[Wien] energy convergence respect to k-points

[Torsten Andersen]

Dear Leonardo,

you are calculating different solutions to the Schrödinger-like 
equation. When spin-polarization is not symmetric with respect to the 
deviation from the non-spin-polarized result, the total energy will 
change. If your system is spin-polarized, I would expect LSDA to 
converge faster than LDA, since it is closer to the physical solution 
(in the infinite medium), but maybe this is not generel...

Best regards,
Torsten Andersen.

Leonardo Pisani wrote:
> Dear Wein users,
> 
> what is the reason why  in an LDA calulation and in an LSDA calculation (for 
> the same compound and having the same remaining parameters)
>  the energy convergency with respect to the number  of k-points is different, 
> specifically LDA converges slower than LSDA?
> 
> 
> Thank you very much?
> Leonardo Pisani. 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/

Symposium on Excited-state properties of solids, Mannheim 2005:
See: http://cmt.physik.uni-kl.de/XSM05/