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赵奇一

新虫 (小有名气)

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虫号: 2798451
注册: 2013-11-13
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专业: 粒子物理学和场论

[求助] QE并行求PDOS报错

并行求PDOS，终端显示：
[customer@node01 ~]$ mpirun -np 4 projwfc.x<MC.pdos.in>MC.pdos.out
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
输出pdos.out文件显示：
Program PROJWFC v.5.1 starts on 15Jul2015 at  9:12:44

   This program is part of the open-source Quantum ESPRESSO suite
   for quantum simulation of materials; please cite
      "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
      URL http://www.quantum-espresso.org",
   in publications or presentations arising from this work. More details at
   http://www.quantum-espresso.org/quote

   Parallel version (MPI), running on    4 processors
   R & G space division:  proc/nbgrp/npool/nimage =    4

Info: using nr1, nr2, nr3 values from input

Info: using nr1s, nr2s, nr3s values from input

   IMPORTANT: XC functional enforced from input :
   Exchange-correlation    = PBE ( 1  4  3  4 0)
   Any further DFT definition will be discarded
   Please, verify this is what you really want

            file C.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized
            file S.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized
            file Mo.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized

   Parallelization info
   --------------------
   sticks: dense  smooth    PW    G-vecs: dense smooth    PW
   Min       469    156    46             31535    6036    990
   Max       470    157    47             31540    6050    995
   Sum       1879    625 187             126155 24179 3975

   Gaussian broadening (read from input): ngauss,degauss= 1 0.020000

   Calling projwave ....

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):
   error while reading from file "/home/customer/./MC.wfc2"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):
   error while reading from file "/home/customer/./MC.wfc3"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):
   error while reading from file "/home/customer/./MC.wfc4"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
请问是什么原因，不太懂该怎么处理？

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