Dear QE Users and developers, I am trying to do Hubbard U correction for Gd atom according to an article https://doi.org/10.1016/j.commatsci.2014.07.030 where Hubbard_U correction is suggested for d as well as f orbitals of Gd.
The available tag for Quantum espresso is Hubbard_U(i), i=1,ntyp : Real. I do not find any tag for specifying orbital also for U correction. Is it not implemented in qe-6.4 yet ?? or If I do U correction for f orbital of Gd that will be sufficient and I do not need to do correction for d orbital. Please elaborate this correction to me. Thank you, Suman IIT Madras India
_______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users