Dear WIEN2K user and developer I'm trying to calculate the band structure, DOS and FS of ferromagnetic Tb but the results of the Fermi Energy is very small about 0.06 comparing to (0.46 from LCAO calculation). I followed the manual as it is written, I include the experiimental value of the lattice parameter. I did the same calculations for both Gd and Er, it shows agreement with the theoretical calculations using LCAO method. Please let me know, Is there any special inputs for ferromagnetic Tb? and what I have to do in this case?
Alaa S Hamid Associate prof. Qassim University Saudi Arabia -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120602/7247262a/attachment.htm>