Hello experts, I have been using Quantum ESPRESSO for my project and now I wanted to include DFT+U in my calculation.
I was using lda_plus_u_kind = 0 (which only uses Hubbard_U parameter) along with Hubbard_J0. For example- lda_plus_u_kind=0 Hubbard_U(1)=5.0 Hubbard_J0(1)=0.48 Using the above configuration my system converged perfectly. I wanted to know if I am doing something wrong here? Will the value of Hubbard_J0 be even considered if I am using lda_plus_u_kind=0? I wished to replicate the results in other softwares like SIESTA which only uses rotationally invariant scheme (i.e., equivalent to lda_plus_u=1). Can I use values of U=5.0 and J=0.48 as mentioned above in other DFT codes? Any suggestions would be very helpful. Regards Yuvam Bhateja
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