Nous donnons ici les valeurs des paramètres de convergence (définis dans la section
C du chapitre 4) utilisées pour les différents systèmes étudiés, dans la table D.1. Pour rappel, ces paramètres sont
– Ecut : énergie de coupure pour la décomposition en ondes planes des fonctions
d’onde (équation 4.1)
– Enˆ : énergie de coupure pour les quantités de compensation en PAW
– ESCR : énergie de coupure pour les éléments de matrice d’oscillateur dans
l’ex-pression 4.10de la polarisation contrainte (dans l’équation4.8, le vecteur G doit
vérifier l’inégalité 4.9)
– Eex : énergie de coupure pour la décomposition en ondes planes de l’équation
3.51 (donnant les éléments de matice de l’interaction effective Wr en cRPA dans
la base des fonctions d’onde corrélées)
– nband : nombre de bandes prises en compte pour le calcul DFT+U /cRPA
– nk: nombre de pointsk utilisés pour échantillonner la première zone de Brillouin
(définie dans la section C - 1du chapitre1)
Nous utilisons également un smearing de Fermi-Dirac égal à 0.1 eV pour les occupa-tions.
Chapitre D. Valeurs des paramètres de convergence
Système Cutoff energies (Ha) Other
Ecut Enˆ ESCR Eex nband nk Ce 15.0 60.0 5.0 85.0 120 64 Pr 15.0 60.0 7.5 85.0 120 64 Nd 15.0 60.0 7.5 85.0 120 64 Pm 15.0 60.0 7.5 85.0 120 216 Sm 15.0 60.0 10.0 85.0 100 343 Eu 15.0 60.0 10.0 110.0 120 64 Gd 15.0 60.0 10.0 110.0 120 64 Tb 15.0 60.0 13.75 125.0 120 64 Dy 15.0 60.0 10.0 85.0 120 125 Ho 15.0 60.0 11.75 85.0 120 64 Er 15.0 60.0 10.0 110.0 100 64 Tm 15.0 60.0 13.5 110.0 100 125 Yb 15.0 60.0 14.0 125.0 100 64 Lu 15.0 60.0 14.0 110.0 100 64 UO2 15.0 60.0 5.0 35.0 100 64 NpO2 15.0 60.0 5.0 35.0 100 64 PuO2 15.0 60.0 5.0 35.0 100 64 AmO2 15.0 60.0 5.0 35.0 100 64 CmO2 15.0 60.0 5.0 35.0 100 64
TABLE D.1 – Valeurs des paramètres de convergence (définis dans la section C du chapitre 4) pour les calculs sur le cérium, les autres lanthanides, et les oxydes d’ac-tinides.
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