[Wien] wave function information

[Ramkumar Thapa]

Dear Prof. Peter,
With regard to querry by Zhang, I am still confused with your answers to
finding the wavefunctions.
The novel method adopted in wien2k code by using DFT/FP-LAPW is really
outstanding.  I am also interested in getting the wavefunctions/orbitals for
a particular case which corresponds to electrons responsible for the DOS
states correlated to energy bands for aparticular system. For example, in
transition from  valence to conduction bands in semiconductors, electron
states are defined by wavefunctions pertaining to particular symmetry
points/directions as allowed by symmetry operations and sgroup.
Can you please help with this finding of the wavefunctions.
Apologise for a long querry.
Kindest regards,
R.K.Thapa
Mizoram Univesity
India
==========================

On Sat, Jul 10, 2010 at 11:56 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> > I would like to get some more detailed information about the wave
> function calculated from the program.
> >
> > Are there any utility programs that allow me to query the wave function?
> If not, which file(s) have the wave function and what is the format for the
> wave function output?
>
> I am not sure what you mean by wavefunction.
> The coefficients of the APW expansion of the wavefunctions are stored in
> case.vector. This file, however is
> unformatted and thus not readable.
> You can also print them in lqapw& (see UG)
>
> You can calculte abd plot the wf in a plane using   lapw7
>
> and finally; the switch ALM in cqse.in2 prints the Alm,... expansion
> coefficients as well as the radial paet/
>
> > In a system with inversion symmetry, are the parity symmetry enforced for
> the wave function? If so how do I determine the parity of a particular wave
> function?
>
> x irrep gives you the irreducible representqtions.
>
> > How do I calculate the expectation value of a particular physical
> property? If so for which quantities I can calculate the expectation values?
> I am particularly interested in expectations of orbital momentum.
>
> The orbital momentum is calculated in   lapwdm
>
> >
> > I understand that some of the questions may be asked and/or answered
> previously. If that is the case I would also really appreciate any
> information about how to find these answers.
>
> Type    help_lapw
> and in the pdf file    search for     orbital moment  (or similar)
>
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
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