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sxm920119

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[交流] 能带计算问题

vasp_intel_openmp  0000000000549A64  Unknown             Unknown  Unknown
vasp_intel_openmp  00000000004566BC  Unknown             Unknown  Unknown
vasp_intel_openmp  00000000004308C6  Unknown             Unknown  Unknown
libc.so.6       000000347A61ECDD  Unknown             Unknown  Unknown
vasp_intel_openmp  00000000004307B9  Unknown             Unknown  Unknown

mpirun has exited due to process rank 1 with PID 31425 on
node node5 exiting improperly. There are two reasons this could occur:

1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.

2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"

This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
各位大神有没有人知道这个错误是为什么，我在算4个原子时的能带正常收敛输出。算72 个原子的就不正常乐，这是为什么呢，我选的K点高对称点不适合我的vasp吗？我的vasp是5.2.11，我的K点是：k-points along high symmetry lines
201
Reciprocal
  0.000000  0.000000  0.500000  1.00
  0.000000  0.016667  0.500000  1.00
  0.000000  0.033333  0.500000  1.00
  0.000000  0.050000  0.500000  1.00
  0.000000  0.066667  0.500000  1.00
  0.000000  0.083333  0.500000  1.00
  0.000000  0.100000  0.500000  1.00
  0.000000  0.116667  0.500000  1.00
  0.000000  0.133333  0.500000  1.00
  0.000000  0.150000  0.500000  1.00
  0.000000  0.166667  0.500000  1.00
  0.000000  0.183333  0.500000  1.00，
各位大神帮帮忙吧，我是个新手，完全不知道怎么回事啊！拜托拜托啊！

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1楼 2015-12-14 15:49:34

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

sxm920119

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引用回帖:

7楼: Originally posted by k258ghjup at 2015-12-21 04:49:35
多原子系統kpoint要設小比較好
但應該不是kpoint的問題導致你沒辦法算
你用grep E0 log檔看能量有突然爆掉嗎
有的話就要調Incar的edigf edigff了

奥，好的
谢谢啊

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