Hi Tone, the problem is solved... when I set in ~/.bashrc:<br><br>XCRYSDEN_TOPDIR=/usr/local/XCrySDen-1.4.1bin-static<br>XCRYSDEN_SCRATCH=/home/aryjr/xcrys_tmp<br>export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH<br>PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util"<br>
<br>Thanks very much!!!<br><br><div class="gmail_quote">On Feb 13, 2008 10:25 AM, Ary Junior <<a href="mailto:aryjunior@gmail.com">aryjunior@gmail.com</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Thanks for your answer Tone, but the problem persist... If I try to execute by hands:<br><br>/opt/XCrySDen-pre1.5bbin-semishared/bin/xsf2xsf ~/xcrys_tmp/xc_10580/pwi2xsf.xsf_out ~/xcrys_tmp/xc_10580/pwi2xsf.xsf_out.raw 3<br>
<br>The file pwi2xsf.xsf_out.raw was generated with content:<br><br>DIM-GROUP<br>3 1<br><br> PRIMVEC<br> 0.000000000 2.714999457 2.714999457<br> 2.714999457 0.000000000 2.714999457<br> 2.714999457 2.714999457 0.000000000<br>
<br> CONVVEC<br> 0.000000000 2.714999457 2.714999457<br> 2.714999457 0.000000000 2.714999457<br> 2.714999457 2.714999457 0.000000000<br><br> PRIMCOORD<br>2 1<br> 14 0.000000000 0.000000000 0.000000000<br>
14 1.357499729 1.357499729 1.357499729<br><br>[]s<br><font color="#888888"><br>Ary Junior</font><div><div></div><div class="Wj3C7c"><br><br><div class="gmail_quote">On Feb 13, 2008 9:42 AM, Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si" target="_blank">tone.kokalj@ijs.si</a>> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div>On Wed, 2008-02-13 at 09:05 -0200, Ary Junior wrote:<br>> Ok, but the problem happens in a few machines in the lab, not all...<br>
> The pw.inp file is OK... I'm using Debian 4.0 and<br>> after an upgrade, the software has stopped working... I'm trying to<br>> understand what package is responsible for it...<br><br></div>Your are right, if this has happened after system upgrade, it has to be<br>
some software-related issue. Actually, the version 1.4.1 is a bit<br>outdated, hence you may try the "latest" version, i.e.:<br><br><a href="http://www.xcrysden.org/download/xc-latest-linuxPC-semishared.tar.gz" target="_blank">http://www.xcrysden.org/download/xc-latest-linuxPC-semishared.tar.gz</a><br>
<br>Regards, Tone<br><br>PS: I am using Debian as well (hence I would be surprised if the problem<br>will persist)<br><div><div></div><div><br>_______________________________________________<br>XCrySDen mailing list<br>
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