[Wien] warning in the first iteration

Yundi Quan quanyundi at gmail.com
Fri May 4 02:51:22 CEST 2012


Dear Sir/Madam,
I'm using WIEN2k_11. My material has 3d electrons. So I used APW+lo
for valence electrons. I got a warning message at the first iteration.
As I understand it, I need to change energy parameters in the case.in1
so as to avoid ghost band. However, the error message only appears in
the first iteration. In the subsequent iterations, it never appears
again. Is it fine to assume that the ghost band went away?

:WARN : QTL-B value eq.   2.98 in Band of energy   0.67735  ATOM=    2  L=  2
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -109280.95603169


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