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yetchen

新虫 (初入文坛)

应助: 0 (幼儿园)
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在线: 19.6小时
虫号: 3646376
注册: 2015-01-15
专业: 粘合剂

[求助] 求助用vaspkit做Pt原子的PDOS图没有D轨道已有1人参与

http:// $\"求助用vaspkit做Pt原子的PDOS图没有D轨道\"$

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

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