Instructions / Docs
Official Document
- Stampede 2 User Guide
- Table 5. Stampede2 Production Queues: limits of each queue
- Habanero HPC Cluster User Documentation
Posts
Instructions and Scripts Gists
- Tianqi’s Script (v2): for doing
vc-relaxandphononcalcultion. - Stampede Slurm Header
- Generate QHA Input
- How to Run IR
- How to Plot a Band & Vibrational Density of States
- The Script that Gracefully Exit Your Phonon / SCF Calculation
Others
thermal.f- Keywords for Materials Science Research
- My Setup Guide
- How to Build Quantum ESPRESSO on Blue Waters Machine
Tools
- Quantum ESPRESSO: An integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
- QHA (Official) - GitHub
escpy- GitHub- Web of Science (Columbia Proxy)
Other Stuff
Pseudopotentials
- Garrity-Bennett-Rabe-Vanderbilt (GBRV) Pseudopotential Library for Ultrasoft Pseudopotentials
- Quantum ESPRESSO’s pseudopotential pages
Brillouin zones
- The k-vector types and Brillouin zones of the space groups for special k-points while drawing VDOS
- High-throughput electronic band structure calculations: Challenges and tools includes an beautifully orgainzed list for shape and special points for different Brillouin zones (doi: 10.1016/j.commatsci.2010.05.010)
- Brillouin zone on Wikipedia
Notable Scientific Calculation Project
Hall of Fame
Theorist
- Renata M. M. Wentzcovitch Professor of Material Science and Applied Physics, and Earth and Environmental Science, Columbia University
- 土屋 旬 (Jun Tsuchiya) 愛媛大学准教授
- 土屋 卓久 (Taku Tsuchiya) 愛媛大学教授
- 吴忠庆 (Zhongqing Wu) 中国科学技术大学地球和空间科学学院教授
Experimentalists
- 大谷 栄治 (Eiji Ohtani) 東北大学大学院理学研究科教授、理学博士
- 佐野 亜沙美 (Asami Sano-Furukawa) 国立研究開発法人日本原子力研究開発機構 J-PARCセンター 副主任研究員
- 毛竹 (Zhu Mao) 中国科学技术大学地球和空间科学学院教授
超级英雄
- 万天奇 (Tianqi Wan) 万氏家族创始人、实现手压 200.000 GPa