My Community

hi,

thanks for any comments.
in some of my calculations with external EFIELD SCF does not converge.
(some had converged with no problem with same system, but different size, i use same parameters for all)

My INCAR parameters are:

ISTART=1
EFIELD=0.6
IDIPOL=3
LDIPOL=.TRUE.
ENCUT=400
ENAUG=800
IALGO=48
NPAR=1
NSIM=4
LPLANE=.TRUE.
EDIFF = 0.1E-04
EDIFFG =-0.01
NSW = 200
IBRION = 2
ISIF = 2
ISMEAR=0
LREAL=T
SIGMA=0.01
POTIM=0.1
NGX=24
NGY=152
NGZ=152
NGXF=48
NGYF=304
NGZF=304
MAXMIX=100
AMIX=0.2
BMIX=0.0001

....The EFIELD is directed towards a surface (not in periodic direction)
....the initail structure was relaxed without field.
....The fist SCF step never gets converged, however when i use WAVECAR from
the non-EFIELD calculation then the first step with EFIELD is converged but then later it gave the same problem, SCF do not converge , not even close.
.....structure do not change much betwen under the field, but i still kept the POTIM=0.1.
and also how external field is implemented in VASP any referance to read?


thanks alot

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