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[求助]
用vasp优化CO结构，机器不算，不知道哪出错了？高手来帮帮我！ 已有3人参与
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各位前辈，大家好： 我想用vasp优化CO的结构，结果机器不算，我把我的结果贴出来，希望高手来看看到底是哪里出错了？ JOBID: 43569.cn061 The job was started at Wed Jan 22 13:30:29 CST 2014 The job was running at cn015. running on 4 nodes distr: one band on 1 nodes, 4 groups vasp.5.2.12 26May11 complex POSCAR found type information on POSCAR C O POSCAR found : 2 types and 2 ions forrtl: severe (59): list-directed I/O syntax error, unit 10, file /data/tmp/lhkang/43569.cn061/POTCAR Image PC Routine Line Source vasp 0000000001138CB7 Unknown Unknown Unknown vasp 0000000001136FF2 Unknown Unknown Unknown vasp 0000000001102554 Unknown Unknown Unknown vasp 00000000010C94E0 Unknown Unknown Unknown vasp 00000000010C9130 Unknown Unknown Unknown vasp 00000000010E956A Unknown Unknown Unknown vasp 00000000010E8B8F Unknown Unknown Unknown vasp 000000000050C1CB Unknown Unknown Unknown vasp 0000000000446641 Unknown Unknown Unknown vasp 000000000044418A Unknown Unknown Unknown libc.so.6 0000003BFA01D994 Unknown Unknown Unknown vasp 00000000004440B1 Unknown Unknown Unknown -------------------------------------------------------------------------- mpirun has exited due to process rank 2 with PID 14351 on node cn015 exiting without calling "finalize". This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). -------------------------------------------------------------------------- forrtl: severe (59): list-directed I/O syntax error, unit 10, file /data/tmp/lhkang/43569.cn061/POTCAR Image PC Routine Line Source vasp 0000000001138CB7 Unknown Unknown Unknown vasp 0000000001136FF2 Unknown Unknown Unknown vasp 0000000001102554 Unknown Unknown Unknown vasp 00000000010C94E0 Unknown Unknown Unknown vasp 00000000010C9130 Unknown Unknown Unknown vasp 00000000010E956A Unknown Unknown Unknown vasp 00000000010E8B8F Unknown Unknown Unknown vasp 000000000050C1CB Unknown Unknown Unknown vasp 0000000000446641 Unknown Unknown Unknown vasp 000000000044418A Unknown Unknown Unknown libc.so.6 0000003BFA01D994 Unknown Unknown Unknown vasp 00000000004440B1 Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /data/tmp/lhkang/43569.cn061/POTCAR Image PC Routine Line Source vasp 0000000001138CB7 Unknown Unknown Unknown vasp 0000000001136FF2 Unknown Unknown Unknown vasp 0000000001102554 Unknown Unknown Unknown vasp 00000000010C94E0 Unknown Unknown Unknown vasp 00000000010C9130 Unknown Unknown Unknown vasp 00000000010E956A Unknown Unknown Unknown vasp 00000000010E8B8F Unknown Unknown Unknown vasp 000000000050C1CB Unknown Unknown Unknown vasp 0000000000446641 Unknown Unknown Unknown vasp 000000000044418A Unknown Unknown Unknown libc.so.6 0000003BFA01D994 Unknown Unknown Unknown vasp 00000000004440B1 Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /data/tmp/lhkang/43569.cn061/POTCAR Image PC Routine Line Source vasp 0000000001138CB7 Unknown Unknown Unknown vasp 0000000001136FF2 Unknown Unknown Unknown vasp 0000000001102554 Unknown Unknown Unknown vasp 00000000010C94E0 Unknown Unknown Unknown vasp 00000000010C9130 Unknown Unknown Unknown vasp 00000000010E956A Unknown Unknown Unknown vasp 00000000010E8B8F Unknown Unknown Unknown vasp 000000000050C1CB Unknown Unknown Unknown vasp 0000000000446641 Unknown Unknown Unknown vasp 000000000044418A Unknown Unknown Unknown libc.so.6 0000003BFA01D994 Unknown Unknown Unknown vasp 00000000004440B1 Unknown Unknown Unknown The job was finished at Wed Jan 22 13:30:32 CST 2014 -------------------------------------------------------- |
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4楼2014-01-22 17:34:04
2楼2014-01-22 14:20:34
3楼2014-01-22 17:25:42
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我已反复检查了我的POTCAR，没有问题呀，我想是不是其他的输入文件有误，造成了跟POTCAR不配，我把我的其他三个文件贴出来。 POSCAR： CO file 1.0 8.0000000000 0.0000000000 0.0000000000 0.0000000000 8.0000000000 0.0000000000 0.0000000000 0.0000000000 8.0000000000 C O 1 1 Direct 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.141039997 INCAR： SYSTEM = CO ENCUT = 520 ISTART = 0; ICHARG = 2 ISMEAR = 1; SIGMA = 0.1 NSW = 60; IBRION = 2 ISIF = 2 POTIM = 0.2 EDIFF = 1E-6; EDIFFG = -1E-3 PREC = Accurate KPOINTS： Gamma-point only 1 rec 0 0 0 1 求前辈帮我仔细看一下这三个文件设置的是否合理？ |
5楼2014-01-23 09:15:56
