i am sorry to bother all of you, now i meet some problem when i install XCrySDen .<a href="http://www.xcrysden.org/download/xcrysden-1.5.53.tar.gz">1.5.53.tar.gz</a>,i am using Ubuntu 12.04 system, problems as following? who can help me ? thanks a lot<br>
<br>#------------------------------#<br># #<br># Compiling XCRYSDEN C-code #<br># #<br>#------------------------------#<br><br>cd C; make "TOPDIR=/home/kandy/xcrysden-1.5.53" compile<br>
make[1]: Entering directory `/home/kandy/xcrysden-1.5.53/C'<br>make TOPDIR=/home/kandy/xcrysden-1.5.53<br>make[2]: Entering directory `/home/kandy/xcrysden-1.5.53/C'<br>gcc -ffast-math -funroll-loops -fPIC -DUSE_FONTS -pedantic -Wall -DUSE_FONTS -I/usr/include/tcl8.5 -c detnsplit.c<br>
gcc -ffast-math -funroll-loops -fPIC -DUSE_FONTS -pedantic -Wall -DUSE_FONTS -I/usr/include/tcl8.5 -c xcAppInit.c<br>In file included from xcAppInit.c:23:0:<br>togl.h:48:19: fatal error: tcl.h: No such file or directory<br>
compilation terminated.<br>make[2]: *** [xcAppInit.o] Error 1<br>make[2]: Leaving directory `/home/kandy/xcrysden-1.5.53/C'<br>make[1]: *** [compile] Error 2<br>make[1]: Leaving directory `/home/kandy/xcrysden-1.5.53/C'<br>
make: *** [src-C] Error 2<br><br>another problem, <br>when ,./xcrysden <br><br>./xcrysden: 229: ./xcrysden: /home/kandy/xcrysden-1.5.53/bin/xcrys: not found<br><br><br><br><br><br><div class="gmail_quote">2012/5/15 <span dir="ltr"><<a href="mailto:xcrysden-request@democritos.it" target="_blank">xcrysden-request@democritos.it</a>></span><br>
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Today's Topics:<br>
<br>
1. Re: Bug report: Calculation of 3D grids (Tone Kokalj)<br>
2. Re: Bug report: Calculation of 3D grids (Georg Eickerling)<br>
3. Re: Bug report: Calculation of 3D grids (Tone Kokalj)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 14 May 2012 13:00:28 +0200<br>
From: Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>><br>
Subject: Re: [xcrysden] Bug report: Calculation of 3D grids<br>
To: <a href="mailto:xcrysden@democritos.it">xcrysden@democritos.it</a><br>
Message-ID: <<a href="mailto:1336993228.5739.15.camel@catalyst.ijs.si">1336993228.5739.15.camel@catalyst.ijs.si</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Wed, 2012-05-09 at 17:15 +0200, Georg Eickerling wrote:<br>
> Dear Xcrysden users,<br>
><br>
> I am mainly using Xcrysden's interface to WIEN2K and here the ability to<br>
> create 3D grid files of the electron density.<br>
><br>
> I want to report a bug which might result in quite a waste of<br>
> computational time (LINUX Version tested only):<br>
><br>
> ....<br>
><br>
> My current workaround:<br>
><br>
> In :<br>
> xcrysden-1.#.##-bin-semishared/Tcl/wnRunWIEN.tcl<br>
><br>
> delete the command:<br>
> grab $mw<br>
> in lines 43 and 62<br>
><br>
> I hope this is of interest also for other users<br>
<br>
Thanks for you report!<br>
<br>
Could you check if instead of deleting these lines, the following would<br>
also work:<br>
<br>
catch { grab $mw }<br>
<br>
Would this work, it would be preferred over deleting.<br>
<br>
Regards,<br>
--<br>
Anton Kokalj<br>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia<br>
(tel: +386-1-477-3523 // fax:+386-1-477-3822)<br>
<br>
Please, if possible, avoid sending me Word or PowerPoint attachments.<br>
See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Mon, 14 May 2012 13:22:01 +0200<br>
From: Georg Eickerling <<a href="mailto:georg.eickerling@physik.uni-augsburg.de">georg.eickerling@physik.uni-augsburg.de</a>><br>
Subject: Re: [xcrysden] Bug report: Calculation of 3D grids<br>
To: <a href="mailto:xcrysden@democritos.it">xcrysden@democritos.it</a><br>
Message-ID: <<a href="mailto:4FB0EAD9.5090000@physik.uni-augsburg.de">4FB0EAD9.5090000@physik.uni-augsburg.de</a>><br>
Content-Type: text/plain; charset=ISO-8859-1<br>
<br>
><br>
> Could you check if instead of deleting these lines, the following would<br>
> also work:<br>
><br>
> catch { grab $mw }<br>
><br>
> Would this work, it would be preferred over deleting.<br>
><br>
<br>
Yes, this also works for me. So I'll use this fix instead of deleting<br>
the "grab"s.<br>
<br>
<br>
regards<br>
<br>
Georg Eickerling<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Mon, 14 May 2012 13:26:03 +0200<br>
From: Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>><br>
Subject: Re: [xcrysden] Bug report: Calculation of 3D grids<br>
To: <a href="mailto:xcrysden@democritos.it">xcrysden@democritos.it</a><br>
Message-ID: <<a href="mailto:1336994763.13388.8.camel@catalyst.ijs.si">1336994763.13388.8.camel@catalyst.ijs.si</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Mon, 2012-05-14 at 13:22 +0200, Georg Eickerling wrote:<br>
> ><br>
> > Could you check if instead of deleting these lines, the following would<br>
> > also work:<br>
> ><br>
> > catch { grab $mw }<br>
> ><br>
> > Would this work, it would be preferred over deleting.<br>
> ><br>
><br>
> Yes, this also works for me. So I'll use this fix instead of deleting<br>
> the "grab"s.<br>
<br>
Good! I will change the code accordingly.<br>
<br>
Regards,<br>
--<br>
Anton Kokalj<br>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia<br>
(tel: +386-1-477-3523 // fax:+386-1-477-3822)<br>
<br>
Please, if possible, avoid sending me Word or PowerPoint attachments.<br>
See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
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End of XCrySDen Digest, Vol 52, Issue 5<br>
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</blockquote></div><br><br clear="all"><br>-- <br>ÉúÃü²»Ï¢£¬·Ü¶·²»Ö¹£¡<br>