Band Structure visualization
Published:
Band Structure visualization based on QE PWscf output file (scf & nscf)
Codes
Bandgap Calculation
Published:
Bandgap calculation directly based on QE PWscf output file (scf & nscf)
Electrostatic Potential Distribution
Published:
Averaging and plotting electrostatic potential distribution in space, by self-defined averaging parameters, for work function calculation in Quantum Espresso
Energy Barrier Plotting
Published:
Energy barrier plotting, in reaction coordinates, as visualization of NEB/CI-NEB calculation in Quantum Espresso
Atomic Positions Reading & Outputing
Published:
Reading atomic positions, ordering, classifying, from QE PWscf format/VESTA (get in text)
K point Path Generate
Published:
Generating K point path by defining the high-symmetry points (in reduced coordinates, irreducible Brillouin zone) and their interval. In QE PWscf format