Spin spiral calculation
Posted: Fri Feb 23, 2024 9:56 pm
Dear VASP developers,
I did spin spiral calculations with q vector = (0,0,0) on LaNiO2 with PBE+U. It yields the magnetic moment ± 0.648 μB and total energy: -53.49183176 eV. However when performing collinear calculations it yields: ± 0.975 μB and total energy: -53.53212588 eV. We expect the magnetic moment and total energy to be the same for both cases.
I also tested SCAN functional and got the same behavior.
Note: I used the interactive mode on NERSC-Perlmutter, so I do not attach any jobscript.
I did spin spiral calculations with q vector = (0,0,0) on LaNiO2 with PBE+U. It yields the magnetic moment ± 0.648 μB and total energy: -53.49183176 eV. However when performing collinear calculations it yields: ± 0.975 μB and total energy: -53.53212588 eV. We expect the magnetic moment and total energy to be the same for both cases.
I also tested SCAN functional and got the same behavior.
Note: I used the interactive mode on NERSC-Perlmutter, so I do not attach any jobscript.