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Dirac12345新蟲 (小有名氣)
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QE 計算MD 計算提示read_namelist 錯誤 已有1人參與
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RT。 檢查半天也沒發(fā)現(xiàn)哪錯了？ 到底哪錯了呢？ &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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