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!
MD calculations
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fegg7502
MD calculations
Last edited by fegg7502 on Thu Oct 16, 2008 9:37 am, edited 1 time in total.
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admin
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MD calculations
if IALGO=48 is set, ALGO=Fast is ignored, please choose just one.
SIGMA should be decreased significantly (0.1 or even less)
NSW=100 seems a little small for a deltaT of 750 K
Instead of setting GGA=91 it would be sufficient just to use the corresponding POTCAR files.
LALGO in not a valid tag at all, and IWAVPAR should be replaced by IWAVPR.
SIGMA should be decreased significantly (0.1 or even less)
NSW=100 seems a little small for a deltaT of 750 K
Instead of setting GGA=91 it would be sufficient just to use the corresponding POTCAR files.
LALGO in not a valid tag at all, and IWAVPAR should be replaced by IWAVPR.
Last edited by admin on Thu Oct 16, 2008 10:08 am, edited 1 time in total.
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fegg7502
MD calculations
Thank you very much. It helps a lot.
Last edited by fegg7502 on Thu Oct 16, 2008 12:45 pm, edited 1 time in total.