Hi!
I want to apply hydrostatic pressure on a system and I am using VASP for it. So, I have tried different values of PSTRESS and also set ISIF=3, but there is no change in my cell parameters. It means the pressure is not producing any change in my system which is wrong. I have tried it for other systems as well but get the same results. I am using the following INCAR
ISIF =3 PSTRESS =-500 LDAU=.TRUE. LDAUL=2 0 0 LDAUU=4 0 0 LDAUJ=0 0 0 LDAUTYPE=2 . LMAXMIX=4 LDAUPRINT=0 ENMAX=980 PREC=High ISMEAR=0 SIGMA=0.005 ALGO=Normal NSW=0 LREAL= AUTO Can anyone please tell me where am I doing the mistake?
NSW shouldn't be zero. You can try a simple INCAR like this;
System = periodic solid
prec = Accurate
IBRION = 2
ENCUT = 600 (based on the PP you are using)
NSW = 40
ISIF = 3
EDIFF = 1.0e-08
EDIFFG = -1.0e-8
ISMEAR = 0; SIGMA = 0.05
PSTRESS=350.000000 (change it to the desired pressure and it's in Kbar)
Thank you for your answer. i choose the same values as you suggested but this time after few iterations, i got the following error msg
"
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.91564162292424
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
4.70732568168364
Error EDDDAV: Call to ZHEGV failed. Returncode = 10 2 12
"
can you please tell me now how can i deal with this problem?
Maybe this helps you:
https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=1192
Error encountered when initializing a parallelized ISIF=3 relaxation Solution: Replacing e.g. NPAR=4 with NCORE=16 has in some cases solved the problem
Dear Ali Sufyan,
Have you learnt how does apply high pressure on system in VASP ? I have to do some high pressure phase change calculation. Can you explain it ?
Thanks
Shilendra
Dear Shilendra,
you can use PSTRESS flag in INCAR. (put desired pressure. it's in Kbar)
Dear all,
I have a query related to this question.
When we apply PSTRESS flag, then in the OUTCAR file we get external pressure as well as pullay stress, where Pulay stress is the same which we applied in INCAR as PSTRESS. Then our hydrostatic pressure would be the difference between the external pressure and pulay stress or only the Pullay stress.
Any suggestions would be highly appreciated!
Thanks.
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