在计算铁酸铋的光学性质时出现了这样的问题，服务器总是计算几步就停止，不知道出了什么问题，求大神解答，INCAR如下：
SYSTEM = Ti3Al
#Startparameter for this Run:
NWRITE = 2; LPETIM=F #write-flag & timer
ISTART = 1 #job : 0-new 1-cont 2-samecut
ICHARG = 11 #initial charge 0-calc 1-from CHGCAR, 2-super potision
#Electronic minimization
#ALGO =Fast # default for IALGO=38
#IALGO = 48 # default Davodason block iteration scheme
EDIFF = 1E-06 # stopping -criterion for ELM
PREC=H
ENCUT=500
#LMAXMIX = 6
NELM =300 # maximum electronic SC steps (default=60)
NELMIN =5 # minimum number of SC steps default=2
NELMDL = -12 # number of non-SC steps at the beginning
#NPAR=4
#EDIFFG=-0.2
#NSW=500;IBRION=2
#ISIF=2
#POTIM=0.2
#ISPIN = 2
#MAGMON=1 28*0
LDAU = .TURE
LDAUTYPE = 2
LDAUL =-1 2 -1
LDAUU =0 4 0
LDAUJ =0 0 0
LDAUPRINT=2
LORBIT=10
LMAXMIX=4 #for d elements, 6 for f elements
GGA=PS
ISPIN = 2
LOPTICS=.T
NEDOS=2000
IBRION=1
ISMEAR = 0
SIGMA = 0.05
NBANDS=400
LREAL=.FALSE
LCHARG=.F
LWAVE=.F
|
|
发表于 2018-10-24 14:17:19
楼主