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
