[Wien] QTL B error in NiO case

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Mon Apr 10 13:41:54 CEST 2017


Dear Wien2k users

I have notices this kind of error " 'l2main' - QTL-B.GT.15., Ghostbands,
check scf files" in few cases previously in the first scf cycle and could
have solved by playing with some parameters or adding "-in1new 10" in the
scf command.

But for NiO for which data was taken from one of Wien2k exercise.

I also tried with cubic NiO case and the problem is still same for
optimisation and without optimisation.

Could you please suggets me what is wrong with the present case?

What I tried; the methodology described at page number 228 in UG, used
-in1new 10 in scf command and iqtlsave=0 in case.in2.

I used -ecut -6, -numk 500, -sp, -vxc 13 with  min -j 'runsp_lapw -ec
0.0001 -p  -orb -fc 2 -i 100'


Regards
Bhamu
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