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too small total drift

Posted: Sun Mar 25, 2012 6:36 pm
by guoshukuan
Hi.when I relax a super cell containing 64 toms,I find the force on each atom is big,but the total drift force is too small(not converged until now). What can I do to increase the total drift force in order to reduce the force quickly.

INCAR:
ISTART = 0 ; ICHARG=2
PREC=Accurate
ENCUT= 500
ISMEAR = 0; SIGMA = 0.1
#IALGO = 48
#ALGO=Fast
GGA=91
#ISPIN=2
VOSKOWN = 1
AMIX=0.2
BMIX=0.0001
AMIX_MAG=0.8
BMIX_MAG=0.0001
#MAGMOM= 93*0 2*4 1*0
LREAL = Auto
# NPAR = 1
# IMAGES=6
NELMIN = 5
NELM=40
EDIFF = 1E-4; EDIFFG = -0.05
NSW = 60; IBRION = 2
# MAXMIX=80
NFREE=10
ISIF = 2
LWAVE = .F.
LDAU = .TRUE.
LDAUL = -1 2 -1
LDAUU = 0 8.5 0
LDAUJ = 0 1.0 0

Re: too small total drift

Posted: Thu Sep 12, 2024 8:55 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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