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眼泪和花生

铁虫 (小有名气)

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虫号: 3321376
注册: 2014-07-13
性别: GG
专业: 金属材料表面科学与工程

[求助] slab模型计算表面能，在SSH里面qsub后没几秒就停止计算了

打神帮我看看是哪里出了问题，输入文件如下
POSCAR
Fe001
1.0
      5.7328000069       0.0000000000       0.0000000000
      0.0000000000       5.7328000069       0.0000000000
      0.0000000000       0.0000000000       24.2996006012
Fe
16
Direct
   0.000000000       0.000000000       0.176939994 TTT
   0.250000000       0.250000000       0.000000000 FFF
   0.500000000       0.000000000       0.176939994 TTT
   0.750000000       0.250000000       0.000000000 FFF
   0.000000000       0.500000000       0.176939994 TTT
   0.250000000       0.750000000       0.000000000 FFF
   0.500000000       0.500000000       0.176939994 TTT
   0.750000000       0.750000000       0.000000000 FFF
   0.000000000       0.000000000       0.058979999 FFF
   0.250000000       0.250000000       0.117959999 TTT
   0.500000000       0.000000000       0.058979999 FFF
   0.750000000       0.250000000       0.117959999 TTT
   0.000000000       0.500000000       0.058979999 FFF
   0.250000000       0.750000000       0.117959999 TTT
   0.500000000       0.500000000       0.058979999 FFF
   0.750000000       0.750000000       0.117959999 TTT
INCAR
SYSTEM = Fe001
ENCUT = 400
PREC = Accurate
EDIFF = 5E-6
EDIFFG = -0.01
GGA = 91
ISYM = 0
LREAL = .FALSE.
ISTART = 0
ICHARG = 2
ISMEAR = 2
SIGMA = 0.1
IBRION = 2
ISIF = 2
NSW = 200
POTIM = 0.5
NELMIN = 4
NELM = 200
LWAVE  = .FALSE.
LCHARG = .FALSE.
KPOINT
Automatic
0
Monhkorst-Pack
5  5  2
0  0  0

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