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. 2023 Feb 9;19(4):1300–1309. doi: 10.1021/acs.jctc.2c01191

Figure 6.

Figure 6

Distribution of the error in ionic forces computed using an SG15 pseudopotential and a TZV2P-GTH basis set, referred to the AEPW results. The Gaussian kernel bandwidth used is 0.00025 (a.u.).