大佬们，请问一下，我在计算CeO2的杂化scf/band/dos的时候都卡在了第五个电子步怎么解决？不加杂化的scf能顺利算完，加上杂化就会卡住，换机器换vasp版本换编译器都试过了。37个原子，PBE势，K点551，
out文件如下：
entering main loop
       N       E                     dE             d eps       ncg     rms          r
DAV:   1     0.503501010605E+04    0.50350E+04   -0.11514E+05  3940   0.152E+03
DAV:   2     0.201724172829E+04   -0.30178E+04   -0.26684E+04  4492   0.380E+02
DAV:   3     0.546329728090E+03   -0.14709E+04   -0.14090E+04  5230   0.250E+02
DAV:   4     0.178864928968E+03   -0.36746E+03   -0.34537E+03  5601   0.118E+02

INCAR如下
SYSTEM = CeO2
ISTART = 0
ISMEAR = 0
SIGMA = 0.2
ISPIN = 2
IBRION = -1
POTIM = 0.2
EDIFF = 1E-8
EDIFFG = -0.01
NSW = 0
NELM = 1000
NELMIN = 6
NELMDL = -5
ENCUT = 500
NPAR = 1
LREAL = Auto
ADDGRID= .TRUE.
PREC = N
#ISIF = 3
IVDW=12
#IALGO = 48
LWAVE = .TRUE.
LAECHG = .TRUE.
LCHARG = .TRUE.
#ICHARG = 11
#NBANDS = 200      
#LORBIT = 11
#ENDOS = 1500

#HSE#
HFSCREEN = 0.2
AEXX = 0.175
ALGO = N
TIME = 0.4
AGGAX=0.825
LHFCALC = .TRUE.
PRECFOCK = F 返回小木虫查看更多