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新虫 (初入文坛)

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金币: 9.5
帖子: 8
在线: 43小时
虫号: 3498161
注册: 2014-10-25
性别: MM
专业: 凝聚态物性I:结构、力学和

[求助] 提交作业之后报错，大家帮忙看看

这是我的输入文件：
&control
title       = 'MD Simulation',
calculation = 'cp',
restart_mode  = 'restart',
ndw          = 51
nstep       = 100000
iprint       = 1000
isave       = 100000
tstress    = .TRUE.,
tprnfor    = .TRUE.,
dt          = 4.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix       = 'CH3NO2_CP',
pseudo_dir='/home/wy/espresso-5.4.0/pseudo/',
outdir='/home/wy/espresso-5.4.0/tempdir/',
/
&system
ibrav       = 8,
A          = 5.1832,
B          = 6.2357,
C          = 8.5181,
cosAB       = 0.0,
cosAC       = 0.0,
cosBC       = 0.0,
nat          = 28,
ntyp       = 4,
ecutwfc    = 70.0,
input_dft    = 'PBE',
vdw_corr    = 'DFT-D',
london_rcut = 200.0,
/
&electrons
electron_dynamics = 'cg',
emass          = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
&ions
ion_dynamics = 'none',
/
&cell
cell_dynamics = 'none',
press = 0.0d0,
/
ATOMIC SPECIES
  C 12.0d0 C.pbe-mt_fhi.UPF
  H 1.00d0 H.pbe-mt_fhi.UPF
  N 11.0d0 N.pbe-mt_fhi.UPF
  O 16.0d0 O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS (angstrom)
C  0.689365607 6.577416569 3.213027383
H  0.391331582 6.745780160 2.195114338
H -0.080857918 6.071701009 3.765000214
H  0.971850000 7.496558884 3.692596281
N  1.879428313 5.696935692 3.193435803
O  2.684379229 5.781117487 4.092095206
O  1.978427487 4.892530341 2.277739910
C  1.902234393 -0.341716569 7.472077383
H  2.200268418 -0.510080160 6.454164338
H  2.672457918 0.163998991 8.024050214
H  1.619750000 -1.260858884 7.951646281
N  0.712171687 0.538764308 7.452485803
O -0.092779229 0.454582513 8.351145206
O  0.613172513 1.343169659 6.536789910
C  4.493834393 3.459566569 1.046022617
H  4.791868418 3.627930160 2.063935662
H  5.264057918 2.953851009 0.494049786
H  4.211350000 4.378708884 0.566453719
N  3.303771687 2.579085692 1.065614197
O  2.498820771 2.663267487 0.166954794
O  3.204772513 1.774680341 1.981310090
C  3.280965607 2.776133431 5.305072617
H  2.982931582 2.607769840 6.322985662
H  2.510742082 3.281848991 4.753099786
H  3.563450000 1.856991116 4.825503719
N  4.471028313 3.656614308 5.324664197
O  5.275979229 3.572432513 4.426004794
O  4.570027487 4.461019659 6.240360090
提交之后总显示 Waiting for input...
   Reading input from standard input

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine  read_namelists (1):
   reading namelist ions

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine  read_namelists (1):
   reading namelist ions
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
应该是ions的设置吧，可是我看了看，没看出什么问题？求哪位帮忙给看看

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1楼 2016-06-22 17:33:48

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