[RMCProfile-users] Help Required with RMC Profile

[Tucker, Matthew G.]

Dear Kubra,

It sounds like you haven’t run through the tutorial, you can find it in the tutorial folder called rmcprofile_tutorial.pdf. 

Although the examples are for crystalline materials it will answer a lot of your questions and get you started. 

Exercises 1 to 3 help you get things setup, explain which files you need and how to get them and then final how to run the refinement. 

Or have you already done this and things still don’t make sense?

Best wishes,
Matt  

On 3/31/17, 7:54 AM, "rmcprofile-users on behalf of Kubra AKILLI" <rmcprofile-users-bounces at rmcprofile.org on behalf of kubra.akilli10 at hacettepe.edu.tr> wrote:

    Dear RMC Profile Users and Experts,
    
    I am a Physics student at Hacettepe University in Turkey. In the scope
    of my graduation project I am trying to learn RMC Profile and to
    simulate the glass-GeSe4 using RMC Profile. We already have
    experimental structure factor S(Q) and radial distribution data g(r)
    of GeSe4 obtained from synchrotron x-ray diffraction measurements.
    
    However I am having difficulties with RMC Profile. Let me explain what
    I have done yet and what I want to do more.
    
    I have achieved to build a simulation box including 100 Ge and 400 Se
    atoms using “dwbuilt.exe”. Now I can plot this box using “atomeye” and
    see Ge and Se atoms in the box.
    
    However I am stuck at this point, and actually I am not quite sure how
    I can start the simulation. I usually use EPSR (that seems more user friendly) for similar purposes
    but now I want to do the same thing with RMC Profile and compare the
    RMC Profile results with EPSR results.
    
    Here is my questions:
    
    1. I have created a subfolder named as GeSe4 in the location of
    C: //temp/rmc/GeSe4 in my computer. This will be my working directory.
    Which files and/or exe files should be existed in this directory to
    perform RMC Profile successfully? Is not there a start-up list for
    that?
    
    2. How can I run simulation after I got the “xxxxx.eye.cfg”?
    
    3. Any help is welcome since I have only 7 weeks more to finish
    this project. Our aim is to get the partial structure factors, partial
    pair distribution functions and coordination numbers, and bond angle
    distribution functions from RMC Profile simulation.
    
    Thanks in advance for your help.
    
    Best
    
    Kubra
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