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Trouton

新虫 (小有名气)

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虫号: 1207174
注册: 2011-02-20
性别: GG
专业: 理论和计算化学

[求助] 我的PWSCF一直报错，貌似是输入问题，但不知错在哪，新手求指导。

我把报错的内容和输入文件都贴上来了，输入文件是按教程输入的，结构是在MS建模之后导入的，求高手指点，不胜感激。

报错内容：
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   task #       3
   from  read_namelists  : error #       19
   reading namelist system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%    from  read_namelists  : error #       19
   reading namelist system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

以下是输入文件：
&CONTROL
  title = ' AB1 ',
  calculation = 'cp',
  restart_mode = 'from_scratch',
  ndr = 51,
  ndw = 51,
  nstep  = 50,
  iprint = 10,
  tstress = .FALSE.,
  tprnfor = .TRUE.,
  dt = 2.0d0,
  etot_conv_thr = 1.d-6,
  ekin_conv_thr = 1.d-5,
  prefix = 'AB1_mol',
  pseudo_dir = './',
  outdir = './tmp/'
/

&SYSTEM
  ibrav = 8,
  celldm(1) = 2.855,
  celldm(2) = 0.905,
  celldm(3) = 0.924,
  celldm(4) = 0.0,
  celldm(5) = 0.0,
  celldm(6) = 0.0,
  nat  = 16,
  ntyp = 3,
  ecutwfc = 25.0,
  ecutrho = 240.0,
  occupation= 'smearing',
  smearing= 'gaussian',
  dgauss=0.02
/

&ELECTRONS
  emass = 300.d0,
  emass_cutoff = 2.5d0,
  orthogonalization = 'ortho',
  ortho_max = 50,
  maxiter = 500,
  electron_dynamics = 'sd',
/

&IONS
  ion_dynamics = 'none',
  ion_temperature = 'not_controlled',
/

  occupation= 'smearing',
  smearing= 'gaussian',
  dgauss=0.02
/

&ELECTRONS
  emass = 300.d0,
  emass_cutoff = 2.5d0,
  orthogonalization = 'ortho',
  ortho_max = 50,
  maxiter = 500,
  electron_dynamics = 'sd',
/
  ntyp = 3,
  ecutwfc = 25.0,
  ecutrho = 240.0,
  occupation= 'smearing',
  smearing= 'gaussian',
  dgauss=0.02
/

&ELECTRONS
  emass = 300.d0,
  emass_cutoff = 2.5d0,
  orthogonalization = 'ortho',
  ortho_max = 50,
  maxiter = 500,
  electron_dynamics = 'sd',
/

&IONS
  ion_dynamics = 'none',
  ion_temperature = 'not_controlled',
/

ATOMIC_SPECIES
H 1.00d0 H.pbe.UPF
B 10.81d0 B.pbe.UPF
N 14.00d0 N.pbe.UPF

ATOMIC_POSITIONS (crystal)
H 0.1400000005960460 0.1480000019073490 0.3970000147819520
H 0.1850000023841860 0.2639999985694890  -0.1000000014901160
H 0.3599999994039541  -0.1480000019073490 0.8970000147819521
H 0.3149999976158140  -0.2639999985694890 0.3999999985098840
H 0.6400000005960460  -0.1480000019073490 0.8970000147819521
H 0.6850000023841860  -0.2639999985694890 0.3999999985098840
H  -0.1400000005960460 0.1480000019073490 0.3970000147819520
H  -0.1850000023841860 0.2639999985694890  -0.1000000014901160
H 0.0000000000000000 0.4530000090599060 0.3409999907016750
H 0.0000000000000000  -0.0430000014603138  -0.0599999986588955
H 0.5000000000000000  -0.4530000090599060 0.8409999907016750
H 0.5000000000000000 0.0430000014603138 0.4400000013411045
B 0.0000000000000000 0.1850000023841860 0.0000000000000000
B 0.5000000000000000  -0.1850000023841860 0.5000000000000000
N 0.0000000000000000 0.2349999994039540 0.3140000104904170
N 0.5000000000000000  -0.2349999994039540 0.8140000104904169

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