INCAR:
SYSTEM = [******]
Startparameter for this Run:
NWRITE = 2
LPETIM=F ! write-flag & timer
ISTART = 0 ! job : 0-new 1-cont 2-samecut
# ISPIN = 2 ! spin polarized calculation?
# MAGMOM = 0.6, 0.6 ! magnetic moment of atoms
LMAXMIX = 6
# LDAU =.TRUE. ! LDA+U calculation?
# LDAUTYPE = 2
# LDAUL = 3 -1 ! -1:no 0:s 1:p 2:d
# LDAUU = 7.00 0.00 ! in eV
# LDAUJ = 0.00 0.00 ! final U = U - J
# LDAUPRINT = 2
# ICHARG =11 ! read and fix charge density? use for band and dos calculation
LSORBIT = .TRUE. ! SOC
# LWAVE = .TRUE. ! write wavefunctions to file
LORBIT=11 ! for band structure, set to 12
# RWIGS= 2.0 1.4 1.0 !use when LORBIT < 10
EDIFF = 1.0E-07 ! stopping-criterion for ELM (stop when dE < EDIFF)
Ionic Relaxation
NSW = 300 ! number of steps for IOM, 0 for none
IBRION = 2 ! ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 2 ! stress and relaxation (2 for ions, 3 for ions and cell)
EDIFFG = -1.0E-01 ! stopping-criterion for relaxation
# HFCALC = .TRUE.
# ISYM = 0
Parallelization setup: (for usual Linux cluster)
ALGO = F. ! see vaspmanual for detail
LPLANE = .TRUE.
NPAR = 8 ! number of bands in parallel treatment
# LSCALU = .TURE.
NSIM = 8
ENCUT = 600 ! plane-wave cutoff energy (in eV)
ISMEAR = -5;
SIGMA = 0.1 ! broadening in eV -5-tetra -1-fermi 0-gaus
# POTIM = 0.2
NEDOS = 2000
EMIN = -15; EMAX = 15 DOS plot range
AMIN = 0.01 ! use when not converge
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
NELM = 3000
log文件中的报错信息：
WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Pade appr. of Perdew
{ 0, 0}: On entry to PZSTEIN parameter number 4 had an illegal value
转载本文请联系原作者获取授权，同时请注明本文来自唐昉科学网博客。
链接地址：https://wap.sciencenet.cn/blog-3486020-1345717.html?mobile=1
收藏
