[Wien] Wave function

[Sergio Yanuen Rodriguez]

Dear Robert

Thanks a lot for your help I tried both switches together and it seems to
work.

Regards

Sergio Y. Rodriguez
Physics Department
Texas A&M University

> 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
> Fax  +43 1 58801 15698
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>