[RMCProfile-users] Help Required with RMC Profile

[Kubra AKILLI]

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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