Problem running HSE on isolated molecule

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


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ssharifz
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Problem running HSE on isolated molecule

#1 Post by ssharifz » Sat Jul 02, 2011 1:14 am

Hello,

I am trying to run HSE calculations for a molecule in a box of 30 Angstrom per side. When I try this, the calculation crashes in the first electronic minimization iteration sometime after printing

SETDIJ:...

When I run PBE0 (with only the HFSCREEN parameter changed and every other paramter the same), the calculation works just fine. I am running the job on 72 processors. Here is what my input file looks like:

PREC=normal
ISTART=1
NELM=200
ISMEAR=0
SIGMA=0.05
NBANDS=72
LREAL = T
LCHARG=F
EDIFF=1.0e-06
NPAR=72
LHFCALC= TRUE
AEXX = 0.25 ! fraction of exact exchange (Default: 0.25)
HFSCREEN = 0.2 ! switch to HSE (rather than PBE0)
ALGO=Damped; TIME=0.4
PRECFOCK= normal
idipol = 4

Can anyone tell me what the problem might be?

Thank you!
Sahar
Last edited by ssharifz on Sat Jul 02, 2011 1:14 am, edited 1 time in total.

support_vasp
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Re: Problem running HSE on isolated molecule

#2 Post by support_vasp » Tue Sep 10, 2024 2:14 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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