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

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

AI论文写作工具：是科研加速器还是学术作弊器？已经有5人回复
Bioresource Technology期刊，第一次返修的时候被退回好几次了已经有8人回复
寻求一种能扛住强氧化性腐蚀性的容器密封件已经有7人回复
到新单位后，换了新的研究方向，没有团队，持续积累2区以上论文，能申请到面上吗已经有8人回复
申请2026年博士已经有6人回复
请问哪里可以有青B申请的本子可以借鉴一下。已经有5人回复
2025冷门绝学什么时候出结果已经有7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 17:33:08:

不过感觉你的晶格参数有些问题
celldm（3）=5.xx*celldm（1）
好像很大啊

谢谢，cell3没有单位了，晕乎乎了，想成是Ang直接又除以0.5....转化成波尔了，灰常感谢

赞一下

回复此楼

8楼2011-01-06 18:07:41

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 12 个回答

zzy870720z

荣誉版主 (文坛精英)

什么错误总得给出来大家看下啊

赞一下

回复此楼

2楼2011-01-06 17:17:32

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

赞一下

回复此楼

3楼2011-01-06 17:18:58

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖