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zzy1123

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专业: 凝聚态物性 II ：电子结构

[交流] 【求助】结构优化过程程序运行中断

WARNING: Sub-Space-Matrix is not hermitian in DAV          1
  5.402047782120960E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV          1
  5.402047782120960E-005

log 文件给出这样的提示，然后程序就自动停止执行，请教高手这是为什么？要怎么解决？

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1楼 2009-10-10 10:23:05

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wangzg9292

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fegg7502(金币+1,VIP+0):鼓励交流2 10-17 17:33

同问一个问题，我在优化后做静态计算把CONTCAR copy成POSCAR后，为什么出现这个错误，原先的POSCAR都可以
vasp.4.6.36 17Feb09 complex
POSCAR found :  2 types and 16 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             00000000004AE4C6  Unknown             Unknown  Unknown
vasp             00000000004AA464  Unknown             Unknown  Unknown
vasp             000000000041CBE8  Unknown             Unknown  Unknown
vasp             0000000000415CBC  Unknown             Unknown  Unknown
libc.so.6       0000003A4DC1C3FB  Unknown             Unknown  Unknown
vasp             0000000000415BEA  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             00000000004AE4C6  Unknown             Unknown  Unknown
vasp             00000000004AA464  Unknown             Unknown  Unknown
vasp             000000000041CBE8  Unknown             Unknown  Unknown
vasp             0000000000415CBC  Unknown             Unknown  Unknown
libc.so.6       0000003A4DC1C3FB  Unknown             Unknown  Unknown
vasp             0000000000415BEA  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             00000000004AE4C6  Unknown             Unknown  Unknown
vasp             00000000004AA464  Unknown             Unknown  Unknown
vasp             000000000041CBE8  Unknown             Unknown  Unknown
vasp             0000000000415CBC  Unknown             Unknown  Unknown
libc.so.6       0000003A4DC1C3FB  Unknown             Unknown  Unknown
vasp             0000000000415BEA  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             00000000004AE4C6  Unknown             Unknown  Unknown
vasp             00000000004AA464  Unknown             Unknown  Unknown
vasp             000000000041CBE8  Unknown             Unknown  Unknown
vasp             0000000000415CBC  Unknown             Unknown  Unknown
libc.so.6       0000003A4DC1C3FB  Unknown             Unknown  Unknown
vasp             0000000000415BEA  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             00000000004AE4C6  Unknown             Unknown  Unknown
vasp             00000000004AA464  Unknown             Unknown  Unknown
vasp             000000000041CBE8  Unknown             Unknown  Unknown
vasp             0000000000415CBC  Unknown             Unknown  Unknown
libc.so.6       0000003A4DC1C3FB  Unknown             Unknown  Unknown
vasp             0000000000415BEA  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             00000000004AE4C6  Unknown             Unknown  Unknown
vasp             00000000004AA464  Unknown             Unknown  Unknown
vasp             000000000041CBE8  Unknown             Unknown  Unknown
vasp             0000000000415CBC  Unknown             Unknown  Unknown
libc.so.6       0000003A4DC1C3FB  Unknown             Unknown  Unknown
vasp             0000000000415BEA  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             00000000004AE4C6  Unknown             Unknown  Unknown
vasp             00000000004AA464  Unknown             Unknown  Unknown
vasp             000000000041CBE8  Unknown             Unknown  Unknown
vasp             0000000000415CBC  Unknown             Unknown  Unknown
libc.so.6       0000003A4DC1C3FB  Unknown             Unknown  Unknown
vasp             0000000000415BEA  Unknown             Unknown  Unknown
--------------------------------------------------------------------------
mpirun has exited due to process rank 1 with PID 396 on
node node4 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------