Ivan I Naumov

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Questions related from Ivan I Naumov

Why the energy of an "atom in a box" is different from EATOM in VASP?

In VASP, PAW potentials are supposed to reproduce the total energy of the free atom (EATOM) for which they were created. However, for Se, for example, I found that the energy of Se "in a...

15 July 2020 1,327 4 View

Why the second order perturbation theory and direct comparison of total energies give different results for the magnetic anisotropy energy (MAE) ?

I am interesting in the magnetic anisotropy energy (MAE) due to spin-orbit coupling. According to the force theorem, the MAE can be calculated as the difference in band energies for the two...

23 June 2020 4,298 2 View