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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