[Pw_forum] LDA+U

[Mansoureh Pashangpour]

Dear Sir/Madam
Please look at this paper:" Phys. Rev. B 80, 155111 (2009)" . It might be
useful for you.
Regards
Mansoureh Pashangpour
Islamic Azad University
Tehran, Iran

2010/1/26 Максим Иванов <maaaxim at yahoo.com>

>   Dear PW-users,
> I would like to perform LDA+U calculations,
> however I have some difficulties in extraction of Hubbard U.
> As I understood there are four steps of getting this potential:
> • Run a self consistent (unperturbed) calculation.
> • Starting from saved potential and wavefunction add the perturbation
> • The response χ0 is evaluated at the first iteration (at fixed potential)
> • The response χ is evaluated at self consistency
> I don't actually understand how to get χ0 and χ from output file. In Ph.D thesis
> of Matteo Cococcioni it is said that in order to extract the Hubbard U the one needs
> to find LDA total energy as a function of the total d level occupancy of one
> ”Hubbard” site, but I can't relate these words with output information of my calculations.
>
> Thanks in advance,
>
> Sincerely
> Maxim
>
> **
>
>
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