Prof. Baroni and Prof Isaev,
Thanks for your replies,
my original idea is something like using virtual.x to mix a O pp with a ghost
pp to generate a new O pp which has 3/4 of O
to stand for of the 3/4 occupation. Like those in alloys AxB1-xs, if I take a
ghost pp as A, and the original O pp as B. Is it possible or reasonable?
Bests
Jun DAI
============================================
Ph.D. Candidate,
Hefei National Laboratory For Physical Sciences at the Microscale,
University of Science and Technology of China,
Hefei, Anhui, 230026,
People's Republic of China
Tel.: 86-551-3606428
Fax.: 86-551-3602969
E-mail: jdai3 at mail.ustc.edu.cn
============================================
> -----Original E-mail-----
> From: "Eyvaz Isaev" <eyvaz_isaev at yahoo.com>
> Sent Time: 2009-10-19 6:11:02
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Cc:
> Subject: Re: [Pw_forum] How to generate a pp which is 3/4 of itself using
virtual.x
>
> Dear Jun Dai,
>
> --- On Sun, 10/18/09, Jun Dai <jdai3 at mail.ustc.edu.cn> wrote:
>
> > I have a system has 38 oxygen atoms whoes occupation is 3/4, so i want
> > to genrate a new O pp which is 3/4 of itself,
> > can someone give some suggestions on how to do it,
>
> I suggest, the problem has no solution in ab initio calculations. What you
> mean generating of a new PsP for O (3/4 of O) means to generate a PsP ... for
> Carbon. Using virtual.x you can mix PsPs for elements with similar
> properties or neighbouring elements in the Periodic Table.
>
> But the problem you post is different: an O position is occupied by the
> probability of 0.75. I think the problem can not be solved also in the
> framework of alloy's theory where a site can be occupied in accordance with
> atomic concentration (but the site occupancy is 1!), say in a substitutional
> alloy A(1-x)B(x)C, where atoms A and B occupy the same site with weight 1-x
> and x, respectively.
>
> Hope this helps.
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
>
>
>
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