M Lahmer Laboratory of physics and chemistry of semiconductors university of constantine
2010/3/17, Stefano de Gironcoli <degironc at sissa.it>: > 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 >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
