[xcrysden] Problem reading xsf file

Abu Md. Asaduzzaman xcrysden@democritos.it
Wed, 6 Jun 2007 07:48:10 -0700 (PDT)


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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
       
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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&nbsp; 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:&nbsp; 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:&nbsp; 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;">&nbsp;&nbsp;&nbsp; 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;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; $m.menu entryconfig "Data Grid" -state normal</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp; } else {</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; $m.menu entryconfig "Data Grid" -stat..."</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp; (procedure "Get_sInfoArray" line
 13)</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp; 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;">&nbsp;&nbsp;&nbsp; (procedure "xsfOpen" line 92)</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp; 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;">&nbsp;&nbsp;&nbsp; ("--xsf" arm line 3)</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp; 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;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "-a" -</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "--attrib*" {</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; set load_attributes 1</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; set file_attributes $filedir</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; }</span><br style="font-style: italic;"> <br style="font-style: italic;"> <span style="font-style:
 italic;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "--xsf" -</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "--xcr..."</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp; (procedure "parseComLinArg" line 44)</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp; 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;">&nbsp;&nbsp;&nbsp; invoked from within</span><br style="font-style: italic;"> <span style="font-style: italic;">"if { [llength $argv] &gt; 2 } {</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp; 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;">&nbsp;&nbsp;&nbsp; ViewMol .</span><br style="font-style: italic;"> <span style="font-style: italic;">}"</span><br style="font-style: italic;"> <span style="font-style: italic;">&nbsp;&nbsp;&nbsp; (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> &nbsp;&nbsp;&nbsp; 7.0000000000&nbsp;&nbsp;&nbsp; 0.0000000000&nbsp;&nbsp;&nbsp; 0.0000000000<br> &nbsp;&nbsp;&nbsp; 0.0000000000&nbsp;&nbsp;&nbsp; 3.0000000000&nbsp;&nbsp;&nbsp; 0.0000000000<br> &nbsp;&nbsp;&nbsp; 0.0000000000&nbsp;&nbsp;&nbsp; 0.0000000000&nbsp;&nbsp;&nbsp; 3.0000000000<br> PRIMCOORD<br> &nbsp; 6&nbsp;&nbsp;&nbsp; 2.325243&nbsp;&nbsp; -0.115261&nbsp;&nbsp;&nbsp; 0.031711<br> &nbsp; 1&nbsp;&nbsp;&nbsp; 2.344577&nbsp;&nbsp;
 -0.363301&nbsp;&nbsp;&nbsp; 1.077589<br> &nbsp; 9&nbsp;&nbsp;&nbsp; 3.131708&nbsp;&nbsp; -0.909527&nbsp;&nbsp; -0.638930<br> &nbsp; 9&nbsp;&nbsp;&nbsp; 2.736189&nbsp;&nbsp;&nbsp; 1.130568&nbsp;&nbsp; -0.134093<br> &nbsp; 8&nbsp;&nbsp;&nbsp; 1.079338&nbsp;&nbsp; -0.265162&nbsp;&nbsp; -0.526351<br> &nbsp; 6&nbsp;&nbsp;&nbsp; 0.007719&nbsp;&nbsp; -0.041269&nbsp;&nbsp;&nbsp; 0.244204<br> &nbsp; 9&nbsp;&nbsp;&nbsp; 0.064656&nbsp;&nbsp;&nbsp; 1.154700&nbsp;&nbsp;&nbsp; 0.824420<br> &nbsp; 9&nbsp;&nbsp; -0.042641&nbsp;&nbsp; -0.911850&nbsp;&nbsp;&nbsp; 1.255074<br> &nbsp; 8&nbsp;&nbsp; -1.071578&nbsp;&nbsp; -0.152842&nbsp;&nbsp; -0.539134<br> &nbsp; 6&nbsp;&nbsp; -2.310374&nbsp;&nbsp;&nbsp; 0.036537&nbsp;&nbsp;&nbsp; 0.022189<br> &nbsp; 1&nbsp;&nbsp; -2.267004&nbsp;&nbsp;&nbsp; 0.230694&nbsp;&nbsp;&nbsp; 1.077874<br> &nbsp; 9&nbsp;&nbsp; -2.890949&nbsp;&nbsp;&nbsp; 1.048938&nbsp;&nbsp; -0.593940<br> &nbsp; 9&nbsp;&nbsp; -3.029540&nbsp;&nbsp; -1.046542&nbsp;&nbsp; -0.203665<br>
 <br> Any help will be highly appreciated.<br> <br> Abu<p>&#32;
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