[Wien] wave function for unit cell

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[Wien] (no subject)

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[Wien] Ghost bands - Cubic HfO2

0.000 CONT 1 >> K-VECTORS FROM UNIT:4 -9.0 2.0 149 red emin/emax/nband >> >> >> With atoms: >> Hf >> Hf >> O >> O >> O >> >> Thank you very much for your time! >> >> >> Matthew Field >> Physics Dept. >> RMIT University >> Melbourne, Australia >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> > > > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090817/ec94de96/attachment.htm>

[Wien] Ghost bands - Cubic HfO2

Dear Dr. Blaha and Wien2k users, I am running WIEN2k version 09.1 on an Australian supercomputer cluster VPAC. Ultimately I wish to use WIEN2k to calculate ELNES spectra for a variety of oxides using the TELNES package, but I am currently having problems with the scf cycle, which constantly re