[Wien] question about half magnets

[Peter Blaha]

> Hello everyone, I'm currently study a half-magnet sample with the wien 97
> package. I have a general question: How the program lift the denerancy of
> the energy levels, that, for the basic hamiltonian, are equal for both the
> spin up and down systems. Witch terms does the hamiltonian consider to
> diferenciate this two cases.

In the exchage-correlation potential, which is spin-dependend.

> I also have a particular question about an error that I encountered: In the
> Sr2FeMoO6 system the program stops in the lapw1 step. The erros file shows
> this text:
>
> 'INILPW' - can't open unit: 18
> 'INILPW' -        filename: manganita.vsp
> 'INILPW' -          status: old          form: formatted
> 'LAPW1' - INILPW aborted unsuccessfully.

Restart in a fresh directory. You MUST do spinpolarized calculations!!

At the last step of the initialization: spin-polarization ?   YES

Afterwards you must of course also run all further steps spinpolarized.

Eg.   runsp_lapw     and not   run_lapw     or
x lapw1 -up/dn    and not just   x lapw1

(Your potentials are stored in case.vspup and vspdn   and not just in case.vsp
which is assumed when using run_lapw only)

                                      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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