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小酒馆007

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虫号: 4350990
注册: 2016-01-12
性别: MM
专业: 数学物理

[求助] VASP优化FCC晶胞，优化完之后a轴长度没变，只有b和c发生了变化

各位大神好，小弟最近在学习VASP，在优化FCC晶胞时，优化完之后得到的结果a轴长度没变，只有b和c发生了变化。有没有哪位碰到过这种情况：以下为INCAR  POSCAR 和 CONTCAR文件：
SYSTEM = Cu
ENCUT = 600
PREC = ACCURATE
EDIFF  = 5E-6
EDIFFG = -0.01
ISYM = 1
LREAL = .FALSE.
ISTART = 0
ICHARG = 2
INIWAV = 1
ISMEAR = 2
SIGMA = 0.1
IBRION = 2
ISIF = 3
NSW = 200
POTIM = 0.5
NELMIN = 4
NELM = 200
NELMDL = -5
ALGO = F
LWAVE = .FALSE.
LCHARG = .FALSE.

Cu
1.0
      3.6147000790       0.0000000000       0.0000000000
      0.0000000000       3.6147000790       0.0000000000
      0.0000000000       0.0000000000       3.6147000790
Cu
4
Direct
   0.000000000       0.000000000       0.000000000
   0.000000000       0.500000000       0.500000000
   0.500000000       0.000000000       0.500000000
   0.500000000       0.500000000       0.000000000

Cu
1.00000000000000
   3.6147000789999999 0.0000000000000000 0.0000000000000000
   0.0000000000000000 3.6561394397881988 0.0000000000000000
   0.0000000000000000 0.0000000000000000 3.6561394397881988
Cu
   4
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000  0.5000000000000000  0.5000000000000000
  0.5000000000000000  0.0000000000000000  0.5000000000000000
  0.5000000000000000  0.5000000000000000  0.0000000000000000

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

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