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Graphene INCAR FILE...

Posted: Tue Jan 17, 2012 9:42 am
by rezorva
Hello Dear VASP?USers,

Im trying performance some graphene structures (Electronic Structure, Electronic density, HOMO-LUMO etc...) Iam using vasp4.6, but always I found the same mistake:

**** core level shifts not calculated ****
1 F= -.50577458E-10 E0= -.50577458E-10 d E =-.505775E-10
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.000E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.100E-09
reached required accuracy - stopping structural energy minimisation
Segmentation fault..

My INCAR file is:
SYSTEM =
START = 0
ICHARG=0
IBRION=2
ISMEAR = 0
POTIM=0.5

ISYM=0
EDIFF=0.1E-04
EDIFFG=-0.001
PREC=Normal
LREAL=.FALSE
LWAVE=.FALSE.
LCHARG=.FALSE.
LVTOT=.FALSE.
ADDGRID=TRUE

ISIF=2
NELM=200
NSW=100
IALGO=48
ENCUT=400

Does Someone have a recommendation? KPOINTS?

Thank you in advice...

Re: Graphene INCAR FILE...

Posted: Thu Sep 12, 2024 7:52 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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