[Wien] Initial wave function

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Wed Sep 17 08:42:46 CEST 2003

> 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


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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