Fig. 7: The accuracy analysis of different NAO basis. | npj Computational Materials

Fig. 7: The accuracy analysis of different NAO basis.

From: Integrating deep-learning-based magnetic model and non-collinear spin-constrained method: methodology, implementation and application

Fig. 7: The accuracy analysis of different NAO basis.The alternative text for this image may have been generated using AI.

a the BCC-Fe with 2 Fe atoms labels as {M0 − ΔM, θ}, where the two atoms have the same atomic magnetic moment M0 − ΔM. M0 is the atomic magnetic moment and ΔM is ranging from −0.4 μB to 0.4 μB. θ is the angle between them. b, c shows the magnetic energy barrier difference between the NAOs basis and PW basis, namely \(\Delta \widehat{E}(M,\theta )=\widehat{E}(M,\theta ){| }_{NAOs}-\widehat{E}(M,\theta ){| }_{PW}\). Here, the magnetic energy barrier is defined by the energy above the ground state \(\widehat{E}(M,\theta )=E(M,\theta )-E({M}_{0},0)\). d-f shows the ratio of the magnetic energy barrier difference \(\Delta \widehat{E}(M,\theta )\) to the PW results.

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