3 votes

Spin-orbit coupling and lattice constant

It's hard to tell without any information about the material, but it could be a feature. It is known that transition metal compounds can have an involved interplay between spin-orbit coupling and the ...
Anyon's user avatar
  • 4,711
2 votes

Does VASP include energy penalty contribution in OUTCAR energy of constrained moment calculation?

A colleague shared with me that the energy VASP outputs does seem to include E_p, since different LAMBDA gave her different ...
TribalChief's user avatar
  • 2,281

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