We are trying to perform ELF calculations on a simple molecule like Ethylene or benzene. The INCAR is the following:
TITRE Eth
GGA=91
NSW=150
ISIF=2
IBRION=1
EDIFFG=-0.01
PREC=High
NGX=120
NGY=120
NGZ=120
LWAVE = .TRUE.
LCHARG = .TRUE.
LAECHG=.TRUE.
LELF=.TRUE.
Although the charge density (CHGCAR) is correctly obtained and superposed to the molecule (positions calculated in OUTCAR or CONTCAR) , the ELF function (ELFCAR) is represented beside and perpendiculat to he molecule. ?!
Do anybody know the solution of this problem?
Yours Bruno S.
ELF calculations
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siberchicot
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ELF calculations
Last edited by siberchicot on Mon Jan 03, 2011 10:43 am, edited 1 time in total.
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support_vasp
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Re: ELF calculations
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