[RMCProfile-users] Using BVS constraint in RMCProfile

[zhangling]

Dear all,

I am using RMCprofile to fit high energy X-ray diffraction data. I use BVS constraint. When the program is running, there comes lots of bvs files. About 3 files per second.

 For example " file name_bvs_0002", " file name_bvs_0003", " file name_bvs_0004".... 

I have changed the last two rows of .bvs file (shows below) but it doesn't work. How to resolve this problem? 

400000                  // "intermediate save"
200000                  // "neighbour list update"


Thanks in advance
2014-07-17 



Ling Zhang 




发件人： Mostafa Saad 
发送时间： 2014-07-07  16:58:58 
收件人： rmcprofile-users at rmcprofile.org 
抄送： 
主题： [RMCProfile-users] Using RMCProfile For X-ray Data of AmorphousMaterials 
Dear all,

I am working on amorphous materials and I have do high energy X-ray diffraction (Qmax=25 Ang) to my samples, now I try to use RMCProfile to model the structure of my samples.


First I follow the manual and tutorial but I face some problems like:
1-    -The manual doesn’t mention how can create an initial configuration of amorphous materials.
2-   -The manual doesn’t mention how I can fit XRAY_REAL_SPACE_DATA.
3-    - Is the program calculated the x-ray partial structure coefficients like for neutron.
4-    -I use PDFgetx3 for calculating F(q) and G(r),are these data need to rescaled and convolved.
5-    -When I use rmc326 for converting the old *.dat file to version 6 it give me error that “'rmc326' is not recognized as a operable program or batch file.”
6-    -how can I get atomeye file from rmc configuration file(cfg) in general because in the tutorial you use get_atomeye_sf6 and it if for this example only.

Thank you in advance
mostafa saad
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