[Wien] Electric Field -- is energy right?

Laurence Marks L-marks at northwestern.edu
Tue Mar 7 16:59:51 CET 2017


I probably should know/remember the answer to this question, but I don't.

In lapw0 we can add an electric field, is the energy right or not?

For reference, I have two different structures A & B and I want to compare
the change in energy between the two in a field. The difference is opposite
to what I expected, so either my expectation is wrong or an energy term is
missing. For reference, I have added "120 -0.50" at the bottom of case.in0
and I am minimizing the positions/forces (which I seem to remember were
right but that does not prove that a constant is not missing). Uncharged
unit cell.


-- 
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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