24小时热门版块排行榜    

查看: 1547  |  回复: 12

caesarly

金虫 (小有名气)

引用回帖:
10楼: Originally posted by 月只蓝 at 2013-07-04 13:46:25
直接导入的cif很容易发生这种情况,空间群往往不对,需要自己rebuild...

那那个原子数目比例问题呢?是本来就应该是6:24?
11楼2013-07-04 13:47:55
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

月只蓝

主管区长 (职业作家)

引用回帖:
9楼: Originally posted by caesarly at 2013-07-04 10:57:19
我把空间群改成P63/MCM后就与你的一致了,cell文件就是先
CASTEP-Calculation-Files-Save filies,
然后在电脑的
库-文档-Materials Studio Projects-Untitled Files-Documents中找到你刚才建立的files,里面有 ...

是的,里面显示
%BLOCK POSITIONS_FRAC
  O   0.3745000000000003   0.1830000000000001   0.2500000000000000
  O  -0.1830000000000001   0.1915000000000002   0.2500000000000000
  O  -0.1915000000000003  -0.3745000000000003   0.2500000000000000
  O  -0.3745000000000003  -0.1830000000000001   0.7500000000000001
  O   0.1830000000000001  -0.1915000000000002   0.7500000000000001
  O   0.1915000000000003   0.3745000000000003   0.7500000000000001
  O   0.1830000000000001   0.3745000000000003   0.2500000000000000
  O   0.1915000000000003  -0.1830000000000001   0.2500000000000000
  O  -0.3745000000000003  -0.1915000000000003   0.2500000000000000
  O  -0.1830000000000001  -0.3745000000000003  -0.2500000000000000
  O  -0.1915000000000003   0.1830000000000001  -0.2500000000000000
  O   0.3745000000000003   0.1915000000000003  -0.2500000000000000
  O   0.4450000000000004   0.0000000000000001   0.0160000000000000
  O  -0.0000000000000000   0.4450000000000002   0.0160000000000000
  O  -0.4450000000000003  -0.4450000000000003   0.0160000000000000
  O  -0.4450000000000004  -0.0000000000000001   0.5160000000000000
  O   0.0000000000000000  -0.4450000000000002   0.5160000000000000
  O   0.4450000000000003   0.4450000000000003   0.5160000000000000
  O   0.0000000000000000   0.4450000000000003   0.4840000000000000
  O   0.4450000000000003  -0.0000000000000000   0.4840000000000000
  O  -0.4450000000000004  -0.4450000000000003   0.4840000000000000
  O  -0.0000000000000000  -0.4450000000000003  -0.0160000000000000
  O  -0.4450000000000003   0.0000000000000000  -0.0160000000000000
  O   0.4450000000000004   0.4450000000000003  -0.0160000000000000
  W   0.4721000000000001  -0.0000000000000001   0.2500000000000000
  W   0.0000000000000001   0.4721000000000002   0.2500000000000000
  W  -0.4721000000000002  -0.4721000000000001   0.2500000000000000
  W  -0.4721000000000001   0.0000000000000001   0.7500000000000001
  W  -0.0000000000000001  -0.4721000000000002   0.7500000000000001
  W   0.4721000000000002   0.4721000000000001   0.7500000000000001
%ENDBLOCK POSITIONS_FRAC
   
    确实有6个W和24个O的坐标;不过,我个人的理解是,这是正常的,晶胞中显示坐标的原子比例,不定要和化学式的比例一致。比如你看cif中:
W1 W6+ 6 g 0.4721(13) 0 0.25 1. 0
O1 O2- 12 j 0.3745(92) 0.183(11) 0.25 1. 0
O2 O2- 12 k 0.445(19) 0 0.016(27) 0.5 0

W有一个坐标,而O有两个,这是晶胞中的坐标,由对应空间群的晶胞的周期性、对称性再衍生出我们看到的晶胞。
MATLAB、MS小问题、普通问题请发帖求助!时间精力有限,恕不接受无偿私信求助。
12楼2013-07-04 13:51:46
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

caesarly

金虫 (小有名气)

引用回帖:
12楼: Originally posted by 月只蓝 at 2013-07-04 13:51:46
是的,里面显示
%BLOCK POSITIONS_FRAC
  O   0.3745000000000003   0.1830000000000001   0.2500000000000000
  O  -0.1830000000000001   0.1915000000000002   0.2500000000000000
  O  -0.191500000000000 ...

恩。明白了。我之前也这样想过,只是觉得计算之前还是要谨慎起见,以免算的全白费了。谢谢你!
13楼2013-07-04 14:01:17
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 caesarly 的主题更新
信息提示
请填处理意见