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    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 【求助】CASTEP中关于原子固定的问题
51/1返回列表
查看: 1233  |  回复: 3
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前主题已经存档。
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

vegalew

金虫 (小有名气)

[交流] 【求助】CASTEP中关于原子固定的问题

我优化晶体的表面的时候选择了四层原子，要固定下面两层，操作是选种要固定的原子，在Modify，Constrants里把固定XYZ选中，没有把相对坐标固定（晶格参数a，b，c也没有进行优化），但是计算的时候中间优化到18步左右中间结果里我以前固定坐标的原子动，位移有0.1 Angstrom之多，这个时候我看动了的原子的属性还是被固定的，但是和初始位置比就是动了。。。CASTEP对固定supercell的某一部分是不是要做特殊设置？请了解情况的朋友指点一下

附上.cell文件：
%BLOCK LATTICE_CART
       3.798667631509041      -3.798667631509039      -9.693431150812931
       0.000000000000000      11.396002894527120       0.000000000000000
      16.649554537140201       0.000000000000000       6.524637449348870
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
  O   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
Ti   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx   0.xxxxxxxxxxxxxxxx
%ENDBLOCK POSITIONS_FRAC

%BLOCK KPOINTS_LIST
   0.0000000000000000   0.0000000000000000   0.0000000000000000       1.000000000000000
%ENDBLOCK KPOINTS_LIST

FIX_ALL_CELL : true

FIX_COM : false
%BLOCK IONIC_CONSTRAINTS
%ENDBLOCK IONIC_CONSTRAINTS

%BLOCK EXTERNAL_PRESSURE
    0.0000000000    0.0000000000    0.0000000000
                    0.0000000000    0.0000000000
                                    0.0000000000
%ENDBLOCK EXTERNAL_PRESSURE

%BLOCK SPECIES_MASS
       O     15.9989995956
      Ti     47.9000015259
%ENDBLOCK SPECIES_MASS

%BLOCK SPECIES_POT
       O  O_00PBE.usp
      Ti  Ti_00PBE.usp
%ENDBLOCK SPECIES_POT

%BLOCK SPECIES_LCAO_STATES
       O         2
      Ti         5
%ENDBLOCK SPECIES_LCAO_STATES

[ Last edited by freshgirl on 2009-6-28 at 22:03 ]
回复此楼

» 猜你喜欢
1楼 2008-01-25 13:11:43
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

buble

金虫 (著名写手)
仅固定相对坐标就可以，
赞一下 回复此楼
3楼2008-01-25 15:16:59
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 4 个回答

buble

金虫 (著名写手)
★ ★
zzgyb(金币+2,VIP+0):谢谢您的帮助，欢迎您常来计算模拟版！
都需要固定，相对坐标也要固定，
CASTEP can perform geometry optimization with constraints applied. The simplest type of constraint is to fix the atom positions. In CASTEP, this means fixing the fractional coordinates of the atoms.
赞一下(10人) 回复此楼
2楼2008-01-25 14:26:51
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

vegalew

金虫 (小有名气)
谢谢楼上的 经过测试已经成功
赞一下 回复此楼
4楼2008-01-31 16:54:43
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 4 个回答
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[基金申请] 欢迎发来filecode的Mz6后的代码验证其规律 +41 医学老男孩 2026-08-13 94/4700 2026-08-18 10:20 by 医学老男孩
[论文投稿] 投稿咨询 +3 wwm09 2026-08-17 4/200 2026-08-18 09:52 by xs74101122
[基金申请] 时间戳变了，能看出什么问题？ +4 基诺咪客 2026-08-17 5/250 2026-08-18 08:03 by 基诺咪客
[基金申请] 93BebMhtakh前后11位开头都是大写 +4 且听虎啸 2026-08-17 5/250 2026-08-18 00:49 by 蔡棒棒菂
[基金申请] 感觉是下周放榜了 +6 angus9576 2026-08-17 11/550 2026-08-17 23:57 by angus9576
[基金申请] filecode=后面第一个是大写字母 +8 wangze12014 2026-08-14 10/500 2026-08-17 17:05 by xter9665
[基金申请] 今天系统多次维护，明天很可能放榜！ +8 zju2000 2026-08-16 9/450 2026-08-17 12:20 by lmz0216
[基金申请] 时间戳又变了8-15 +13 archvillain 2026-08-15 25/1250 2026-08-16 20:13 by zhaosm1982
[基金申请] 2027广东省杰青 +3 奶牛小黑 2026-08-15 6/300 2026-08-16 20:07 by 奶牛小黑
[基金申请] 快农历七夕节了，轻松一下，男人悄悄话，女施主请不要进来。 +3 Tide man 2026-08-14 3/150 2026-08-16 17:47 by jurkat.1640
[基金申请] 咱们一起用铁证分析2026国家社科基金中标与否 +7 启萌科技 2026-08-12 26/1300 2026-08-16 12:35 by 启萌科技
[精细化工] 招聘 金属平磨液，抛光液研发工程师 +3 小天0311 2026-08-14 3/150 2026-08-16 07:31 by H9PLUS
[基金申请] 各位道友，我要去昆明玩几天，回来见。 +7 Tide man 2026-08-14 8/400 2026-08-15 01:11 by arzu_hma
[基金申请] 是这周出结果还是下周出结果？ +4 yuleib84 2026-08-11 4/200 2026-08-14 23:05 by lfy8008
[硕博家园] 读博的好处 +4 lnee 2026-08-11 4/200 2026-08-14 10:20 by ahsoarli
[基金申请] 重要来源：本周末出结果 +10 瞬息宇宙 2026-08-12 10/500 2026-08-13 15:46 by likettle
[基金申请] 不应该看fileCode +7 且听虎啸 2026-08-12 9/450 2026-08-13 14:27 by flydreamws
[基金申请] Filecode 又变了，巨变 +3 WH3796 2026-08-12 4/200 2026-08-13 14:13 by 小木虫6752397
[基金申请] 结合人工智能，周易传统文化，filecode打分制来了，3分以上希望很大。 +3 Tide man 2026-08-12 4/200 2026-08-13 08:35 by ZJTJZ
[基金申请] 2019年青年基金涵评意见，大家看看几个A，几个B? +11 Tide man 2026-08-11 11/550 2026-08-13 07:35 by 撸猫猫
信息提示
关闭
请填处理意见
关闭