Matteo cococcioni phd thesis

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The implemented functional is the one proposed, among others, by S. Dudarev et al. Computational parameters as wfc and density cutoff, k-points grid etc. Looking at the output it is clear that the resulting solution is metallic: the "correction for metal" energy term is clearly non zero and the Fermi energy falls in the middle of the bands. In spite of that the system still, painfully, converges to a metallic solution with similar fractional occupations as the LDA solution.
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Calculation of the total energy of FeO using LDA+U approximation

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Calculation of the total energy of FeO using LDA+U approximation - Kogence

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  1. [MEMRES-18]❿❽
    Garrett G.05.06.2021

    All the rest is good.

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