[Wien] Wave function

Sergio Yanuen Rodriguez srodriguez at physics.tamu.edu
Fri Oct 3 19:50:02 CEST 2008


Dear Wien2k users:

I have a question regarding the A_lm, B_lm and C_lm coefficients to obatin
the wavefunction, I already have this coefficients for the case of
Ba8Ga16Ge30 in this case there are 708 electrons and the fermi energy is
at the edge of the valence band, then the electrons occupy all the valence
bands, there are 81 coefficients for every band up to 354 bands which is
the last occupied band  but what about empty bands? How can I get the
A_lm, B_lm and C_lm coeffients for holes?  Or the wavefunction for holes?

Thank you in advance for any help

Sergio Y. Rodriguez
Physics Department
Texas A&M University



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