[RMCProfile-users] Creating starting models

[kohara at spring8.or.jp]

Dear Philipp,

I think Amorphous SiO2 is one of difficult targets with RMC.
There are some relatively new reports by Dave and Andrew.
I have also been working on this topic and I have some recent results 
with 
a combination with classical MD, DFT, and DF-MD.
I also have good quality x-ray and neutron diffraction data.

I will contact you later, because I am away from the office.

Now I am also planning to visit you, because I am in Graz!

Best regards,

Shinji Kohara of NIMS

----- Original Message -----
> Dear all,
> 
> Since longer, I'm keeping myself busy with substances that consist 
partly
> or fully of amorphous SiO2 or modifications of it for my dissertation.
> In the last time we tried to get some starting structures for
> rmc-calculations. We tried to distribute Si-Atoms and O-Atoms in space 
and
> afterwards loop over the system to get bonding angles correct. I also 
have
> other ideas but still have to think how to implement them.
> Anyway, the supercells we created till now are lacking e.g. 
homogeneous
> density. So we didn't even start a potentially following
> bond-switching-algorithm to get the structure more and more randomised.
> I don't know if those procedures are kept secret or if I simply did a 
too
> bad search in literature - I didn't find much. There are some programs 
one
> could buy that are said of being able to solve the task using e.g.
> molecular dynamics. But majoritarily they seem sort of expensive or
> unpriced. So I hoped that I would be able to do it myself.
> 
> Does someone of you want to talk with me about this interesting topic 
or
> can give me a hint to adequate literature? - I would be happy about 
this.
> 
> best regards,
> Philipp
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