What my hcp-Fe team and I did:
It is possible that the webpage turns out to be 404 because it is a private repository.

Tools

First Principles Software

Quantum ESPRESSO is 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. ¹

• Supported documents

  • Input descriptions

    • for pw.x

    • for ph.x

    • for bands.x

  • Open-Source Package on Github

    • Source code & input guidance for q2r.x

    • Source code & input guidance for matdyn.x

Acknowledged HPCs

• Columbia - Habanero: User Documentation

• Xsede - Stampede2: User Guide

• Blue Waters: User Guide

  • How to build Quantum ESPRESSO on Blue Waters

Original tutorials

1. How to elegantly work on HPCs

2. Cancel your HPC Job Efficiently

Python Package qha: Calculate Thermodynamic Properties

• Github link qha

• More info in Document for this Python package.

• Quick Install:

  1
  2
  # use PyPI
  $ pip install qha
  

• Cite this paper.

Visualization tools

1. VESTA : a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies.

2. Xcrysden: a crystalline and molecular structure visualisation program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It runs on GNU/Linux.

3. matplotlib : a Python 2D plotting library which produces publication quality figures in a variety of hardcopy formats and interactive environments across platforms.

Helpful resources

1. Brillouin zones

2. The k-vector types and Brillouin zones of the space groups

Academic Output

• Thermal equation of state of ε-Fe at exoplanetary interior conditions, Jingyi Zhuang, Hongjin Wang, Qi Zhang, Kanchan Sarkar, Renata Wentzcovitch, APS March Meeting, 2019. [Oral]

• Thermodynamic properties of ε-iron with T-dependent phonons, Hongjin Wang, Qi Zhang, Jingyi Zhuang, Renata Wentzcovitch, APS March Meeting, 2019.

• Thermodynamic properties of ε-Fe at inner core conditions using T-dependent phonon dispersions, Jingyi Zhuang, Hongjin Wang, Qi Zhang, Tian Qin, Renata Wentzcovitch, AGU Fall Meeting, 2018.

My notes

1. Density Functional Theory: Notes

2. Note of Norm-Conserving Pseudopotentials

3. Band Diagram on Quantum Espresso

4. How to elegantly work on HPCs

5. Cancel your HPC Job Efficiently

Github Repositories

hcp Fe Project ²

• Github link pwscf_generator qha_proj

• Quickly build simulations in conditions of varied temperatures and pressures.

• Check the convergence & results

• Provide a nice real-time monitoring of progress (which irreducible representation / dynamic matrix is processing) when running ph.x.

• Demo, with different terminal theme setings

  • Monitor ph.x files

  • Monitor pw.x files, running vc.

hcp Fe Elasticity ²

• Github link hcp_iron_elasticity

• Calculate elasticity $C_{ij}$ & velocity $V_S$, $V_P$.

hcp Fe References ²

• Github link hcp_iron_reference

• Data grabing in literatures regarding hcp Fe

TPGM: Calculate Thermodynamic Properties ²

• Github link Version1 Version2

• Accessions are only permitted to the team members.

Mass-radius Relation

• Github link MR-relation

Not applicable yet.

Research Reports ²

• Github link Report

• Accessions are only permitted to the team members.

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  Cancel your HPC Job Efficiently
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  Jekyll & Markdown: Mermaid, Mathjax, Table of Context

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