dear patriot please provide your identity and affilaition best regards, Stefano de Gironcoli - SISSA nd DEMOCRITOS
patriot pershing wrote: > dear please: > i would do LDA+U calculation on ZnS and ZnO material using Quantum > Espresso code and i would use Ueff in my calculations which is defined > as U - J by changing these 2 parameters but when i have traied to do > this using espresso code i don't arrived to do this because only the U > value as well as alpha parameter can be modified for this reason i > would if any one can help me in this point. secondly, i would ask what > i need to do GGA+U calculations? ( i think in espresso is just do > LDA+U calculation + USPP with GGA exchange-correlation function) > best regards > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
