<div class=MsoNormal dir=rtl style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=right><SPAN dir=ltr><FONT face="Times New Roman" size=3>Dear Prof, L.Markes</FONT></SPAN></div> <div class=MsoNormal dir=rtl style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=right><SPAN dir=ltr><FONT face="Times New Roman" size=3>Thank you very much for your reply. While I have run the pairhess command the following error is appeared:</FONT></SPAN></div> <div class=MsoNormal dir=rtl style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=right><SPAN dir=ltr><FONT face="Times New Roman" size=3>"Error, too many neighbors for atom 1, current value of rmax 10.0, pairhess error ,reduce rmax".</FONT></SPAN></div> <div class=MsoNormal dir=rtl style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=right><SPAN dir=ltr><FONT face="Times New Roman" size=3>Could you please let me know, how to solve this problem? </FONT></SPAN></div> <div class=MsoNormal dir=rtl style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left"
align=right><SPAN dir=ltr><FONT face="Times New Roman" size=3>Thanks in advance for any suggestions,</FONT></SPAN></div> <div class=MsoNormal dir=rtl style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=right><SPAN dir=ltr><FONT face="Times New Roman" size=3>Rahnama</FONT></SPAN><SPAN dir=ltr style="mso-bidi-language: FA"><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div><BR><BR><B><I>Laurence Marks <L-marks@northwestern.edu></I></B> wrote: <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Did you setup the minimization via w2web? If so, it should have copied<BR>Case.inM_st to Case.inM for you. If it has not do<BR>x pairhess ; cp .minpair .minrestart ; cp Case.inM_st Case.inM<BR><BR>On 6/16/07, hossien rahnama <H_RAHNAMAY@YAHOO.COM>wrote:<BR>> Dear Wien2k users,<BR>> Thank you very much for your attentions .I am doing a minimization for a<BR>> structure with
40 atoms in supercell with Wien2k-07.2. While I edit Case.inM<BR>> in minimization option, this file is empty and I have not input file for<BR>> minimization. Please let me know, how to solve this problem?<BR>> Thanks in advance for any suggestions.<BR>> Best regardes,H.A.Rahnama<BR>><BR>> ________________________________<BR>> Choose the right car based on your needs. Check out Yahoo! Autos new Car<BR>> Finder tool.<BR>> _______________________________________________<BR>> Wien mailing list<BR>> Wien@zeus.theochem.tuwien.ac.at<BR>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>><BR>><BR><BR><BR>-- <BR>Laurence Marks<BR>Department of Materials Science and Engineering<BR>MSE Rm 2036 Cook Hall<BR>2220 N Campus Drive<BR>Northwestern University<BR>Evanston, IL 60208, USA<BR>Tel: (847) 491-3996 Fax: (847) 491-7820<BR>email: L-marks at northwestern dot edu<BR>Web: www.numis.northwestern.edu<BR>EMM2007
http://ns.crys.ras.ru/EMMM07/<BR>Commission on Electron Diffraction of IUCR<BR>www.numis.northwestern.edu/IUCR_CED<BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><p> 
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