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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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zzy870720z

荣誉版主 (文坛精英)

★ ★
minmin_0082003(金币+10):很奇怪，你修改其他的了吗，我修改了加上cell，还是不行。后面直接拷贝你给我的输入就运行了..... 2011-01-06 18:04:12
youzhizhe(金币+2):谢谢交流。 2011-01-06 22:44:20

引用回帖:

Originally posted by minmin_0082003 at 2011-01-06 17:31:20:

试过，不行，错误相同

我试过了，没有问题,都出几步了

CODE:

&CONTROL

  calculation    = "vc-relax",

  prefix         = "h-BN-v",

  nstep          = 500,

  pseudo_dir   = "./",

  outdir       = "./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,

/

&CELL

/

ATOMIC_SPECIES

B  10.811       B.pw91-n-van_ak.UPF

N  14.00674   N.pw91-van_ak.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

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7楼2011-01-06 17:55:01

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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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