[Wien] XC fit for mBJ

Laurence Marks L-marks at northwestern.edu
Wed May 3 15:39:23 CEST 2017


I just had a look at *.output*grr* for an mBJ case, and noticed that
the XC fit is best described as awful. Has anyone investigated
whether, similar to -eece, a much larger spherical harmonic expansion
should be used. Maybe it does not matter.

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


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