[RMCProfile-users] Help Required with RMC Profile

[Kubra AKILLI]

Dear Dr. Tucker,


Thank you so much for your prompt reply. 
Actually I have read the tutorial but I guess I need to go through it again more carefully. 


I will let you know if I make any progress. Can I contact you again if I have more questions and any further help?


Thanks again,


Best,


Kubra


On 31/03/17 16:01, "Tucker, Matthew G."  <tuckermg at ornl.gov> wrote: 
> 
> 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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