| 查看: 1333 | 回复: 4 | |||
[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。 |
回复此楼» 猜你喜欢
新加坡ASTAR招收CSC或学校资助联培博士生/访问学生
已经有2人回复
-
求助Amsterdam Density Functional
已经有4人回复
-
专业论文润色/翻译怎么收费?
已经有141人回复
-
Postdoctoral Research Fellow Position in Causal Inference Weill CorneIl Medicine
已经有8人回复
-
武汉纺织大学全国重点实验室陈嵘教授团队招收2026级学术/专业型硕士研究生
已经有0人回复
-
国家级人才课题组招收2026年入学博士
已经有1人回复
-
国家级人才课题组招收2026年入学博士
已经有0人回复
-
国家级人才课题组招收2026年入学博士
已经有0人回复
-
大连海事大学船舶洁净能源研究中心2026年博士研究生招生启事
已经有10人回复
-
求 IEC 61340-4-11:2025
已经有0人回复
荷夏花秋叶
金虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 2478.9
- 散金: 262
- 红花: 1
- 帖子: 364
- 在线: 58.4小时
- 虫号: 2671953
- 注册: 2013-09-22
- 专业: 无机合成和制备化学
2楼2017-05-12 20:45:39
【答案】应助回帖
★ ★ ★ ★ ★
感谢参与，应助指数 +1
嘿花花呀: 金币+5, ★★★很有帮助 2017-05-17 08:25:34
感谢参与，应助指数 +1
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 |
3楼2017-05-13 02:23:39
saomuchong
新虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 22.3
- 散金: 5
- 帖子: 20
- 在线: 14.6小时
- 虫号: 6896066
- 注册: 2017-07-03
- 性别: GG
- 专业: 污染控制化学
4楼2018-08-07 16:38:44
MOPIDDTEA
铁虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 37.3
- 帖子: 14
- 在线: 1.5小时
- 虫号: 33665378
- 注册: 2023-04-27
- 性别: MM
- 专业: 环境分析化学
5楼2024-08-29 14:44:34
10