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[配置讨论] 请教一下,这篇文献中的计算需要什么样的配置

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发表于 2019-4-14 09:10:25 | 显示全部楼层 |阅读模式
最近看了一篇文献 做金属体系的 结构优化,文章中提到的VASP计算参数是这样的 “The calculations were performed using the Vienna ab initio simula-tion package (VASP) [39,40]. . Spin polarized total energy  computations were carried out for 5 × 5×5 (500 atoms) and 6 × 6× 6 (864 atoms) supercells that were constructed from a face centered cubic (FCC) unit cell. The exchange-correlation interaction was treated by the generalized gradient approximation as parameterized by Perdew-Burke-Erzernhof [41]. The projector augmented wave (PAW) method [42] was used to account for the interaction of core electrons. The kinetic energy cut-off for the plane waves was set to 500 e V. Convergence test on total energy of Al supercell showed that Γ-centered 5 × 5 × 5 and 3 × 3 × 3 k-points mesh for 500 atoms and 864 atoms supercells, respectively, generated using the Monkhorst-Pack scheme [43] produced sufficient accuracy. The supercells were geometrically optimized to minimize inter-atomic forces with the tolerance criterion for total energy set to 10−7e V. Both lattice vectors and the atomic positions are allowed to change.”我想复现他的工作,各位有经验的老师能否估计一下需要什么样的配置,尤其想知道要多大的内存够用?




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