[RMCProfile-users] Creating starting models

[Philipp Hans]

Dear Shinji,

Thank you very much for your kind message.
I already encountered some of the difficulties and that is very
interesting! I will write you an e-mail. Thank you.

best regards,
Philipp Hans from Vienna UT


2016-06-01 5:13 GMT+02:00 kohara at spring8.or.jp <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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