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VASP计算DOS态密度时,相同的INCAR,KPOINT对孤立的分子可以输出DOSCAR,对于slab模型有计算迭代但是没有输出DOSCAR,这个问题怎么解决呢,slab模型和分子均已经结构优化
INCAR文件如下
##### initial parameters I/O #####
SYSTEM = v2o5(010) opt_dos
NCORE = 12 # number of compute cores that work on an individual orbital
ISTART = 1 # whether or not to read the WAVECAR file.
ICHARG = 11 # how VASP constructs the initial charge density.
LWAVE = .TRUE.
LCHARG = .TRUE.
LVTOT = .FALSE. #
LVHAR = .FALSE.
LELF = .FALSE.
LORBIT = 11 #
NEDOS = 1000
#### Electronic Relaxation ####
ENCUT = 400 #
ISMEAR = -5 #
SIGMA = 0.05 #
EDIFF = 1E-6 #
NELMIN = 5 #
NELM = 300 #
GGA = PE #
LREAL = Auto
LDIPOL = .TRUE.
IDIPOL = 3
#### Geometry opt parameters ####
EDIFFG = -0.01 #
IBRION = 2 #
POTIM = 0.2 #
NSW = 0 #
ISPIN = 2
ISIF = 2 #
#### DFT + U ####
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1
LDAUU = 4.0 0.0
LDAUJ = 0.0 0.0
LDAUPRINT = 1
LMAXMIX = 4
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