[Pw_forum] CuO, LDA+U, Pseudopots, etc.

[Nicola Marzari]

Dear Agostino,

if the calculation did converge to a local minimum, it means that the
system has more than one minimum, not that there is a convergence
problem (of course, the convergence strategy you choose will affect
the minimum in which you fall).

It would be very interesting to know more (when you have time) about
these minima - e.g. what were the projections of the minority spin
in the two cases.

Thanks !

			nicola


Agostino Migliore wrote:
> I noted that one of my previous emails was misleading. In fact, the system
> is Fe2+/Fe3+, but I noticed the problem when performing calculations on a
> single solvated ion, with Fe2+ and no fractional occupations. The system
> can anyway get a local minimum for some configuration and some mixing_beta
> value (let me remark that this occurs rarely), and this can happen both
> with a constrained total magnetization and without it. It seems just a
> convergence problem connected to the mixing factor.
> 
> Hello
> Agostino

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Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu