CITT条款学习: Fabrication is making up data or results and recording or reporting them. Falsification【 弄虚作假, 串改, 伪造, 歪曲 】 is manipulating research materials, equipment or processes, or changing or omitting data or results such that the research is not accurate ...
1.来自Andreas 的信件 I have also attached two INCARfiles for a HSE hybrid-DFT calculation, INCAR.energy and INCAR.relax_hse. Use INCAR.energy first to create DFT wave functions, then use themas starting guess for the HSE part. The VASP manual online explains this procedure a ...
关注: 1) 什么是blocking effect? due to the “blocking effect”20 requiringthat the distance between hydrogen atoms in a metal should not be significantlyless than 2 Å.
1.ENCUT【待完善】 DFT calculations rarely use a completely converged plane-wave basis, but that convergence is usually unnecessary . However, incomplete basis set calculations using different cell sizes require that each calculation use the same Ecut . Details: T ...
5 VASP里面的对称性操作 点群问题 0.4 怎样实现 HSE06 The cell with the lowest enthalpybelow ~ 90 GPa, Fddd-BaH6, isillustrated in Figure 4a.55 It iscomposed of Ba2+ cations and symmetric H3 − counteranions arranged in interwoven herringbone-typepatt ...