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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » QE(Pwscf) » 【求助完结】calculation = "relax" 改为 “vc-relax"，
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minmin_0082003

金虫 (正式写手)

[交流] 【求助完结】calculation = "relax" 改为 “vc-relax"，

我优化一个六面体的结构。在不优化晶胞的情况下可以顺利进行，优化已经结束。但是想优化晶胞试试，结果就报错了，除了calculation = "relax"这个参数，其他均未修改，不知道错在何处。
&CONTROL
  calculation    = "vc-relax",
  prefix         = "h-BN-v",
  nstep          = 500,
  pseudo_dir   = "/home/PWscf/BN",
  outdir       = "/home/PWscf/outdir",
/
&SYSTEM
  ibrav                  = 4,
  celldm(1)              = 4.7318,
  celldm(3)              = 5.02308,
  nat                    = 4,
  ntyp                   = 2,
  ecutwfc                = 120.0D0,
  nspin                  = 1,
/
&ELECTRONS
  conv_thr    = 1.0D-8,
  mixing_beta = 0.3D0,
  electron_maxstep = 400,
/
&IONS
  ds                = 1.D-8,
/
ATOMIC_SPECIES
B  10.811       B.UPF
N  14.00674     N.UPF
ATOMIC_POSITIONS { angstrom }
B 0.00000000    0.00000000    1.66400000
N 1.25200000    0.72284254    1.66400000
N 0.00000000    0.00000000    4.99200000
B 1.25200000    0.72284254    4.99200000
K_POINTS {automatic}
10 10 10 0 0 0

[ Last edited by minmin_0082003 on 2011-1-6 at 18:28 ]
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1楼2011-01-06 17:13:19
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minmin_0082003

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引用回帖:
Originally posted by zzy870720z at 2011-01-06 17:25:31:
提示读取namelist错误
你加上
&CELL
/
试试

试过，不行，错误相同
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5楼2011-01-06 17:31:20
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zzy870720z

荣誉版主 (文坛精英)
什么错误总得给出来大家看下啊
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2楼2011-01-06 17:17:32
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minmin_0082003

金虫 (正式写手)
引用回帖:
Originally posted by zzy870720z at 2011-01-06 17:17:32:
什么错误总得给出来大家看下啊

错误如下。不好意思
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  read_namelists  : error #         1
      reading namelist cell
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  read_namelists  : error #         1
      reading namelist cell
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  read_namelists  : error #         1
      reading namelist cell
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  read_namelists  : error #         1
      reading namelist cell
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 3
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 2
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3楼2011-01-06 17:18:58
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zzy870720z

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★
youzhizhe(金币+1):谢谢交流。 2011-01-06 22:43:43
提示读取namelist错误
你加上
&CELL
/
试试
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4楼2011-01-06 17:25:31
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