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 ?0 is evaluated at the first iteration (at fixed potential)
? The response ? is evaluated at self consistency
I don't actually understand how to get ?0 and ? 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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