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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

金虫 (正式写手)

引用回帖:

Originally posted by zzy870720z at 2011-01-06 17:33:08:

不过感觉你的晶格参数有些问题
celldm（3）=5.xx*celldm（1）
好像很大啊

谢谢，cell3没有单位了，晕乎乎了，想成是Ang直接又除以0.5....转化成波尔了，灰常感谢

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8楼2011-01-06 18:07:41

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查看全部 12 个回答

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

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖