Fail on force calculation VASP run

Queries about input and output files, running specific calculations, etc.


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ilmarekw
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Posts: 2
Joined: Tue Oct 01, 2013 12:41 pm
License Nr.: 1245

Fail on force calculation VASP run

#1 Post by ilmarekw » Fri Oct 04, 2013 3:05 am

I tried to run the VASP to calculate the force

the incar file like this:

PREC = Normal
IBRION = -1
NELMIN = 5
ISMEAR = 0; SIGMA=0.1
LWAVE = .FALSE.
LREAL = Auto

After a long period of calculation, the last part of OUTCAR file is like this:

-----------------------------------------------

maximum and minimum number of plane-waves per node : 41068 40983

maximum number of plane-waves: 41068
maximal index in each direction:
IXMAX= 29 IYMAX= 17 IZMAX= 19
IXMIN=-29 IYMIN=-17 IZMIN=-20

WARNING: wrap around error must be expected set NGX to 118
WARNING: wrap around error must be expected set NGY to 70
WARNING: wrap around error must be expected set NGZ to 80RNING: wrap around error must be expected set NGX to 118

------------------------------------------------------

Why this problem occur ?
How can I solve this problem ?
Is there other recommended setting ?

Any advices would be welcome !!
Thanks !!

<span class='smallblacktext'>[ Edited ]</span>
Last edited by ilmarekw on Fri Oct 04, 2013 3:05 am, edited 1 time in total.

support_vasp
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Joined: Mon Nov 18, 2019 11:00 am

Re: Fail on force calculation VASP run

#2 Post by support_vasp » Thu Sep 12, 2024 8:28 am

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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