Instructions / Docs

Posts

Instructions and Scripts Gists

• Tianqi’s Script (v2): for doing vc-relax and phonon calcultion.
  • Tianqi's Script (v1)
• 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

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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.
  • Documentation Index
    • Input data description
      • pw.x input description
      • ph.x input description
    • Package-spcific documentaion
  • From source code (GitHub)
    • q2r.f90 source code
    • matdyn.f90 source code
• QHA (Official) - GitHub
  • Documentation
• escpy - GitHub
• Web of Science ^{(Columbia Proxy)}

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Official Document

• Stampede 2 User Guide
  • Table 5. Stampede2 Production Queues: limits of each queue
• Habanero HPC Cluster User Documentation

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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

Elasticity

• Necessary and sufficient elastic stability conditions in various crystal systems does a very systmatic summary on the structure of the $C_{ij}$ matrices for all crystal classes (doi: 10.1103/PhysRevB.90.224104)

Notable Scientific Calculation Project

• AiiDA
• AFLOW
• Materials Project
• Common Workflow Language

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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