<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:10pt">thanks paolo...its running fine<br><div> </div>-- <br>Rudra<br>Have a Nice Time<br><span><a target="_blank" href="http://www.bose.res.in/%7Erudra">http://www.bose.res.in/~rudra</a></span><br>Please, if possible, don't send me MS Word or PowerPoint attachments <br><span>Why?See: <a target="_blank" href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span><div style="font-family: times new roman,new york,times,serif; font-size: 10pt;"><br><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">----- Original Message ----<br>From: Paolo Giannozzi <giannozz@nest.sns.it><br>To: PWSCF Forum <pw_forum@pwscf.org><br>Sent: Monday, 7 January, 2008 4:00:00 PM<br>Subject: Re: [Pw_forum]
time requirement<br><br><br>On Jan 7, 2008, at 10:35 , Rudra Banerjee wrote:<br><br>> i didn't understand what you meant by single-point calculation.<br><br>quantum chemistry terminology for a scf calculation at fixed nuclei<br><br>> is it something like ,first we do a Gamma point relaxation and<br>> then do a SCF calculation with the optimised structure?<br><br>exactly this<br><br>Paolo<br>---<br>Paolo Giannozzi, Dept of Physics, University of Udine<br>via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<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><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></div><br></div></div><br>
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