Help me to calculate the elastic constant please.
Posted: Wed May 25, 2011 1:01 pm
Dear VASP master and all user
Now I'm trying to calculate the elastic constant of some cubic perovskite by VASP. But for the first time it takes more time to run (more than 50 h.). I think because of setting of INCAR file such as...
ISMEAR = -5
SIGMA = 0.02
NSW = 80
!POTIM = 0.1
IBRION = 6 ! IBRION = 6 for calculate the elastic const. in VASP 5. up.
NELMIN = 8
EDIFF = 1E-6
EDIFFG = 1E-5
ISYM = 2
SYMPREC = 1E-6
ENCUT = 600 ! EMIN Oxygen
LREAL=.FALSE.
ISIF = 4 ! calculate force, stress tensor, relax ion, change cell chape but not change cell volume.
NFREE = 4
PREC = High
for this INCAR file I uesd it takes more time to run.
So somebody please tell me what's happen?
Thank a lot for helping
Best regard
Now I'm trying to calculate the elastic constant of some cubic perovskite by VASP. But for the first time it takes more time to run (more than 50 h.). I think because of setting of INCAR file such as...
ISMEAR = -5
SIGMA = 0.02
NSW = 80
!POTIM = 0.1
IBRION = 6 ! IBRION = 6 for calculate the elastic const. in VASP 5. up.
NELMIN = 8
EDIFF = 1E-6
EDIFFG = 1E-5
ISYM = 2
SYMPREC = 1E-6
ENCUT = 600 ! EMIN Oxygen
LREAL=.FALSE.
ISIF = 4 ! calculate force, stress tensor, relax ion, change cell chape but not change cell volume.
NFREE = 4
PREC = High
for this INCAR file I uesd it takes more time to run.
So somebody please tell me what's happen?
Thank a lot for helping
Best regard