dE = 0 is very strange. This should no happen. Degenerate states (or nearly
degenerate |dE| < dEtol) are sorted out from the beginning and treated
separately within a degenerate perturbation theory to avoid "dM = p2/dE".
What is your dEtol? (A meaningful value is 1e-4 ... 1e-6 Ry). What
Obviously the line should be something like
dM = p2*dE/(dE*dE+1D-16)
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert
According to the README.md at [1], read_mommat_pij.f90 has to be
modified for WIEN2k 19.1. Did you do that? If you didn't do that it
might explain why your dEij(n,k) and dEij(m,k) values are both zero.
In the mstar.f90 source code (from lines 422 and 423) [2], you can see
that dE needs to
Dear Prof. Oleg,
I am running mstar with Wien2k_19.1 with PBE+SO (2 kpt, rkmax=8, lvns
=6).
I am getting ebelow error:
KP: 1876 bands: 856 progress: 75%
KP: 1877 bands: 854 progress: 75%
ikpt = 1878
n =39
k =40
m =
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