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小木虫论坛-学术科研互动平台 » 计算模拟区 » 计算模拟 » 用虫友提供的ICSD数据在MS里自建晶胞时出现的问题
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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？
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11楼2013-07-04 13:47:55
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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。
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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
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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！
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13楼2013-07-04 14:01:17
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