[Pw_forum] Fw: isolated atom

[ali kazempour]

 Ali Kazempour
Physics department, Isfahan University of Technology
84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733
Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375



----- Forwarded Message ----
From: ali kazempour <kazempoor2000 at yahoo.com>
To: pw <pw_forum at pwscf.org>
Sent: Wednesday, September 23, 2009 2:03:36 PM
Subject: isolated atom




 Hi
I want to get binding energy of  O2 mulecule .For this I need the correct value for isolated atom energy. But when I change(reduce) the smearing ,the value of  energy increase. So I DONT know which smearing should I use? the larger or the smaller?
thanks 
Ali Kazempour
Physics department, Isfahan University of Technology
84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733
Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375


      
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