[Wien] wave function information

[Peter Blaha]

> 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
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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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