[Pw_forum] Fwd: how to do cluster calculation-shiva

[Shiva Shankari]

---------- Forwarded message ----------
From: Shiva Shankari <anandshankari2011 at gmail.com>
Date: Tue, Dec 4, 2012 at 8:46 AM
Subject: how to do cluster calculation-shiva
To: Pw_forum at pwscf.org


Dear all,
I was working for binary system suppose we take (ZnS )n  where n=1,2,3,4
---50.
so for
 n=1 we have 2 positions
 Zn=0 0 0
S=0.25 0.25 0.25
when n=2 we will have 4 positions(2 for Zn 2 for S)
how to get that positions?
i tried for H2O example in QE it worked out well
but how can i get that many positions?
this help will really giude to proceed  further
please someone help me how to get the atomic positions.


regards
shivashankari
Ph.D Physics
Anna University
Chennai
India
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