[Wien] Initial wave function

[Peter Blaha]

> Does anyone have the experience to extract the wave function of the initial core orbital in WIEN2k?  I need the initial wave function for another code, FDMNES. How can I get the wave function of the initial core orbital from WIEN2k?

I don't really understand what do you mean by "initial" core orbitals ?

The radial core wavefunction DP and DQ (large and small component) is
written in lcore to case.corewf (unit 29). Have a look into
SRC_lcore/hfsd.f (write(29,..)
This corresponds to the wf of the (scf) crystal potential.

If you mean "free atom" wf, you have to put the same writes into
SRC_lstart/hfsd.f

Regards

                                      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/
--------------------------------------------------------------------------