[Pw_forum] about Ueff in LDA+U calculation

patriot pershing science35 at gmail.com
Wed Mar 17 14:28:22 CET 2010


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



More information about the users mailing list