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Dirac12345

新虫 (小有名气)

应助: 1 (幼儿园)
金币: 12
散金: 19
红花: 8
帖子: 88
在线: 64.4小时
虫号: 2638624
注册: 2013-09-05

[交流] QE 计算MD 计算提示read_namelist 错误已有1人参与

RT。检查半天也没发现哪错了？到底哪错了呢？
&control
  title = graphene_test
  calculation = 'md',
  dt = 20.67055,
  nstep = 250,
  pseudo_dir = '/home/rcf-proj2/op/wl_903/I_int.save',
  outdir = '/home/rcf-proj2/op/wl_903/graphene/md',
  prefix = 'graphene_md',
  disk_io = 'low',
/
&system
  ibrav = 0,
  celldm(1) = 1.8897,
  nat = 100,
  ntyp = 1,
  nspin = 1,
#  nbnd = 112,
  ecutwfc = 40,
  ecutrho = 400,
  tot_charge = 0.0,
  nosym = .true.,
#  input_dft = 'PBE'
/
&electrons
  electron_maxstep = 300,
  conv_thr = 1.D-5,
  mixing_beta = 0.45,
/
&IONS
  ion_dynamics = 'verlet',
  ion_temperature = 'andersen',
  tempw = 300.00 ,
  nraise = 25,
  pot_extrapolation = 'second_order',
  wfc_extrapolation = 'second_order',
/
ATOMIC_SPECIES
C  12.01  C.star1s-pbe-rrkjus.UPF

K_POINTS {gamma}

CELL_PARAMETERS { alat }
   21.2999992371       0.0000000000       0.0000000000
      0.0000000000       12.3000001907       0.0000000000
      0.0000000000       0.0000000000       20.0000000000

ATOMIC_POSITIONS { crystal }
C 0.031950001 0.068640001 0.526300013
C 0.065289997 0.168640003 0.526300013
C 0.131970003 0.168640003 0.526300013
C 0.165309995 0.068640001 0.526300013
C 0.23195          0.068640001 0.526300013
C 0.265289992 0.168640003 0.526300013
C 0.331970006 0.168640003 0.526300013
C 0.365310013 0.068640001 0.526300013
C 0.431950003 0.068640001 0.526300013
C 0.46529001 0.168640003 0.526300013
C 0.531970024 0.168640003 0.526300013
C 0.565310001 0.068640001 0.526300013
C 0.631950021 0.068640001 0.526300013
C 0.665289998 0.168640003 0.526300013
C 0.731970012 0.168640003 0.526300013
C 0.765309989 0.068640001 0.526300013
C 0.831950009 0.068640001 0.526300013
C 0.865289986 0.168640003 0.526300013
C 0.93197          0.168640003 0.526300013
C 0.965309978 0.068640001 0.526300013
C 0.031950001 0.268640012 0.526300013
C 0.065289997 0.368640006 0.526300013
C 0.131970003 0.368640006 0.526300013
C 0.165309995 0.268640012 0.526300013
C 0.23195          0.268640012 0.526300013
C 0.265289992 0.368640006 0.526300013
C 0.331970006 0.368640006 0.526300013
C 0.365310013 0.268640012 0.526300013
C 0.431950003 0.268640012 0.526300013
C 0.46529001 0.368640006 0.526300013
C 0.531970024 0.368640006 0.526300013
C 0.565310001 0.268640012 0.526300013
C 0.631950021 0.268640012 0.526300013
C 0.665289998 0.368640006 0.526300013
C 0.731970012 0.368640006 0.526300013
C 0.765309989 0.268640012 0.526300013
C 0.831950009 0.268640012 0.526300013
C 0.865289986 0.368640006 0.526300013
C 0.93197          0.368640006 0.526300013
C 0.965309978 0.268640012 0.526300013
C 0.031950001 0.46864          0.526300013
C 0.065289997 0.568639994 0.526300013
C 0.131970003 0.568639994 0.526300013
C 0.165309995 0.46864          0.526300013
C 0.23195          0.46864          0.526300013
C 0.265289992 0.568639994 0.526300013
C 0.331970006 0.568639994 0.526300013
C 0.365310013 0.46864          0.526300013
C 0.431950003 0.46864          0.526300013
C 0.46529001 0.568639994 0.526300013
C 0.531970024 0.568639994 0.526300013
C 0.565310001 0.46864          0.526300013
C 0.631950021 0.46864          0.526300013
C 0.665289998 0.568639994 0.526300013
C 0.731970012 0.568639994 0.526300013
C 0.765309989 0.46864          0.526300013
C 0.831950009 0.46864          0.526300013
C 0.865289986 0.568639994 0.526300013
C 0.93197          0.568639994 0.526300013
C 0.965309978 0.46864          0.526300013
C 0.031950001 0.668640018 0.526300013
C 0.065289997 0.768639982 0.526300013
C 0.131970003 0.768639982 0.526300013
C 0.165309995 0.668640018 0.526300013
C 0.23195          0.668640018 0.526300013
C 0.265289992 0.768639982 0.526300013
C 0.331970006 0.768639982 0.526300013
C 0.365310013 0.668640018 0.526300013
C 0.431950003 0.668640018 0.526300013
C 0.46529001 0.768639982 0.526300013
C 0.531970024 0.768639982 0.526300013
C 0.565310001 0.668640018 0.526300013
C 0.631950021 0.668640018 0.526300013
C 0.665289998 0.768639982 0.526300013
C 0.731970012 0.768639982 0.526300013
C 0.765309989 0.668640018 0.526300013
C 0.831950009 0.668640018 0.526300013
C 0.865289986 0.768639982 0.526300013
C 0.93197          0.768639982 0.526300013
C 0.965309978 0.668640018 0.526300013
C 0.031950001 0.868640006 0.526300013
C 0.065289997 0.968640029 0.526300013
C 0.131970003 0.968640029 0.526300013
C 0.165309995 0.868640006 0.526300013
C 0.23195          0.868640006 0.526300013
C 0.265289992 0.968640029 0.526300013
C 0.331970006 0.968640029 0.526300013
C 0.365310013 0.868640006 0.526300013
C 0.431950003 0.868640006 0.526300013
C 0.46529001 0.968640029 0.526300013
C 0.531970024 0.968640029 0.526300013
C 0.565310001 0.868640006 0.526300013
C 0.631950021 0.868640006 0.526300013
C 0.665289998 0.968640029 0.526300013
C 0.731970012 0.968640029 0.526300013
C 0.765309989 0.868640006 0.526300013
C 0.831950009 0.868640006 0.526300013
C 0.865289986 0.968640029 0.526300013
C 0.93197          0.968640029 0.526300013
C 0.965309978 0.868640006 0.526300013

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