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
NiO.struct
Description: Binary data
NiO.inorb
Description: Binary data
NiO.indm
Description: Binary data
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