博文

[转载]Anharmonic Phonons

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|4395 次阅读|没有评论

[转载]Refinement of The Magnetic Structure

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|3192 次阅读|没有评论

Linux 常见操作

热度 1 2019-4-19 08:50

scontrol show job ID 查看任务详情

个人分类: Linux|3542 次阅读|1 个评论 热度 1

[转载]Running thirdorder with Quantum ESPRESSO

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|4766 次阅读|没有评论

Fortran

2019-3-31 17:31

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

个人分类: Programing|3191 次阅读|没有评论

Topological Materials

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|3047 次阅读|没有评论

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