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
too small total drift
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guoshukuan
too small total drift
Last edited by guoshukuan on Sun Mar 25, 2012 6:36 pm, edited 1 time in total.
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support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: too small total drift
Hi,
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