Web“The “on the fly” generated ultrasoft pseudopotential for Pt has a core radius of 2.4 Bohr (1.27 Angstroms) and was generated with 32 electrons in the valence panel with (4f14 … WebIn the ultrasoft formalism I = 1 + P nm β n q nm β m is exactly true for the reference partial waves. At other energies it is only approximately true. The identity difference reported in …

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WebMar 1, 2024 · A favourable features of ultrasoft pseudopotentials is basis-set size, time and energy are reduced [37]. For structural optimization, all forces on atoms were converged to less than 0.03 eV/Å, a total stress tensor was reduced to 0.05 GPa and a maximum ionic displacement was put to 0.001 Å. Webvasp计算中用到的三种赝势：模守恒赝势，超软赝势，PAW赝势 (按产生顺序)。. 按方法不同分为USPP（ultrasoft pesudopotential，超软赝势）和PAW（projector augmented … little crystal bliss

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WebJun 1, 2024 · The OTFG ultrasoft pseudopotential is used to describe electron-ion interaction. The electron wave function is extended based on the plane wave with cut-off energy of 489.8 eV. The Brillouin area sampling of the Monkhorst-Park scheme [24] with a K-point grid of 3 × 3 × 1 is used. The calculation achieves complete convergence of energy. WebNov 7, 2024 · As there are four methods, namely on-the-fly-generated (OTFG) ultrasoft, OTFG norm-conserving, ultrasoft, and norm-conserving pseudopotential methods, the electronic band structures were … Webgeneration (OTFG) ultrasoft pseudopotential, and the generalized gradient approximation (GGA) with Perdew, Burke and Ernzerhof (PBE) for exchange-correlation functional with BFGS algorithm was used for the structure optimization. Since Ni and Fe are transition metals with possessing magnetic moments, spin optimization was also carried out ... little cruiser preschool