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小木虫论坛-学术科研互动平台 » 科研生活区 » 专业外语 » 计算模拟 » artemis软件求助
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萌太奇是条鱼

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[求助] artemis软件求助

请问下EXAFS里的artemis软件有没有人熟练掌握，求指导
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1楼 2013-04-13 09:49:45
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hookhans

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【答案】应助回帖

感谢参与，应助指数 +1
有什么问题???
你到问呀
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2楼2013-04-15 11:22:02
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萌太奇是条鱼

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2楼: Originally posted by hookhans at 2013-04-15 11:22:02
有什么问题???
你到问呀

请教EXAFS中artemis软件的操作，我在athena中已经将实验数据处理过，feff 运算用的是PbO模型，在artemis中以Pb为中心先进行第一层的模拟，第一层为O，可是guess值如何变，fit结果中O——Pb 的距离R值总是跳跃性的变化，没有规律,请问在guess有什么技巧吗
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3楼2013-04-15 15:17:55
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hookhans

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zhtear99: 金币+2, 鼓励热心应助与交流，BB奖励哈~ 2013-04-15 16:29:34
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3楼: Originally posted by 萌太奇是条鱼 at 2013-04-15 15:17:55
请教EXAFS中artemis软件的操作，我在athena中已经将实验数据处理过，feff 运算用的是PbO模型，在artemis中以Pb为中心先进行第一层的模拟，第一层为O，可是guess值如何变，fit结果中O——Pb 的距离R值总是跳跃性的变 ...

That's a complicated question.
you can use the standard FEFF of the PbO to simulate first.
As for the guess, you can set some varibles as fixed, which are most likely. And then tune the others.

The best fitting result should see the k fitting results, not the R fitting. Only those fits both k and R well are acceptable.
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4楼2013-04-15 16:00:15
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萌太奇是条鱼

木虫 (小有名气)
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4楼: Originally posted by hookhans at 2013-04-15 16:00:15
That's a complicated question.
you can use the standard FEFF of the PbO to simulate first.
As for the guess, you can set some varibles as fixed, which are most likely. And then tune the others.  ...

FEFF运算里我就是选的Pb模型，先模拟的第一层，我已经set了一些值，我截图让你看看吧
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5楼2013-04-15 16:50:59
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萌太奇是条鱼

木虫 (小有名气)
引用回帖:
4楼: Originally posted by hookhans at 2013-04-15 16:00:15
That's a complicated question.
you can use the standard FEFF of the PbO to simulate first.
As for the guess, you can set some varibles as fixed, which are most likely. And then tune the others.  ...

FEFF 计算选的是PbO模型，刚写错了
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6楼2013-04-15 17:06:01
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hookhans

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萌太奇是条鱼: 金币+5, ★有帮助 2013-04-16 00:50:30
I cannot judge anyting from the data you provided. The following is the sequences to fitting with Artemis:
1) make sure that you calibrated the data well using calibration software,such as Athena, or something else. Make sure that the data are k3 weighted.
2) open the file in the Artmis, set the Fourier and fit parameters you need. You'd better use the Kaiser-Bessel mode, and fit k weights as the K3 weighted.
3) Then go to theory. Since PbO has known crystal strucutre. you can make new atom page and edit the FEFF of the PbO---Run atoms. then you can get the atoms code, run feff to get the feff.
4) then try fit by modifing the varibles. you'd better free the DB factor first and set some others.

Hope it helps.
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7楼2013-04-15 17:36:40
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萌太奇是条鱼

木虫 (小有名气)
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7楼: Originally posted by hookhans at 2013-04-15 17:36:40
I cannot judge anyting from the data you provided. The following is the sequences to fitting with Artemis:
1) make sure that you calibrated the data well using calibration software,such as Athena, o ...

可不可以说中文呢
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8楼2013-04-15 18:11:22
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