This data entry contains the essential input files and codes used in the paper "One-shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band-gap Predictions" by Jing Yang, Stefano Falletta, and Alfredo Pasquarello.
This directory contains the source code for the one-shot version of Quantum Espresso. To use it, one should replace the electrons.f90 file in QE source code PW/src with the one provided in the folder and compile pw.x. In the one-shot version, the calculation will stop after the first calculation of the Fock operator and the corresponding eigenvalues can be read from the .xml files.
This directory contains all the QE input files for the defect calculations in this work.
This directory contains the python script used for generating the potential probe with different charge width. Charge width is controlled by sigma and the output pseudopotential in filename.
This directory contains the script for Koopmans' method. To do this, one first needs the QE output files .xml and the corresponding electrostatic potential file .gcf for two charged states (here O stands for charge neutral and P stands for positively charged) and different Fock fraction. An example is provided in the folder example_MgO. After this, a finite-size correction scheme is needed. Here we use the code provided in /finite_size_correction/corrections.x. A typical input for corrections.x is in example_MgO/input.in. For different materials, one needs to change the lattice parameters, position of the defect, and the dielectric constant. run_correction.sh performs the correction for all charged states and alpha values. With these inputs, alpha satisfying Koopmans' condition can be found with the script koopman.py.