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 ...
关注: 1)不寻常结构的MS建立; 2)物质结构规则 1. ice rules In chemistry, ice rules are basic principles that govern arrangement of atoms in water ice . They are also known as Bernal–Fowler rules , after British physicists John Desmond Ber ...
关注: 1) GW方法的物理含义; 2) VASP 计算过程及参数设置; 4) 手册是最好的老师,很多问题手册上都有答案: http://cms.mpi.univie.ac.at/vasp/vasp/Contents.html 1、 To obtain band structure plots from the GW method, first you have to perform a DFT calculation. The INCAR file I ...
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 ...