[Wien] complex calculation

[Hua Wu]

I once encountered a similar problem by using the somehow
early version WIEN2k_2002, but my that problem was solved by
Blaha et al using the version like WIEN2k_Oct2004.  
what version are you using.

have you checked your k-points, and the 'RKM' in 'scf' file?

regards -- H. Wu

On Tuesday 13 September 2005 15:39, Leonardo Pisani wrote:
> Dear Wien users,
>
> I have calculated the total energy (LDA+U) of a compound
> whose unit cell has inversion symmetry.
> Now suppose I remove the inversion symmetry
> by relabeling the equivalent atoms independently.
> The calculation of the total energy
> in the latter case is different respect to the
> former one only in that it is a complex one and the space
> group has lower symmetry, the remaining parameters are
> identical. Despite that, my total energies differ by 0.001
> Ryd, the complex calculation being the lower energy one.
>
> I wonder whether this kind of discrepancy should be expected
> due to some technical detail concerning the code
> or there is a mistake in my calculation I can't
> detect.
>
>
>
>
> Looking forward for any suggestion,
> Thank you very much,
> Best Regards,
> Leonardo pisani.
>
> -------------------------------------------------------
> Leonardo Pisani
> Institut fuer Theoretische Physik
> J.W.Goethe-Universitat Frankfurt
> Max von Laue Strasse 1
> 60438 Frankfurt am Main
> Germany
>
> Phone: +49 (69) 798-47828
> Fax:   +49 (69) 798-47832
> E-mail: pisani at itp.uni-frankfurt.de
> -------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Dr. Hua WU

II. Physikalisches Institut
der Uni. zu Koeln,
Zuelpicher Str. 77,
D-50937 Koeln
Germany

Email: wu at ph2.uni-koeln.de
Tel: +49-221-4703599
Fax: +49-221-4705178