appropriate LMAXMIX value for DFT+U calculations
Posted: Fri Jul 28, 2023 2:56 pm
Hello,
I am investigating the magnetic properties of a slab with an insulating, antiferromagnetic transition-metal oxide, Cr2O3, interfaced with the heavy metal Pt. I am using LDA+U calculations within the Dudarev method using a U of 4 eV on the Cr d states. I have been setting LMAXMIX to 4 with the rational that I am using a U on just d states, and the VASP wiki advises to set LMAXMIX to 4 for systems with d states in DFT+U. However, I am struggling with convergence, and am wondering whether, even though I do not have a finite U value for the Pt, I should still set LMAXMIX to 6 because the Cr2O3-Pt heterostructure contains f electrons. The wording of the wiki is a bit unclear.
If someone can clarify this I would greatly appreciate it. Thank you in advance!
I am investigating the magnetic properties of a slab with an insulating, antiferromagnetic transition-metal oxide, Cr2O3, interfaced with the heavy metal Pt. I am using LDA+U calculations within the Dudarev method using a U of 4 eV on the Cr d states. I have been setting LMAXMIX to 4 with the rational that I am using a U on just d states, and the VASP wiki advises to set LMAXMIX to 4 for systems with d states in DFT+U. However, I am struggling with convergence, and am wondering whether, even though I do not have a finite U value for the Pt, I should still set LMAXMIX to 6 because the Cr2O3-Pt heterostructure contains f electrons. The wording of the wiki is a bit unclear.
If someone can clarify this I would greatly appreciate it. Thank you in advance!