partial DOS

Message

elenaaleksandrovna · #1 Post by **elenaaleksandrovna** » Mon Oct 17, 2011 10:13 pm

Hi everybody,
I'm trying to calculate partial densities of the states for CNTs, but even though the DOSCAR is generated, it doesn't seem to contain any information that can be used for the parDOS analysis, namely most of the columns are simply zero.
Has anybody had this kind of problem? The INCAR i'm using is:

PREC = Accurate ! High precision
EDIFF = 1e-4 ! electron relaxation criteria
EDIFFG = 1e-3 ! ion relaxation criteria
ENCUT = 400 ! Energy cutoff
ISIF = 2 ! internal coordinates relaxation
IBRION = -1 ! CG
POTIM = 0.1
ICHARG = 2 ! superposition of atomic charge densities as initial density
ISYM = 0 ! symmetry not taken into account
NSW = 0 ! maximum ion relaxation steps

ISMEAR = 0 ! Gaussian smearing
SIGMA = 0.01 ! width of smearing in eV

ALGO = Fast ! mixed algorism with Davidson and RMM-DIIS

LWAVE = T ! Save wave function
LCHARG = F ! Save charge densities
LREAL = auto ! Real space projection

LORBIT = 11
NPAR = 1
---

Thank you,
Lena

Dr Vitaly V. G. Chaban · #2 Post by **Dr Vitaly V. G. Chaban** » Tue Oct 25, 2011 4:42 am

You have to provide a fragment of DOSCAR and specify the PPs which you use.

elenaaleksandrovna · #3 Post by **elenaaleksandrovna** » Tue Oct 25, 2011 10:27 pm

Thanks for the response! However, surprisingly enough, it turned out the problem was in the POTCAR

elenaaleksandrovna · #4 Post by **elenaaleksandrovna** » Tue Oct 25, 2011 10:27 pm

Thanks for the response! However, surprisingly enough, it turned out the problem was in the POTCAR