---------- Forwarded message ---------- From: Shiva Shankari <[email protected]> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121204/53c047e7/attachment.html
