[Pw_forum] isolated atom

[ali kazempour]

 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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