From 4cc989fbea1806218eb35edce88a19fd99421fcc Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Wed, 14 Oct 2015 16:22:10 +0200 Subject: [PATCH] Fixed class ElectronicStructure 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 --- python/vasp/elstruct.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/python/vasp/elstruct.py b/python/vasp/elstruct.py index 6ce5e62f..fc6454ba 100644 --- a/python/vasp/elstruct.py +++ b/python/vasp/elstruct.py @@ -46,8 +46,8 @@ class ElectronicStructure: # Note that the number of spin-components of projectors might be different from those # of bands in case of non-collinear calculations - self.nspin = vasp_data.plocar.params['ns'] - self.nc_flag = vasp_data.plocar.params['nc_flag'] == 1 + self.nspin = vasp_data.eigenval.ispin + self.nc_flag = vasp_data.doscar.ncdij == 4 self.nband = vasp_data.eigenval.nband @@ -60,7 +60,7 @@ class ElectronicStructure: # In fact, Fermi weights do not depend on ions # FIXME: restructure the data in PLOCAR to remove the redundant dependency # 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 natom_plo = vasp_data.plocar.params['nion']