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标题: p4vasp画pdos问题 [打印本页]

作者
Author: 瓜大小瓜子 时间: 2019-5-19 12:24
标题: p4vasp画pdos问题
请教各位前辈，使用p4vasp软件画pdos图时，每个轨道的图不显示是什么问题呢？INCAR如下
   ISTART = 1
   ICHARG = 11
   PREC = Accurate
   EDIFF = 1e-4
   EDIFFG  = -0.02
   NPAR =  8
   LPLANE = .TRUE.
   ENCUT = 450
   NELMIN  = 3
   LREAL = Auto
   ISYM = 0
   NWRITE  = 1
   NEDOS =1100
   NGX =46
   NGY =46
   NGZ =66
   IVDW=1
   VDW_RADIUS=30.0
   VDW_S6=0.75
      VDW_SR=1.00
   VDW_D=20.0
   VDW_C6=10.800 0.7000  0.1400  10.800 1.7500
   VDW_R0=1.5620 1.3420  1.0010  1.5620 1.4520

  SPIN POLARIZATION SPECIFICATION
   ISPIN = 2
      LORBIT  = 11

IONIC RELAXATION
   NSW    = 0
   NBLOCK  = 1
   IBRION  = -1
   ISIF = 2
   POTIM = 0.5
   LWAVE = .F.
   LCHARG  = .F.
      LDAU= .TRUE.
      LDAUTYPE=2
      LDAUU=3.8 0 0 4.3 0
      LDAUJ=0 0 0 0 0
      LDAUL=2 -1 -1 2 -1
      #LMAXMIX=4

  ELECTRON OCCUPATION
   ISMEAR = -5
   ALGO = fast

  DOS Stuff
   SIGMA = 0.05    check T*S to make sure

作者
Author: 银河牛仔 时间: 2021-12-15 12:29
我也是同样的问题，请问LZ问题解决了吗

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