<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Stefano<br>But esspresso don't allow fixed occupation for spin-polarized<br>thanks<br><div> </div>Ali Kazempour<br>Physics department, Isfahan University of Technology<br>84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;"><font size="2" face="Tahoma"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Stefano de Gironcoli <degironc@sissa.it><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Wednesday, September 23, 2009 2:57:22 PM<br><b><span
style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Fw: isolated atom<br></font><br>
use nosym=.true. and tot_magnetization=2 with fixed occupations<br>stefano<br><br>ali kazempour wrote:<br>><br>> <br>> Ali Kazempour<br>> Physics department, Isfahan University of Technology<br>> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<br>><br>><br>> ----- Forwarded Message ----<br>> *From:* ali kazempour <<a ymailto="mailto:kazempoor2000@yahoo.com" href="mailto:kazempoor2000@yahoo.com">kazempoor2000@yahoo.com</a>><br>> *To:* pw <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> *Sent:* Wednesday, September 23, 2009 2:03:36 PM<br>> *Subject:* isolated atom<br>><br>><br>> Hi<br>> I want to get binding energy of O2 mulecule .For this I need the <br>> correct value for isolated atom energy. But when I change(reduce) the <br>> smearing ,the value of energy
increase. So I DONT know which smearing <br>> should I use? the larger or the smaller?<br>> thanks<br>> Ali Kazempour<br>> Physics department, Isfahan University of Technology<br>> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<br>><br>><br>><br>> ------------------------------------------------------------------------<br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><span>> <a target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a></span><br>> <br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a
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