[xcrysden] Problem reading xsf file
lan haiping
xcrysden@democritos.it
Wed, 6 Jun 2007 23:27:40 +0800
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hi , do you try the examples with XcrySDEN ?
i have came to some related errors , but i solved these problems by using
scripts..
Regards,
H.P
On 6/6/07, Abu Md. Asaduzzaman <ratan4321@yahoo.com> wrote:
>
> Hi
> I installed XCrysden (xc-1.4.1bin-linuxPC-static.tar.gz<http://www.xcrysden.org/download/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
>
> ------------------------------
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>
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn
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hi , do you try the examples with XcrySDEN ?<br> <br>i have came to some related errors , but i solved these problems by using scripts..<br><br>Regards,<br><br>H.P<br><br><div><span class="gmail_quote">On 6/6/07, <b class="gmail_sendername">
Abu Md. Asaduzzaman</b> <<a href="mailto:ratan4321@yahoo.com">ratan4321@yahoo.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi<br> I installed XCrysden (<a href="http://www.xcrysden.org/download/xc-1.4.1bin-linuxPC-static.tar.gz" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">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><span class="sg"> <br> Abu</span><p><span class="ad">
<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+" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">
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</span></p></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">
hplan@pku.edu.cn</a>
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