Fig. 2: Estimation of BCC-Fe atomic magnetic moments as a function of modulation radius rm. | npj Computational Materials

Fig. 2: Estimation of BCC-Fe atomic magnetic moments as a function of modulation radius rm.

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

Fig. 2

The modulated orbital projection algorithm is employed with DZP and TZDP basis sets with cutoff radius rc ranging from 6.0 to 10.0 Bohr, to demonstrate the impact of different NAO basis sets on atomic magnetic moments. Where a is for the PW basis set in the FM magnetic configuration, with the reference value being the total magnetization per atom (TMAG); b is for the NAO basis set in the FM magnetic configuration, with the reference value being the TMAG; c is for the PW basis set in the AFM magnetic configuration, with the reference value being the absolute magnetization per atom (AMAG); and d is for the LCAO basis set in the AFM magnetic configuration, with the reference value being the atomic magnetization from Mulliken charge.

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