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Added writing of 'band_window' to 'dft_misc_input'

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In VASP implementation of charge self-consistency we need
band indices to construct the density matrix correction.
This commit is contained in:
Oleg E. Peil 2015-12-04 15:29:19 +01:00
parent 34bc2b6225
commit 85a83db1cb
1 changed files with 1 additions and 0 deletions
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python/converters/vasp_converter.py
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@ -278,6 +278,7 @@ class VaspConverter(ConverterTools):
# Store Fermi weights to 'dft_misc_input' # Store Fermi weights to 'dft_misc_input'
if not (self.misc_subgrp in ar): ar.create_group(self.misc_subgrp) if not (self.misc_subgrp in ar): ar.create_group(self.misc_subgrp)
ar[self.misc_subgrp]['dft_fermi_weights'] = f_weights ar[self.misc_subgrp]['dft_fermi_weights'] = f_weights
ar[self.misc_subgrp]['band_window'] = band_window
del ar del ar
# Symmetries are used, so now convert symmetry information for *correlated* orbitals: # Symmetries are used, so now convert symmetry information for *correlated* orbitals:
self.convert_symmetry_input(ctrl_head, orbits=self.corr_shells, symm_subgrp=self.symmcorr_subgrp) self.convert_symmetry_input(ctrl_head, orbits=self.corr_shells, symm_subgrp=self.symmcorr_subgrp)