[XtalOpt-devel] XtalOpt tutorials

[ezurek at buffalo.edu]

Dear Sabino Maggi,

thank you for your interest in XtalOpt!

Right now the code is not particularly suited to molecular crystals (since 
it is not able to treat molecules as single units). However, we have just 
started working on this extension. I hope it will be available within the 
next couple of months.

Are you interested in finding interatomic (pair, or other) potentials to 
be used with GULP? One would have to do a literature search for the 
potentials, I am not aware of a database which stores them.

Or, are you looking for pseudopotentials to be used with an ab-initio 
program such as VASP, or PWSCF? The pseudopotentials used with VASP can be 
obtained when one purchases the program. There is also an online 
pseudopotential database which has links to many pseudopotentials:
http://www.nnin.org/nnin_comp_psp_vault.html

I hope this helps.
Best Regards
Eva

> First of all thanks for this great tool. It seems really interesting and much 
> more user-friendly than competing applications.
>
> I admit I haven't read the whole paper because I wanted to rush to try your 
> application. So excuse me if this information can be found somewhere in the 
> paper.
>
> I have some competence is crystal structure determination but (almost) none 
> on ab-initio calculations, so my first questions are:
>
> - where do I find potentials for atoms such as C, N and O, or how can I 
> calculate them?
>
> - do you think it is possible try try to use XtalOpt for finding structures 
> similar to those used for the CSP blind tests (e.g, Day, Acta Cryst B65, pp. 
> 107-125 (2009))?
>
> Thanks in advance
> Sabino Maggi
> -- 
>
> _______________________________________________
> XtalOpt-Devel mailing list
> XtalOpt-Devel at lists.openmolecules.net
> http://lists.openmolecules.net/listinfo.cgi/xtalopt-devel-openmolecules.net
>
>
>

---------------------------------------------------
Dr. Eva Zurek

Assistant Professor
Department of Chemistry
University at Buffalo
State University of New York
331 Natural Sciences Complex
Buffalo, NY 14260-3000

email:  ezurek at buffalo.edu
phone:  +1-716-645-4332
fax:    +1-716-645-6963
www:    http://www.acsu.buffalo.edu/~ezurek/
---------------------------------------------------