Dear all,
I perform a geometry optimization of a 87-atom supercell which containing a complex defect (a vacancy and a substitional). I encounter the convergence problem in the first ion step. I have tried the ALGO=Fast Veryfast Normal, but the problem still exists. The following is the INCAR file. What’s wrong? May the problem result from the size of the supercell? The distance between the two defects is too small, which would cause too much distortion of the host lattice.
ISTART = 0
ICHARG = 2
ISPIN = 2
PREC = Accurate
LPLANE=.TRUE.
NPAR=2
LSCALU=.FALSE.
NELM=80
ALGO=Normal VeryFast Fast
LREAL=Auto
NELMDL=-5
EDIFF=1E-6
IBRION = 2
NSW = 100
ISIF = 4
ENCUT = 400
EDIFFG =-1E-2
ISMEAR = -5
Thanks.
convergence problem
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zhu
convergence problem
Last edited by zhu on Sun Aug 01, 2010 10:59 am, edited 1 time in total.
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support_vasp
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Re: convergence problem
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