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用的是vaspkit的PDOS功能，不知道为什么没有Pt的d轨道数据
求教~   求教~
下面是我的非自洽计算的incar文件内容
System = 1x1_001_aAl2O3
NWRITE = 1     ! print flag
ALGO  = fast   ! sets SCF algorithm.  fast: combo approach
ISTART = 1
ICHARG = 11

ISMEAR = 1   ! sets how orbitals are occupied. 0: Gaussian smearing, 1: M-P -5: tetrahedron
SIGMA  = 0.2  ! smearing paramater
PREC   = normal  ! Precision parameter, typically "normal" or "accurate"
ENCUT  = 400   ! sets energy cutoff that defines basis set
ISTART = 1     ! start orbital calculation from scratch
EDIFF  = 1e-5  ! electronic convergence
ISPIN  = 2     ! spin polarization? 1 = no, 2 = yes
LREAL  = .FALSE.  
NELM   = 100   
NSW    = 0   
#ISIF   = 0   
#IBRION = 2   
#NFREE  = 5   
#POTIM  = 0.2
EDIFFG  = -0.05
LORBIT = 10
NBANDS=576
EMIN=-20
EMAX=20
NEDOS=1000 返回小木虫查看更多