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嘿花花呀

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[求助] XAFS处理已有1人参与

最近在使用XAFS处理数据，使用Artemis导入CIF.文件时出现 Atoms is unable to use crystal date which has sites of partial occupancy, sorry. 这样的提示，请问知道的大神应该怎么解决啊，非常的感谢感谢。

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1楼 2017-05-12 19:34:43

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荷夏花秋叶

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请问你的XAFS在哪测试的？

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2楼2017-05-12 20:45:39

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嘿花花呀: 金币+5, ★★★很有帮助 2017-05-17 08:25:34

有dopant或vacancy吗？这个比较复杂了，参看：

The best approach to simulating a XANES spectrum on a doped material that I am aware of also involves running FEFF many times. One problem a colleague of mine asked me about some time ago was the situation of oxygen vacancies in Au2O3. After some discussion, the solution we came up with was to use Atoms to generate the feff.inp for the pure material. My friend then wrote a little computer program that would read in the feff.inp file, randomly remove oxygen atoms from the list, write the feff.inp file back out with the missing oxygens, and run FEFF. He would do this repeatedly, each time replacing a different set of randomly selected atoms and each time saving the result. This set of computed spectra was then averaged. New calculations were made and added to the running average until the result stopped changing. If I remember, it took about 10 calculations to converge.

This random substitution approach would work just as well for dopants as for vacancies.

http://muchong.com/bbs/viewthread.php?tid=11358004

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3楼2017-05-13 02:23:39

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