[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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