Fitting the experimetal PDF

[Kashi Nath Subedi]

Hi Bachir,

I hope you are doing well during this pandemic. 

I do research in modelling of amorphous materials. Recently, I have been working on integrating some stochastic processes (reverse monte carlo) with some Force calculations (specifically with VASP) to try to obtain the low energy models. 

So, I thought to use fullrmc which seems slightly different from rmcprofile. I tried to just fit the experimental data before integrating with the force calculator, I could not fit.

I have attached the original pdb file, the experimental F_Q and G_r. The FQ is according to keen's definition (I believe), I extracted from one of the papers. I have attached the run.py, plot.py along with this email. Please, do help me if I have done something wrong in the run.py file. Each atom is independent ( as you know its the amorphous case), the only move that we want to create is a random move. 

I want to have the best fit with fullrmc first. Then the final goal is to do rmc probably around 200-300 steps followed by 5-10 force calls until the energy converges with good fit.

I would appreciate your time and help.

I will share the files to you personally.

Thanking you in advance

Regards, 

Kashi Subedi