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hwceng0816木虫 (著名写手)
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[求助]
帮忙翻译第一性原理的文献
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本人在第一性原理这一方面还不怎么懂，一些东西翻译不出来 帮忙翻译一下，关于CASTEP软件的一些设置 A Cambridge Serial Total Energy Package (CASTEP) [15,16] was used for first- principle calculation and phase stability comparison.For the total energy calculation, the exchange-correlation potential adopted a general gradient approximation (GGA) to investigate the energetic and electronic structures as well as the geometric characteristics of various phases and or compounds. Ultrasoftpseudopotentials represented in reciprocal space improved by the Perdew-Wang (PW91) exchange-correlation potentials were used for all elements in our models. Sampling of the irreducible wedge of the Brillouin zone was performed by adopting corresponding k-points for each phase with a regular Monkhorst–Pack grid of special k-points, i.e., 4 × 4 × 2 and 5 × 5 × 5for Mg2Ca and Al2Ca primitive cells, respectively. A finite basis set correctionwas applied for evaluation of energy and stress. In the calculation of self-consistent field (SCF), the Pulay scheme of density mixing was adopted . All atomic positions in the supercell in different phases were relaxed according to the total energy and force using the BFGS scheme based on the cell optimization criterion (the RMS force of 0.03 eV/ A, the stress of 0.05 GPa and the displacement of 0.001 A). The calculation of total energy and electronic structure were performed after geometry optimization of different crystal lattices derived from their corresponding phases with SCF tolerance of 1 × 105eV under GGA-PW91 potentials |
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3楼2012-02-10 09:27:05
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