[Wien] Problem with XCrySDen for Electron Desity plot (Wien2k_18)
Dr. K. Balamurugan
kbala at nitt.edu
Wed Jul 18 11:57:07 CEST 2018
Dear Wien2k Developers and Users,
I could get Electron Density (ED) maps using w2web; but, while I tried
to do the same using XCrySDen, I got the following issue allowing me
not get a ED map.
------------------------------------------------------------
can't use non-numeric floating-point value as operand of "-"
can't use non-numeric floating-point value as operand of "-"
while executing
"expr $isosurf(maxvalue) - $isosurf(minvalue)"
(procedure "DataGrid2Isosurf" line 6)
invoked from within
"DataGrid2Isosurf"
(procedure "wnDensity" line 85)
invoked from within
"wnDensity $wn(dir)"
(procedure "wnMakeIn5_2D_OK" line 19)
invoked from within
"wnMakeIn5_2D_OK .a0 .a0.1.f.t TiC.in5"
("eval" body line 1)
invoked from within
"eval {wnMakeIn5_2D_OK .a0 .a0.1.f.t TiC.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)
=============================================================
XCrySDen dialog box displayed the below details which actually seen
missing lines compared with those displayed in w2web.
-------------------------------------------------------------
-5000000 0 15000000 10000000
15000000 0 15000000 10000000
-5000000 0 -5000000 10000000
3 2 3
1 1
RHO ADD
ANG VAL NODEBUG
NONORTHO
=============================================================
Please, let me know the steps to get rid of this issue and get ED map
using XCrySDen.
Thanks.
With regards
Dr. K. Balamurugan
NIT Tiruchirappalli
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