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                                  High Throughput Electron-Structure Package                              

                                          Program written by

                            Niraj K Nepal, PhD       &       Lin-Lin Wang, PhD                        
                      Email: nepalneeraz@gmail.com              Email: llw@ameslab.gov 

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HTESP: DOCUMENTATION

Utilities:

Key functionalities:

a. Retrieving and Formatting Input Files from Materials Project, AFLOW, and OQMD Databases for Quantum Espresso (QE) and VASP Calculations.

b. Conducting Ground-State Calculations, including Structure Relaxation, Band Structure, and Density of States (DOS) Calculations, with Comprehensive Convergence Tests.

c. Performing Electron-Phonon Calculations and Investigating Superconductivity Utilizing Isotropic Eliashberg Approximation, with Spectral Function (α^2F) Plotting, Phonon Dispersion Analysis (with or without Atomic Projections).

d. Generating Input Files for Wannier90, EPW (Anisotropic Superconductivity), and WannierTools Calculations, with energies windows provided by users for wannierization.

e. Conducting Phonon and Thermodynamic Calculations Using the Phonopy Package.

f. Executing Ground-State Calculations to Construct Thermodynamic Phase Diagrams (Convex Hulls) with the Pymatgen Library.

g. Performing Fermi Surface Calculations Utilizing the IFERMI Package.

h. Computing Elastic Properties, Investigating Magnetic Ordering, and Other Related Analyses.

Requirements

Current package is tested only for Linux Distribution, with Python and Bash languages.

Basic requirements

numpy, scipy, pandas, matplotlib

Pymatgen: https://pymatgen.org/

ASE: https://wiki.fysik.dtu.dk/ase/

mp_api: https://next-gen.materialsproject.org/api

Extra packages

lmfit: https://lmfit.github.io/lmfit-py/. conda install -c conda-forge lmfit. This is needed for SCDM fit to calculate initial projections for wannierization.

IFERMI: https://fermisurfaces.github.io/IFermi/introduction.html#installation. Required for Fermi surface generation.

bsym: https://bsym.readthedocs.io/en/latest/index.html. Required for substitutions of elements in crystal.

Phonopy: https://phonopy.github.io/phonopy/

Package structure

Parent folder: HTESP
Sub folders: docs (Documentation), examples, src, utility (various additional scripts)
installation script: setup.py
License file: LICENSE
Readme file: README.md
Inside src, there is a "bash" folder that has bash scripts for running calculations

Installation:

Download software

git clone https://github.com/Neraaz/HTESP.git

Go to HTESP directory

cd HTESP

Conda environment

Make sure the conda is available either via miniconda or anaconda installation

conda create --name myenv python==3.9.12

source activate myenv

Install requirements

pip install -r requirements.txt

Also install phonopy in the conda environment

Install HTESP package

pip install .

check executable

which mainprogram

Do "mainprogram basicinfo" to begin.

Install phonopy to perform phonopy calculations

Alternatively, install in developer version

python setup.py develop

Look for executable with

which mainprogram.py

After installation,

Provide path to ~/src/bash folder in ~/.bashrc

export PATH="path_to_HTESP/src/bash:$PATH"

Provide path to src file

export PYTHONPATH="path_to_HTESP/src:$PYTHONPATH"

Note: To run the mainprogram command without encountering errors, ensure you copy the config.json file from the /utility/input_files/ directory to the working directory.

Contributors

Written and maintained by

Niraj K. Nepal (nepalneeraz@gmail.com)

Postdoctoral Researcher, Ames National Laboratory

Lin-Lin Wang

Staff Scientist, Ames National Laboratory

Citing HTESP

To support development activities, please cite the following paper and the papers referenced therein for calculations conducted.

N. K. Nepal, P. C. Canfield, and L.-L. Wang, HTESP (high-throughput electronic structure package): a package for the high-throughput ab initio calculations, Computational Materials Science, 244, 113247 (2024)

Online Documentation

https://neraaz.github.io/HTESP/