CP2K_tools

Codes for preparing/postprocessing CP2K input/output files

1. EOS fitting tools for the hexagonal/tetragonal for CP2K input file are available.
2. PLOT bands, support spin polarized calculations.
3. Read unit cell information/optimized atomic positions from CP2K output/xyz file.
4. Add surface adsorbates on Mg (0001) surface fcc/hcp/on-top/bridge/octahedral/tetrahedral sites.
5. Average a CUBE file (Hartree potential) obtained from CP2K in one direction (-x, -y or -z) to make a 1D plot or to post-process.
6. Construct the Mg (0001) slab with different numbers of ghost atom layers in CP2K calculations for a more accurate work function.
7. Work function calculator for Mg (0001) surface.