[Wien] How to distinguish the effect of GGA+U and mBJ-GGA in contour plot of electron

Zaid raheskoon at gmail.com
Fri Jul 5 05:52:12 CEST 2013


Respected wien2k community members,

I have obtained electron density contour plots along 001 plane calculated
within GGA+U and mBJ-GGA. The figure is attached in the file. May anyone
suggest how I can interpret the effect of GGA+U and mBJ-GGA in contour plot
of electron density ? How to read thermometer readings against each colour
? Pink colour has highest value but in figures its not dominant why ?
Waiting for kind responce.

Due to size restriction of email. The image is not of high quality.
Thermometer values are given below for each case.
GGA+U (Red=+0.0003, Yellow=+0.0023, Green+0.0200, Turquoise=+0.1720,
Blue=+1.4794, Pink=+12.7286)

and for

mBJ-GGA (Red=+0.0000, Yellow=+0.0000, Green+0.0002, Turquoise=+0.0065,
Blue=+0.2598, Pink=+10.4337)

Best wishes
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