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yanglina062

银虫 (小有名气)

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虫号: 1573758
注册: 2012-01-11
专业: 理论和计算化学

[求助] 声子计算出错

以苯环为例子进行声子计算测试，scf计算正常结束，可是声子计算进行不能正常进行，请大家帮我看看，谢谢！输入文件如下：

phonons of c6h6  at Gamma
&inputph
  tr2_ph=1.0d-12,
  prefix='c6h6',
  epsil=.true.,
  trans=.ture.,
  amass(C)=12.011,
  amass(H)=1.00,
  outdir='/scratch/',
  fildyn='c6h6.dynG',
  fildrho='c6h6.drho',
/
0.0 0.0 0.0
输出文件如下：

Program PHONON v.4.3.2    starts on 11Oct2012 at 18:25:19

   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/ ... ng_Quantum-ESPRESSO

   Parallel version (MPI), running on    6 processors
   R & G space division:  proc/pool = 6

   Ultrasoft (Vanderbilt) Pseudopotentials

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from phq_readin : error #       17
   reading inputph namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from phq_readin : error #       17
   reading inputph namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from phq_readin : error #       17
   reading inputph namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from phq_readin : error #       17
   reading inputph namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from phq_readin : error #       17
   reading inputph namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

   stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from phq_readin : error #       17
   reading inputph namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
rank 0 in job 1  c4_40031 caused collective abort of all ranks
  exit status of rank 0: return code 0

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