[Wien] warning: !!! Struct file is not consistent with space group found

Thanks a lot for such a systematic discussion. It helped me. I believe the following will help you. You ignored several warnings, so probably your calculation is incorrect. In case you did not mention but have the warnings from nn: WARNING: Mult not equal. PLEASE CHECK outputnn-file

[Wien] warning: !!! Struct file is not consistent with space group found

Dear Prof. Blaha and WIEN2K users I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129 P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms and I replaced one atom with another impurity atom and started init_lapw. After nn calculation it takes a different

[Wien] warning: !!! Struct file is not consistent with space group found

I believe the following will help you. You ignored several warnings, so probably your calculation is incorrect. In case you did not mention but have the warnings from nn: WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file

[Wien] warning: !!! Struct file is not consistent with space group found

for your help. Mohamed De?: Gavin Abo gsabo at crimson.ua.edu ??: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Envoy? le : Samedi 12 janvier 2013 15h30 Objet?: Re: [Wien] warning: !!! Struct file is not consistent with space group found