[xcrysden] Problem reading xsf file
Abu Md. Asaduzzaman
xcrysden@democritos.it
Wed, 6 Jun 2007 07:48:10 -0700 (PDT)
--0-892443961-1181141290=:48757
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: 8bit
Hi
I installed XCrysden (xc-1.4.1bin-linuxPC-static.tar.gz) in my AMD64 machine with Suse 10.2. It seems that installation is successful without any problem. Now, for .xsf file and even for .xyz file, the xcrysden gives some error message and can't visualize. Here is the whole message:
Running on platform: unix
Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/ftnunit
*** the hardware does not support the stereo ***
Number of Atoms: 0
Number of Frames: 0
Estimated number of bonds = 0
sInfo(dim) = 3; periodic(dim) = 0
Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/gengeom 0 1 11 1 1 1 1 xc_gengeom.28589 /home/abu/xcrys_tmp/xc_28589/exam.xsf.raw
Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/gengeom 2 1 11 1 1 1 1 /home/abu/xcrys_tmp/xc_28589/xc_struc.28589 /home/abu/xcrys_tmp/xc_28589/exam.xsf.raw
Number of Atoms: 13
Number of Frames: 0
ERROR: Error reading file "/home/abu/xcrys_tmp/xc_28589/xc_struc.28589"
Error in startup script: can't read "sInfo(ldatagrid2D)": no such variable
while executing
"if { $sInfo(ldatagrid2D) || $sInfo(ldatagrid3D) } {
$m.menu entryconfig "Data Grid" -state normal
} else {
$m.menu entryconfig "Data Grid" -stat..."
(procedure "Get_sInfoArray" line 13)
invoked from within
"Get_sInfoArray"
(procedure "xsfOpen" line 92)
invoked from within
"xsfOpen $filedir .mesa"
("--xsf" arm line 3)
invoked from within
"switch -glob -- $tag {
"-a" -
"--attrib*" {
set load_attributes 1
set file_attributes $filedir
}
"--xsf" -
"--xcr..."
(procedure "parseComLinArg" line 44)
invoked from within
"parseComLinArg [lrange $argv 2 end]"
invoked from within
"if { [llength $argv] > 2 } {
parseComLinArg [lrange $argv 2 end]
} else {
ViewMol .
}"
(file "/home/abu/Desktop/XCrySDen-1.4.1bin-static/Tcl/xcInit.tcl" line
The input file
CRYSTAL
CONVVEC
7.0000000000 0.0000000000 0.0000000000
0.0000000000 3.0000000000 0.0000000000
0.0000000000 0.0000000000 3.0000000000
PRIMCOORD
6 2.325243 -0.115261 0.031711
1 2.344577 -0.363301 1.077589
9 3.131708 -0.909527 -0.638930
9 2.736189 1.130568 -0.134093
8 1.079338 -0.265162 -0.526351
6 0.007719 -0.041269 0.244204
9 0.064656 1.154700 0.824420
9 -0.042641 -0.911850 1.255074
8 -1.071578 -0.152842 -0.539134
6 -2.310374 0.036537 0.022189
1 -2.267004 0.230694 1.077874
9 -2.890949 1.048938 -0.593940
9 -3.029540 -1.046542 -0.203665
Any help will be highly appreciated.
Abu
---------------------------------
Fussy? Opinionated? Impossible to please? Perfect. Join Yahoo!'s user panel and lay it on us.
--0-892443961-1181141290=:48757
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: 8bit
Hi<br> I installed XCrysden (<a href="http://www.xcrysden.org/download/xc-1.4.1bin-linuxPC-static.tar.gz">xc-1.4.1bin-linuxPC-static.tar.gz</a>) in my AMD64 machine with Suse 10.2. It seems that installation is successful without any problem. Now, for .xsf file and even for .xyz file, the xcrysden gives some error message and can't visualize. Here is the whole message:<br> <span style="font-style: italic;">Running on platform: unix</span><br style="font-style: italic;"> <span style="font-style: italic;">Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/ftnunit</span><br style="font-style: italic;"> <br style="font-style: italic;"> <span style="font-style: italic;">*** the hardware does not support the stereo ***</span><br style="font-style: italic;"> <br style="font-style: italic;"> <span style="font-style: italic;">Number of Atoms: 0</span><br style="font-style: italic;"> <span style="font-style: italic;">Number of Frames: 0</span><br style="font-style:
italic;"> <span style="font-style: italic;">Estimated number of bonds = 0</span><br style="font-style: italic;"> <span style="font-style: italic;">sInfo(dim) = 3; periodic(dim) = 0</span><br style="font-style: italic;"> <span style="font-style: italic;">Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/gengeom 0 1 11 1 1 1 1 xc_gengeom.28589 /home/abu/xcrys_tmp/xc_28589/exam.xsf.raw</span><br style="font-style: italic;"> <span style="font-style: italic;">Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/gengeom 2 1 11 1 1 1 1 /home/abu/xcrys_tmp/xc_28589/xc_struc.28589 /home/abu/xcrys_tmp/xc_28589/exam.xsf.raw</span><br style="font-style: italic;"> <span style="font-style: italic;">Number of Atoms: 13</span><br style="font-style: italic;"> <span style="font-style: italic;">Number of Frames: 0</span><br style="font-style: italic;"> <span style="font-style: italic;">ERROR: Error reading file "/home/abu/xcrys_tmp/xc_28589/xc_struc.28589"</span><br
style="font-style: italic;"> <br style="font-style: italic;"> <br style="font-style: italic;"> <span style="font-style: italic;">Error in startup script: can't read "sInfo(ldatagrid2D)": no such variable</span><br style="font-style: italic;"> <span style="font-style: italic;"> while executing</span><br style="font-style: italic;"> <span style="font-style: italic;">"if { $sInfo(ldatagrid2D) || $sInfo(ldatagrid3D) } {</span><br style="font-style: italic;"> <span style="font-style: italic;"> $m.menu entryconfig "Data Grid" -state normal</span><br style="font-style: italic;"> <span style="font-style: italic;"> } else {</span><br style="font-style: italic;"> <span style="font-style: italic;"> $m.menu entryconfig "Data Grid" -stat..."</span><br style="font-style: italic;"> <span style="font-style: italic;"> (procedure "Get_sInfoArray" line
13)</span><br style="font-style: italic;"> <span style="font-style: italic;"> invoked from within</span><br style="font-style: italic;"> <span style="font-style: italic;">"Get_sInfoArray"</span><br style="font-style: italic;"> <span style="font-style: italic;"> (procedure "xsfOpen" line 92)</span><br style="font-style: italic;"> <span style="font-style: italic;"> invoked from within</span><br style="font-style: italic;"> <span style="font-style: italic;">"xsfOpen $filedir .mesa"</span><br style="font-style: italic;"> <span style="font-style: italic;"> ("--xsf" arm line 3)</span><br style="font-style: italic;"> <span style="font-style: italic;"> invoked from within</span><br style="font-style: italic;"> <span style="font-style: italic;">"switch -glob -- $tag {</span><br style="font-style: italic;"> <span style="font-style:
italic;"> "-a" -</span><br style="font-style: italic;"> <span style="font-style: italic;"> "--attrib*" {</span><br style="font-style: italic;"> <span style="font-style: italic;"> set load_attributes 1</span><br style="font-style: italic;"> <span style="font-style: italic;"> set file_attributes $filedir</span><br style="font-style: italic;"> <span style="font-style: italic;"> }</span><br style="font-style: italic;"> <br style="font-style: italic;"> <span style="font-style:
italic;"> "--xsf" -</span><br style="font-style: italic;"> <span style="font-style: italic;"> "--xcr..."</span><br style="font-style: italic;"> <span style="font-style: italic;"> (procedure "parseComLinArg" line 44)</span><br style="font-style: italic;"> <span style="font-style: italic;"> invoked from within</span><br style="font-style: italic;"> <span style="font-style: italic;">"parseComLinArg [lrange $argv 2 end]"</span><br style="font-style: italic;"> <span style="font-style: italic;"> invoked from within</span><br style="font-style: italic;"> <span style="font-style: italic;">"if { [llength $argv] > 2 } {</span><br style="font-style: italic;"> <span style="font-style: italic;"> parseComLinArg [lrange $argv 2
end]</span><br style="font-style: italic;"> <span style="font-style: italic;">} else {</span><br style="font-style: italic;"> <span style="font-style: italic;"> ViewMol .</span><br style="font-style: italic;"> <span style="font-style: italic;">}"</span><br style="font-style: italic;"> <span style="font-style: italic;"> (file "/home/abu/Desktop/XCrySDen-1.4.1bin-static/Tcl/xcInit.tcl" line </span><br style="font-style: italic;"> <br> The input file<br> CRYSTAL<br> CONVVEC<br> 7.0000000000 0.0000000000 0.0000000000<br> 0.0000000000 3.0000000000 0.0000000000<br> 0.0000000000 0.0000000000 3.0000000000<br> PRIMCOORD<br> 6 2.325243 -0.115261 0.031711<br> 1 2.344577
-0.363301 1.077589<br> 9 3.131708 -0.909527 -0.638930<br> 9 2.736189 1.130568 -0.134093<br> 8 1.079338 -0.265162 -0.526351<br> 6 0.007719 -0.041269 0.244204<br> 9 0.064656 1.154700 0.824420<br> 9 -0.042641 -0.911850 1.255074<br> 8 -1.071578 -0.152842 -0.539134<br> 6 -2.310374 0.036537 0.022189<br> 1 -2.267004 0.230694 1.077874<br> 9 -2.890949 1.048938 -0.593940<br> 9 -3.029540 -1.046542 -0.203665<br>
<br> Any help will be highly appreciated.<br> <br> Abu<p> 
<hr size=1>Fussy? Opinionated? Impossible to please? Perfect. <a href="http://us.rd.yahoo.com/evt=48516/*http://surveylink.yahoo.com/gmrs/yahoo_panel_invite.asp?a=7 ">Join Yahoo!'s user panel</a> and lay it on us.
--0-892443961-1181141290=:48757--