[Pw_forum] LDA+U

[Gabriele Sclauzero]

Dear Maxim,

   you can find lecture notes plus a tutorial with examples at this page

http://media.quantum-espresso.org/santa_barbara_2009_07/index.php

(just scroll down and find the relevant links).


Regards,

GS

Максим Иванов wrote:
> 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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| Gabriele Sclauzero, PhD Student                  |
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