[Wien] QTL WARN differ between lapw2 and lapw2 -qtl

2017-11-13 Thread Jichao Chang
Dear WIEN2k users, My Question: 1) Why "x lapw2" and "x lapw2 -qtl" show a different warning? Description: I caliculate fcc Ni( struct file is attached below) by "run_lapw -p -ec 0.0001 -cc 0.0001"and I got QTL-B warn from scf file: ``` :WARN : QTL-B value eq. 2.82 in Band of energy 0.64306 A

[Wien] lapw2 -qtl is not consistent with qtl

2017-09-18 Thread Jichao Chang
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,