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  • Eindhoven

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Popular repositories Loading

  1. transformation-between-direct-and-cartesian-coordinate-VASP transformation-between-direct-and-cartesian-coordinate-VASP Public

    Convert a POSCAR file from direct to cartesian coordinates for VASP

    Python 7 1

  2. plane-averaged-charge-density-difference plane-averaged-charge-density-difference Public

    plane-averaged charge density difference along z-axis

    Python 6

  3. d-band-center d-band-center Public

    to obtain d-band center from VASP calculation

    Python 2

  4. d-band-center-calculations d-band-center-calculations Public

    to calculate d-band center after running split_dos script on DOSCAR based on a VASP calculation

    Python 2 1

  5. uniform-direct-coordinate-for-POSCAR-VASP uniform-direct-coordinate-for-POSCAR-VASP Public

    In some cases, the direct coordinate is not between 0 and 1. This script is used to correct the direct coordinate between 0 and 1. Besides, it can also be used to divide the large supercell (crysta…

    Python 1

  6. thermodynamic-analysis thermodynamic-analysis Public

    thermodynamic analysis and partition function calculation

    1