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High Throughput Electron-Structure Package
Program written by
Niraj K Nepal, PhD & Lin-Lin Wang, PhD
Email: [email protected] Email: [email protected]
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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.
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/
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
git clone https://github.com/Neraaz/HTESP.git
#Go to HTESP directory cd HTESP
Make sure the conda is available either via miniconda or anaconda installation
conda create --name myenv python==3.9.12
source activate myenv
pip install -r requirements.txt
pip install .
which mainprogram
#Install phonopy to perform phonopy calculations
#Alternatively, install in developer version
python setup.py develop
Look for executable with
which mainprogram.py
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.
Written and maintained by
Niraj K. Nepal ([email protected])
Postdoctoral Researcher, Ames National Laboratory
Staff Scientist, Ames National Laboratory
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)