Fail on force calculation VASP run
Posted: 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>
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>