MP ANION CORRECTION: According to the paper by Wang et al (1), a correction of -1.36 eV per O2 is suggested for oxides. But for MnAl2O4 in MaterialsProject, it is written - 5.6183 eV (MP Anion Correction) which is approximately 4 times of -1.40 eV. So shouldn’t the Anion Correction be 2 times of -1.36 ev?
MP ADVANCED CORRECTION: According to the paper by Jain et al (2), all GGA+U calculation is adjusted by -(n)*(∆E) and for MnAl2O4, n=1 (only one Mn) and ∆E=1.687. But in the calculation here in MP, a value of -3.3617 eV is given as the correction which is 2 times that of -1.687 eV. Should it be -1.687 eV instead of -3.3617 eV?
Appreciate your response! Thanks!
L. Wang, T. Maxisch, G. Ceder, Oxidation energies of transition metal oxides within the GGA+U framework, Physical Review B. 73 (2006) 1-6.
A. Jain, G. Hautier, S. P. Ong, C. Moore, C. Fischer, K. Persson, G. Ceder.
Formation enthalpies by mixing GGA and GGA + U calculations.
Physical Review B, 2011, 84(4), 045115.