[RMCProfile-users] **Possible spam**Hydrogen element and minimum distance

或许可以 wuhongwh123 at qq.com
Tue Jun 10 06:01:51 BST 2014

Dear author,

      I 'm working with local atomic arrangement in disorder materials. When I study the RMCProfile software, I have some questions so need your help.

      First, I want to ask the processing methods about Hydrogen element. I study the disorder material through X-ray diffraction, but the material contain Hydrogen element. However, X-ray diffraction likely had no effect on Hydrogen element. So, I hope know your processing methods when you meet Hydrogen element.

     Second, it is about 'MINIMUM_DISTANCES' keyword in control data file. When I use RMCProfile to simulate material configuration, I will add 'MINIMUM_DISTANCES' keyword and **.dw file to constrain the simulation. But I found some distances between atoms in configuration result files were smaller than the minimum-distance in **.dat file or **.dw file. I don't know the reason, and hope you can help me.

    Thank you very much!

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