[Pw_forum] LDA+U

[Максим Иванов]

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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