#

kpoints

Here are 4 public repositories matching this topic...

ebylaska / PWDFT

Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software

dft density-functional-theory nwchem computational-chemistry high-performance-computing quantum-chemistry ab-initio material-science mpi-cuda plane-wave electronic-structure-calculations pseudopotentials periodic-boundary-conditions first-principles-calculations kpoints plane-wave-density-functional-theory nwchemex

Updated Sep 3, 2026
Fortran

Nick12-hub / Calculating-Phonon-Spectrum-With-PHONOPY

phonopy vasp supercell frequencies vasp-calculations kpoints incar

Updated Jul 27, 2021

bracerino / convergence-vasp-gui

GUI for automatic creation of POTCAR for POSCAR and calculations energy cut-off (Ecut) and k-space sampling convergence in VASP.

gui vasp convergence poscar automatically k-space geometry-optimization ecut kpoints streamlit incar energy-cut-off k-sampling potcar oszicar

Updated Jul 28, 2025
Python

Ionizing / kpathgen

Band path generator.

vasp symmetry kpoints bandpath lattice-spacegroup

Updated Jul 16, 2019
C

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