[Wien] Fermi broadening and optics
Igor I Mazin
imazin2 at gmu.edu
Wed Dec 11 16:19:13 CET 2019
I found a curious inconsistency in optical calculations. If I use TETRA
in case.in2 for the lapw2 -fermi step, or TEMP with a very small
broadening (1 mRy or less), or Gauss, I get more or less consistent
results for jdos (and, of course, for epsilon2). However, if I start
increasing the broadening parameter, jdos in TEMP rapidly becomes
unphysical, with the absorption threshold shifting higher and higher
with the broadening. At T=0.01 Ry it has shiften by 3 eV(!). With
Gaussian broadening, this does not happen. The broadening of 0.01 Ry
still gives jdos rather similar to TETRA.
Anybody experienced that before and/or has a clue as to why that may be
happening?
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