刘鹏飞的个人博客

Hi, I just outline the process how I would start a refinement of the magnetic structure - I will point you to: https://conference.sns.gov/event/22/page/5 where you can find the lecture notes for magnetic structure refinement. 1. Get the cif structure file from the ICSD and use cif to p ...

scontrol show job ID 查看任务详情

The invocation of thirdorder_espresso.py requires two files: 1) an input file of the unit cell with converged structural parameters. CONTROL calculation='scf', prefix='gaas', restart_mode='from_scratch', tstress=.tr ...

fortan -g -fbacktrace -Wall -fcheck=all -o 1.x 1.f90

https://www.nature.com/articles/s41586-019-0937-5 https://www.nature.com/articles/s41586-019-0944-6 https://www.nature.com/articles/s41586-019-0954-4

综合性期刊--5个 Nature ( IF=41.577 ) ( Nature ) Science ( IF= 41.058 ) ( Science ) Nature Communications ( IF= 12.353 ) ( Nat. Commun. ) Science Advances ( IF= 11.511 ) ( Sci. Adv. ) Proceedings of the National Academy of Sciences of the Unit ...

1. 美国化学会(ACS)出版社网络出版平台 ： ACS Appl. Mater. Interfaces , ACS Appl. Energy Mater. , ACS Appl. Nano Mater. , ACS Appl.Electron. Mater. , ACS Energy Lett. , ACS Nano , ACS Omega , Chem. Rev. ...

You can refer to the website: http://staff.ustc.edu.cn/~zyli/units.html Unit Conversion Energy Units Hartree (2Ry) eV cm -1 kcal/mol kJ/mol Kelvin J Hz Hartree 1 27.2107 219 474.63 627.503 2 625.5 3 ...

AIRSS , Ab initio Random Structure Searching (AIRSS) is a very simple, yet powerful and highly parallel, approach to structure prediction. The approach naturally extends to the prediction clusters/molecules, defects in solids, interfaces and surfaces (interfaces with vacuum). The AIRSS p ...