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 ?????? ?????? 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 ?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 > > // > > > ------------------------------------------------------------------------ > > ?? ??? ? Yahoo!? ????????? ??????????? ? ??????????. Yahoo! ????? > <http://ru.mail.yahoo.com>! > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
