[xcrysden] Problem reading xsf file

[Scott Beckman]

Abu,

The xsf file you included is missing the first line beneath the  
keyword "PRIMCOORD".  The first line following PRIMCOORD should be  
(in this case):

13  1

The first number is the number of atoms in the second is always "1"  
for PRIMCOORD.

This is all in the documentation located here:

http://www.xcrysden.org/doc/XSF.html#__toc__4

Scott




On Jun 6, 2007, at 10:48 AM, Abu Md. Asaduzzaman wrote:

> 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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