Site-projected DOS not written in DOSCAR?
Posted: Fri Nov 13, 2015 2:31 am
Hello admin,
I am using LORBIT = 10 (or 11) and I set NPAR to be 1 and I am using PAW PP.
For some reason site-projected DOS is not getting written to my DOSCAR file. I am wondering if I am doing something wrong?
My INCAR reads as:
title
ICHARG = 11
LREAL = Auto
LWAVE = .TRUE.
LVTOT = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
LSORBIT = .FALSE.
LHFCALC = .FALSE.
ENCUT = 220
EDIFF = 1e-07
EDIFFG = 1e-4
ISMEAR = 0
SIGMA = 0.005
NSW = 0
IBRION = -1
NELMIN = 2
NPAR = 1
LORBIT = 11
ALGO = Fast
I am using LORBIT = 10 (or 11) and I set NPAR to be 1 and I am using PAW PP.
For some reason site-projected DOS is not getting written to my DOSCAR file. I am wondering if I am doing something wrong?
My INCAR reads as:
title
ICHARG = 11
LREAL = Auto
LWAVE = .TRUE.
LVTOT = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
LSORBIT = .FALSE.
LHFCALC = .FALSE.
ENCUT = 220
EDIFF = 1e-07
EDIFFG = 1e-4
ISMEAR = 0
SIGMA = 0.005
NSW = 0
IBRION = -1
NELMIN = 2
NPAR = 1
LORBIT = 11
ALGO = Fast