hcp Fe: Notes & Repositories

Posted by Jingyi on December 1, 2018

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.


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

Acknowledged HPCs

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:
    # 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

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 DEMO of ``ph.x`` monitoring

    • Monitor pw.x files, running vc. Quantum Buda

hcp Fe Elasticity 2

hcp Fe References 2

TPGM: Calculate Thermodynamic Properties 2

  • Github link Version1 Version2

  • Accessions are only permitted to the team members.

Mass-radius Relation

Not applicable yet.

Research Reports 2

  • Github link Report

  • Accessions are only permitted to the team members.

  1. Credit to Quantum ESPRESSO 

  2. Private repository.  2 3 4 5