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liuhengjin

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[交流] 【求助】我对表面驰豫,算完了原子却一个都没有动

这是我的INCAR文件

SYSTEM = Ge(100)_(2x1)
ENCUT =400
ISMEAR = 0; SIGMA = 0.05
ISTART = 0; ICHARG = 2
GGA=PE
ALGO =Fast
EDIFF = 1E-5; EDIFFG = -1.0E-2
NELMIN=6
ISIF=3
IBRION=2
LREAL=AUTO

POSCAR为
Ge(110)_(2x1)
1.02200000000000
   4.0004566145628928 0.0000000000000000 0.0000000000000000
   0.0000000000000000 8.0009132291257874 0.0000000000000000
   0.0000000000000000 0.0000000000000000 29.1437500000000007
  22
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0970619772679981 F F F
  0.0000000000000000  0.0019822828384809  0.2967260685518983 T T T
  0.0000000000000000  0.9276824881117479  0.4932595612465049 T T T
  0.5000000000000000  0.2500000000000000  0.0000000000000000 F F F
  0.5000000000000000  0.2500000000000000  0.1971038563673539 T T T
  0.5000000000000000  0.2500000000000000  0.3964169710606655 T T T
  0.5000000000000000  0.0000000000000000  0.0485309886339991 F F F
  0.5000000000000000 -0.0029335760595449  0.2466868371805478 T T T
  0.5000000000000000  0.0058225771951400  0.4521603543234448 T T T
  0.0000000000000000  0.2500000000000000  0.1455929659000006 F F F
  0.0000000000000000  0.2500000000000000  0.3481028386587142 T T T
  0.0000000000000000  0.5000000000000000  0.0970619772679981 F F F
  0.0000000000000000  0.4980177171615190  0.2967260685518983 T T T
  0.0000000000000000  0.5723175118862555  0.4932595612465049 T T T
  0.5000000000000000  0.7500000000000000  0.0000000000000000 F F F
  0.5000000000000000  0.7500000000000000  0.1964311093813827 T T T
  0.5000000000000000  0.7500000000000000  0.3954745052361157 T T T
  0.5000000000000000  0.5000000000000000  0.0485309886339991 F F F
  0.5000000000000000  0.5029335760595451  0.2466868371805478 T T T
  0.5000000000000000  0.4941774228048601  0.4521603543234448 T T T
  0.0000000000000000  0.7500000000000000  0.1455929659000006 F F F
  0.0000000000000000  0.7500000000000000  0.3478604452255454 T T T

请大家指导，应该怎么设置?
我要驰豫的表面是Ge(100)_(2x1)
谢谢了

[ Last edited by liuhengjin on 2010-11-21 at 19:43 ]

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1楼 2010-11-21 19:42:14

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ustbwgs

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引用回帖:

Originally posted by liuhengjin at 2010-11-21 19:42:14:
这是我的INCAR文件

SYSTEM = Ge(100)_(2x1)
ENCUT =400
ISMEAR = 0; SIGMA = 0.05
ISTART = 0; ICHARG = 2
GGA=PE
ALGO =Fast
EDIFF = 1E-5; EDIFFG = -1.0E-2
NELMIN=6
ISIF=3
IBRION=2
LREAL=AUTO ...

为什么要每隔两个原子设置一个F F F呢