Fail on force calculation VASP run
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- Posts: 2
- Joined: Tue Oct 01, 2013 12:41 pm
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Fail on force calculation VASP run
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>
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.
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- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Fail on force calculation VASP run
Hi,
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VASP