[Wien] lapw2 -qtl is not consistent with qtl

Jichao Chang psi.phi24 at gmail.com
Mon Sep 18 17:12:29 CEST 2017


Dear Wien2k community,
I want to plot weighted-band structure with QTL programs (I want to rotate
local coordinate in future).
I think that x lapw2 and x qtl produce a same weighted plot at least on the
total density of states projected on a specific atom.
However, I can not get a consistent plot, even if I do not change case.inq
generated by init_lapw.
I checked case.qtlup which the values are completely(qualitatively) changed
beween lapw2 -qtl and qtl.
It can't be explained by MULTI value.

I use this script:
(runsp_lapw -p -cc 0.0001 and generate case.klist_band by xcrysden)
x lapw1 -p -up -band && x lapw1 -p -dn -band
x lapw2 -p -up -band -qtl && x lapw2 -p -dn -band -qtl
x qtl -p -up -band && x qtl -p -dn -band

I try to reproduce this problem in some materials, such as TiC, Mn2O3, and
SrTiO3, but I cannot reproduce this problem( plots are consistent).
I meet this problem both wien2k 16 and 17 version.

Did anyone have the same issue?
With best regards,
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