[Ifeffit] artemis can not use a cif file

[Shaofeng Wang]

Hi Bruce,

Thanks for your concern. I just simply modified the site_occupancy to 1. I don’t know if my method is correct, but I did get path from feff calculation.

Shaofeng

From: Ravel, Bruce 
Sent: Tuesday, April 23, 2013 11:04 PM
To: XAFS Analysis using Ifeffit 
Subject: Re: [Ifeffit] artemis can not use a cif file


Shaofeng,

What have you tried so far to address your problem?

B


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From: ifeffit-bounces at millenia.cars.aps.anl.gov [ifeffit-bounces at millenia.cars.aps.anl.gov] on behalf of Shaofeng Wang [wangshaofeng at iae.ac.cn]
Sent: Monday, April 22, 2013 10:54 PM
To: XAFS Analysis using Ifeffit
Subject: [Ifeffit] artemis can not use a cif file


Hi Bruce,

I want to use a crystal structure file to calculate the path. But the software remind me it can not use crystal data whick has sites of partial occupancy. How can I solve this problem. See the file in attachment.

Shaofeng


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