I'm doing vibrational analysis using VASP/ASE for CO-adsorbed MFI zeolite with periodic boundary conditions. Here is my INCAR:
INCAR created by Atomic Simulation Environment
ENCUT = 400.000000
AGGAC = 0.000000
SIGMA = 0.100000
PREC = Accurate
GGA = OR
ALGO = Fast
ISMEAR = 0
NELM = 250
NPAR = 4
LCHARG = .FALSE.
LUSE_VDW = .TRUE.
LDIPOL = .FALSE.
LWAVE = .FALSE.
LREAL = Auto
I keep getting this warning: "WARNING in EDDIAG: sub space matrix is not hermitian" and error: "ValueError: invalid literal for float(): ******************". Does anybody know what can cause these and how to solve it? Thanks.
Vibrational analysis with VASP/ASE
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Ghorbanpour
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Vibrational analysis with VASP/ASE
Last edited by Ghorbanpour on Fri Sep 06, 2013 12:38 am, edited 1 time in total.
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support_vasp
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Re: Vibrational analysis with VASP/ASE
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