From 8bde57e1131e616aec56c0c46593a387ec777086 Mon Sep 17 00:00:00 2001 From: JosePizarro3 Date: Tue, 30 Apr 2024 14:23:18 +0200 Subject: [PATCH] Fix Win parsing with new example data --- src/nomad_parser_wannier90/parser.py | 11 +- src/nomad_parser_wannier90/win_parser.py | 25 +- tests/__init__.py | 22 + tests/data/lk99_liangsi_1/k000.win | 507 +++ tests/data/lk99_liangsi_1/k000.wout | 349 ++ tests/data/lk99_liangsi_1/k000_band.dat | 3974 ++++++++++++++++++++++ tests/data/lk99_liangsi_1/k000_hr.dat | 1870 ++++++++++ 7 files changed, 6749 insertions(+), 9 deletions(-) create mode 100644 tests/__init__.py create mode 100644 tests/data/lk99_liangsi_1/k000.win create mode 100644 tests/data/lk99_liangsi_1/k000.wout create mode 100644 tests/data/lk99_liangsi_1/k000_band.dat create mode 100644 tests/data/lk99_liangsi_1/k000_hr.dat diff --git a/src/nomad_parser_wannier90/parser.py b/src/nomad_parser_wannier90/parser.py index 35e8468..123c462 100644 --- a/src/nomad_parser_wannier90/parser.py +++ b/src/nomad_parser_wannier90/parser.py @@ -284,8 +284,9 @@ def parse_atomic_cell(self) -> AtomicCell: # Parsing `atoms_state` from `structure` labels = self.wout_parser.get('structure', {}).get('labels') - atoms_state = self.parse_atoms_state(labels) - atomic_cell.atoms_state = atoms_state + if labels is not None: + atoms_state = self.parse_atoms_state(labels) + atomic_cell.atoms_state = atoms_state # and parsing `positions` if self.wout_parser.get('structure', {}).get('positions') is not None: atomic_cell.positions = ( @@ -427,7 +428,11 @@ def parse_outputs(self, simulation: Simulation, logger: BoundLogger) -> Outputs: if len(hr_files) > 1: logger.info('Multiple `*hr.dat` files found.') for hr_file in hr_files: - hopping_matrix = Wannier90HrParser().parse_hoppings(hr_file, logger) + # contains information about `n_orbitals` + wannier_method = simulation.model_method[-1] + hopping_matrix = Wannier90HrParser().parse_hoppings( + hr_file, wannier_method, logger + ) outputs.hopping_matrix.append(hopping_matrix) # Parse Fermi level diff --git a/src/nomad_parser_wannier90/win_parser.py b/src/nomad_parser_wannier90/win_parser.py index 77a81a0..83811b3 100644 --- a/src/nomad_parser_wannier90/win_parser.py +++ b/src/nomad_parser_wannier90/win_parser.py @@ -18,7 +18,7 @@ # import numpy as np -from typing import List, Optional, Tuple +from typing import List, Optional, Tuple, Union from structlog.stdlib import BoundLogger from nomad.parsing.file_parser import TextParser, Quantity @@ -118,21 +118,24 @@ def _convert_positions_to_symbols( def parse_child_atom_indices( self, - atom: str, + atom: Union[str, int], atomic_cell: AtomicCell, units: str, - ) -> Tuple[str, List[int]]: + ) -> Tuple[Optional[str], List[int]]: """ Parse the atom indices for the child model system. Args: - atom (str): The atom string containing the positions information. + atom (Union[str, int]): The atom string containing the positions information. In some older version, + this can be an integer index pointing to the atom. atomic_cell (AtomicCell): The `AtomicCell` section where `positions` are stored units (str): The units in which the positions are defined. Returns: (Tuple[str, List[int]]): The `branch_label` and `atom_indices` for the child model system. """ + if isinstance(atom, int): + return '', [atom] if atom.startswith('f='): # fractional coordinates positions = [float(x) for x in atom.replace('f=', '').split(',')] positions = np.dot(positions, atomic_cell.lattice_vectors.magnitude) @@ -161,16 +164,25 @@ def populate_orbitals_state( Populate the `OrbitalsState` sections for the AtomsState relevant for the Wannier projection. Args: - projection (List[str]): The projection information for the atom. + projection (List[Union[int, str]]): The projection information for the atom. model_system_child (ModelSystem): The child model system to get the `atom_indices`. atomic_cell (AtomicCell): The `AtomicCell` section where `positions` are stored. logger (BoundLogger): The logger to log messages. """ atom = projection[0] for atom_index in model_system_child.atom_indices: + if atomic_cell.atoms_state is None or len(atomic_cell.atoms_state) == 0: + logger.warning( + 'Could not extract the `AtomicCell.atoms_state` sections.' + ) + continue atom_state = atomic_cell.atoms_state[atom_index] - if atom != atom_state.chemical_symbol: + + # To avoid issues when `atom` is an integer + if isinstance(atom, str) and atom != atom_state.chemical_symbol: continue + + # Try to get the orbitals information try: orbitals = projection[1].split(';') angular_momentum = None @@ -192,6 +204,7 @@ def populate_orbitals_state( except Exception: logger.warning('Projected orbital labels not found from win.') return None + return None def parse_child_model_systems( self, diff --git a/tests/__init__.py b/tests/__init__.py new file mode 100644 index 0000000..8176ffc --- /dev/null +++ b/tests/__init__.py @@ -0,0 +1,22 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# + +from nomad import utils + + +logger = utils.get_logger(__name__) diff --git a/tests/data/lk99_liangsi_1/k000.win b/tests/data/lk99_liangsi_1/k000.win new file mode 100644 index 0000000..dfd5287 --- /dev/null +++ b/tests/data/lk99_liangsi_1/k000.win @@ -0,0 +1,507 @@ + num_bands = 2 + num_wann = 2 + +!!! Disentanglement parameters !!! + dis_froz_min = -0.1 + dis_froz_max = 0.1 + dis_mix_ratio = 0.5 + +!!! Iterations &c. !!! + iprint = 1 + num_iter = 10000 + num_print_cycles = 100 + conv_window = 3 +!conv_tol = 1e-10 + dis_num_iter = 10000 +!dis_conv_window = 3 +!dis_conv_tol = 1e-10 +!restart = default ! wannierise ! plot ! transport + +!!! Post-processing options !!! + write_proj = .true. + write_xyz = .true. + translate_home_cell = .true. + hr_plot = .true. + fermi_surface_plot = .true. +!dos = .false. +!dos_project = +!dos_kmesh = 50 50 1 +!dos_energy_min = -1.8 +!dos_energy_max = +1.5 + +!!! Band structure !!! +!!! needs `kpoint_path' block +!bands_plot = .true. + bands_num_points = 300 +!bands_plot_format = gnuplot xmgrace + bands_plot_project = 1 +!bands_plot_mode = s-k | cut [Slater-Koster | truncate Hamiltonian] + + +begin unit_cell_cart +Bohr + 15.809981 -9.127897 0.000000 + 0.000000 18.255794 0.000000 + 0.000000 0.000000 13.655482 +end unit_cell_cart + +begin atoms_cart +Bohr + 1 0.00000000 0.00000000 0.00000000 + 2 14.16532166 2.17390004 3.34034938 + 3 6.84466788 2.05268139 3.34034938 + 4 10.60997320 -4.22658143 3.34034938 + 5 0.00000000 0.00000000 6.70581120 + 6 5.26999374 9.12789709 6.63786152 + 7 14.46626465 -2.18121130 10.18626583 + 8 10.46583344 4.49086134 10.18626583 + 9 6.68786464 -2.30965003 10.18626583 + 10 5.26999374 9.12789709 13.45649432 + 11 1.20126341 6.00411167 3.06588785 + 12 10.00963643 7.16616580 3.06588785 + 13 4.59908153 14.21341353 3.06588785 + 14 0.75795153 12.80413935 10.29799499 + 15 4.34229565 3.38223261 10.29799499 + 16 10.70973419 11.19731904 10.29799499 + 17 15.20122325 -1.85833020 1.12119701 + 18 9.81873091 4.96591361 1.12119701 + 19 6.60000858 -3.10758341 1.12119701 + 20 3.98933782 6.28814444 2.21702212 + 21 8.36961963 9.43869267 2.21702212 + 22 3.45102392 11.65685389 2.21702212 + 23 12.81870649 7.99226804 3.35177902 + 24 2.47912097 16.23308845 3.35177902 + 25 0.51215391 3.15833451 3.35177902 + 26 0.78089182 7.37275767 5.64348298 + 27 9.03454002 6.11779032 5.64348298 + 28 5.99454953 13.89314301 5.64348298 + 29 15.02416727 3.89997624 7.81613844 + 30 4.92041924 1.93342541 7.81613844 + 31 11.67537623 -5.83340165 7.81613844 + 32 5.70503699 5.97934768 10.43734918 + 33 7.77919588 11.07893013 10.43734918 + 34 2.32574849 10.32541319 10.43734918 + 35 2.51956290 15.17969280 10.46136917 + 36 1.40420033 3.72005608 10.46136917 + 37 11.88621814 8.48394212 10.46136917 + 38 14.60705254 3.86126482 12.47101915 + 39 5.16250167 1.59154916 12.47101915 + 40 11.85040853 -5.45281398 12.47101915 + 41 10.53998747 0.00000018 4.08283891 +end atoms_cart + +!!! BZ-Path for band structure !!! +bands_plot = T +begin kpoint_path + G 0.00000 0.00000 0.00000 M 0.50000 -0.50000 0.00000 + M 0.50000 -0.50000 0.00000 K 0.66667 -0.33333 0.00000 + K 0.66667 -0.33333 0.00000 G 0.00000 0.00000 0.00000 + G 0.00000 0.00000 0.00000 A 0.00000 0.00000 0.50000 + A 0.00000 0.00000 0.50000 L 0.50000 -0.50000 0.50000 + L 0.50000 -0.50000 0.50000 H 0.66667 -0.33333 0.50000 + H 0.66667 -0.33333 0.50000 A 0.00000 0.00000 0.50000 +end kpoint_path + +!!!! Dummy `projections' block for guiding centres !!! +guiding_centres = T +begin projections + 10:s + 10:s +end projections + +!!! 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0.857142857142857 0.857142857142857 0.500000000000000 + 0.857142857142857 0.857142857142857 0.625000000000000 + 0.857142857142857 0.857142857142857 0.750000000000000 + 0.857142857142857 0.857142857142857 0.875000000000000 +end kpoints diff --git a/tests/data/lk99_liangsi_1/k000.wout b/tests/data/lk99_liangsi_1/k000.wout new file mode 100644 index 0000000..e189653 --- /dev/null +++ b/tests/data/lk99_liangsi_1/k000.wout @@ -0,0 +1,349 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | Wannier90 v2.0 Authors: | + | Arash A. Mostofi (Imperial College London) | + | Giovanni Pizzi (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Jonathan R. Yates (University of Oxford) | + | | + | Wannier90 Contributors: | + | Young-Su Lee (KIST, S. Korea) | + | Matthew Shelley (Imperial College London) | + | Nicolas Poilvert (Penn State University) | + | Raffaello Bianco (Paris 6 and CNRS) | + | Gabriele Sclauzero (ETH Zurich) | + | | + | Wannier77 Authors: | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | David Vanderbilt (Rutgers University) | + | | + | Please cite | + | | + | [ref] "Wannier90: A Tool for Obtaining Maximally | + | Localised Wannier Functions" | + | A. A. Mostofi, J. R. Yates, Y.-S. Lee, | + | I. Souza, D. Vanderbilt and N. Marzari | + | Comput. Phys. Commun. 178, 685 (2008) | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2015 | + | Arash A. Mostofi, Jonathan R. Yates, | + | Young-Su Lee, Giovanni Pizzi, Ivo Souza, | + | David Vanderbilt and Nicola Marzari | + | | + | Release: 2.0.1 2nd April 2015 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 7Aug2023 at 06:31:05 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 8.366282 -4.830275 0.000000 + a_2 0.000000 9.660550 0.000000 + a_3 0.000000 0.000000 7.226170 + + Unit Cell Volume: 584.03988 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 0.751013 0.000000 0.000000 + b_2 0.375506 0.650396 -0.000000 + b_3 -0.000000 0.000000 0.869504 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | 1 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | 2 1 0.89597 0.56707 0.24462 | 7.49597 1.15038 1.76764 | + | 3 1 0.43293 0.32891 0.24462 | 3.62204 1.08623 1.76764 | + | 4 1 0.67109 0.10403 0.24462 | 5.61456 -2.23661 1.76764 | + | 5 1 0.00000 0.00000 0.49107 | 0.00000 0.00000 3.54856 | + | 6 1 0.33333 0.66667 0.48609 | 2.78876 4.83028 3.51261 | + | 7 1 0.91501 0.33802 0.74595 | 7.65522 -1.15425 5.39034 | + | 8 1 0.66198 0.57698 0.74595 | 5.53828 2.37646 5.39034 | + | 9 1 0.42302 0.08499 0.74595 | 3.53907 -1.22221 5.39034 | + | 1 1 0.33333 0.66667 0.98543 | 2.78876 4.83028 7.12087 | + | 1 1 0.07598 0.36688 0.22452 | 0.63568 3.17724 1.62240 | + | 1 1 0.63312 0.70910 0.22452 | 5.29687 3.79217 1.62240 | + | 1 1 0.29090 0.92402 0.22452 | 2.43373 7.52141 1.62240 | + | 1 1 0.04794 0.72534 0.75413 | 0.40109 6.77566 5.44946 | + | 1 1 0.27466 0.32260 0.75413 | 2.29784 1.78980 5.44946 | + | 1 1 0.67740 0.95206 0.75413 | 5.66735 5.92537 5.44946 | + | 1 1 0.96150 0.37895 0.08211 | 8.04414 -0.98339 0.59331 | + | 1 1 0.62105 0.58254 0.08211 | 5.19585 2.62785 0.59331 | + | 1 1 0.41746 0.03850 0.08211 | 3.49257 -1.64446 0.59331 | + | 2 1 0.25233 0.47061 0.16235 | 2.11107 3.32754 1.17320 | + | 2 1 0.52939 0.78172 0.16235 | 4.42901 4.99474 1.17320 | + | 2 1 0.21828 0.74767 0.16235 | 1.82620 6.16854 1.17320 | + | 2 1 0.81080 0.84319 0.24545 | 6.78337 4.22933 1.77369 | + | 2 1 0.15681 0.96761 0.24545 | 1.31189 8.59018 1.77369 | + | 2 1 0.03239 0.18920 0.24545 | 0.27102 1.67132 1.77369 | + | 2 1 0.04939 0.42855 0.41328 | 0.41323 3.90150 2.98640 | + | 2 1 0.57145 0.62084 0.41328 | 4.78087 3.23740 2.98640 | + | 2 1 0.37916 0.95061 0.41328 | 3.17218 7.35193 2.98640 | + | 2 1 0.95030 0.68878 0.57238 | 7.95045 2.06378 4.13612 | + | 3 1 0.31122 0.26152 0.57238 | 2.60377 1.02312 4.13612 | + | 3 1 0.73848 0.04970 0.57238 | 6.17834 -3.08690 4.13612 | + | 3 1 0.36085 0.50796 0.76433 | 3.01898 3.16413 5.52321 | + | 3 1 0.49204 0.85289 0.76433 | 4.11657 5.86272 5.52321 | + | 3 1 0.14711 0.63915 0.76433 | 1.23073 5.46397 5.52321 | + | 3 1 0.15937 0.91118 0.76609 | 1.33330 8.03275 5.53592 | + | 3 1 0.08882 0.24818 0.76609 | 0.74307 1.96857 5.53592 | + | 3 1 0.75182 0.84063 0.76609 | 6.28992 4.48951 5.53592 | + | 3 1 0.92391 0.67347 0.91326 | 7.72972 2.04329 6.59938 | + | 3 1 0.32653 0.25045 0.91326 | 2.73188 0.84221 6.59938 | + | 4 1 0.74955 0.07609 0.91326 | 6.27097 -2.88550 6.59938 | + | 4 1 0.66667 0.33333 0.29899 | 5.57752 0.00000 2.16055 | + *----------------------------------------------------------------------------* + + ------------ + K-POINT GRID + ------------ + + Grid size = 7 x 7 x 8 Total points = 392 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 2 | + | Number of input Bloch states : 2 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 10000 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : 3 | + | Iterations between writing output : 100 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : T | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : T | + | Use phases for initial projections : F | + | Iterations before starting guiding centres: 0 | + | Iterations between using guiding centres : 1 | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting Fermi surface : T | + | Number of plotting points (along b_1) : 50 | + | Plotting format : xcrysden | + *----------------------------------------------------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 7 | + | Divisions along first K-path section : 300 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: G 0.000 0.000 0.000 To: M 0.500 -0.500 0.000 | + | From: M 0.500 -0.500 0.000 To: K 0.667 -0.333 0.000 | + | From: K 0.667 -0.333 0.000 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: A 0.000 0.000 0.500 | + | From: A 0.000 0.000 0.500 To: L 0.500 -0.500 0.500 | + | From: L 0.500 -0.500 0.500 To: H 0.667 -0.333 0.500 | + | From: H 0.667 -0.333 0.500 To: A 0.000 0.000 0.500 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.028 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.107288 6 | + | 2 0.108688 2 | + | 3 0.152721 12 | + | 4 0.185827 6 | + | 5 0.214575 6 | + | 6 0.215279 12 | + | 7 0.217376 2 | + | 8 0.240532 12 | + | 9 0.242411 12 | + | 10 0.283856 12 | + | 11 0.285979 12 | + | 12 0.303953 24 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1, 2 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 6 | + | 2 2 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 0.053644 0.092914 0.000000 28.958766 | + | 2 0.107288 0.000000 0.000000 28.958766 | + | 3 -0.053644 -0.092914 0.000000 28.958766 | + | 4 0.053644 -0.092914 0.000000 28.958766 | + | 5 -0.107288 0.000000 0.000000 28.958766 | + | 6 -0.053644 0.092914 0.000000 28.958766 | + | 7 0.000000 0.000000 0.108688 42.325936 | + | 8 0.000000 0.000000 -0.108688 42.325936 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 0.053644 0.092914 0.000000 | + | 2 0.107288 0.000000 0.000000 | + | 3 0.053644 -0.092914 0.000000 | + | 4 0.000000 0.000000 0.108688 | + +----------------------------------------------------------------------------+ + + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Wannierise: 0.87 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + Time to get kmesh 0.652 (sec) + + Reading overlaps from k000.mmn : blebleble + + Reading projections from k000.amn : blebleble + + Time to read overlaps 0.040 (sec) + + Writing checkpoint file k000.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( 3.176859, 5.086575, 7.516859 ) 8.48502060 + WF centre and spread 2 ( 2.401703, 4.574920, 7.516859 ) 8.48428253 + Sum of centres and spreads ( 5.578562, 9.661495, 15.033719 ) 16.96930313 + + 0 0.170E+02 0.0000000000 16.9693024092 0.72 <-- CONV + O_D= 0.3390287 O_OD= 0.6971141 O_TOT= 16.9693024 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( 3.176724, 5.086712, 7.516907 ) 8.47078532 + WF centre and spread 2 ( 2.401848, 4.574778, 7.516894 ) 8.47204985 + Sum of centres and spreads ( 5.578572, 9.661490, 15.033801 ) 16.94283517 + + 1 -0.265E-01 0.2151304013 16.9428344482 0.73 <-- CONV + O_D= 0.3180817 O_OD= 0.6915932 O_TOT= 16.9428344 <-- SPRD + Delta: O_D= -0.2094698E-01 O_OD= -0.5520977E-02 O_TOT= -0.2646796E-01 <-- DLTA + ------------------------------------------------------------------------------ + + <<< Delta < 1.000E-10 over 3 iterations >>> + <<< Wannierisation convergence criteria satisfied >>> + + Final State + WF centre and spread 1 ( 3.176560, 5.087064, 7.516938 ) 8.46045406 + WF centre and spread 2 ( 2.401945, 4.574512, 7.516899 ) 8.46368813 + Sum of centres and spreads ( 5.578506, 9.661576, 15.033837 ) 16.92414219 + + Spreads (Ang^2) Omega I = 15.933159609 + ================ Omega D = 0.302788812 + Omega OD = 0.688193044 + Final Spread (Ang^2) Omega Total = 16.924141465 + ------------------------------------------------------------------------------ + + Wannier centres written to file k000_centres.xyz + Time for wannierise 0.217 (sec) + + Writing checkpoint file k000.chk... done + + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 0.180 (sec) + + + Calculating Fermi surface + + Time to calculate interpolated Fermi surface 11.320 (sec) + + Time for plotting 11.541 (sec) + Total Execution Time 12.480 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.652| + |overlap: read : 1 0.040| + |wann: main : 1 0.217| + |plot: main : 1 11.541| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/tests/data/lk99_liangsi_1/k000_band.dat b/tests/data/lk99_liangsi_1/k000_band.dat new file mode 100644 index 0000000..b5201c1 --- /dev/null +++ b/tests/data/lk99_liangsi_1/k000_band.dat @@ -0,0 +1,3974 @@ + 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