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yysing新虫 (初入文坛)
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[求助]
提交作业之后报错，大家帮忙看看
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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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