[Wien] more on LAPW2 weight and Fermi

[Laurence Marks]

I don't think this is really right. With TEMP(S) the Fermi energy (Chemical
Potential) is defined as where the occupation is 0.5, which varies with
temperature provided that the gap is small enough. (Due to how it is
calculated, it is not really accurate for larger gaps.) However, in TETRA
it is defined as the highest occupied energy. If you are referencing to the
valence band edge then you should use TETRA and/or shift the TEMP(S) result
by hand.

N.B., I personally do not trust TEMP as it uses a "fudge" to correct the
energy to approximately what it would be at T=0. I always use TEMPS at room
temperature, which is where we do most experiments.

On Wed, Dec 11, 2019 at 11:48 AM Igor I Mazin <imazin2 at gmu.edu> wrote:

> I have been able to locate the source of the error. The weight files
> generated by lapw2 are supposed to have the actual value of EF in the
> first line. With the TETRA or GAUSS choices, they do. With the TEMP
> choice, they are displaced by exactly 30*T. Correspondingly, JOINT uses
> a wrong Fermi energy.
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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