[xcrysden] error reading file /home/tmp/xc_10883/xc_struc.1088
Michael Rhode
michael at goethite.chemie.uni-freiburg.de
Fri Oct 26 15:42:56 CEST 2007
hello,
i found a similar problem posted by Abu Md. Asaduzzaman on Wed Jun 6
2007 while crawling through the mailinglist archive.
i'm also using suse 10.2, but a 32bit installation.
unforunately he only wrote thet he solved his problem - but not how :(
i'd like to display e-density planes with xcrysden out of the newest
wien2k.
the error shows up after runnig lapw5, i also can't visualize, it says:
"ERROR: an error occured while trying to update a structure; error reading
file /home/tmp/xc_10883/xc_struc.10883"
after pressing ok and details:
"can't read "sInfo(ldatagrid2D)": no such variable
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 "wnDensity" line 82)
invoked from within
"wnDensity $wn(dir)"
(procedure "wnMakeIn5_2D_OK" line 19)
invoked from within
"wnMakeIn5_2D_OK .a0 .a0.1.f.t kcl-2.in5"
("eval" body line 1)
invoked from within
"eval {wnMakeIn5_2D_OK .a0 .a0.1.f.t kcl-2.in5}"
invoked from within
".a0.2.ok.b invoke"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke]"
(procedure "tk::ButtonUp" line 22)
invoked from within
"tk::ButtonUp .a0.2.ok.b"
(command bound to event)
"
there is no lapw5.error file in the wien directory.
till a few days ago everything worked fine for me. then i lost my bashrc
an had to make a new one, since then i got the above problem. well, just
fixing the bashrc didn't seem to be enough ;)
all the rights for the directories are correct, the xc_10883 dir is
created, the mentioned struct file in the dir is also created (see
below) and writeable.
i did a complete new install of xcrysden and wien which didn't help (both
the precompiled static versions). maybe a systemupdate is the
problem...so i downgraded the tcl and tk libraries to
the suse 10.2 release versions - but also nothing changed :/
slowly i'm running out of ideas.
thanks a lot for help
greets
michael
INFO
nunit 1 1 1
unit cell
celltype convcell
shape parapipedal
END_INFO
DIM-GROUP
3 5
PRIMVEC
3.1499999127 3.1499999127 0.0000000000
3.1499999127 0.0000000000 3.1499999127
0.0000000000 3.1499999127 3.1499999127
CONVVEC
6.2999998254 0.0000000000 0.0000000000
0.0000000000 6.2999998254 0.0000000000
0.0000000000 0.0000000000 6.2999998254
PRIMCOORD
2 1
19 0.0000000000 0.0000000000 0.0000000000
17 -3.1499999127 0.0000000000 0.0000000000
CONVCOORD
2 4
19 0.0000000000 0.0000000000 0.0000000000
19 0.0000000000 3.1499999127 3.1499999127
19 3.1499999127 0.0000000000 3.1499999127
19 3.1499999127 3.1499999127 0.0000000000
17 -3.1499999127 0.0000000000 0.0000000000
17 -3.1499999127 3.1499999127 3.1499999127
17 0.0000000000 0.0000000000 3.1499999127
17 0.0000000000 3.1499999127 0.0000000000
RECIP-PRIMVEC
0.1587301631 0.1587301631 -0.1587301631
0.1587301631 -0.1587301631 0.1587301631
-0.1587301631 0.1587301631 0.1587301631
RECIP-CONVVEC
0.1587301631 0.0000000000 0.0000000000
0.0000000000 0.1587301631 0.0000000000
0.0000000000 0.0000000000 0.1587301631
WIGNER-SEITZ-PRIMCELL
4
-0.1575000E+01 -0.1575000E+01 0.1575000E+01 -0.7071068E+00
-0.7071068E+00 0.0000000E+00
-0.3150000E+01 0.0000000E+00 0.0000000E+00 -0.7071068E+00
-0.7071068E+00 0.0000000E+00
[cut]
0.51657822E-01 0.82353171E-01 0.13531360E+00 0.23016335E+00
0.39427569E+00
0.67249057E+00 0.11269406E+01 0.18195163E+01 0.27345932E+01
0.35671027E+01
0.33971209E+01 0.11803109E+01 0.13462884E+01 0.21066686E+02
0.31997973E+03
END_DATAGRID_2D
END_BLOCK_DATAGRID2D
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