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c_chi

木虫 (正式写手)

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注册: 2011-04-02
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专业: 凝聚态物性I:结构、力学和

[求助] 计算非自洽的DOS时为什么会出现电子迭代

我在计算非自洽的DOS时会出现电子迭代，已经设置ICHARG=11，ISMEAR=-5，为什么会这样？谢谢各位虫子了。

我的参数如下：
System = Bi2Te3-prim

### Start parameters
ISTART = 0    #0 start a new computation, no WAVECAR file -- default 1
ICHARG = 11 #initial charge densities from atoms

### Electronic Relaxation
ENCUT = 400
LREAL = False #projection done in real space
EDIFF = 1.0E-4 #Default 1.0E-4
IALGO = 48    #RMM-DIIS algorithm for electrons
NELMIN = 4    #default 2; do a minimum of four electronic steps
NELM = 100    #default 60; maximum number of electronic SC (selfconsistency) steps
#NELMDL = -5 #number ofnon-selfconsistent steps at the beginning
ISYM=-1
LNONCOLLINEAR = .TRUE
LSORBIT=.TRUE.

### Ionic relaxation
EDIFFG = -0.01 #Default EDIFF*10
#NSW = 300    #default 0
#IBRION = 2    #use CG algorithm
#ISIF = 3    #
POTIM = 0.1 #default 0.5; time-step for ion-motion

### DOS related values
ISMEAR = -5    #method to determine partial occupancies￡?-5 for semiconductor and non-metal 1 for metal
SIGMA = 0.1    #broadening in eV
NEDOS = 1505    #number of grid points in DOS
EMIN = -10    #minimum energy for evaluation of DOS
EMAX = 15       #maximum energy for evaluation of DOS
#WIGS = 1.286  0.900 #? or RWIGS
LORBIT = 11          #?

### BANDS related values
#NBANDS = 504    #number of occupied bands

### others
PREC = Medium
ISPIN  =  2  #2 allow for spin polarisation -- 1 or 2
VOSKOWN = 1
GGA = PE
NPAR = 8

### Output control
LWAVE = T
LCHARG = T
LAECHG = T

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