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Published 20 hours ago • verified publisher icon electronic-structure

Initial magnetization and total energy

Open toxa81 opened this issue 6 years ago • 2 comments

There is a small difference in total energy depending on starting magnetization. Why?

toxa81 avatar Oct 10 '18 11:10 toxa81

To be more specific: test26 (NiO lsda+u, but can be simple lsda) will give slightly different final result depending on the initial magnetization of 2/-2 or 2.2/-2.2. The total energy will be the same, but components of total energy as well as forces and stress tensor will be a little bit different.

toxa81 avatar Jun 10 '22 19:06 toxa81

The corresponding PR is https://github.com/electronic-structure/SIRIUS/pull/741

toxa81 avatar Jun 12 '22 20:06 toxa81

It's the convergence issue. Result match better once the number of plane-waves is increased and scf_correction is switched off.

toxa81 avatar Jun 13 '24 19:06 toxa81