[Wien] wien2k can handle "LDA+U" + Zeeman?

[César de la Fuente]

Dear Prof. Blaha,

Thanks for your support.

Let me ask you a question about "main.f" in SRC_orb.

I guess how to "hack" runsp script following your instructions, but this
"main.f" program chunks that possibility because it checks at the beginning
the nmod parameter previously saved in the output file ('13', ?).
Apparently, I do not see any problem for doing the by-pass of this code and
recompile it, but do you know if this blocking lines of the code are given
by some other "hidden" reason (not easy to see)?..

Sincerely,
Cesar de la Fuente


-----Mensaje original-----
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: miércoles, 02 de noviembre de 2011 11:45
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] wien2k can handle "LDA+U" + Zeeman?

No.

You would need to "hack" the runsp script and run x orb twice with different
input/output and
then add the resulting case.vorbup/dn files.

Am 02.11.2011 10:51, schrieb César de la Fuente:
> Dear all,
>
> Can wien2k do at the same time "LDA+U" and "Interaction with an external
> magnetic field" calculations (nmod= 1 + 2)?. I guess that it is not
possible
> but if so, anyone knows how to sort out this problem?
>
> Sincerely,
>
> Dr. César de la Fuente.
> Depto. de Física de la Materia Condensada.
> Facultad de Ciencias, C/Pedro Cerbuna 6, 50009 -Zaragoza, ó, Centro
> Politécnico Superior, C/María de Luna 3, 50018-Zaragoza.
> Universidad de Zaragoza.
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       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/
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