[xcrysden] problem with xcrys-1.5.60

[Muthu V]

Dear all
i tried to open pw.in file using xcrysden-1.5.60 semishared version but i
got following error message


Error: an error occured while trying to update a structure; error reading
file /tmp/xc_2436/xc_struc.2436.

*But the same input file is working with lower version (xcrys-1.5.53
semishared) perfectly. i have enclosed the input **file** and error *
*message** i got in terminal.  how can i **solve** this problem?*
*( of-course i can use the working version 1.5.53 )*


 Running on platform : unix
   Operating system : Linux
Package ImageMagick's convert: /usr/bin/convert
Package ImageMagick's import: /usr/bin/import
Package Mencoder: /usr/bin/mencoder
Package Ppmtompeg: /usr/bin/ppmtompeg
Package Xwd: /usr/bin/xwd
Executing: /home/vallin59/scratch/.xcrysden-1.5.60/bin/ftnunit
TEXT-WIDGET: .a1.f1.t
Executing: sh /home/vallin59/scratch/.xcrysden-1.5.60/scripts/pwi2xsf.sh
/bigdata/MD/vallin59/hydra_home/qe-6.1/0-run/0-mos2/relax.in
reading PRIMCOORD
Number of Atoms:  0
Number of Frames: 0
Estimated number of bonds = 0
sInfo(dim) = 3; periodic(dim) = 3
Executing: /home/vallin59/scratch/.xcrysden-1.5.60/bin/gengeom 0 1 11 1 1 1
1 xc_gengeom.2436 /tmp/xc_2436/pwi2xsf.xsf_out.raw
Executing: /home/vallin59/scratch/.xcrysden-1.5.60/bin/gengeom 2 1 11 9 1 1
1 /tmp/xc_2436/xc_struc.2436 /tmp/xc_2436/pwi2xsf.xsf_out.raw
reading PRIMCOORD
reading CONVCOORD
"/tmp/xc_2436/xc_struc.2436"
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 $program_output .mesa"
    (procedure "openExtStruct" line 183)
    invoked from within
"openExtStruct 3 crystal external  [list sh
$system(TOPDIR)/scripts/pwi2xsf.sh]  pwi2xsf.xsf_out  {PWSCF Input File}
ANGS  -file $filedir  -preset pwIn..."
    invoked from within
"if [file exists $filedir] {
                        # pop-up Viewer
                        ViewMol .
                        openExtStruct 3 crystal external  [list sh
$system(TOPDIR)/scripts/pwi2xsf.sh]  pwi2xsf..."
    (procedure "parseComLinArg" line 89)
    invoked from within
"parseComLinArg [lrange $argv 2 end]"
    invoked from within
"if { [llength $argv] > 2 } {
    parseComLinArg [lrange $argv 2 end]
} else {
    ViewMol .
}"
    (file "/home/vallin59/scratch/.xcrysden-1.5.60/Tcl/xcInit.tcl" line 609)

​Thank you

​----
Muthu Vallinayagam
PhD Student
HZDR, Germany










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