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For our pseudopotentials we used as cut-off radii ( rs cut , rp cut , rd cut , rf cut ) in atomic units: N2 s2 p3 d0 (1.5,1.5,1.5) Troullier-Martin type, Mg3 s3 p0 3 d0 (1.2,1.6,1.5) Haman type, and H1 s1 2 p0 3 d0 4 f0 (1.276,1.276,0.350,1.276) Troullier-Martin type.
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For our pseudopotentials we used as cut-off radii (r s cut, r p cut, r d cut, r f cut) in atomic units: N 2 s 2 p 3 d 0 (1.5,1.5,1.5) Troullier-Martin type, Mg 3 s 3 p 0 3 d 0 (1.2,1.6,1.5) Haman type, and H 1 s 1 2 p 0 3 d 0 4 f 0 (1.276,1.276,0.350,1.276) Troullier-Martin type.
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/3, as observed in Fig. .
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