[Wien] How to apply LSDA+U
Ricardo Faccio
rfaccio at fq.edu.uy
Wed Mar 16 02:30:08 CET 2011
Dear
You can apply DFT+U within WIEN2k. Please see the userguide, section 7.2
ORB (orbital potentials).
Good luck.
Ricardo
> Hello Dear WIEN2k users;
> I'm using WIEN2k_09, and I want to apply LSDA+U in my calculation. But I
> don't know how I can do it and where I should put the Hubbard potential.
> Please consult me.
> Thanks
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
-------------------------------------------------
Dr. Ricardo Faccio
Prof. Adjunto de Física
Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 924 98 59
598 2 929 06 48
Fax: 598 2 9241906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
More information about the Wien
mailing list