[Wien] need clarification on changes in spin magnetic moment in cell after SCF run

[Fecher, Gerhard]

I would say,
you can not draw any conclusion from those numbers
without knowledge what atoms that are and without knowledge about the number of k points, and number of plane waves, and other things.

Is it really converged, also with respect to those things ?

Sometimes a lot of nearly nothing has a non-zero result, but a lot of zero is always zero, think about it.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Lyudmila Dobysheva [lyuka17 at mail.ru]
Gesendet: Donnerstag, 22. August 2013 12:52
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run

22.08.2013 12:44, venkatesh chandragiri wrote:
> :MMI037: MAGNETIC MOMENT IN SPHERE  37    =   -0.06521
> :MMI037: MAGNETIC MOMENT IN SPHERE  37    =   -0.06524
> :MMI037: MAGNETIC MOMENT IN SPHERE  37    =   -0.06525
> ------------------------------------------------------------------------------------------------------
> :MMI041: MAGNETIC MOMENT IN SPHERE  41    =   -0.05732
> :MMI041: MAGNETIC MOMENT IN SPHERE  41    =   -0.05738
> :MMI041: MAGNETIC MOMENT IN SPHERE  41    =   -0.05740
> --------------------------------------------------------
> :DIS  :  CHARGE DISTANCE       ( 0.0001006 for atom   30 spin 1)
> 0.0000607
> :DIS  :  CHARGE DISTANCE       ( 0.0001967 for atom   14 spin 2)
> 0.0000709
> :DIS  :  CHARGE DISTANCE       ( 0.0000968 for atom   31 spin 2)
> 0.0000502
> --------------------------------------------------------------------------
> "and there really is a convergence achieved over their magnetic moments
> separately."
> i have not understood the above line, can you please elaborate this...or
> else i need to do any other tests other than you suggested in your
> earlier mail...?

The standard :DIS parameter shows you an integrated (over the cell)
convergence, and if you are interested in some local parameter you
should make sure that this parameter has also achieved convergence. Your
data above tell that both global convergence (:DIS) and local moments
(:MMI037 and :MMI041) are good. So, I'd say that you certainly have a
magnetic solution with nonzero magnetic moments. Now, check the total
energies in order to determine the ground state.

Best wishes
   Lyudmila Dobysheva
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