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...
Graphene INCAR FILE...
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rezorva
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Graphene INCAR FILE...
Last edited by rezorva on Tue Jan 17, 2012 9:42 am, edited 1 time in total.
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support_vasp
- Global Moderator
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Re: Graphene INCAR FILE...
Hi,
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