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qdc19800214

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注册: 2011-07-14
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专业: 凝聚态物性 II ：电子结构

[求助] pw5.4.0 计算电声耦合，出现 Wrong classes for C_3v

请问我用pwscf 5.4.0计算电声耦合，有的体系好用，有的体系就会出现错误。求指教，谢谢！

我的ph是这样的：Electron-phonon coefficients for 2ph
&inputph
  tr2_ph=1.0d-14
  prefix='2ph',
  fildvscf='2phdv',
  amass(1)=12.0107,amass(2)=10.811,
  outdir='./tmp/',
  fildyn='2ph.dyn',
  electron_phonon='interpolated',
  el_ph_sigma=0.005,
  trans=.true.,
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
/

出现的错误提示：
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine divide_class (1):
   Wrong classes for C_3v
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine divide_class (1):
   Wrong classes for C_3v
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
rank 5 in job 1  c15b2_54187 caused collective abort of all ranks
  exit status of rank 5: killed by signal 9
rank 2 in job 1  c15b2_54187 caused collective abort of all ranks
  exit status of rank 2: killed by signal 9

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

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