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玫瑰茶

新虫 (小有名气)

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虫号: 4686420
注册: 2016-05-13
专业: 凝聚态物性I:结构、力学和

[交流] vasp优化结构

我用vasp做加压优化，加压100GPa后发现体积变大，请问这是怎么回事啊？这是我的输入文件
ISTART=0
ICHARG=2
PREC=Accurate
ISPIN=1
ENCUT=950
LREAL=.FALSE.
GGA=PE
IBRION=2
NSW=100
POTIM=0.2
EDIFFG=-1E-03
ISIF=3
#Target Pressure
PSTRESS = 1000
加压前
62
1.00000000000000
   5.6530495668210277 0.0000000000000000 0.0000000000000000
   0.0000000000000000 2.8269239415018341 0.0000000000000000
   0.0000000000000000 0.0000000000000000 3.9973050126072112
   4    4
Direct
  0.3749997218721859  0.7500000000000000  0.7500010609676053
  0.6250002481278116  0.2500000000000000  0.2499989390323947
  0.1250002781278141  0.2500000000000000  0.2500010609676053
  0.8749997518721884  0.7500000000000000  0.7499989390323947
  0.3750014419752645  0.7500000000000000  0.2500013516973283
  0.6249985880247237  0.2500000000000000  0.7499986783026742
  0.1249985580247284  0.2500000000000000  0.7500013216973258
  0.8750014119752763  0.7500000000000000  0.2499986483026717
加压后
62
1.00000000000000
   5.6532150188782122 0.0000000000000000 0.0000000000000000
   0.0000000000000000 2.8267371733214302 -0.0000000000000000
   0.0000000000000000 -0.0000000000000000 3.9975160221603696
   4    4
Direct
  0.3749997218721859  0.7500000000000000  0.7500010609676053
  0.6250002481278116  0.2500000000000000  0.2499989390323947
  0.1250002781278141  0.2500000000000000  0.2500010609676053
  0.8749997518721884  0.7500000000000000  0.7499989390323947
  0.3750014419752645  0.7500000000000000  0.2500013516973283
  0.6249985880247237  0.2500000000000000  0.7499986783026742
  0.1249985580247284  0.2500000000000000  0.7500013216973258
  0.8750014119752763  0.7500000000000000  0.2499986483026717

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