Hello everyone,
I would like to run a geometrical optimization of N-In2O3(80 atoms) using L(S)DA+U method. Could anyone please suggest the U and J values for O, N and In species? I am using LDAUTYPE =2. Should I need to write three different numbers for O, N and In in LDAUL, LDAUU and LDAUJ. Please help me.
Thanks.
Atreyee
L(S)DA+U
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Re: L(S)DA+U
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