24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

minmin_0082003

金虫 (正式写手)

[交流] 【求助完结】calculation = "relax" 改为 “vc-relax"，

我优化一个六面体的结构。在不优化晶胞的情况下可以顺利进行，优化已经结束。但是想优化晶胞试试，结果就报错了，除了calculation = "relax"这个参数，其他均未修改，不知道错在何处。
&CONTROL
  calculation = "vc-relax",
  prefix       = "h-BN-v",
  nstep       = 500,
  pseudo_dir = "/home/PWscf/BN",
  outdir    = "/home/PWscf/outdir",
/
&SYSTEM
  ibrav                = 4,
  celldm(1)             = 4.7318,
  celldm(3)             = 5.02308,
  nat                   = 4,
  ntyp                = 2,
  ecutwfc             = 120.0D0,
  nspin                = 1,
/
&ELECTRONS
  conv_thr = 1.0D-8,
  mixing_beta = 0.3D0,
  electron_maxstep = 400,
/
&IONS
  ds             = 1.D-8,
/
ATOMIC_SPECIES
B  10.811    B.UPF
N  14.00674    N.UPF
ATOMIC_POSITIONS { angstrom }
B 0.00000000 0.00000000 1.66400000
N 1.25200000 0.72284254 1.66400000
N 0.00000000 0.00000000 4.99200000
B 1.25200000 0.72284254 4.99200000
K_POINTS {automatic}
10 10 10 0 0 0

[ Last edited by minmin_0082003 on 2011-1-6 at 18:28 ]

回复此楼

» 猜你喜欢

实名举报：华南理工大学物理与光电学院副院长李志远婚内两次出轨女学生（博士）已经有8人回复
现代”学阀”该如何界定已经有7人回复
各位大神，目前国内有哪些比较好用的逆合成软件？已经有12人回复
我的奶奶已经有3人回复
申博发邮件已经有10人回复
国社科系统bug了，是不是要放榜了？已经有9人回复
上海工程技术大学激光智能制造课题组｜2027级博士研究生招生公告已经有8人回复
上海工程技术大学激光智能制造课题组招收博士研究生已经有8人回复

» 本主题相关价值贴推荐，对您同样有帮助:

两个问题请教：1、个人简历的五号字体能改为小四吗？2、。。已经有6人回复
软PVC造粒的相关问题急求助已经有9人回复
学临床医学出身转行做VC投资的人向学数学的同学表达敬意已经有13人回复
VC的画图框架中，谁用的比较多？已经有17人回复
【求助】VC的抗氧化到底有多强已经有7人回复
【求助】本人对C语言有一点基础，打算学习一VC，请各位推荐几本经典入门教材已经有17人回复
【求助】能还原硝酸银的‘Vc’是什么药剂呀已经有9人回复
【求助】VC的一个小问题已经有30人回复
【求助】求人给个vc-md的模版已经有4人回复
【交流】VC++, C#, VB答疑专贴已经有145人回复
【原创】-（专栏文章）化学反应体系中Broken symmetry Calculation的简要介绍已经有37人回复

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2011-01-06 17:13:19

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

minmin_0082003

金虫 (正式写手)

引用回帖:

Originally posted by zzy870720z at 2011-01-06 17:17:32:
什么错误总得给出来大家看下啊

错误如下。不好意思
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from  read_namelists  : error #       1
   reading namelist cell
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from  read_namelists  : error #       1
   reading namelist cell
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from  read_namelists  : error #       1
   reading namelist cell
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from  read_namelists  : error #       1
   reading namelist cell
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 3
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 2