版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

北京石油化工学院2026年研究生招生接收调剂公告

返回列表

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

回复此楼

» 猜你喜欢

2026年华南师范大学欢迎化学，化工，生物，生医工等专业优秀学子加入！已经有5人回复
298求调剂已经有3人回复
数一英一271专硕（085401）求调剂，可跨已经有8人回复
295求调剂已经有4人回复
0856求调剂已经有5人回复
材料学硕333求调剂已经有10人回复
299求调剂已经有6人回复
一志愿郑州大学，080500学硕，总分317分求调剂已经有6人回复
289求调剂已经有12人回复
070305高分子化学与物理 304分求调剂已经有6人回复

» 本主题相关价值贴推荐，对您同样有帮助:

求助quantum-espresso使用问题！已经有5人回复

都是斯坦惹的祸

1楼 2015-03-20 08:21:59

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

liqizuiyang

木虫 (著名写手)

应助: 59 (初中生)
金币: 6859.5
散金: 261
红花: 94
帖子: 2093
在线: 708.9小时
虫号: 2366686
注册: 2013-03-21
性别: GG
专业: 凝聚态物性 II ：电子结构

★
小木虫: 金币+0.5, 给个红包，谢谢回帖

namelist中的注释只能以！开头，不能出现#。

CARDS可以出现！和#。

赞一下(1人)