mirror of
https://github.com/triqs/dft_tools
synced 2025-01-03 10:05:49 +01:00
Updated W90 converter: bug fixes for SOC, code restructured, more tests for add_lambda and bloch_basis
This commit is contained in:
mmerkel
Alexander Hampel
parent
50e50da931
commit
0b72ad7fce
@ -34,7 +34,7 @@ Once these two files are available, one can use the converter as follows::
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Converter.convert_dft_input()
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The converter input :file:`seedname.inp` is a simple text file with
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the following format (do not use the text/comments in your input file):
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the following format:
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.. literalinclude:: images_scripts/LaVO3_w90.inp
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@ -102,6 +102,11 @@ The coupling strength can be specified as ``add_lambda = [lambda_x, lambda_y, la
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representative of the orbital coupling terms perpendicular to :math:`[x, y, z]` i.e. :math:`[d_{yz}, d_{xz}, d_{xy}]`,
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respectively. Note that it is required to have ``SO=0`` and ``SP=1``.
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For spin-orbit coupled systems (from DFT or with the add_lambda parameter),
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the orbitals are resorted internally by the converter to the triqs order so, e.g.,
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the order from above would become
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:math:`d_{xz,\uparrow}, d_{xz,\downarrow}, d_{yz,\uparrow}, d_{yz,\downarrow}, d_{xy,\uparrow}, d_{xy,\downarrow}`.
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Band mode
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----------------
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@ -151,6 +156,9 @@ so far tests have not shown any issue, but one must be careful in those cases
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(the converter will print a warning message and turns off the use of rotation matrices,
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which leads to an incorrect mapping between equivalent correlated shells).
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Note that in the case of spin-orbit coupling, these rotation matrices in general
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mix spin and orbital components.
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Current limitations
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----------------------------------------------
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@ -159,6 +167,6 @@ The current implementation of the Wannier90 Converter has some limitations:
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* Since :program:`wannier90` does not make use of symmetries (symmetry-reduction
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of the :math:`\mathbf{k}`-point grid is not possible), the converter always
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sets ``symm_op=0`` (see the :ref:`hdfstructure` section).
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* The spin-polarized case (``SP=1``) is not yet tested.
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* The spin-polarized case (``SP=1``) is neither completely implemented nor tested.
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* ``proj_mat_all`` are not used, so there are no projectors onto the
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uncorrelated orbitals for now.
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File diff suppressed because it is too large
Load Diff
@ -5,7 +5,7 @@ foreach(file ${all_h5_ref_files})
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endforeach()
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# Copy other files
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FILE(COPY SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk LaVO3-Pnma_hr.dat LaVO3-Pnma.inp LaVO3-Pnma_ef_hr.dat LaVO3-Pnma_ef.inp LaVO3-Pbnm.inp LaVO3-Pbnm_hr.dat EFERMI.OUT EIGVAL.OUT GEOMETRY.OUT KPOINTS.OUT LATTICE.OUT PROJ.OUT SYMCRYS.OUT WANPROJ_L02_S03_A0001.OUT DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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FILE(COPY SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk w90_convert EFERMI.OUT EIGVAL.OUT GEOMETRY.OUT KPOINTS.OUT LATTICE.OUT PROJ.OUT SYMCRYS.OUT WANPROJ_L02_S03_A0001.OUT DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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# List of all tests
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@ -1,7 +0,0 @@
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0 3 3 2
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8.0
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4
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0 0 2 3 0 0
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1 0 2 3 0 0
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2 0 2 3 0 0
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3 0 2 3 0 0
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@ -49,7 +49,7 @@ for orb in range(SK.n_corr_shells):
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assert_arrays_are_close(t_solver_eal[orb][block],np.identity(3), precision=1e-6)
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assert_arrays_are_close(t_solver_dm[orb][block],np.identity(3), precision=1e-6)
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SK = SumkDFT(hdf_file = 'w90_convert_wannier.ref.h5', use_dft_blocks=True)
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SK = SumkDFT(hdf_file = 'w90_convert/LaVO3-Pnma_wannier.ref.h5', use_dft_blocks=True)
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t_sumk_eal, t_solver_eal, t_sumk_dm, t_solver_dm = call_diagonalize(SK)
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@ -1,25 +0,0 @@
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import unittest
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import numpy as np
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import sys
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sys.path.insert(1, '../python/converters/')
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from triqs_dft_tools.converters.wannier90 import Wannier90Converter
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from triqs_dft_tools import SumkDFT
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class test_w90_conv(unittest.TestCase):
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def test_hopping(self):
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conv1 = Wannier90Converter(seedname='LaVO3-Pnma')
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conv1.convert_dft_input()
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SK1 = SumkDFT(hdf_file='LaVO3-Pnma.h5')
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conv2 = Wannier90Converter(seedname='LaVO3-Pnma_ef')
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conv2.convert_dft_input()
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SK2 = SumkDFT(hdf_file='LaVO3-Pnma_ef.h5')
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for ik in range(SK1.n_k):
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self.assertTrue(np.all(SK1.hopping[ik,0] - conv2.fermi_energy*np.identity(SK1.n_orbitals[ik][0]) - SK2.hopping[ik,0] < 1e-12))
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if __name__ == '__main__':
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unittest.main()
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@ -21,23 +21,133 @@
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################################################################################
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from triqs_dft_tools.converters import *
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from h5 import *
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from triqs.utility.h5diff import h5diff
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import triqs.utility.mpi as mpi
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import os
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import sys
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from triqs_dft_tools.converters import Wannier90Converter
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from triqs_dft_tools import SumkDFT
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from triqs.utility import h5diff
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from triqs.utility import mpi
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from h5 import HDFArchive
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def custom_h5diff(filename1, filename2):
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"""
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Compares the dft_input section of two h5 archives, omitting the rot_mat.
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This is useful if there are degenerate eigenvalues where the rot_mat ends
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up depending on the diagonalization algorithm.
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"""
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with HDFArchive(filename1, 'r') as out, HDFArchive(filename2, 'r') as ref:
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key = 'dft_input'
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a = out[key]
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b = ref[key]
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if sorted(list(a.keys())) != sorted(list(b.keys())):
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h5diff.failures.append('Two archive groups \'%s\' with different keys \n %s \n vs\n %s'%(key,list(a.keys()), list(b.keys())))
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for k in a.keys():
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# We cannot compare the rot_mats here because of degeneracies from TR symmetry
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if k == 'rot_mat':
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continue
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h5diff.compare(key + '/'+ k, a[k], b[k], 2, 1e-6)
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if h5diff.failures:
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print('-'*50, file=sys.stderr )
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print('-'*20 + ' FAILED ' + '-'*20, file=sys.stderr)
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print('-'*50, file=sys.stderr)
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for x in h5diff.failures:
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print(x, file=sys.stderr)
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print('-'*50, file=sys.stderr)
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raise RuntimeError('FAILED')
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subfolder = 'w90_convert/'
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# --------------------- LaVO3 tests, four correlated sites, one impurity ---------------------
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# test rot_mat_type='hloc_diag'
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Converter = Wannier90Converter(seedname='LaVO3-Pbnm',hdf_filename='w90_convert_hloc_diag.out.h5', rot_mat_type='hloc_diag')
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Converter.convert_dft_input()
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seedname = subfolder+'LaVO3-Pbnm'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_hloc_diag.out.h5',
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rot_mat_type='hloc_diag')
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff("w90_convert_hloc_diag.out.h5","w90_convert_hloc_diag.ref.h5")
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h5diff.h5diff(seedname+'_hloc_diag.out.h5', seedname+'_hloc_diag.ref.h5')
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# test rot_mat_type='wannier'
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Converter = Wannier90Converter(seedname='LaVO3-Pnma',hdf_filename='w90_convert_wannier.out.h5', rot_mat_type='wannier')
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Converter.convert_dft_input()
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seedname = subfolder+'LaVO3-Pnma'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_wannier.out.h5',
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rot_mat_type='wannier')
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff("w90_convert_wannier.out.h5","w90_convert_wannier.ref.h5")
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h5diff.h5diff(seedname+'_wannier.out.h5', seedname+'_wannier.ref.h5')
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# test add_lambda
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seedname = subfolder+'LaVO3-Pnma'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_lambda.out.h5',
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rot_mat_type='wannier', add_lambda=(.2, .2, .2))
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converter.convert_dft_input()
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if mpi.is_master_node():
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custom_h5diff(seedname+'_lambda.out.h5', seedname+'_lambda.ref.h5')
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# --------------------- Collinear SrVO3 tests, two correlated sites (V t2g and V eg)
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# and uncorrelated orbitals (O p), two impurities ---------------------
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# test svo, bloch_basis False
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seedname = subfolder+'SrVO3_col'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_wannierbasis.out.h5',
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rot_mat_type='hloc_diag', bloch_basis=False)
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'_wannierbasis.out.h5', seedname+'_wannierbasis.ref.h5')
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# test svo, bloch_basis True
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if mpi.is_master_node():
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os.rename(seedname + '.OUTCAR', subfolder + 'OUTCAR')
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os.rename(seedname + '.LOCPROJ', subfolder + 'LOCPROJ')
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mpi.barrier()
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try:
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_blochbasis.out.h5',
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rot_mat_type='hloc_diag', bloch_basis=True)
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converter.convert_dft_input()
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fermi_energy = converter.fermi_energy
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finally:
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if mpi.is_master_node():
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os.rename(subfolder + 'OUTCAR', seedname + '.OUTCAR')
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os.rename(subfolder + 'LOCPROJ', seedname + '.LOCPROJ')
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'_blochbasis.out.h5', seedname+'_blochbasis.ref.h5')
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# Compares effective atomic levels between wannier and bloch basis
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sum_k_wannier = SumkDFT(seedname+'_wannierbasis.out.h5')
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eff_levels_wannier = sum_k_wannier.eff_atomic_levels()
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sum_k_bloch = SumkDFT(seedname+'_blochbasis.out.h5')
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sum_k_bloch.set_mu(-fermi_energy)
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eff_levels_bloch = sum_k_bloch.eff_atomic_levels()
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h5diff.compare('', eff_levels_wannier, eff_levels_bloch, 0, 1e-5)
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if h5diff.failures :
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print('-'*50, file=sys.stderr)
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print('-'*20 + ' FAILED ' + '-'*20, file=sys.stderr)
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print('-'*50, file=sys.stderr)
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for x in h5diff.failures:
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print(x, file=sys.stderr)
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print('-'*50, file=sys.stderr)
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raise RuntimeError('FAILED')
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# --------------------- Collinear SrVO3 tests, one correlated site and uncorrelated orbitals, one impurity ---------------------
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# test SVO, bloch_basis False and add_lambda
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seedname = subfolder+'SrVO3_t2g_col'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_lambda.out.h5',
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rot_mat_type='wannier', bloch_basis=False, add_lambda=(.3, .3, .3))
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'_lambda.out.h5', seedname+'_lambda.ref.h5')
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# --------------------- SOC SrVO3 tests, one correlated site and uncorrelated orbitals, one impurity ---------------------
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seedname = subfolder+'SrVO3_soc'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'.out.h5',
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rot_mat_type='wannier', bloch_basis=False)
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'.out.h5', seedname+'.ref.h5')
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7
test/python/w90_convert/LaVO3-Pbnm.inp
Normal file
7
test/python/w90_convert/LaVO3-Pbnm.inp
Normal file
@ -0,0 +1,7 @@
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0 3 3 2 # specification of the k-mesh
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8.0 # electron density
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4 # number of atoms
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0 0 2 3 0 0 # atom, sort, l, dim, SO, irep
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1 0 2 3 0 0 # atom, sort, l, dim, SO, irep
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2 0 2 3 0 0 # atom, sort, l, dim, SO, irep
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3 0 2 3 0 0 # atom, sort, l, dim, SO, irep
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BIN
test/python/w90_convert/LaVO3-Pbnm_hloc_diag.ref.h5
Normal file
BIN
test/python/w90_convert/LaVO3-Pbnm_hloc_diag.ref.h5
Normal file
Binary file not shown.
BIN
test/python/w90_convert/LaVO3-Pnma_lambda.ref.h5
Normal file
BIN
test/python/w90_convert/LaVO3-Pnma_lambda.ref.h5
Normal file
Binary file not shown.
Binary file not shown.
69987
test/python/w90_convert/SrVO3_col.LOCPROJ
Executable file
69987
test/python/w90_convert/SrVO3_col.LOCPROJ
Executable file
File diff suppressed because it is too large
Load Diff
6640
test/python/w90_convert/SrVO3_col.OUTCAR
Executable file
6640
test/python/w90_convert/SrVO3_col.OUTCAR
Executable file
File diff suppressed because it is too large
Load Diff
18225
test/python/w90_convert/SrVO3_col.eig
Executable file
18225
test/python/w90_convert/SrVO3_col.eig
Executable file
File diff suppressed because it is too large
Load Diff
5
test/python/w90_convert/SrVO3_col.inp
Normal file
5
test/python/w90_convert/SrVO3_col.inp
Normal file
@ -0,0 +1,5 @@
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-1
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1.0
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2
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0 0 2 3 0 0
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1 1 2 2 0 0
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5169
test/python/w90_convert/SrVO3_col.nnkp
Executable file
5169
test/python/w90_convert/SrVO3_col.nnkp
Executable file
File diff suppressed because it is too large
Load Diff
590
test/python/w90_convert/SrVO3_col.wout
Executable file
590
test/python/w90_convert/SrVO3_col.wout
Executable file
@ -0,0 +1,590 @@
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+---------------------------------------------------+
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| |
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| WANNIER90 |
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| |
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+---------------------------------------------------+
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| |
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| Welcome to the Maximally-Localized |
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| Generalized Wannier Functions code |
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| http://www.wannier.org |
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| |
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| |
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| Wannier90 Developer Group: |
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| Giovanni Pizzi (EPFL) |
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| Valerio Vitale (Cambridge) |
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| David Vanderbilt (Rutgers University) |
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| Nicola Marzari (EPFL) |
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| Ivo Souza (Universidad del Pais Vasco) |
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| Arash A. Mostofi (Imperial College London) |
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| Jonathan R. Yates (University of Oxford) |
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| |
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| For the full list of Wannier90 3.x authors, |
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| please check the code documentation and the |
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| README on the GitHub page of the code |
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| |
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| |
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| Please cite |
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| |
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| [ref] "Wannier90 as a community code: |
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| new features and applications", |
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| G. Pizzi et al., J. Phys. Cond. Matt. 32, |
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| 165902 (2020). |
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| http://doi.org/10.1088/1361-648X/ab51ff |
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| |
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| in any publications arising from the use of |
|
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| this code. For the method please cite |
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| |
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| [ref] "Maximally Localized Generalised Wannier |
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| Functions for Composite Energy Bands" |
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| N. Marzari and D. Vanderbilt |
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| Phys. Rev. B 56 12847 (1997) |
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| |
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| [ref] "Maximally Localized Wannier Functions |
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| for Entangled Energy Bands" |
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| I. Souza, N. Marzari and D. Vanderbilt |
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| Phys. Rev. B 65 035109 (2001) |
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| |
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| |
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| Copyright (c) 1996-2020 |
|
||||
| The Wannier90 Developer Group and |
|
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| individual contributors |
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| |
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| Release: 3.1.0 5th March 2020 |
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| |
|
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| 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. |
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| |
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+---------------------------------------------------+
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| Execution started on 6Jan2022 at 14:50:16 |
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+---------------------------------------------------+
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******************************************************************************
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* -> Using CODATA 2006 constant values *
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* (http://physics.nist.gov/cuu/Constants/index.html) *
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* -> Using Bohr value from CODATA *
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******************************************************************************
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Running in serial (with serial executable)
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------
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SYSTEM
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------
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Lattice Vectors (Ang)
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a_1 3.770000 0.000000 0.000000
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a_2 0.000000 3.842090 0.000000
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a_3 0.000000 0.000000 3.960000
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Unit Cell Volume: 57.35933 (Ang^3)
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Reciprocal-Space Vectors (Ang^-1)
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b_1 1.666627 0.000000 0.000000
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b_2 0.000000 1.635356 0.000000
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b_3 0.000000 0.000000 1.586663
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*----------------------------------------------------------------------------*
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| Site Fractional Coordinate Cartesian Coordinate (Ang) |
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+----------------------------------------------------------------------------+
|
||||
| Sr 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
|
||||
| V 1 0.50000 0.50000 0.50000 | 1.88500 1.92104 1.98000 |
|
||||
| O 1 0.50000 0.50000 0.00000 | 1.88500 1.92104 0.00000 |
|
||||
| O 2 0.00000 0.50000 0.50000 | 0.00000 1.92104 1.98000 |
|
||||
| O 3 0.50000 0.00000 0.50000 | 1.88500 0.00000 1.98000 |
|
||||
*----------------------------------------------------------------------------*
|
||||
------------
|
||||
K-POINT GRID
|
||||
------------
|
||||
|
||||
Grid size = 9 x 9 x 9 Total points = 729
|
||||
|
||||
|
||||
*---------------------------------- MAIN ------------------------------------*
|
||||
| Number of Wannier Functions : 14 |
|
||||
| Number of Objective Wannier Functions : 14 |
|
||||
| Number of input Bloch states : 25 |
|
||||
| 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 : 0 |
|
||||
| Number of CG steps before reset : 5 |
|
||||
| Trial step length for line search : 2.000 |
|
||||
| Convergence tolerence : 0.100E-08 |
|
||||
| Convergence window : 10 |
|
||||
| Iterations between writing output : 1 |
|
||||
| Iterations between backing up to disk : 100 |
|
||||
| Write r^2_nm to file : F |
|
||||
| Write xyz WF centres to file : F |
|
||||
| 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 |
|
||||
*----------------------------------------------------------------------------*
|
||||
*------------------------------- DISENTANGLE --------------------------------*
|
||||
| Using band disentanglement : T |
|
||||
| Total number of iterations : 2000 |
|
||||
| Mixing ratio : 0.500 |
|
||||
| Convergence tolerence : 1.000E-09 |
|
||||
| Convergence window : 10 |
|
||||
*----------------------------------------------------------------------------*
|
||||
*-------------------------------- PLOTTING ----------------------------------*
|
||||
| Plotting interpolated bandstructure : T |
|
||||
| Number of K-path sections : 3 |
|
||||
| Divisions along first K-path section : 40 |
|
||||
| Output format : gnuplot |
|
||||
| Output mode : s-k |
|
||||
*----------------------------------------------------------------------------*
|
||||
| K-space path sections: |
|
||||
| From: G 0.000 0.000 0.000 To: X 0.000 0.500 0.000 |
|
||||
| From: X 0.000 0.500 0.000 To: M 0.500 0.500 0.000 |
|
||||
| From: M 0.500 0.500 0.000 To: G 0.000 0.000 0.000 |
|
||||
*----------------------------------------------------------------------------*
|
||||
| Plotting Hamiltonian in WF basis : T |
|
||||
*----------------------------------------------------------------------------*
|
||||
Time to read parameters 0.120 (sec)
|
||||
|
||||
*---------------------------------- K-MESH ----------------------------------*
|
||||
+----------------------------------------------------------------------------+
|
||||
| Distance to Nearest-Neighbour Shells |
|
||||
| ------------------------------------ |
|
||||
| Shell Distance (Ang^-1) Multiplicity |
|
||||
| ----- ----------------- ------------ |
|
||||
| 1 0.176296 2 |
|
||||
| 2 0.181706 2 |
|
||||
| 3 0.185181 2 |
|
||||
| 4 0.253175 4 |
|
||||
| 5 0.255680 4 |
|
||||
| 6 0.259440 4 |
|
||||
| 7 0.313671 8 |
|
||||
| 8 0.352592 2 |
|
||||
| 9 0.363412 2 |
|
||||
| 10 0.370362 2 |
|
||||
| 11 0.396659 4 |
|
||||
| 12 0.398262 4 |
|
||||
| 13 0.403917 4 |
|
||||
| 14 0.407873 4 |
|
||||
| 15 0.410180 4 |
|
||||
| 16 0.412535 4 |
|
||||
| 17 0.437756 8 |
|
||||
| 18 0.444343 8 |
|
||||
| 19 0.448626 8 |
|
||||
| 20 0.506349 4 |
|
||||
| 21 0.511360 4 |
|
||||
| 22 0.518880 4 |
|
||||
| 23 0.528888 2 |
|
||||
| 24 0.539149 8 |
|
||||
| 25 0.542684 8 |
|
||||
| 26 0.545119 2 |
|
||||
| 27 0.548012 8 |
|
||||
| 28 0.555542 2 |
|
||||
| 29 0.559231 4 |
|
||||
| 30 0.560370 4 |
|
||||
| 31 0.572918 4 |
|
||||
| 32 0.575714 4 |
|
||||
| 33 0.582844 4 |
|
||||
| 34 0.584504 4 |
|
||||
| 35 0.589094 8 |
|
||||
| 36 0.602102 8 |
|
||||
+----------------------------------------------------------------------------+
|
||||
| The b-vectors are chosen automatically |
|
||||
| The following shells are used: 1, 2, 3 |
|
||||
+----------------------------------------------------------------------------+
|
||||
| Shell # Nearest-Neighbours |
|
||||
| ----- -------------------- |
|
||||
| 1 2 |
|
||||
| 2 2 |
|
||||
| 3 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 0.000000 0.000000 0.176296 16.087393 |
|
||||
| 2 0.000000 0.000000 -0.176296 16.087393 |
|
||||
| 3 0.000000 0.181706 0.000000 15.143643 |
|
||||
| 4 0.000000 -0.181706 0.000000 15.143643 |
|
||||
| 5 0.185181 0.000000 0.000000 14.580687 |
|
||||
| 6 -0.185181 0.000000 0.000000 14.580687 |
|
||||
+----------------------------------------------------------------------------+
|
||||
| b_k Directions (Ang^-1) |
|
||||
| ----------------------- |
|
||||
| No. x y z |
|
||||
| --- -------------------------------- |
|
||||
| 1 0.000000 0.000000 0.176296 |
|
||||
| 2 0.000000 0.181706 0.000000 |
|
||||
| 3 0.185181 0.000000 0.000000 |
|
||||
+----------------------------------------------------------------------------+
|
||||
|
||||
Time to get kmesh 6.044 (sec)
|
||||
*============================================================================*
|
||||
| MEMORY ESTIMATE |
|
||||
| Maximum RAM allocated during each phase of the calculation |
|
||||
*============================================================================*
|
||||
| Disentanglement 66.29 Mb |
|
||||
| Wannierise: 41.50 Mb |
|
||||
| plot_wannier: 41.50 Mb |
|
||||
*----------------------------------------------------------------------------*
|
||||
|
||||
Starting a new Wannier90 calculation ...
|
||||
|
||||
|
||||
Reading overlaps from wannier90.mmn : File generated by VASP: SrVO3
|
||||
|
||||
Reading projections from wannier90.amn : File generated by VASP: SrVO3
|
||||
|
||||
Time to read overlaps 5.884 (sec)
|
||||
|
||||
*------------------------------- DISENTANGLE --------------------------------*
|
||||
+----------------------------------------------------------------------------+
|
||||
| Energy Windows |
|
||||
| --------------- |
|
||||
| Outer: -2.00000 to 12.00000 (eV) |
|
||||
| No frozen states were specified |
|
||||
+----------------------------------------------------------------------------+
|
||||
Number of target bands to extract: 14
|
||||
|
||||
Unitarised projection of Wannier functions
|
||||
------------------------------------------
|
||||
A_mn = <psi_m|g_n> --> S = A.A^+ --> U = S^-1/2.A
|
||||
In dis_project... done
|
||||
No inner window (linner = F)
|
||||
|
||||
Extraction of optimally-connected subspace
|
||||
------------------------------------------
|
||||
+---------------------------------------------------------------------+<-- DIS
|
||||
| Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS
|
||||
+---------------------------------------------------------------------+<-- DIS
|
||||
1 15.93924611 14.62720377 8.970E-02 0.00 <-- DIS
|
||||
2 15.21032294 14.07683318 8.052E-02 0.16 <-- DIS
|
||||
3 14.58517569 13.62942046 7.012E-02 0.31 <-- DIS
|
||||
4 14.05856816 13.25530711 6.060E-02 0.46 <-- DIS
|
||||
5 13.61595469 12.94038601 5.221E-02 0.61 <-- DIS
|
||||
6 13.24355522 12.67423393 4.492E-02 0.76 <-- DIS
|
||||
7 12.92956041 12.44856316 3.864E-02 0.91 <-- DIS
|
||||
8 12.66412663 12.25662658 3.325E-02 1.05 <-- DIS
|
||||
9 12.43911622 12.09287782 2.863E-02 1.20 <-- DIS
|
||||
10 12.24781364 11.95273812 2.469E-02 1.35 <-- DIS
|
||||
11 12.08467494 11.83241952 2.132E-02 1.50 <-- DIS
|
||||
12 11.94511893 11.72878387 1.844E-02 1.65 <-- DIS
|
||||
13 11.82535580 11.63922798 1.599E-02 1.80 <-- DIS
|
||||
14 11.72224659 11.56158920 1.390E-02 1.94 <-- DIS
|
||||
15 11.63318792 11.49406772 1.210E-02 2.10 <-- DIS
|
||||
16 11.55601727 11.43516264 1.057E-02 2.26 <-- DIS
|
||||
17 11.48893517 11.38361941 9.252E-03 2.40 <-- DIS
|
||||
18 11.43044118 11.33838674 8.119E-03 2.54 <-- DIS
|
||||
19 11.37928139 11.29858121 7.143E-03 2.69 <-- DIS
|
||||
20 11.33440531 11.26345834 6.299E-03 2.83 <-- DIS
|
||||
21 11.29493050 11.23238875 5.568E-03 2.98 <-- DIS
|
||||
22 11.26011355 11.20483875 4.933E-03 3.12 <-- DIS
|
||||
23 11.22932631 11.18035430 4.380E-03 3.27 <-- DIS
|
||||
24 11.20203638 11.15854789 3.897E-03 3.41 <-- DIS
|
||||
25 11.17779106 11.13908768 3.475E-03 3.56 <-- DIS
|
||||
26 11.15620417 11.12168860 3.103E-03 3.70 <-- DIS
|
||||
27 11.13694524 11.10610498 2.777E-03 3.85 <-- DIS
|
||||
28 11.11973051 11.09212442 2.489E-03 3.99 <-- DIS
|
||||
29 11.10431556 11.07956270 2.234E-03 4.14 <-- DIS
|
||||
30 11.09048923 11.06825962 2.008E-03 4.28 <-- DIS
|
||||
31 11.07806846 11.05807541 1.808E-03 4.43 <-- DIS
|
||||
32 11.06689411 11.04888780 1.630E-03 4.57 <-- DIS
|
||||
33 11.05682743 11.04058954 1.471E-03 4.72 <-- DIS
|
||||
34 11.04774711 11.03308634 1.329E-03 4.86 <-- DIS
|
||||
35 11.03954678 11.02629506 1.202E-03 5.01 <-- DIS
|
||||
36 11.03213294 11.02014225 1.088E-03 5.15 <-- DIS
|
||||
37 11.02542320 11.01456286 9.860E-04 5.30 <-- DIS
|
||||
38 11.01934479 11.00949917 8.943E-04 5.44 <-- DIS
|
||||
39 11.01383330 11.00489986 8.118E-04 5.59 <-- DIS
|
||||
40 11.00883159 11.00071923 7.374E-04 5.73 <-- DIS
|
||||
41 11.00428885 10.99691647 6.704E-04 5.88 <-- DIS
|
||||
42 11.00015986 10.99345514 6.099E-04 6.02 <-- DIS
|
||||
43 10.99640426 10.99030259 5.552E-04 6.17 <-- DIS
|
||||
44 10.99298599 10.98742958 5.057E-04 6.31 <-- DIS
|
||||
45 10.98987278 10.98480982 4.609E-04 6.46 <-- DIS
|
||||
46 10.98703571 10.98241972 4.203E-04 6.60 <-- DIS
|
||||
47 10.98444880 10.98023804 3.835E-04 6.75 <-- DIS
|
||||
48 10.98208873 10.97824562 3.501E-04 6.90 <-- DIS
|
||||
49 10.97993450 10.97642520 3.197E-04 7.07 <-- DIS
|
||||
50 10.97796719 10.97476120 2.921E-04 7.22 <-- DIS
|
||||
51 10.97616975 10.97323954 2.670E-04 7.37 <-- DIS
|
||||
52 10.97452677 10.97184746 2.442E-04 7.51 <-- DIS
|
||||
53 10.97302434 10.97057344 2.234E-04 7.66 <-- DIS
|
||||
54 10.97164988 10.96940703 2.045E-04 7.81 <-- DIS
|
||||
55 10.97039199 10.96833875 1.872E-04 7.97 <-- DIS
|
||||
56 10.96924036 10.96736001 1.714E-04 8.12 <-- DIS
|
||||
57 10.96818562 10.96646300 1.571E-04 8.27 <-- DIS
|
||||
58 10.96721928 10.96564063 1.440E-04 8.41 <-- DIS
|
||||
59 10.96633365 10.96488645 1.320E-04 8.56 <-- DIS
|
||||
60 10.96552171 10.96419461 1.210E-04 8.71 <-- DIS
|
||||
61 10.96477710 10.96355976 1.110E-04 8.85 <-- DIS
|
||||
62 10.96409403 10.96297704 1.019E-04 9.00 <-- DIS
|
||||
63 10.96346723 10.96244202 9.352E-05 9.14 <-- DIS
|
||||
64 10.96289190 10.96195068 8.586E-05 9.29 <-- DIS
|
||||
65 10.96236368 10.96149933 7.885E-05 9.44 <-- DIS
|
||||
66 10.96187857 10.96108460 7.243E-05 9.58 <-- DIS
|
||||
67 10.96143294 10.96070344 6.656E-05 9.73 <-- DIS
|
||||
68 10.96102347 10.96035304 6.117E-05 9.88 <-- DIS
|
||||
69 10.96064714 10.96003086 5.623E-05 10.02 <-- DIS
|
||||
70 10.96030118 10.95973454 5.170E-05 10.17 <-- DIS
|
||||
71 10.95998308 10.95946195 4.755E-05 10.31 <-- DIS
|
||||
72 10.95969051 10.95921115 4.374E-05 10.46 <-- DIS
|
||||
73 10.95942138 10.95898033 4.025E-05 10.61 <-- DIS
|
||||
74 10.95917375 10.95876787 3.704E-05 10.75 <-- DIS
|
||||
75 10.95894586 10.95857227 3.409E-05 10.90 <-- DIS
|
||||
76 10.95873609 10.95839215 3.139E-05 11.04 <-- DIS
|
||||
77 10.95854296 10.95822626 2.890E-05 11.19 <-- DIS
|
||||
78 10.95836512 10.95807345 2.662E-05 11.34 <-- DIS
|
||||
79 10.95820132 10.95793266 2.452E-05 11.48 <-- DIS
|
||||
80 10.95805044 10.95780292 2.259E-05 11.63 <-- DIS
|
||||
81 10.95791143 10.95768334 2.082E-05 11.78 <-- DIS
|
||||
82 10.95778333 10.95757311 1.918E-05 11.92 <-- DIS
|
||||
83 10.95766526 10.95747149 1.768E-05 12.07 <-- DIS
|
||||
84 10.95755642 10.95737778 1.630E-05 12.21 <-- DIS
|
||||
85 10.95745608 10.95729136 1.503E-05 12.36 <-- DIS
|
||||
86 10.95736356 10.95721165 1.386E-05 12.51 <-- DIS
|
||||
87 10.95727823 10.95713811 1.279E-05 12.65 <-- DIS
|
||||
88 10.95719952 10.95707026 1.180E-05 12.80 <-- DIS
|
||||
89 10.95712691 10.95700765 1.088E-05 12.94 <-- DIS
|
||||
90 10.95705991 10.95694987 1.004E-05 13.10 <-- DIS
|
||||
91 10.95699809 10.95689653 9.269E-06 13.27 <-- DIS
|
||||
92 10.95694103 10.95684729 8.555E-06 13.41 <-- DIS
|
||||
93 10.95688837 10.95680184 7.898E-06 13.56 <-- DIS
|
||||
94 10.95683975 10.95675986 7.291E-06 13.71 <-- DIS
|
||||
95 10.95679486 10.95672109 6.733E-06 13.86 <-- DIS
|
||||
96 10.95675341 10.95668529 6.218E-06 14.00 <-- DIS
|
||||
97 10.95671514 10.95665222 5.743E-06 14.15 <-- DIS
|
||||
98 10.95667978 10.95662166 5.304E-06 14.30 <-- DIS
|
||||
99 10.95664712 10.95659344 4.900E-06 14.45 <-- DIS
|
||||
100 10.95661696 10.95656735 4.527E-06 14.60 <-- DIS
|
||||
101 10.95658908 10.95654325 4.183E-06 14.75 <-- DIS
|
||||
102 10.95656332 10.95652097 3.866E-06 14.89 <-- DIS
|
||||
103 10.95653952 10.95650038 3.573E-06 15.04 <-- DIS
|
||||
104 10.95651752 10.95648134 3.302E-06 15.19 <-- DIS
|
||||
105 10.95649719 10.95646374 3.053E-06 15.36 <-- DIS
|
||||
106 10.95647839 10.95644747 2.822E-06 15.50 <-- DIS
|
||||
107 10.95646101 10.95643242 2.609E-06 15.65 <-- DIS
|
||||
108 10.95644495 10.95641851 2.413E-06 15.79 <-- DIS
|
||||
109 10.95643009 10.95640564 2.231E-06 15.94 <-- DIS
|
||||
110 10.95641635 10.95639374 2.063E-06 16.08 <-- DIS
|
||||
111 10.95640364 10.95638273 1.908E-06 16.23 <-- DIS
|
||||
112 10.95639189 10.95637255 1.765E-06 16.38 <-- DIS
|
||||
113 10.95638102 10.95636313 1.633E-06 16.52 <-- DIS
|
||||
114 10.95637096 10.95635441 1.511E-06 16.67 <-- DIS
|
||||
115 10.95636166 10.95634634 1.398E-06 16.81 <-- DIS
|
||||
116 10.95635305 10.95633888 1.293E-06 16.96 <-- DIS
|
||||
117 10.95634508 10.95633197 1.197E-06 17.11 <-- DIS
|
||||
118 10.95633771 10.95632558 1.108E-06 17.25 <-- DIS
|
||||
119 10.95633089 10.95631966 1.025E-06 17.40 <-- DIS
|
||||
120 10.95632458 10.95631418 9.487E-07 17.54 <-- DIS
|
||||
121 10.95631874 10.95630911 8.782E-07 17.69 <-- DIS
|
||||
122 10.95631333 10.95630442 8.129E-07 17.84 <-- DIS
|
||||
123 10.95630832 10.95630008 7.525E-07 17.98 <-- DIS
|
||||
124 10.95630369 10.95629605 6.967E-07 18.13 <-- DIS
|
||||
125 10.95629939 10.95629233 6.451E-07 18.27 <-- DIS
|
||||
126 10.95629542 10.95628888 5.973E-07 18.42 <-- DIS
|
||||
127 10.95629174 10.95628568 5.531E-07 18.57 <-- DIS
|
||||
128 10.95628834 10.95628272 5.122E-07 18.71 <-- DIS
|
||||
129 10.95628518 10.95627998 4.743E-07 18.86 <-- DIS
|
||||
130 10.95628226 10.95627745 4.393E-07 19.00 <-- DIS
|
||||
131 10.95627955 10.95627510 4.069E-07 19.15 <-- DIS
|
||||
132 10.95627705 10.95627292 3.769E-07 19.30 <-- DIS
|
||||
133 10.95627473 10.95627090 3.491E-07 19.44 <-- DIS
|
||||
134 10.95627257 10.95626903 3.234E-07 19.59 <-- DIS
|
||||
135 10.95627058 10.95626730 2.996E-07 19.73 <-- DIS
|
||||
136 10.95626874 10.95626570 2.775E-07 19.88 <-- DIS
|
||||
137 10.95626703 10.95626421 2.571E-07 20.03 <-- DIS
|
||||
138 10.95626544 10.95626283 2.382E-07 20.17 <-- DIS
|
||||
139 10.95626398 10.95626156 2.207E-07 20.32 <-- DIS
|
||||
140 10.95626262 10.95626038 2.045E-07 20.46 <-- DIS
|
||||
141 10.95626136 10.95625928 1.895E-07 20.61 <-- DIS
|
||||
142 10.95626019 10.95625826 1.757E-07 20.76 <-- DIS
|
||||
143 10.95625911 10.95625732 1.628E-07 20.90 <-- DIS
|
||||
144 10.95625810 10.95625645 1.509E-07 21.05 <-- DIS
|
||||
145 10.95625717 10.95625564 1.398E-07 21.19 <-- DIS
|
||||
146 10.95625631 10.95625489 1.296E-07 21.34 <-- DIS
|
||||
147 10.95625551 10.95625420 1.201E-07 21.48 <-- DIS
|
||||
148 10.95625477 10.95625355 1.113E-07 21.63 <-- DIS
|
||||
149 10.95625409 10.95625296 1.032E-07 21.77 <-- DIS
|
||||
150 10.95625345 10.95625240 9.568E-08 21.92 <-- DIS
|
||||
151 10.95625286 10.95625189 8.870E-08 22.07 <-- DIS
|
||||
152 10.95625232 10.95625142 8.223E-08 22.21 <-- DIS
|
||||
153 10.95625181 10.95625097 7.624E-08 22.36 <-- DIS
|
||||
154 10.95625134 10.95625057 7.068E-08 22.50 <-- DIS
|
||||
155 10.95625090 10.95625019 6.553E-08 22.65 <-- DIS
|
||||
156 10.95625050 10.95624984 6.076E-08 22.80 <-- DIS
|
||||
157 10.95625013 10.95624951 5.634E-08 22.94 <-- DIS
|
||||
158 10.95624978 10.95624921 5.224E-08 23.09 <-- DIS
|
||||
159 10.95624946 10.95624893 4.844E-08 23.23 <-- DIS
|
||||
160 10.95624916 10.95624867 4.492E-08 23.38 <-- DIS
|
||||
161 10.95624888 10.95624843 4.166E-08 23.53 <-- DIS
|
||||
162 10.95624863 10.95624820 3.863E-08 23.67 <-- DIS
|
||||
163 10.95624839 10.95624799 3.583E-08 23.82 <-- DIS
|
||||
164 10.95624817 10.95624780 3.323E-08 23.96 <-- DIS
|
||||
165 10.95624796 10.95624762 3.082E-08 24.11 <-- DIS
|
||||
166 10.95624777 10.95624746 2.858E-08 24.25 <-- DIS
|
||||
167 10.95624760 10.95624731 2.651E-08 24.40 <-- DIS
|
||||
168 10.95624743 10.95624716 2.459E-08 24.55 <-- DIS
|
||||
169 10.95624728 10.95624703 2.281E-08 24.69 <-- DIS
|
||||
170 10.95624714 10.95624691 2.116E-08 24.84 <-- DIS
|
||||
171 10.95624701 10.95624680 1.962E-08 25.01 <-- DIS
|
||||
172 10.95624689 10.95624669 1.820E-08 25.15 <-- DIS
|
||||
173 10.95624678 10.95624659 1.689E-08 25.30 <-- DIS
|
||||
174 10.95624667 10.95624650 1.567E-08 25.44 <-- DIS
|
||||
175 10.95624658 10.95624642 1.453E-08 25.59 <-- DIS
|
||||
176 10.95624649 10.95624634 1.348E-08 25.73 <-- DIS
|
||||
177 10.95624640 10.95624627 1.251E-08 25.88 <-- DIS
|
||||
178 10.95624633 10.95624620 1.160E-08 26.03 <-- DIS
|
||||
179 10.95624626 10.95624614 1.077E-08 26.17 <-- DIS
|
||||
180 10.95624619 10.95624608 9.988E-09 26.32 <-- DIS
|
||||
181 10.95624613 10.95624603 9.267E-09 26.46 <-- DIS
|
||||
182 10.95624607 10.95624598 8.598E-09 26.61 <-- DIS
|
||||
183 10.95624602 10.95624593 7.978E-09 26.76 <-- DIS
|
||||
184 10.95624597 10.95624589 7.402E-09 26.90 <-- DIS
|
||||
185 10.95624592 10.95624585 6.868E-09 27.05 <-- DIS
|
||||
186 10.95624588 10.95624581 6.373E-09 27.19 <-- DIS
|
||||
187 10.95624584 10.95624578 5.914E-09 27.34 <-- DIS
|
||||
188 10.95624580 10.95624574 5.488E-09 27.48 <-- DIS
|
||||
189 10.95624577 10.95624571 5.092E-09 27.63 <-- DIS
|
||||
190 10.95624574 10.95624569 4.725E-09 27.78 <-- DIS
|
||||
191 10.95624571 10.95624566 4.385E-09 27.92 <-- DIS
|
||||
192 10.95624568 10.95624564 4.069E-09 28.07 <-- DIS
|
||||
193 10.95624566 10.95624562 3.776E-09 28.21 <-- DIS
|
||||
194 10.95624563 10.95624560 3.505E-09 28.36 <-- DIS
|
||||
195 10.95624561 10.95624558 3.252E-09 28.50 <-- DIS
|
||||
196 10.95624559 10.95624556 3.018E-09 28.65 <-- DIS
|
||||
197 10.95624557 10.95624554 2.801E-09 28.80 <-- DIS
|
||||
198 10.95624556 10.95624553 2.600E-09 28.94 <-- DIS
|
||||
199 10.95624554 10.95624551 2.413E-09 29.09 <-- DIS
|
||||
200 10.95624553 10.95624550 2.240E-09 29.23 <-- DIS
|
||||
201 10.95624551 10.95624549 2.079E-09 29.38 <-- DIS
|
||||
202 10.95624550 10.95624548 1.929E-09 29.52 <-- DIS
|
||||
203 10.95624549 10.95624547 1.791E-09 29.67 <-- DIS
|
||||
204 10.95624548 10.95624546 1.662E-09 29.82 <-- DIS
|
||||
205 10.95624547 10.95624545 1.543E-09 29.96 <-- DIS
|
||||
206 10.95624546 10.95624544 1.432E-09 30.11 <-- DIS
|
||||
207 10.95624545 10.95624543 1.329E-09 30.25 <-- DIS
|
||||
208 10.95624544 10.95624543 1.234E-09 30.40 <-- DIS
|
||||
209 10.95624543 10.95624542 1.145E-09 30.54 <-- DIS
|
||||
210 10.95624543 10.95624541 1.063E-09 30.69 <-- DIS
|
||||
211 10.95624542 10.95624541 9.868E-10 30.84 <-- DIS
|
||||
212 10.95624541 10.95624540 9.160E-10 30.98 <-- DIS
|
||||
213 10.95624541 10.95624540 8.503E-10 31.13 <-- DIS
|
||||
214 10.95624540 10.95624539 7.893E-10 31.27 <-- DIS
|
||||
215 10.95624540 10.95624539 7.327E-10 31.42 <-- DIS
|
||||
216 10.95624539 10.95624539 6.802E-10 31.56 <-- DIS
|
||||
217 10.95624539 10.95624538 6.315E-10 31.71 <-- DIS
|
||||
218 10.95624538 10.95624538 5.862E-10 31.86 <-- DIS
|
||||
219 10.95624538 10.95624537 5.442E-10 32.00 <-- DIS
|
||||
220 10.95624538 10.95624537 5.052E-10 32.15 <-- DIS
|
||||
|
||||
<<< Delta < 1.000E-09 over 10 iterations >>>
|
||||
<<< Disentanglement convergence criteria satisfied >>>
|
||||
|
||||
Final Omega_I 10.95624537 (Ang^2)
|
||||
|
||||
+----------------------------------------------------------------------------+
|
||||
|
||||
Time to disentangle bands 32.720 (sec)
|
||||
|
||||
Writing checkpoint file wannier90.chk... done
|
||||
|
||||
|
||||
*------------------------------- WANNIERISE ---------------------------------*
|
||||
+--------------------------------------------------------------------+<-- CONV
|
||||
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
|
||||
+--------------------------------------------------------------------+<-- CONV
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
Initial State
|
||||
WF centre and spread 1 ( 1.885000, 1.921045, 1.980000 ) 0.71082577
|
||||
WF centre and spread 2 ( 1.885000, 1.921045, 1.980000 ) 0.71749429
|
||||
WF centre and spread 3 ( 1.885000, 1.921045, 1.980000 ) 0.70220486
|
||||
WF centre and spread 4 ( 1.885000, 1.921045, 1.980000 ) 0.61355003
|
||||
WF centre and spread 5 ( 1.885000, 1.921045, 1.980000 ) 0.61423532
|
||||
WF centre and spread 6 ( 1.885000, 1.921045, -0.000000 ) 0.77446652
|
||||
WF centre and spread 7 ( 1.885000, 1.921045, -0.000000 ) 0.99290858
|
||||
WF centre and spread 8 ( 1.885000, 1.921045, -0.000000 ) 0.99546377
|
||||
WF centre and spread 9 ( -0.000000, 1.921045, 1.980000 ) 0.93841665
|
||||
WF centre and spread 10 ( -0.000000, 1.921045, 1.980000 ) 0.78194777
|
||||
WF centre and spread 11 ( -0.000000, 1.921045, 1.980000 ) 0.93476634
|
||||
WF centre and spread 12 ( 1.885000, -0.000000, 1.980000 ) 0.96343056
|
||||
WF centre and spread 13 ( 1.885000, 0.000000, 1.980000 ) 0.95757319
|
||||
WF centre and spread 14 ( 1.885000, -0.000000, 1.980000 ) 0.77388660
|
||||
Sum of centres and spreads ( 20.735000, 21.131495, 21.780000 ) 11.47117024
|
||||
|
||||
0 0.115E+02 0.0000000000 11.4711702436 32.78 <-- CONV
|
||||
O_D= 0.0000000 O_OD= 0.5149249 O_TOT= 11.4711702 <-- SPRD
|
||||
------------------------------------------------------------------------------
|
||||
Final State
|
||||
WF centre and spread 1 ( 1.885000, 1.921045, 1.980000 ) 0.71082577
|
||||
WF centre and spread 2 ( 1.885000, 1.921045, 1.980000 ) 0.71749429
|
||||
WF centre and spread 3 ( 1.885000, 1.921045, 1.980000 ) 0.70220486
|
||||
WF centre and spread 4 ( 1.885000, 1.921045, 1.980000 ) 0.61355003
|
||||
WF centre and spread 5 ( 1.885000, 1.921045, 1.980000 ) 0.61423532
|
||||
WF centre and spread 6 ( 1.885000, 1.921045, -0.000000 ) 0.77446652
|
||||
WF centre and spread 7 ( 1.885000, 1.921045, -0.000000 ) 0.99290858
|
||||
WF centre and spread 8 ( 1.885000, 1.921045, -0.000000 ) 0.99546377
|
||||
WF centre and spread 9 ( -0.000000, 1.921045, 1.980000 ) 0.93841665
|
||||
WF centre and spread 10 ( -0.000000, 1.921045, 1.980000 ) 0.78194777
|
||||
WF centre and spread 11 ( -0.000000, 1.921045, 1.980000 ) 0.93476634
|
||||
WF centre and spread 12 ( 1.885000, -0.000000, 1.980000 ) 0.96343056
|
||||
WF centre and spread 13 ( 1.885000, 0.000000, 1.980000 ) 0.95757319
|
||||
WF centre and spread 14 ( 1.885000, -0.000000, 1.980000 ) 0.77388660
|
||||
Sum of centres and spreads ( 20.735000, 21.131495, 21.780000 ) 11.47117024
|
||||
|
||||
Spreads (Ang^2) Omega I = 10.956245372
|
||||
================ Omega D = 0.000000000
|
||||
Omega OD = 0.514924872
|
||||
Final Spread (Ang^2) Omega Total = 11.471170244
|
||||
------------------------------------------------------------------------------
|
||||
Time for wannierise 0.096 (sec)
|
||||
|
||||
Writing checkpoint file wannier90.chk... done
|
||||
|
||||
*---------------------------------------------------------------------------*
|
||||
| PLOTTING |
|
||||
*---------------------------------------------------------------------------*
|
||||
|
||||
|
||||
Calculating interpolated band-structure
|
||||
|
||||
Time to calculate interpolated band structure 3.504 (sec)
|
||||
|
||||
Time for plotting 5.736 (sec)
|
||||
Total Execution Time 50.788 (sec)
|
||||
|
||||
*===========================================================================*
|
||||
| TIMING INFORMATION |
|
||||
*===========================================================================*
|
||||
| Tag Ncalls Time (s)|
|
||||
|---------------------------------------------------------------------------|
|
||||
|kmesh: get : 1 6.044|
|
||||
|overlap: allocate : 1 0.000|
|
||||
|overlap: read : 1 5.884|
|
||||
|dis: main : 1 32.720|
|
||||
|wann: main : 1 0.096|
|
||||
|plot: main : 1 5.736|
|
||||
*---------------------------------------------------------------------------*
|
||||
|
||||
All done: wannier90 exiting
|
||||
BIN
test/python/w90_convert/SrVO3_col_blochbasis.ref.h5
Normal file
BIN
test/python/w90_convert/SrVO3_col_blochbasis.ref.h5
Normal file
Binary file not shown.
142936
test/python/w90_convert/SrVO3_col_hr.dat
Executable file
142936
test/python/w90_convert/SrVO3_col_hr.dat
Executable file
File diff suppressed because it is too large
Load Diff
144344
test/python/w90_convert/SrVO3_col_u.mat
Executable file
144344
test/python/w90_convert/SrVO3_col_u.mat
Executable file
File diff suppressed because it is too large
Load Diff
256610
test/python/w90_convert/SrVO3_col_u_dis.mat
Executable file
256610
test/python/w90_convert/SrVO3_col_u_dis.mat
Executable file
File diff suppressed because it is too large
Load Diff
BIN
test/python/w90_convert/SrVO3_col_wannierbasis.ref.h5
Normal file
BIN
test/python/w90_convert/SrVO3_col_wannierbasis.ref.h5
Normal file
Binary file not shown.
5
test/python/w90_convert/SrVO3_soc.inp
Normal file
5
test/python/w90_convert/SrVO3_soc.inp
Normal file
@ -0,0 +1,5 @@
|
||||
-1
|
||||
1.0
|
||||
2
|
||||
0 0 2 3 1 0
|
||||
1 1 2 2 1 0
|
||||
BIN
test/python/w90_convert/SrVO3_soc.ref.h5
Normal file
BIN
test/python/w90_convert/SrVO3_soc.ref.h5
Normal file
Binary file not shown.
98012
test/python/w90_convert/SrVO3_soc_hr.dat
Executable file
98012
test/python/w90_convert/SrVO3_soc_hr.dat
Executable file
File diff suppressed because it is too large
Load Diff
4
test/python/w90_convert/SrVO3_t2g_col.inp
Normal file
4
test/python/w90_convert/SrVO3_t2g_col.inp
Normal file
@ -0,0 +1,4 @@
|
||||
-1
|
||||
1.0
|
||||
1
|
||||
0 0 2 3 0 0
|
||||
142936
test/python/w90_convert/SrVO3_t2g_col_hr.dat
Executable file
142936
test/python/w90_convert/SrVO3_t2g_col_hr.dat
Executable file
File diff suppressed because it is too large
Load Diff
BIN
test/python/w90_convert/SrVO3_t2g_col_lambda.ref.h5
Normal file
BIN
test/python/w90_convert/SrVO3_t2g_col_lambda.ref.h5
Normal file
Binary file not shown.
17
test/python/w90_convert_fermienergy.py
Normal file
17
test/python/w90_convert_fermienergy.py
Normal file
@ -0,0 +1,17 @@
|
||||
import numpy as np
|
||||
from triqs_dft_tools.converters.wannier90 import Wannier90Converter
|
||||
from triqs_dft_tools import SumkDFT
|
||||
|
||||
subfolder = 'w90_convert/'
|
||||
seedname = subfolder+'LaVO3-Pnma'
|
||||
|
||||
conv1 = Wannier90Converter(seedname=seedname)
|
||||
conv1.convert_dft_input()
|
||||
SK1 = SumkDFT(hdf_file=seedname+'.h5')
|
||||
|
||||
conv2 = Wannier90Converter(seedname=seedname+'_ef')
|
||||
conv2.convert_dft_input()
|
||||
SK2 = SumkDFT(hdf_file=seedname+'_ef.h5')
|
||||
|
||||
for ik in range(SK1.n_k):
|
||||
assert np.allclose(SK1.hopping[ik,0] - conv2.fermi_energy*np.identity(SK1.n_orbitals[ik][0]), SK2.hopping[ik,0], atol=1e-12, rtol=0)
|
||||
Binary file not shown.
Loading…
Reference in New Issue
Block a user