Vibrational analysis with VASP/ASE

Problems running VASP: crashes, internal errors, "wrong" results.


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Ghorbanpour
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Posts: 5
Joined: Mon Jul 29, 2013 10:18 pm

Vibrational analysis with VASP/ASE

#1 Post by Ghorbanpour » Fri Sep 06, 2013 12:38 am

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.
Last edited by Ghorbanpour on Fri Sep 06, 2013 12:38 am, edited 1 time in total.

support_vasp
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Re: Vibrational analysis with VASP/ASE

#2 Post by support_vasp » Tue Sep 10, 2024 2:33 pm

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.

Best wishes,

VASP


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