Re: [Wien] Dense mesh calculation

Dear Prof. Blaha, dear All, Thank you for your answer. It seems that case.energy files (energyup/dn, energysoup) are not printed when using SUPWF option. Is that correct? Do I need to read eigenvalues from case.output files? I have another question: Can I limit the energy range when calculat

Re: [Wien] Structure optimization

Dear Profs. Blaha and Marks, Thank you for your comments, it helps. I indeed made a mistake of starting with asymmetric slab - first I did Fe atom only on one side of MgO, relaxed it, and then added another Fe atom on the other side of MgO. When starting with symmetric Fe/MgO/Fe slab things b

Re: [Wien] Dense mesh calculation

It seems that case.energy files (energyup/dn, energysoup) are not printed when using SUPWF option. Is that correct? Do I need to read eigenvalues from case.output files? Yes. I have another question: Can I limit the energy range when calculating bands for dense k-point mesh (e.g. only get e

[Wien] NaN output in lapw3 17.1

Dear WIEN users, I found a possible issue with lapw3 in WIEN 17.1. The bottom line is, that in some cases lapw3 from 17.1 instead of values for Fs produces this in the output: X - RAY STRUCTURFACTORS K-VECTOR SIN O/L (A-1)F 000 0.000 NaN 0

Re: [Wien] NaN output in lapw3 17.1

A bit strange, but it seems it can happen for certain cases. a) I don't think there was any code change in lapw3 between 13 and 17 (there was a bug fix between 12 and 13). b) Therefore my expectations are that this is due to a different compiler ?? and in the older version all variables were in