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Fixed class ElectronicStructure

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Small fixes to accord with the changes of Vaspio:
* 'nspin' is now taken from Eigenval.ispin
* 'nc_flag' is now determined from the value of 'ncdij' read from DOSCAR
* 'ferw' is now taken from Eigenval
This commit is contained in:
Oleg E. Peil 2015-10-14 16:22:10 +02:00
parent 65fc129cd1
commit 4cc989fbea
1 changed files with 3 additions and 3 deletions
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python/vasp/elstruct.py
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@ -46,8 +46,8 @@ class ElectronicStructure:
# Note that the number of spin-components of projectors might be different from those # Note that the number of spin-components of projectors might be different from those
# of bands in case of non-collinear calculations # of bands in case of non-collinear calculations
self.nspin = vasp_data.plocar.params['ns'] self.nspin = vasp_data.eigenval.ispin
self.nc_flag = vasp_data.plocar.params['nc_flag'] == 1 self.nc_flag = vasp_data.doscar.ncdij == 4
self.nband = vasp_data.eigenval.nband self.nband = vasp_data.eigenval.nband
@ -60,7 +60,7 @@ class ElectronicStructure:
# In fact, Fermi weights do not depend on ions # In fact, Fermi weights do not depend on ions
# FIXME: restructure the data in PLOCAR to remove the redundant dependency # FIXME: restructure the data in PLOCAR to remove the redundant dependency
# of 'ferw' on ions # of 'ferw' on ions
self.ferw = vasp_data.plocar.ferw[0, :, :, :] self.ferw = vasp_data.eigenval.ferw
# Check that the number of atoms is the same in PLOCAR and POSCAR # Check that the number of atoms is the same in PLOCAR and POSCAR
natom_plo = vasp_data.plocar.params['nion'] natom_plo = vasp_data.plocar.params['nion']