[转载]Anharmonic Phonons

刘鹏飞 2020-12-2 08:40

Anharmonic Phonons are Heating Up The importance of anharmonicity in the atomic vibrations of crystalline materials has long been known, but the quantities involved have been prohibitively expensive to calculate from first-principles. It is now becoming possible to accurately predict properti ...

个人分类: Phonons|4380 次阅读|没有评论

[转载]Refinement of The Magnetic Structure

刘鹏飞 2019-5-27 11:28

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 ...

个人分类: magnetic|3186 次阅读|没有评论

Linux 常见操作

热度 1 刘鹏飞 2019-4-19 08:50

scontrol show job ID 查看任务详情

个人分类: Linux|3532 次阅读|1 个评论 热度 1

[转载]Running thirdorder with Quantum ESPRESSO

刘鹏飞 2019-4-1 08:46

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 ...

个人分类: Phonons|4750 次阅读|没有评论

Fortran

刘鹏飞 2019-3-31 17:31

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

个人分类: Programing|3186 次阅读|没有评论

Topological Materials

刘鹏飞 2019-2-28 09:24

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

个人分类: Topological|3036 次阅读|没有评论

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