[Wien] Hund's Exchange parameter (J)

[Wien2k User]

Dear Gavin Abo;

I agree with you regarding the calculation of Ueff using the method
described in the following file
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf

But according to Anisimov's paper , J=E3d'up'(n+0.5,n-0.5)- E3d'
dn'(n+0.5,n-0.5)
So we add an electron for the spin-up and we removed a electron for spin-dn
and we calculate the difference Eup_3d-Edn3d for a one calculation

that's what I did

Is this correct?

thank you in advance

2018-05-12 14:28 GMT+02:00 Wien2k User <wien2k.user at gmail.com>:

> Dear Prof. Tran and WIEN2k users;
>
> I found in Anisimov's paper the following relation to calculate J
> J=E3d'up'(n+0.5,n-0.5)- E3d'dn'(n+0.5,n-0.5)
> but I think that the energy of the spin-up electrons is more stable
> compared to that of Dn electrons and that's why I found a negative energy
> (Do you think that this relationship is reversed?) or my reasoning is wrong
> and I have to review my calculations?
>
> Thank you in advance
>
> 2018-05-11 18:47 GMT+02:00 Wien2k User <wien2k.user at gmail.com>:
>
>> Thank you very much
>>
>> 2018-05-11 16:09 GMT+02:00 Wien2k User <wien2k.user at gmail.com>:
>>
>>> Dear Prof. P. BLAHA and WIEN2k users;
>>>
>>> I want to estimate the effective value of Hubbard term  "Ueff=U-J"
>>>
>>> Can the Hund's Exchange parameter (J) be negative?
>>>
>>> Thank you very much.
>>>
>>
>>
>
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