<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><br>Dear all,<br><br>I downloaded Xcrysden and installed it on one of our computer without any problem. But I have not been able to do it with the other computer. The ./xcConfigure message does well, but running the executable xcryxden crashes with a message similar to this:<pre>/XCrySDen/xcrysden: line 163: 4240 Aborted (core dumped) ${XCRYSDEN_TOPDIR}/bin/xcrys <br>${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPD<br>DIR $XCRYSDEN_SCRATCH $ARGS > /dev/null<br><br>I found that somebody got the same problem in 2007. See the link:<br><br>http://www..democritos.it/pipermail/xcrysden/2007-December/000440.html<br><br>I went through the forum and I didn't got any solution.<br><br>Thanking for any help<br><br><br>************************<br>Bertrand SITAMTZE<br>PhD student<br>Department of Physics<br>University of Yaounde
I-Cameroon<br>*************************<br></pre><br><br><br><br>--- En date de : <b>Mar 1.9.09, Lorenzo Paulatto <i><paulatto@sissa.it></i></b> a écrit :<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>De: Lorenzo Paulatto <paulatto@sissa.it><br>Objet: Re: [Pw_forum] Re : Re:Pseudopotential for Li<br>À: "PWSCF Forum" <pw_forum@pwscf.org><br>Date: Mardi 1 Septembre 2009, 12h16<br><br><div class="plainMail">In data 01 settembre 2009 alle ore 12:11:33, Bertrand SITAMTZE <br><<a ymailto="mailto:siyouber@yahoo.fr" href="/mc/compose?to=siyouber@yahoo.fr">siyouber@yahoo.fr</a>> ha scritto:<br>> Please, I would like you to help with the section concerning the 1 1S, 2 <br>> 2S and 2 2P reference states. I mean, what should I put in the following <br>> section?<br><br>That's exactly what I told you in the other email: you need two
reference <br>wavefunction per value of l<br>e.g. you could do something like this:<br><br>5<br>1S 1 0 2.00 0.00 0.75000000000 1.10000000000<br>2S 2 0 0.80 0.00 0.75000000000 1.10000000000<br>2S 2 0 0.00 0.10 0.75000000000 1.10000000000<br>2P 2 1 0.20 0.00 0.75000000000 1.10000000000<br>2P 2 1 0.00 0.10 0.75000000000 1.10000000000<br><br>for the second reference (that one that does not have the eigenvalue <br>energy) occupation must be zero. The reference energy (in my example 0.10) <br>has to be chosen by testing and error; it will likely be in the range <br>-0.20 to
1.0<br><br>best regards<br><br>-- <br>Lorenzo Paulatto<br>SISSA & DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>skype: paulatz<br>www: <a href="http://people.sissa.it/%7Epaulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br><br> *** save italian brains ***<br> <a href="http://saveitalianbrains.wordpress.com/" target="_blank">http://saveitalianbrains.wordpress.com/</a><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=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></blockquote></td></tr></table><br>
start: 2008-09-03
end: 0000-00-00