SCF energy dependent on the initial MAGMOM

[jiong_li1]

Hello,

I'm calculating the total energy of CoMoO4. When I set different magnetic moment of Co, they converge to the same HS of Co (3μB), but give quite different energies. If the NUPDOWN is set, I get the same magnetism but different energies. The total energy is sensitive to the initial MAGMOM. How could I get the real energy?

Thanks!

[martin.schlipf]

Please provide a complete set of the input files for the three different calculations that you did so that we can verify this. In principle, the three energies should agree if the density is the same and the system has a bandgap. I would suspect that one of the assumptions is not fulfilled in your material. You can find out if that is the case by looking at the band structure of the system. I would suspect that some bands are differently aligned in the three calculations but would need to look into the specific calculations to make sure.