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<DIV>Hi Dr. Axel Kohlmeyer,</DIV>
<DIV>Yes, I converged my system respect to k-point. for differnt configrations I used same K-point (119-111).</DIV>
<DIV>thank you for your cooperation.</DIV>
<DIV><BR>Farzad Molani,<BR>Ph.D Student,<BR>Department of Theoretical Physical Chemistry,<BR>K. N. Toosi University of Technology,<BR>Tehran, Iran.<BR>Tel.: 009891 4442 3308<BR>Tel.: 009821 2306 4280 <BR>Fax: 009821 2285 3650 <BR>Web: http://www.chem.kntu.ac.ir/~sjalili:/<BR><BR>--- On <B>Sun, 4/22/12, Axel Kohlmeyer <I><akohlmey@gmail.com></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><BR>From: Axel Kohlmeyer <akohlmey@gmail.com><BR>Subject: Re: [Pw_forum] mp vs mv<BR>To: "Farzad Molani" <farzad_c81@yahoo.com><BR>Cc: "pwscf" <pw_forum@pwscf.org><BR>Date: Sunday, April 22, 2012, 10:25 PM<BR><BR>
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<DIV class=yiv781568455gmail_quote>On Sun, Apr 22, 2012 at 6:40 AM, Farzad Molani <SPAN dir=ltr><<A href="http://us.mc1259.mail.yahoo.com/mc/compose?to=farzad_c81@yahoo.com" rel=nofollow target=_blank>farzad_c81@yahoo.com</A>></SPAN> wrote:<BR>
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<DIV>Hi,</DIV>
<DIV>in both cases a, b and c are semilar, just smearing is different, in both case I used 0.01 for smearing. so why I get differnt results for total energy?<BR></DIV></TD></TR></TBODY></TABLE></BLOCKQUOTE>
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<DIV>are your calculations converged with respect to the number of k-points?</DIV>
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<DIV>axel.</DIV>
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<DIV> </DIV>
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<DIV><BR>Farzad Molani,<BR>Ph.D Student,<BR>Department of Theoretical Physical Chemistry,<BR>K. N. Toosi University of Technology,<BR>Tehran, Iran.<BR>Tel.: 009891 4442 3308<BR>Tel.: 009821 2306 4280 <BR>Fax: 009821 2285 3650 <BR>Web: <A href="http://www.chem.kntu.ac.ir/~sjalili:/" rel=nofollow target=_blank>http://www.chem.kntu.ac.ir/~sjalili:/</A></DIV></TD></TR></TBODY></TABLE><BR>_______________________________________________<BR>Pw_forum mailing list<BR><A href="http://us.mc1259.mail.yahoo.com/mc/compose?to=Pw_forum@pwscf.org" rel=nofollow target=_blank>Pw_forum@pwscf.org</A><BR><A href="http://www.democritos.it/mailman/listinfo/pw_forum" rel=nofollow target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A><BR><BR></BLOCKQUOTE></DIV><BR><BR clear=all>
<DIV><BR></DIV>-- <BR>Dr. Axel Kohlmeyer <BR><A href="http://us.mc1259.mail.yahoo.com/mc/compose?to=akohlmey@gmail.com" rel=nofollow target=_blank>akohlmey@gmail.com</A> <A href="http://goo.gl/1wk0" rel=nofollow target=_blank>http://goo.gl/1wk0</A><BR><BR>College of Science and Technology<BR>Temple University, Philadelphia PA, USA.<BR></DIV></BLOCKQUOTE></TD></TR></TBODY></TABLE></DIV></BLOCKQUOTE></td></tr></table>