[Pw_forum] About LDA+U

[Sushil Auluck]

hi,
in a recent paper on LiMnO2 (doi:10.10.1016/j.jallcom.2008.06.123)
the authors claim that U for Mn is between 4-5 eV. in their own work
they varied it from 3-6 eV and finally settled for 4.5 e.V
U is calculated using a supercell approach......
s.auluck

>
>  Dear Mansoureh
>
>       I have not got U for this system ,So I want to caculate it .Can you
> give some advice and examples ? Thank you !
>
>
>
>
>
>
>  Dear Wang
> have you got U for this system?or do you want to calculate it?
> Mansoureh
>
>>
>>  Dear pwscf users
>>
>>     I want to do some LDA+U caculations of Mn adoped ZnO, but I don't
>> know
>> how to set
>>
>> the parameter of Hubbard_U(I) , *Does anyone know the Hubbard U
>> parameter
>> of ZnO and Mn ?*
>> *   *
>>  *Any help will be greatly appreciated.*
>> **
>>
>> Sincerely.
>>
>> Wang
>> **
>>
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