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[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
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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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2楼2016-06-08 00:24:06
3楼2016-06-08 08:03:44
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