[Wien] Wave function

[Robert Laskowski]

hi,
> How can I get the
> A_lm, B_lm and C_lm coeffients for holes?  Or the wavefunction for holes?

Did you use ALM switch for lapw2? Try ALL as fermi method.
I am not sure, but there is a little chance that these two will work together.

regards

Robert

On Friday 03 October 2008 19:50:02 Sergio Yanuen Rodriguez wrote:
> 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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-- 
Dr Robert Laskowski

Vienna University of Technology, 
Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna

tel. +43 1 58801 15686
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