[Wien] valence-only calculations

[Peter Blaha]

In standard WIEN2k this is NOT possible.

a) edit run_lapw (or whatever script you use) and comment the call to the
program   lcore.
b) After init_lapw (before run_lapw) you've get a case.vsp file from lstart.
    run   x lcore , which will produce a core density and case.scfc file
    coming from atomic potentials.
c) be aware, that for all atoms on the "left side" of the periodic table,
    WIEN2k will calculate "semicore states" (eg. Li 1s, or Ti 3s,3p)
    self-consistently using "local orbitals" and they are not constraint.

Except for "analysis", one should NOT do a "bad calculation" and freeze the core.

Abdullah Al-Sharif schrieb:
> Where can I control the orbitals which are not updated during scf cycles?
> I need to do valence-only calculations (i.e not allowing core charge to 
> relax).
> 
> 
> 
> 
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-- 

                                       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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