MD calculations
Posted: Thu Oct 16, 2008 9:37 am
I want to run MD calculations with vasp under coarse criterion.This is my INCAR:
SYSTEM = AlOOH
ENCUT = 260
ISTART = 0 ; ICHARG = 2
LREAL = Auto
IALGO = 48
BMIX = 2.0
MAXMIX = 50
ISYM = 0
ISMEAR = 0
SIGMA = 1
dynamic:
INIWAV = 1
ALGO = Fast
IBRION = 0
NSW = 100
POTIM = 0.5
ISIF = 0
GGA = 91
PREC = Low
TEBEG = 353
TEEND = 1103
TIME = 1.8
SMASS = 0
LALGO = 48
NBLOCK = 1
KBLOCK = 100
IWAVPAR = 2
NWRITE = 1
NELM = 200
NELMIN = 4
NELMDL = 5
APACO = 10.0
Is my INCAR correct?
Thanks!
SYSTEM = AlOOH
ENCUT = 260
ISTART = 0 ; ICHARG = 2
LREAL = Auto
IALGO = 48
BMIX = 2.0
MAXMIX = 50
ISYM = 0
ISMEAR = 0
SIGMA = 1
dynamic:
INIWAV = 1
ALGO = Fast
IBRION = 0
NSW = 100
POTIM = 0.5
ISIF = 0
GGA = 91
PREC = Low
TEBEG = 353
TEEND = 1103
TIME = 1.8
SMASS = 0
LALGO = 48
NBLOCK = 1
KBLOCK = 100
IWAVPAR = 2
NWRITE = 1
NELM = 200
NELMIN = 4
NELMDL = 5
APACO = 10.0
Is my INCAR correct?
Thanks!