Combined Scripts for Quantum ESPRESSO Calculations

This is a temporary repository to showcase some of the Python scripts that I've written for my PhD work. They will be published in separate repos with more complete documentation on GitLab soon, but I wanted to make them available for a potential employer to see now.

The repository contains a collection of scripts (and input files for completeness) used to run DFT calculations with Quantum ESPRESSO (QE) on HPC clusters using the SLURM job scheduler.

Structure of the Repo

The polymers directory contains:

This project relied on ASE for structure manipulation and generation of input files.

• PVF_studies.ipynb Notebook with the code used to generate the input files for Quantum ESPRESSO as well as some SLURM scripts to run the calculations on our HPC.

• PVF-*.cif Structure files for the initial 12 motifs or guesses for the ground state structure of PVF. The same structures are also stored in the initial_12.db ASE database file.

• shifted_12.db ASE database file contains the shifted versions of the above structures.

The subdirectories of hard_and_soft contains the following:

This project used QE template files to generate input files for the calculations.

• bPVDF_a-b_grid/ Template input file and script to generate the energy vs strain along a-b for $\beta$-PVDF.

• bPVDF_c_grid/ Template input file and script to generate the energy vs strain along c for $\beta$-PVDF.

• bPVDF_Berry-phase/ Template input file and script to generate the results needed to compute the spontaneous polarization by calculting the Berry phase for $\beta$-PVDF.

• MnBiO3/ Fully relaxed input filed for MnBiO3 and script to transform to the primitive cell.

• CubicMetals/ Template input files and script needed to generate the energy vs strain for BCC Fe and FCC Ni.

• input_structures/ Input structures for the relax calculations.