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<div style="TEXT-ALIGN: left; MARGIN: 0cm 0cm 0pt; unicode-bidi: embed; DIRECTION: ltr" class=MsoNormal>Dear Hajar,</div>
<div style="TEXT-ALIGN: left; MARGIN: 0cm 0cm 0pt; unicode-bidi: embed; DIRECTION: ltr" class=MsoNormal>Please try without parallel<SPAN style="mso-bidi-language: FA"> calculations.<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div>
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<div>Dr. H.A.Rahnamaye Aliabad,<BR>Assistant Professor,<BR>Department of physics,Hakim Sabzevari University,<BR>Sabzevar,Iran<BR>Tel:+98-571-4003155<BR>Fax:+98-571-4411161<BR>Academic email:rahnama@sttu.ac.ir<BR></div>
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<DIV style="BORDER-BOTTOM: #ccc 1px solid; BORDER-LEFT: #ccc 1px solid; PADDING-BOTTOM: 0px; LINE-HEIGHT: 0; MARGIN: 5px 0px; PADDING-LEFT: 0px; PADDING-RIGHT: 0px; HEIGHT: 0px; FONT-SIZE: 0px; BORDER-TOP: #ccc 1px solid; BORDER-RIGHT: #ccc 1px solid; PADDING-TOP: 0px" class=hr contentEditable=false readonly="true"></DIV><B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> Hajar Nejati <hajar.nejatipoor@yahoo.com><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> wien2k (for send question) <wien@zeus.theochem.tuwien.ac.at> <BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Sunday, February 24, 2013 1:14 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> [Wien] mbj scf error<BR></FONT></DIV><BR>
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<DIV id=yiv2091569794yui_3_7_2_16_1361610800556_39>dear all wien users</DIV>
<DIV id=yiv2091569794yui_3_7_2_16_1361610800556_39>I want to calculate band structure of graphane using mbj method for XC-potential.<BR>At first, I copy case.inm_vresp in my directory(to graphane.inm_vresp), then i edit graphane.in0 (change NR2V to R2V) and run single cycle.<BR id=yiv2091569794yui_3_7_2_16_1361612063067_130></DIV>
<DIV id=yiv2091569794yui_3_7_2_16_1361610800556_39>I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0 [option xc(default=13) to 28] and graphane.in0_grr [option xc to 50]. this error appear after one or two cycle and the scf stoped:</DIV>LAPW0 END<BR> LAPW0 END<BR>SECLR4 - Error<BR>SECLR4 - Error<BR>SECLR4 - Error<BR>SECLR4 - Error<BR>SECLR4 - Error<BR>SECLR4 - Error<BR>SECLR4 - Error<BR>SECLR4 - Error<BR>SECLR4 - Error<BR>SECLR4 - Error<BR>
<DIV id=yiv2091569794yui_3_7_2_16_1361610800556_39>...<BR></DIV>
<DIV style="BACKGROUND-COLOR: transparent; FONT-STYLE: normal; FONT-FAMILY: tahoma, new york, times, serif; COLOR: rgb(0,0,0); FONT-SIZE: 16px" id=yiv2091569794yui_3_7_2_16_1361610800556_39 class=yiv2091569794yui_3_7_2_16_1361612063067_50>please help me about this error.</DIV>
<DIV style="BACKGROUND-COLOR: transparent; FONT-STYLE: normal; FONT-FAMILY: tahoma, new york, times, serif; COLOR: rgb(0,0,0); FONT-SIZE: 16px" id=yiv2091569794yui_3_7_2_16_1361610800556_39 class=yiv2091569794yui_3_7_2_16_1361612063067_51>hajar nejati<BR></DIV></DIV></DIV></DIV></DIV></DIV></DIV></DIV></DIV></DIV><BR>_______________________________________________<BR>Wien mailing list<BR><A href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel=nofollow target=_blank ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR><BR><BR></DIV></DIV></DIV></DIV></DIV><BR>_______________________________________________<BR>Wien mailing list<BR><A href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
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