[Pw_forum] Total number of d electrons of cobalt

[Matteo Cococcioni]

Dear all

I'm sending this message for the second time because the first apparently 
didn't work. Apologies to those of you who have received it twice.

Matteo

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Dear Huiqun,

I think you are right: the number of d electrons for Co should be set to 
7, not 9. Unless this was changed for some particular reason (that I 
don't know) it is a typo (of mine probably) in the code.
Anyway it shouldn't be terribly important because these data (about the 
number of d electrons) are only used to produce an initial guess of the 
on-site occupations needed for LDA+U calculations. These quantities are 
then recomputed at each iteration of your run so the effect of setting the 
number of d electrons to 9 instead of 7 will disappear very quickly.

Regards,

Matteo


On Wed, 15 Feb 2006, Huiqun Zhou wrote:

> dear developers and list users,
>
> Just a simple question. What's the reason for setting cobalt's total number of d electrons
> to 9.0 but 7.0 in tabd.f90? Is it a typo, or a setting on purpose?
>
>
> Huiqun Zhou