[RMCProfile-users] Using BVS constraint in RMCProfile

[helen.playford at stfc.ac.uk]

Dear Ling Zhang,

I’m fairly certain (I hope someone else will weigh in if I’m incorrect) that the number in the “intermediate save” line means that these output files should only be produced every 400000 generated atomic moves. Obviously this is not working in your case, but I can’t think of an obvious reason. Perhaps you could send me the files you are using and I can have a look? Please send them to helen.playford at stfc.ac.uk<mailto:helen.playford at stfc.ac.uk> as I don’t think the list likes attachments.

Best wishes,
Helen

From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of zhangling
Sent: 18 July 2014 04:16
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] Using BVS constraint in RMCProfile

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<mailto: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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