938939 eV + | Sum of eigenvalues per atom : -635.53874257 eV + | Total energy (T->0) per atom : -1076.07842585 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.07842585 eV + + Self-consistency convergence accuracy: + | Change of charge density : 0.1672E-02 + | Change of sum of eigenvalues : 0.2257E+00 eV + | Change of total energy : -0.8579E-04 eV + + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 6.788 s 6.787 s + | Charge density update : 1.528 s 1.528 s + | Density mixing & preconditioning : 0.324 s 0.325 s + | Hartree multipole update : 0.004 s 0.002 s + | Hartree multipole summation : 3.256 s 3.257 s + | Integration : 1.644 s 1.644 s + | Solution of K.-S. eqns. : 0.032 s 0.030 s + | Total energy evaluation : 0.000 s 0.001 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.784 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20191024, Time : 160912.754 +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Time summed over all CPUs for getting density from density matrix: real work 1.517 s, elapsed 1.517 s + Integration grid: deviation in total charge ( - N_e) = 5.329071E-14 + Pulay mixing of updated and previous charge densities. + + Evaluating partitioned Hartree potential by multipole expansion. + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.399482E-02 + Summing up the Hartree potential. + Time summed over all CPUs for potential: real work 3.261 s, elapsed 3.261 s + | RMS charge density error from multipole expansion : 0.103682E-01 + | Average real-space part of the electrostatic potential : 0.74932495 eV + + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.645 s, elapsed 1.645 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.87401026eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -9.87565240 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.78399977 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 202 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.09165264 eV between HOMO at k-point 1 and LUMO at k-point 202 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.26359733 eV for k_point 1 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Total energy components: + | Sum of eigenvalues : -46.71165595 Ha -1271.08883068 eV + | XC energy correction : -10.40054103 Ha -283.01312092 eV + | XC potential correction : 13.69434534 Ha 372.64209665 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : -0.54890763 Ha -14.93653665 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.09031077 Ha -2152.15685670 eV + | Total energy, T -> 0 : -79.09031077 Ha -2152.15685670 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.09031077 Ha -2152.15685670 eV + + Derived energy quantities: + | Kinetic energy : 78.58379585 Ha 2138.37388434 eV + | Electrostatic energy : -147.27356560 Ha -4007.51762013 eV + | Energy correction for multipole + | error in Hartree potential : -0.00732747 Ha -0.19939057 eV + | Sum of eigenvalues per atom : -635.54441534 eV + | Total energy (T->0) per atom : -1076.07842835 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.07842835 eV + + Self-consistency convergence accuracy: + | Change of charge density : 0.6530E-03 + | Change of sum of eigenvalues : -0.1135E-01 eV + | Change of total energy : -0.4989E-05 eV + + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 6.796 s 6.797 s + | Charge density update : 1.528 s 1.528 s + | Density mixing & preconditioning : 0.324 s 0.325 s + | Hartree multipole update : 0.004 s 0.002 s + | Hartree multipole summation : 3.264 s 3.266 s + | Integration : 1.644 s 1.645 s + | Solution of K.-S. eqns. : 0.032 s 0.030 s + | Total energy evaluation : 0.000 s 0.001 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.784 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20191024, Time : 160919.551 +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Time summed over all CPUs for getting density from density matrix: real work 1.517 s, elapsed 1.517 s + Integration grid: deviation in total charge ( - N_e) = 9.947598E-14 + Pulay mixing of updated and previous charge densities. + + Evaluating partitioned Hartree potential by multipole expansion. + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.381153E-02 + Summing up the Hartree potential. + Time summed over all CPUs for potential: real work 3.248 s, elapsed 3.248 s + | RMS charge density error from multipole expansion : 0.103654E-01 + | Average real-space part of the electrostatic potential : 0.75034843 eV + + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.641 s, elapsed 1.641 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.87377110eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -9.87602502 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.78395583 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 202 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.09206918 eV between HOMO at k-point 1 and LUMO at k-point 202 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.26451362 eV for k_point 1 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Total energy components: + | Sum of eigenvalues : -46.71155136 Ha -1271.08598458 eV + | XC energy correction : -10.40065585 Ha -283.01624535 eV + | XC potential correction : 13.69449605 Ha 372.64619743 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : -0.54904816 Ha -14.94036059 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.09031083 Ha -2152.15685818 eV + | Total energy, T -> 0 : -79.09031083 Ha -2152.15685818 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.09031083 Ha -2152.15685818 eV + + Derived energy quantities: + | Kinetic energy : 78.58435834 Ha 2138.38919038 eV + | Electrostatic energy : -147.27401332 Ha -4007.52980321 eV + | Energy correction for multipole + | error in Hartree potential : -0.00732704 Ha -0.19937879 eV + | Sum of eigenvalues per atom : -635.54299229 eV + | Total energy (T->0) per atom : -1076.07842909 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.07842909 eV + + Self-consistency convergence accuracy: + | Change of charge density : 0.1124E-03 + | Change of sum of eigenvalues : 0.2846E-02 eV + | Change of total energy : -0.1482E-05 eV + + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 6.776 s 6.776 s + | Charge density update : 1.528 s 1.528 s + | Density mixing & preconditioning : 0.320 s 0.321 s + | Hartree multipole update : 0.004 s 0.002 s + | Hartree multipole summation : 3.252 s 3.253 s + | Integration : 1.640 s 1.641 s + | Solution of K.-S. eqns. : 0.032 s 0.030 s + | Total energy evaluation : 0.000 s 0.001 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.784 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20191024, Time : 160926.327 +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Time summed over all CPUs for getting density from density matrix: real work 1.517 s, elapsed 1.517 s + Integration grid: deviation in total charge ( - N_e) = 1.030287E-13 + Pulay mixing of updated and previous charge densities. + + Evaluating partitioned Hartree potential by multipole expansion. + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.379269E-02 + Summing up the Hartree potential. + Time summed over all CPUs for potential: real work 3.250 s, elapsed 3.250 s + | RMS charge density error from multipole expansion : 0.103654E-01 + | Average real-space part of the electrostatic potential : 0.75045954 eV + + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.643 s, elapsed 1.643 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.87373182eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -9.87598172 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.78394651 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 202 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.09203521 eV between HOMO at k-point 1 and LUMO at k-point 202 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.26448040 eV for k_point 1 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Total energy components: + | Sum of eigenvalues : -46.71152891 Ha -1271.08537374 eV + | XC energy correction : -10.40066891 Ha -283.01660074 eV + | XC potential correction : 13.69451319 Ha 372.64666401 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : -0.54907472 Ha -14.94108334 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.09031086 Ha -2152.15685891 eV + | Total energy, T -> 0 : -79.09031086 Ha -2152.15685891 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.09031086 Ha -2152.15685891 eV + + Derived energy quantities: + | Kinetic energy : 78.58441618 Ha 2138.39076432 eV + | Electrostatic energy : -147.27405812 Ha -4007.53102248 eV + | Energy correction for multipole + | error in Hartree potential : -0.00732696 Ha -0.19937683 eV + | Sum of eigenvalues per atom : -635.54268687 eV + | Total energy (T->0) per atom : -1076.07842945 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.07842945 eV + + Self-consistency convergence accuracy: + | Change of charge density : 0.4323E-05 + | Change of sum of eigenvalues : 0.6108E-03 eV + | Change of total energy : -0.7279E-06 eV + + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 6.780 s 6.779 s + | Charge density update : 1.528 s 1.527 s + | Density mixing & preconditioning : 0.320 s 0.321 s + | Hartree multipole update : 0.004 s 0.002 s + | Hartree multipole summation : 3.252 s 3.255 s + | Integration : 1.644 s 1.643 s + | Solution of K.-S. eqns. : 0.032 s 0.031 s + | Total energy evaluation : 0.000 s 0.000 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.784 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20191024, Time : 160933.106 +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Time summed over all CPUs for getting density from density matrix: real work 1.521 s, elapsed 1.521 s + Integration grid: deviation in total charge ( - N_e) = 1.278977E-13 + Pulay mixing of updated and previous charge densities. + + Evaluating partitioned Hartree potential by multipole expansion. + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.379347E-02 + Summing up the Hartree potential. + Time summed over all CPUs for potential: real work 3.251 s, elapsed 3.251 s + | RMS charge density error from multipole expansion : 0.103654E-01 + | Average real-space part of the electrostatic potential : 0.75044591 eV + + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.650 s, elapsed 1.650 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.87375455eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -9.87602320 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.78395588 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 202 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.09206731 eV between HOMO at k-point 1 and LUMO at k-point 202 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.26452550 eV for k_point 1 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Total energy components: + | Sum of eigenvalues : -46.71154270 Ha -1271.08574905 eV + | XC energy correction : -10.40066620 Ha -283.01652705 eV + | XC potential correction : 13.69450962 Ha 372.64656670 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : -0.54906006 Ha -14.94068443 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.09031086 Ha -2152.15685892 eV + | Total energy, T -> 0 : -79.09031086 Ha -2152.15685892 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.09031086 Ha -2152.15685892 eV + + Derived energy quantities: + | Kinetic energy : 78.58439858 Ha 2138.39028546 eV + | Electrostatic energy : -147.27404323 Ha -4007.53061733 eV + | Energy correction for multipole + | error in Hartree potential : -0.00732694 Ha -0.19937627 eV + | Sum of eigenvalues per atom : -635.54287452 eV + | Total energy (T->0) per atom : -1076.07842946 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.07842946 eV + + Self-consistency convergence accuracy: + | Change of charge density : 0.5418E-05 + | Change of sum of eigenvalues : -0.3753E-03 eV + | Change of total energy : -0.1440E-07 eV + + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 6.792 s 6.794 s + | Charge density update : 1.532 s 1.532 s + | Density mixing & preconditioning : 0.324 s 0.323 s + | Hartree multipole update : 0.000 s 0.002 s + | Hartree multipole summation : 3.256 s 3.256 s + | Integration : 1.652 s 1.650 s + | Solution of K.-S. eqns. : 0.028 s 0.031 s + | Total energy evaluation : 0.000 s 0.000 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.784 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20191024, Time : 160939.900 +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Time summed over all CPUs for getting density from density matrix: real work 1.522 s, elapsed 1.522 s + Integration grid: deviation in total charge ( - N_e) = -2.486900E-14 + Pulay mixing of updated and previous charge densities. + + Evaluating partitioned Hartree potential by multipole expansion. + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.379362E-02 + Summing up the Hartree potential. + Time summed over all CPUs for potential: real work 3.252 s, elapsed 3.252 s + | RMS charge density error from multipole expansion : 0.103654E-01 + | Average real-space part of the electrostatic potential : 0.75044679 eV + + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.648 s, elapsed 1.648 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.87375174eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -9.87602075 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.78395451 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 182 at 0.500000 0.000000 0.500000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.09206624 eV between HOMO at k-point 1 and LUMO at k-point 182 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.26452474 eV for k_point 1 at 0.500000 0.000000 0.500000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Total energy components: + | Sum of eigenvalues : -46.71154120 Ha -1271.08570827 eV + | XC energy correction : -10.40066634 Ha -283.01653091 eV + | XC potential correction : 13.69450980 Ha 372.64657182 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : -0.54906161 Ha -14.94072648 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.09031086 Ha -2152.15685893 eV + | Total energy, T -> 0 : -79.09031086 Ha -2152.15685893 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.09031086 Ha -2152.15685893 eV + + Derived energy quantities: + | Kinetic energy : 78.58440050 Ha 2138.39033784 eV + | Electrostatic energy : -147.27404502 Ha -4007.53066586 eV + | Energy correction for multipole + | error in Hartree potential : -0.00732694 Ha -0.19937630 eV + | Sum of eigenvalues per atom : -635.54285413 eV + | Total energy (T->0) per atom : -1076.07842946 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.07842946 eV + + Self-consistency convergence accuracy: + | Change of charge density : 0.2906E-06 + | Change of sum of eigenvalues : 0.4078E-04 eV + | Change of total energy : -0.6793E-08 eV + + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 6.796 s 6.793 s + | Charge density update : 1.536 s 1.533 s + | Density mixing & preconditioning : 0.320 s 0.322 s + | Hartree multipole update : 0.004 s 0.003 s + | Hartree multipole summation : 3.256 s 3.256 s + | Integration : 1.648 s 1.648 s + | Solution of K.-S. eqns. : 0.028 s 0.031 s + | Total energy evaluation : 0.000 s 0.000 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.784 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20191024, Time : 160946.693 +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Time summed over all CPUs for getting density from density matrix: real work 1.520 s, elapsed 1.520 s + Integration grid: deviation in total charge ( - N_e) = 4.618528E-14 + Pulay mixing of updated and previous charge densities. + + Evaluating partitioned Hartree potential by multipole expansion. + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.379362E-02 + Summing up the Hartree potential. + Time summed over all CPUs for potential: real work 3.255 s, elapsed 3.255 s + | RMS charge density error from multipole expansion : 0.103654E-01 + | Average real-space part of the electrostatic potential : 0.75044680 eV + + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.650 s, elapsed 1.650 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.87375170eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -9.87602069 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.78395450 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 202 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.09206619 eV between HOMO at k-point 1 and LUMO at k-point 202 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.26452467 eV for k_point 1 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Total energy components: + | Sum of eigenvalues : -46.71154118 Ha -1271.08570774 eV + | XC energy correction : -10.40066635 Ha -283.01653099 eV + | XC potential correction : 13.69450981 Ha 372.64657193 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : -0.54906163 Ha -14.94072704 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.09031086 Ha -2152.15685893 eV + | Total energy, T -> 0 : -79.09031086 Ha -2152.15685893 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.09031086 Ha -2152.15685893 eV + + Derived energy quantities: + | Kinetic energy : 78.58440053 Ha 2138.39033847 eV + | Electrostatic energy : -147.27404504 Ha -4007.53066640 eV + | Energy correction for multipole + | error in Hartree potential : -0.00732694 Ha -0.19937630 eV + | Sum of eigenvalues per atom : -635.54285387 eV + | Total energy (T->0) per atom : -1076.07842946 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.07842946 eV + + Self-consistency convergence accuracy: + | Change of charge density : 0.7991E-08 + | Change of sum of eigenvalues : 0.5313E-06 eV + | Change of total energy : -0.7618E-10 eV + + Preliminary charge convergence reached. Turning off preconditioner. + + Electronic self-consistency reached - switching on the force computation. + + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 6.796 s 6.797 s + | Charge density & force component update : 1.532 s 1.532 s + | Density mixing : 0.320 s 0.321 s + | Hartree multipole update : 0.000 s 0.002 s + | Hartree multipole summation : 3.260 s 3.260 s + | Integration : 1.652 s 1.650 s + | Solution of K.-S. eqns. : 0.032 s 0.031 s + | Total energy evaluation : 0.000 s 0.001 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.784 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20191024, Time : 160953.490 +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Time summed over all CPUs for getting density from density matrix: real work 1.520 s, elapsed 1.520 s + Integration grid: deviation in total charge ( - N_e) = 1.172396E-13 + Pulay mixing of updated and previous charge densities. + + Evaluating partitioned Hartree potential by multipole expansion. + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.379362E-02 + Summing up the Hartree potential. + Time summed over all CPUs for potential: real work 13.212 s, elapsed 13.212 s + | RMS charge density error from multipole expansion : 0.103654E-01 + | Average real-space part of the electrostatic potential : 0.75044680 eV + + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 1.647 s, elapsed 1.647 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Finished Cholesky decomposition + | Time : 0.000 s + Finished transformation to standard eigenproblem + | Time : 0.000 s + Starting LAPACK eigensolver + Finished solving standard eigenproblem + | Time : 0.000 s + Finished back-transformation of eigenvectors + | Time : 0.000 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.87375170eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -9.87602069 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.78395450 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 202 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.09206619 eV between HOMO at k-point 1 and LUMO at k-point 202 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.26452467 eV for k_point 1 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Total energy components: + | Sum of eigenvalues : -46.71154118 Ha -1271.08570773 eV + | XC energy correction : -10.40066635 Ha -283.01653099 eV + | XC potential correction : 13.69450981 Ha 372.64657194 eV + | Free-atom electrostatic energy: -35.12355151 Ha -955.76046509 eV + | Hartree energy correction : -0.54906163 Ha -14.94072705 eV + | Entropy correction : 0.00000000 Ha 0.00000000 eV + | --------------------------- + | Total energy : -79.09031086 Ha -2152.15685893 eV + | Total energy, T -> 0 : -79.09031086 Ha -2152.15685893 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -79.09031086 Ha -2152.15685893 eV + + Derived energy quantities: + | Kinetic energy : 78.58440053 Ha 2138.39033848 eV + | Electrostatic energy : -147.27404504 Ha -4007.53066641 eV + | Energy correction for multipole + | error in Hartree potential : -0.00732694 Ha -0.19937630 eV + | Sum of eigenvalues per atom : -635.54285386 eV + | Total energy (T->0) per atom : -1076.07842946 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -1076.07842946 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : 0.328927E-12 -0.192745E-13 0.188501E-12 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489832E-14 0.744780E-14 -0.153802E-13 + Pulay : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.324029E-12 -0.118267E-13 0.173121E-12 + atom # 2 + Hellmann-Feynman : -0.169147E-09 0.213744E-09 -0.301274E-10 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127380E-13 -0.430766E-13 0.146679E-13 + Pulay : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : -0.169160E-09 0.213701E-09 -0.301127E-10 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.2835E-09 + | Change of sum of eigenvalues : 0.9940E-08 eV + | Change of total energy : 0.0000E+00 eV + | Change of forces : 0.1939E-09 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -14.045147 -382.18789 + 2 2.00000 -6.672387 -181.56490 + 3 2.00000 -1.112086 -30.26141 + 4 2.00000 -0.362937 -9.87602 + 5 2.00000 -0.362937 -9.87602 + 6 2.00000 -0.362937 -9.87602 + 7 0.00000 -0.022472 -0.61150 + 8 0.00000 -0.022472 -0.61150 + 9 0.00000 -0.022472 -0.61150 + 10 0.00000 0.061201 1.66537 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -9.87602069 eV (relative to internal zero) + | Occupation number: 2.00000000 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.78395450 eV (relative to internal zero) + | Occupation number: 0.00000000 + | K-point: 202 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 7.09206619 eV between HOMO at k-point 1 and LUMO at k-point 202 + | This appears to be an indirect band gap. + | Smallest direct gap : 9.26452467 eV for k_point 1 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, + this system is most likely an insulator or a semiconductor. + + Self-consistency cycle converged. + + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 16.432 s 16.433 s + | Charge density & force component update : 1.532 s 1.531 s + | Density mixing : 0.000 s 0.002 s + | Hartree multipole update : 0.004 s 0.003 s + | Hartree multipole summation : 13.216 s 13.218 s + | Integration : 1.648 s 1.647 s + | Solution of K.-S. eqns. : 0.032 s 0.031 s + | Total energy evaluation : 0.000 s 0.001 s + + Partial memory accounting: + | Current value for overall tracked memory usage on task 0 : 0.784 MB + | Peak value for overall tracked memory usage on task 0 : 4.928 MB after allocating wave + | Largest tracked array allocation on task 0 so far : 2.948 MB when allocating hamiltonian_shell + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + |-------------------------------------------------------------------------- + | Final ELSI Output + |-------------------------------------------------------------------------- + | ELSI Versioning Information: + | ELSI release date : 2017-05-27 + | ELSI git commit (abbrev.) : ebfeac6 + | Was git commit modified? : FALSE + | git commit message (abbrev.) : Exposed JSON IO subroutines through the + | Source created on hostname : node17.timewarp + | Source created at local date : 2018-01-24 + | Source created at local time : 05:47:11 + | Name of code calling ELSI : FHI-aims + | Version of code calling ELSI : N/A + | UUID for this run : 40D3B4CF-D4D2-4D54-A2A4-22DC3B071DEE + | + | Physical Properties + | Number of electrons : 0.12000000E+02 + | Number of states : 10 + | + | Matrix Properties + | Matrix format : BLACS_DENSE + | Number of basis functions : 10 + | + | Computational Details + | Parallel mode : SINGLE_PROC + | Number of MPI tasks : 1 + | Solver requested : ELPA + | Was ELSI changed mid-run? : TRUE + | Number of ELSI calls : 3120 + | + | Timings + | Timing Set: Solver timings + | Number of timings: 3120 + | # system_clock [s] elsi_tag user_tag + | 1 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 2 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 3 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 4 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 5 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 6 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 7 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 8 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 9 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 10 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 11 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 12 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 13 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 14 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 15 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 16 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 17 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 18 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 19 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 20 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 21 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 22 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 23 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 24 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 25 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 26 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 27 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 28 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 29 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 30 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 31 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 32 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 33 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 34 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 35 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 36 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 37 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 38 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 39 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 40 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 41 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 42 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 43 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 44 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 45 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 46 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 47 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 48 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 49 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 50 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 51 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 52 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 53 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 54 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 55 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 56 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 57 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 58 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 59 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 60 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 61 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 62 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 63 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 64 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 65 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 66 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 67 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 68 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 69 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 70 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 71 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 72 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 73 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 74 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 75 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 76 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 77 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 78 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 79 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 80 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 81 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 82 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 83 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 84 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 85 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 86 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 87 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 88 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 89 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 90 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 91 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 92 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 93 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 94 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 95 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 96 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 97 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 98 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 99 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 100 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 101 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 102 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 103 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 104 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 105 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 106 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 107 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 108 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 109 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 110 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 111 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 112 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 113 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 114 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 115 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 116 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 117 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 118 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 119 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 120 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 121 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 122 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 123 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 124 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 125 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 126 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 127 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 128 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 129 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 130 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 131 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 132 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 133 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 134 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 135 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 136 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 137 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 138 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 139 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 140 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 141 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 142 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 143 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 144 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 145 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 146 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 147 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 148 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 149 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 150 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 151 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 152 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 153 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 154 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 155 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 156 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 157 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 158 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 159 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 160 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 161 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 162 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 163 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 164 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 165 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 166 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 167 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 168 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 169 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 170 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 171 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 172 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 173 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 174 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 175 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 176 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 177 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 178 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 179 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 180 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 181 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 182 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 183 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 184 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 185 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 186 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 187 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 188 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 189 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 190 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 191 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 192 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 193 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 194 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 195 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 196 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 197 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 198 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 199 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | 200 0.000 LAPACK_CMPLX FHI-AIMS_SCF_INIT + | *** TO AVOID EXCESSIVE OUTPUT, ONLY 200 TIMINGS ARE SHOWN. *** + |-------------------------------------------------------------------------- + | ELSI Project (c) elsi-interchange.org + |-------------------------------------------------------------------------- + Removing unitary transformations (pure translations, rotations) from forces on atoms. + Atomic forces before filtering: + | Net force on center of mass : -0.168836E-09 0.213689E-09 -0.299396E-10 eV/A + Atomic forces after filtering: + | Net force on center of mass : -0.519230E-25 0.623076E-25 -0.778845E-26 eV/A + + Energy and forces in a compact form: + | Total energy uncorrected : -0.215215685892915E+04 eV + | Total energy corrected : -0.215215685892915E+04 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.215215685892915E+04 eV + Total atomic forces (unitary forces cleaned) [eV/Ang]: + | 1 0.847419868476384E-10 -0.106856391674123E-09 0.151429279774415E-10 + | 2 -0.847419868476385E-10 0.106856391674123E-09 -0.151429279774416E-10 + + ------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -9.595745759 Ha -261.113527418 eV + C Energy : -0.804920587 Ha -21.903003576 eV + Total XC Energy : -10.400666346 Ha -283.016530994 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -9.595745759 Ha -261.113527418 eV + C Energy LDA : -0.804920587 Ha -21.903003576 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + +------------------------------------------------------------------------------ + Final output of selected total energy values: + + The following output summarizes some interesting total energy values + at the end of a run (AFTER all relaxation, molecular dynamics, etc.). + + | Total energy of the DFT / Hartree-Fock s.c.f. calculation : -2152.156858929 eV + | Final zero-broadening corrected energy (caution - metals only) : -2152.156858929 eV + | For reference only, the value of 1 Hartree used in FHI-aims is : 27.211384500 eV + + Before relying on these values, please be sure to understand exactly which + total energy value is referred to by a given number. Different objects may + all carry the same name 'total energy'. Definitions: + + Total energy of the DFT / Hartree-Fock s.c.f. calculation: + | Note that this energy does not include ANY quantities calculated after the + | s.c.f. cycle, in particular not ANY RPA, MP2, etc. many-body perturbation terms. + + Final zero-broadening corrected energy: + | For metallic systems only, a broadening of the occupation numbers at the Fermi + | level can be extrapolated back to zero broadening by an electron-gas inspired + | formula. For all systems that are not real metals, this value can be + | meaningless and should be avoided. + +------------------------------------------------------------------------------ + Methods described in the following list of references were used in this FHI-aims run. + If you publish the results, please make sure to cite these reference if they apply. + FHI-aims is an academic code, and for our developers (often, Ph.D. students + and postdocs), scientific credit in the community is essential. + Thank you for helping us! + + For any use of FHI-aims, please cite: + + Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, + Xinguo Ren, Karsten Reuter, and Matthias Scheffler + 'Ab initio molecular simulations with numeric atom-centered orbitals' + Computer Physics Communications 180, 2175-2196 (2009) + http://dx.doi.org/10.1016/j.cpc.2009.06.022 + + + The scalable eigensolver library ELPA was used in your run. + ELPA is essential especially for large systems on hundreds or thousands of CPUs. + For ELPA, please cite: + + Andreas Marek, Volker Blum, Rainer Johanni, Ville Havu, Bruno Lang, + Thomas Auckenthaler, Alexander Heinecke, Hans-Joachim Bungartz, and Hermann Lederer, + 'The ELPA Library - Scalable Parallel Eigenvalue Solutions + for Electronic Structure Theory and Computational Science' + The Journal of Physics: Condensed Matter 26, 213201 (2014). + http://dx.doi.org/10.1088/0953-8984/26/21/213201 + + + The ELSI infrastructure was used in your run to solve the Kohn-Sham electronic structure. + Please check out http://elsi-interchange.org to learn more. + If scalability is important for your project, please acknowledge ELSI by citing: + + V. W-z. Yu, F. Corsetti, A. Garcia, W. P. Huhn, M. Jacquelin, W. Jia, + B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, A. Vazquez-Mayagoitia, + C. Yang, H. Yang, and V. Blum + 'ELSI: A unified software interface for Kohn-Sham electronic structure solvers' + Computer Physics Communications 222, 267-285 (2018). + http://dx.doi.org/10.1016/j.cpc.2017.09.007 + + + For the real-space grid partitioning and parallelization used in this calculation, please cite: + + Ville Havu, Volker Blum, Paula Havu, and Matthias Scheffler, + 'Efficient O(N) integration for all-electron electronic structure calculation' + 'using numerically tabulated basis functions' + Journal of Computational Physics 228, 8367-8379 (2009). + http://dx.doi.org/10.1016/j.jcp.2009.08.008 + + Of course, there are many other important community references, e.g., those cited in the + above references. Our list is limited to references that describe implementations in the + FHI-aims code. The reason is purely practical (length of this list) - please credit others as well. + +------------------------------------------------------------ + Leaving FHI-aims. + Date : 20191024, Time : 161009.941 + + Computational steps: + | Number of self-consistency cycles : 11 + | Number of SCF (re)initializations : 1 + + Detailed time accounting : max(cpu_time) wall_clock(cpu1) + | Total time : 99.672 s 99.674 s + | Preparation time : 0.076 s 0.079 s + | Boundary condition initalization : 0.180 s 0.177 s + | Grid partitioning : 0.128 s 0.128 s + | Preloading free-atom quantities on grid : 0.008 s 0.006 s + | Free-atom superposition energy : 0.736 s 0.738 s + | Total time for integrations : 20.804 s 20.796 s + | Total time for solution of K.-S. equations : 0.368 s 0.372 s + | Total time for density & force components : 16.664 s 16.659 s + | Total time for mixing & preconditioning : 3.308 s 3.315 s + | Total time for Hartree multipole update : 0.028 s 0.025 s + | Total time for Hartree multipole sum : 45.780 s 45.792 s + | Total time for total energy evaluation : 0.000 s 0.005 s + | Total time for scaled ZORA corrections : 0.000 s 0.000 s + + Partial memory accounting: + | Residual value for overall tracked memory usage across tasks : 0.000 MB (should be 0.000 MB) + | Peak values for overall tracked memory usage (after allocating wave): + | Minimum: 4.928 MB (on task 1) + | Maximum: 4.928 MB (on task 1) + | Average: 4.928 MB + | Largest tracked array allocation (hamiltonian_shell): + | Minimum: 2.948 MB (on task 1) + | Maximum: 2.948 MB (on task 1) + | Average: 2.948 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. + + Have a nice day. +------------------------------------------------------------ diff --git a/tests/fhi_aims/ref_cell.txt b/tests/fhi_aims/ref_cell.txt new file mode 100755 index 000000000..bb52477af --- /dev/null +++ b/tests/fhi_aims/ref_cell.txt @@ -0,0 +1,3 @@ +0.00000000 1.79160000 1.79160000 +1.79160000 0.00000000 1.79160000 +1.79160000 1.79160000 0.00000000 diff --git a/tests/fhi_aims/ref_cell_md.txt b/tests/fhi_aims/ref_cell_md.txt new file mode 100755 index 000000000..24d1c5140 --- /dev/null +++ b/tests/fhi_aims/ref_cell_md.txt @@ -0,0 +1,9 @@ +0.00000000 1.79160000 1.79160000 +1.79160000 0.00000000 1.79160000 +1.79160000 1.79160000 0.00000000 +0.00000000 1.79160000 1.79160000 +1.79160000 0.00000000 1.79160000 +1.79160000 1.79160000 0.00000000 +0.00000000 1.79160000 1.79160000 +1.79160000 0.00000000 1.79160000 +1.79160000 1.79160000 0.00000000 diff --git a/tests/fhi_aims/ref_coord.txt b/tests/fhi_aims/ref_coord.txt new file mode 100755 index 000000000..634d8731f --- /dev/null +++ b/tests/fhi_aims/ref_coord.txt @@ -0,0 +1,2 @@ +0.00000000 0.00000000 0.00000000 +0.89580000 0.89580000 0.89580000 diff --git a/tests/fhi_aims/ref_coord_md.txt b/tests/fhi_aims/ref_coord_md.txt new file mode 100755 index 000000000..c0add3199 --- /dev/null +++ b/tests/fhi_aims/ref_coord_md.txt @@ -0,0 +1,9 @@ + 3.58320000 3.58320000 3.58320000 + 0.89580000 0.89580000 0.89580000 + 0.40000000 0.40000000 0.40000000 + 3.50222351 3.50601928 3.51319338 + 0.92173079 0.92691422 0.91593153 + 0.43657050 0.42845732 0.43390272 + 3.37746616 3.38600461 3.40098702 + 0.99639481 1.00798449 0.98418168 + 0.45819981 0.44001977 0.45225848 diff --git a/tests/fhi_aims/ref_energy_md.txt b/tests/fhi_aims/ref_energy_md.txt new file mode 100755 index 000000000..c7ba0349f --- /dev/null +++ b/tests/fhi_aims/ref_energy_md.txt @@ -0,0 +1,3 @@ + -0.355040311891987E+04 + -0.358127084086411E+04 + -0.359834697555946E+04 diff --git a/tests/fhi_aims/ref_force.txt b/tests/fhi_aims/ref_force.txt new file mode 100755 index 000000000..d0ae29c67 --- /dev/null +++ b/tests/fhi_aims/ref_force.txt @@ -0,0 +1,2 @@ + 0.847419868476384E-10 -0.106856391674123E-09 0.151429279774415E-10 +-0.847419868476385E-10 0.106856391674123E-09 -0.151429279774416E-10 diff --git a/tests/fhi_aims/ref_force_md.txt b/tests/fhi_aims/ref_force_md.txt new file mode 100755 index 000000000..701325733 --- /dev/null +++ b/tests/fhi_aims/ref_force_md.txt @@ -0,0 +1,9 @@ + -0.167475636711612E+03 -0.167475668675202E+03 -0.167475668675069E+03 + 0.690718084177627E+02 0.690718311743235E+02 0.690718311763371E+02 + 0.984038282938491E+02 0.984038375008783E+02 0.984038374987316E+02 + -0.490556161419930E+02 -0.479946297477436E+02 -0.472840136398612E+02 + 0.707456227254648E+02 0.725207836017670E+02 0.698534043040063E+02 + -0.216900065834719E+02 -0.245261538540233E+02 -0.225693906641451E+02 + -0.582066275849215E+01 -0.420132031595585E+01 -0.451106437020071E+01 + 0.354821733828494E+02 0.385966436005136E+02 0.348235537738037E+02 + -0.296615106243572E+02 -0.343953232845578E+02 -0.303124894036030E+02 diff --git a/tests/test_fhi_md_output.py b/tests/test_fhi_md_output.py new file mode 100644 index 000000000..2b0751809 --- /dev/null +++ b/tests/test_fhi_md_output.py @@ -0,0 +1,54 @@ +import numpy as np +import unittest +from context import dpdata + + +class TestFhi_aims_MD: + def test_atom_names(self): + self.assertEqual(self.system.data['atom_names'], ["B","N"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data['atom_numbs'], [1,2]) + + def test_atom_types(self): + ref_type = [0, 1, 1,] + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]): + self.assertAlmostEqual(self.system.data['atom_types'][ii], ref_type[ii]) + + def test_cell(self): + ref_cell=np.loadtxt('fhi_aims/ref_cell_md.txt') + ref_cell=ref_cell.flatten() + cells = self.system.data['cells'].flatten() + idx = 0 + for ii in range(len(cells)): + self.assertAlmostEqual(cells[ii], float(ref_cell[ii])) + + def test_coord(self): + ref_coord=np.loadtxt('fhi_aims/ref_coord_md.txt') + ref_coord=ref_coord.flatten() + coords = self.system.data['coords'].flatten() + for ii in range(len(coords)): + self.assertAlmostEqual(coords[ii], float(ref_coord[ii])) + + def test_force(self): + ref_force=np.loadtxt('fhi_aims/ref_force_md.txt') + ref_force=ref_force.flatten() + forces = self.system.data['forces'].flatten() + for ii in range(len(forces)): + self.assertAlmostEqual(forces[ii], float(ref_force[ii])) + + def test_energy(self): + ref_energy=np.loadtxt('fhi_aims/ref_energy_md.txt') + ref_energy=ref_energy.flatten() + energy = self.system.data['energies'] + for ii in range(len(energy)): + self.assertAlmostEqual(energy[ii], ref_energy[ii]) + + +class TestFhi_aims_Output(unittest.TestCase, TestFhi_aims_MD): + def setUp(self): + self.system = dpdata.LabeledSystem('fhi_aims/out_md', fmt='fhi_aims/md') + +if __name__ == '__main__': + unittest.main() diff --git a/tests/test_fhi_output.py b/tests/test_fhi_output.py new file mode 100644 index 000000000..b1ccb730e --- /dev/null +++ b/tests/test_fhi_output.py @@ -0,0 +1,74 @@ +import os +import numpy as np +import unittest +from context import dpdata + +class TestFhi_aims: + def test_atom_names(self) : + self.assertEqual(self.system.data['atom_names'], ['B','N']) + def test_atom_numbs(self) : + self.assertEqual(self.system.data['atom_numbs'], [1, 1]) + def test_atom_types(self) : + ref_type = [0,1] + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]) : + self.assertAlmostEqual(self.system.data['atom_types'][ii], ref_type[ii]) + + def test_cell(self) : + cell = np.loadtxt('fhi_aims/ref_cell.txt').flatten() + res = self.system.data['cells'][0].flatten() + for ii in range(len(cell)): + self.assertAlmostEqual(res[ii], cell[ii]) + + def test_coord(self) : + coord = np.loadtxt('fhi_aims/ref_coord.txt').flatten() + res = self.system.data['coords'][0].flatten() + for ii in range(len(coord)) : + self.assertAlmostEqual(res[ii], float(coord[ii])) + + def test_force(self) : + force = np.loadtxt('fhi_aims/ref_force.txt').flatten() + res = self.system.data['forces'][0].flatten() + for ii in range(len(force)): + self.assertAlmostEqual(res[ii], float(force[ii])) + + # def test_viriale(self) : + # toViri = 1 + # fp = open('fhi_aims/ref_cell') + # cell = [] + # for ii in fp: + # for jj in ii.split(): + # cell.append(float(jj)) + # cell = np.array(cell) + # cells = cell.reshape(3,3) + # fp.close() + + # toVol = [] + # for ii in cells: + # ### calucate vol + # toVol.append(np.linalg.det(cells)) + + # fp = open('fhi_aims/ref_virial') + # virial = [] + # for ii in fp: + # for jj in ii.split(): + # virial.append(float(jj) * toViri * toVol[0]) + # virial = np.array(virial) + # fp.close() + # res = self.system.data['virials'][0].flatten() + # for ii in range(len(virial)): + # self.assertAlmostEqual(res[ii], float(virial[ii])) + + def test_energy(self) : + ref_energy = -0.215215685892915E+04 + self.assertAlmostEqual(self.system.data['energies'][0], ref_energy,places = 6) + + +class TestFhiOutput(unittest.TestCase, TestFhi_aims): + + def setUp(self): + self.system = dpdata.LabeledSystem('fhi_aims/out_scf', fmt = 'fhi_aims/scf') + +if __name__ == '__main__': + unittest.main() + From 9c3857d3be0caa9564a787bf78737f147a1896fd Mon Sep 17 00:00:00 2001 From: Han Wang Date: Thu, 9 Apr 2020 14:02:34 +0800 Subject: [PATCH 10/11] support gromacs gro file format --- README.md | 59 +++++++++++++++++++------------------- dpdata/gromacs/__init__.py | 0 dpdata/gromacs/gro.py | 55 +++++++++++++++++++++++++++++++++++ dpdata/system.py | 14 +++++++++ tests/test_gromacs_gro.py | 46 +++++++++++++++++++++++++++++ 5 files changed, 145 insertions(+), 29 deletions(-) create mode 100644 dpdata/gromacs/__init__.py create mode 100644 dpdata/gromacs/gro.py create mode 100644 tests/test_gromacs_gro.py diff --git a/README.md b/README.md index 5dbb142d8..950d9179f 100644 --- a/README.md +++ b/README.md @@ -51,6 +51,34 @@ The labels provided in the `OUTCAR`, i.e. energies, forces and virials (if any), The `System` or `LabeledSystem` can be constructed from the following file formats with the `format key` in the table passed to argument `fmt`: +| Software| format | multi frames | labeled | class | format key | +| ------- | :--- | :---: | :---: | :--- | :--- | +| vasp | poscar | False | False | System | 'vasp/poscar' | +| vasp | outcar | True | True | LabeledSystem | 'vasp/outcar' | +| vasp | xml | True | True | LabeledSystem | 'vasp/xml' | +| lammps | lmp | False | False | System | 'lammps/lmp' | +| lammps | dump | True | False | System | 'lammps/dump' | +| deepmd | raw | True | False | System | 'deepmd/raw' | +| deepmd | npy | True | False | System | 'deepmd/npy' | +| deepmd | raw | True | True | LabeledSystem | 'deepmd/raw' | +| deepmd | npy | True | True | LabeledSystem | 'deepmd/npy' | +| gaussian| log | False | True | LabeledSystem | 'gaussian/log'| +| gaussian| log | True | True | LabeledSystem | 'gaussian/md' | +| siesta | output | False | True | LabeledSystem | 'siesta/output'| +| siesta | aimd_output | True | True | LabeledSystem | 'siesta/aimd_output' | +| cp2k | output | False | True | LabeledSystem | 'cp2k/output' | +| cp2k | aimd_output | True | True | LabeledSystem | 'cp2k/aimd_output' | +| QE | log | False | True | LabeledSystem | 'qe/pw/scf' | +| QE | log | True | False | System | 'qe/cp/traj' | +| QE | log | True | True | LabeledSystem | 'qe/cp/traj' | +|quip/gap|xyz|True|True|MultiSystems|'quip/gap/xyz'| +| PWmat | atom.config | False | False | System | 'pwmat/atom.config' | +| PWmat | movement | True | True | LabeledSystem | 'pwmat/movement' | +| PWmat | OUT.MLMD | True | True | LabeledSystem | 'pwmat/out.mlmd' | +| Amber | multi | True | True | LabeledSystem | 'amber/md' | +| Gromacs | gro | False | False | System | 'gromacs/gro' | + + The Class `dpdata.MultiSystems` can read data from a dir which may contains many files of different systems, or from single xyz file which contains different systems. Use `dpdata.MultiSystems.from_dir` to read from a directory, `dpdata.MultiSystems` will walk in the directory @@ -82,35 +110,8 @@ xyz_multi_systems.systems['B1C9'].to_deepmd_raw('./my_work_dir/B1C9_raw') # dump all systems xyz_multi_systems.to_deepmd_raw('./my_deepmd_data/') - - ``` -| Software| format | multi frames | labeled | class | format key | -| ------- | :--- | :---: | :---: | :--- | :--- | -| vasp | poscar | False | False | System | 'vasp/poscar' | -| vasp | outcar | True | True | LabeledSystem | 'vasp/outcar' | -| vasp | xml | True | True | LabeledSystem | 'vasp/xml' | -| lammps | lmp | False | False | System | 'lammps/lmp' | -| lammps | dump | True | False | System | 'lammps/dump' | -| deepmd | raw | True | False | System | 'deepmd/raw' | -| deepmd | npy | True | False | System | 'deepmd/npy' | -| deepmd | raw | True | True | LabeledSystem | 'deepmd/raw' | -| deepmd | npy | True | True | LabeledSystem | 'deepmd/npy' | -| gaussian| log | False | True | LabeledSystem | 'gaussian/log'| -| gaussian| log | True | True | LabeledSystem | 'gaussian/md' | -| siesta | output | False | True | LabeledSystem | 'siesta/output'| -| siesta | aimd_output | True | True | LabeledSystem | 'siesta/aimd_output' | -| cp2k | output | False | True | LabeledSystem | 'cp2k/output' | -| cp2k | aimd_output | True | True | LabeledSystem | 'cp2k/aimd_output' | -| QE | log | False | True | LabeledSystem | 'qe/pw/scf' | -| QE | log | True | False | System | 'qe/cp/traj' | -| QE | log | True | True | LabeledSystem | 'qe/cp/traj' | -|quip/gap|xyz|True|True|MultiSystems|'quip/gap/xyz'| -| PWmat | atom.config | False | False | System | 'pwmat/atom.config' | -| PWmat | movement | True | True | LabeledSystem | 'pwmat/movement' | -| PWmat | OUT.MLMD | True | True | LabeledSystem | 'pwmat/out.mlmd' | -| Amber | multi | True | True | LabeledSystem | 'amber/md' | ## Access data These properties stored in `System` and `LabeledSystem` can be accessed by operator `[]` with the key of the property supplied, for example ```python @@ -130,7 +131,6 @@ Available properties are (nframe: number of frames in the system, natoms: total | 'virials' | np.ndarray | nframes x 3 x 3 | True | The virial tensor of each frame - ## Dump data The data stored in `System` or `LabeledSystem` can be dumped in 'lammps/lmp' or 'vasp/poscar' format, for example: ```python @@ -142,7 +142,6 @@ d_outcar.to('vasp/poscar', 'POSCAR', frame_idx=-1) ``` The last frames of `d_outcar` will be dumped to 'POSCAR'. - The data stored in `LabeledSystem` can be dumped to deepmd-kit raw format, for example ```python d_outcar.to('deepmd/raw', 'dpmd_raw') @@ -157,6 +156,7 @@ dpdata.LabeledSystem('OUTCAR').sub_system([0,-1]).to('deepmd/raw', 'dpmd_raw') ``` by which only the first and last frames are dumped to `dpmd_raw`. + ## replicate dpdata will create a super cell of the current atom configuration. ```python @@ -164,6 +164,7 @@ dpdata.System('./POSCAR').replicate((1,2,3,) ) ``` tuple(1,2,3) means don't copy atom configuration in x direction, make 2 copys in y direction, make 3 copys in z direction. + ## perturb By the following example, each frame of the original system (`dpdata.System('./POSCAR')`) is perturbed to generate three new frames. For each frame, the cell is perturbed by 5% and the atom positions are perturbed by 0.6 Angstrom. `atom_pert_style` indicates that the perturbation to the atom positions is subject to normal distribution. Other available options to `atom_pert_style` are`uniform` (uniform in a ball), and `const` (uniform on a sphere). ```python diff --git a/dpdata/gromacs/__init__.py b/dpdata/gromacs/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/gromacs/gro.py b/dpdata/gromacs/gro.py new file mode 100644 index 000000000..6e12fb1e1 --- /dev/null +++ b/dpdata/gromacs/gro.py @@ -0,0 +1,55 @@ +#!/usr/bin/env python3 + +import numpy as np + +nm2ang = 10. + +def _get_line(line): + atom_name = line[10:15].split()[0] + atom_idx = int(line[15:20].split()[0]) + posis = [float(line[ii:ii+8]) for ii in range(20,44,8)] + posis = np.array(posis) * nm2ang + return atom_name, atom_idx, posis + +def _get_cell(line): + cell = np.zeros([3,3]) + lengths = [float(ii) for ii in line.split()] + if len(lengths) >= 3: + for dd in range(3): + cell[dd][dd] = lengths[dd] + else: + raise RuntimeError('wrong box format: ', line) + if len(lengths) == 9: + cell[0][1] = lengths[3] + cell[0][2] = lengths[4] + cell[1][0] = lengths[5] + cell[1][2] = lengths[6] + cell[2][0] = lengths[7] + cell[2][1] = lengths[8] + cell = cell * nm2ang + return cell + +def file_to_system_data(fname): + names = [] + idxs = [] + posis = [] + with open(fname) as fp: + fp.readline() + natoms = int(fp.readline()) + for ii in range(natoms): + n, i, p = _get_line(fp.readline()) + names.append(n) + idxs.append(i) + posis.append(p) + cell = _get_cell(fp.readline()) + posis = np.array(posis) + system = {} + system['orig'] = np.array([0, 0, 0]) + system['atom_names'] = list(set(names)) + system['atom_names'].sort() + system['atom_numbs'] = [names.count(ii) for ii in system['atom_names']] + system['atom_types'] = [system['atom_names'].index(ii) for ii in names] + system['atom_types'] = np.array(system['atom_types'], dtype = int) + system['coords'] = np.array([posis]) + system['cells'] = np.array([cell]) + return system diff --git a/dpdata/system.py b/dpdata/system.py index 25cb8158e..e861328ff 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -22,6 +22,7 @@ import dpdata.pwmat.movement import dpdata.pwmat.atomconfig import dpdata.fhi_aims.output +import dpdata.gromacs.gro from copy import deepcopy from monty.json import MSONable from monty.serialization import loadfn,dumpfn @@ -607,6 +608,19 @@ def from_deepmd_raw(self, folder, type_map = None) : if tmp_data is not None : self.data = tmp_data + @register_from_funcs.register_funcs("gro") + @register_from_funcs.register_funcs("gromacs/gro") + def from_gromacs_gro(self, file_name) : + """ + Load gromacs .gro file + + Parameters + ---------- + file_name : str + The input file name + """ + self.data = dpdata.gromacs.gro.file_to_system_data(file_name) + @register_to_funcs.register_funcs("deepmd/npy") def to_deepmd_npy(self, folder, set_size = 5000, prec=np.float32) : """ diff --git a/tests/test_gromacs_gro.py b/tests/test_gromacs_gro.py new file mode 100644 index 000000000..1acb4d27f --- /dev/null +++ b/tests/test_gromacs_gro.py @@ -0,0 +1,46 @@ +import os +import numpy as np +import unittest +from context import dpdata + +class TestGromacsGro(unittest.TestCase): + def test_read_file(self): + system = dpdata.System('gromacs/1h.gro') + self.assertEqual(system['atom_names'], ['H', 'O']) + self.assertEqual(system['atom_numbs'], [6, 3]) + for cc,ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]): + self.assertEqual(system['atom_types'][cc], ii) + self.assertEqual(len(system['cells']), 1) + self.assertEqual(len(system['coords']), 1) + for ii in range(3): + for jj in range(3): + if ii != jj: + self.assertAlmostEqual(system['cells'][0][ii][jj], 0) + self.assertAlmostEqual(system['cells'][0][0][0], 7.822838765564372) + self.assertAlmostEqual(system['cells'][0][1][1], 7.353572647182051) + self.assertAlmostEqual(system['cells'][0][2][2], 9.036518515423753) + self.assertAlmostEqual(system['coords'][0][8][0], 7.43) + self.assertAlmostEqual(system['coords'][0][8][1], 5.12) + self.assertAlmostEqual(system['coords'][0][8][2], 3.36) + + def test_read_file_tri(self): + system = dpdata.System('gromacs/1h.tri.gro') + self.assertEqual(system['atom_names'], ['H', 'O']) + self.assertEqual(system['atom_numbs'], [6, 3]) + for cc,ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]): + self.assertEqual(system['atom_types'][cc], ii) + self.assertEqual(len(system['cells']), 1) + self.assertEqual(len(system['coords']), 1) + count = 0 + for ii in range(3): + for jj in range(3): + if ii != jj: + self.assertAlmostEqual(system['cells'][0][ii][jj], count) + count += 1 + self.assertAlmostEqual(system['cells'][0][0][0], 7.822838765564372) + self.assertAlmostEqual(system['cells'][0][1][1], 7.353572647182051) + self.assertAlmostEqual(system['cells'][0][2][2], 9.036518515423753) + self.assertAlmostEqual(system['coords'][0][8][0], 7.43) + self.assertAlmostEqual(system['coords'][0][8][1], 5.12) + self.assertAlmostEqual(system['coords'][0][8][2], 3.36) + system.to('vasp/poscar', 'POSCAR') From 14456cdf5ce1f0d7a3aa3e55808aac091aefc433 Mon Sep 17 00:00:00 2001 From: Han Wang Date: Thu, 9 Apr 2020 14:05:50 +0800 Subject: [PATCH 11/11] add missing data files --- tests/gromacs/1h.gro | 12 ++++++++++++ tests/gromacs/1h.tri.gro | 12 ++++++++++++ 2 files changed, 24 insertions(+) create mode 100644 tests/gromacs/1h.gro create mode 100644 tests/gromacs/1h.tri.gro diff --git a/tests/gromacs/1h.gro b/tests/gromacs/1h.gro new file mode 100644 index 000000000..abd2c3d99 --- /dev/null +++ b/tests/gromacs/1h.gro @@ -0,0 +1,12 @@ + +9 + 1SOL O 1 0.135 0.183 0.341 + 1SOL H 2 0.177 0.149 0.262 + 1SOL H 3 0.046 0.149 0.339 + 2SOL O 4 0.520 0.447 0.111 + 2SOL H 5 0.567 0.481 0.035 + 2SOL H 6 0.568 0.481 0.186 + 3SOL O 7 0.651 0.539 0.335 + 3SOL H 8 0.653 0.634 0.336 + 3SOL H 9 0.743 0.512 0.336 + 0.7822838765564372 0.7353572647182051 0.9036518515423753 diff --git a/tests/gromacs/1h.tri.gro b/tests/gromacs/1h.tri.gro new file mode 100644 index 000000000..83fbbe6fd --- /dev/null +++ b/tests/gromacs/1h.tri.gro @@ -0,0 +1,12 @@ + +9 + 1SOL O 1 0.135 0.183 0.341 + 1SOL H 2 0.177 0.149 0.262 + 1SOL H 3 0.046 0.149 0.339 + 2SOL O 4 0.520 0.447 0.111 + 2SOL H 5 0.567 0.481 0.035 + 2SOL H 6 0.568 0.481 0.186 + 3SOL O 7 0.651 0.539 0.335 + 3SOL H 8 0.653 0.634 0.336 + 3SOL H 9 0.743 0.512 0.336 + 0.7822838765564372 0.7353572647182051 0.9036518515423753 0.0 0.1 0.2 0.3 0.4 0.5