[Pw_forum] Total number of d electrons of cobalt

[degironc]

Dear all,
   I also think that it is probably a typo.  I corrected it in the CVS 
version.
   stefano

Matteo Cococcioni wrote:

> 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
>
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