<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div></div><div>What's the signification of this error : in cubic2-elastic<br>C_setupc44: Command not found. chmod: impossible d'accéder à «CUBIC.job»: Aucun fichier ou dossier de ce type<br></div>cordially<div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> Le Lundi 28 octobre 2013 1h15, Bing Zhou <luxunca@yahoo.ca> a écrit :<br> </font> </div> <div class="y_msg_container">Many thanks!<br clear="none">Best wishes,<br clear="none">Bing<br clear="none"><br
clear="none">--------------------------------------------<br clear="none">On Sun, 10/27/13, <a shape="rect" ymailto="mailto:tran@theochem.tuwien.ac.at" href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a> <<a shape="rect" ymailto="mailto:tran@theochem.tuwien.ac.at" href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br clear="none"><br clear="none"> Subject: Re: [Wien] how to derive at interstitial DOS for crystals?<br clear="none"> To: "A Mailing list for WIEN2k users" <<a shape="rect" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none"> Received: Sunday, October 27, 2013, 10:49 AM<br clear="none"> <br clear="none"> In case.int you need to add the line<br clear="none"> n <br clear="none"> 1 interstitial<br clear="none"> where n is the number of inequivalent
atoms + 1.<br clear="none"> <br clear="none"> Below this is an example for MoS2:<br clear="none"> MoS2<br clear="none"> -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX,<br clear="none"> Gauss-broadening(>de)<br clear="none"> 22 N 0.000 <br clear="none"> # NUMBER OF DOS-CASES below, G/L/B<br clear="none"> broadening (Ry)<br clear="none"> 0 1 total <br clear="none"> # atom, case=column in qtl-header,<br clear="none"> label<br clear="none"> 1 1 Mo-tot<br clear="none"> 1 2 Mo-s<br clear="none"> 1 3 Mo-p<br clear="none"> 1 4 Mo-pz<br clear="none"> 1 5 Mo-px+py<br clear="none"> 1
6 Mo-d<br clear="none"> 1 7 Mo-dz2<br clear="none"> 1 <br clear="none"> 8 Mo-dx2y2+dxy<br clear="none"> 1 9 Mo-dxz+dyz<br clear="none"> 1 10 Mo-f<br clear="none"> 2 1 S-tot<br clear="none"> 2 2 S-s<br clear="none"> 2 3 S-p<br clear="none"> 2 4 S-pz<br clear="none"> 2 5 S-px+py<br clear="none"> 2 6 S-d<br clear="none"> 2 7 S-dz2<br clear="none"> 2 8 S-dx2y2+dxy<br clear="none"> 2
9 S-dxz+dyz<br clear="none"> 2 10 S-f<br clear="none"> 3 <br clear="none"> 1 interstitial<br clear="none"> <br clear="none"> <br clear="none"> On Sun, 27 Oct 2013, Bing Zhou wrote:<br clear="none"> <br clear="none"> > Dear all,<br clear="none"> > Could you please let me know how to get the<br clear="none"> interstitial DOS map for crystals?<br clear="none"> > Thank you in advance!<br clear="none"> > Bing<br clear="none"> > _______________________________________________<br clear="none"> > Wien mailing list<br clear="none"> > <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"> > <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
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