[Pw_forum] DFT+U

[Matteo Cococcioni]

On Thu, Oct 1, 2015 at 2:15 PM, paresh rout <paresh.rout88 at gmail.com> wrote:

> Thank you sir for the reply . I was just confused how to use DFT+Ueff .
> Still I have some query  If I follow the first method for DFT+Ueff  (U-J)
> then isn't just like DFT+U method which will just use a small U=Ueff
> (Ueff=U-J) instead of large original U ? Then how will the code
> differentiate  DFT+U and DFT+Ueff ?
>


As you said, just from the value of U. Unless you use 2) or 3) from your
list.

Best,

Matteo



>
> Kind Regards
> Paresh
>
> On Wed, Sep 30, 2015 at 10:28 PM, Matteo Cococcioni <matteo at umn.edu>
> wrote:
>
>>
>> dear Paresh,
>>
>> for 2) the code does what is explained in PRB 84, 115108 (2011), which is
>> not Ueff = U-J
>>
>> if you need DFT+Ueff just use 1) with U = Ueff.
>>
>> Best,
>>
>> Matteo
>>
>> On Sat, Sep 26, 2015 at 8:58 AM, paresh rout <paresh.rout88 at gmail.com>
>> wrote:
>>
>>> Dear all,
>>> I want to confirm DFT+U , DFT+Ueff and DFT+U+J method that quantum
>>> espresso uses . So far I understand
>>> 1- For simply DFT+U  calculation I have to use
>>>     lda_plus_u=.true.
>>>     lda_plus_u_kind=0
>>>     Hubbard_U(i)=U value
>>> 2-For DFT+Ueff    (where Ueff=U-J)
>>>     lda_plus_u=.true.
>>>     lda_plus_u_kind=0
>>>     Hubbard_U(i)=U value
>>>     Hubbard_J0(i)=J values
>>> 3-For DFT+U+J method
>>>    lda_plus_u=.true.
>>>    lda_plus_u_kind=1
>>>    Hubbard_U(i)=U value
>>>    Hubbard_J(i,ityp)=J values
>>> If the above ways are right then for DFT+Ueff case
>>> does the code will do Ueff=U-J ?
>>> Any help would be highly appreciated .
>>>
>>> Kind Regards
>>> Paresh Chandra Rout
>>> Research Scholar
>>> Indian Institute of Science Education and Research Bhopal
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
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