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1. Atom_order_rearranger_for_NEB_VASP Atom_order_rearranger_for_NEB_VASP Public

   You know when you need to rearrange the order of the atoms in the initial geometry because it is different in the final one and you cannot interpolate the images for the NEB. This code does it for …

   Python 3

2. Convergence_test_for_metal_surfaces Convergence_test_for_metal_surfaces Public

   This script will eventually allow to run in an automated way all the initial convergence tests for a metal surface investigation in VASP. Such tests are K points and ENCUT convergence, as well as t…

   Python 1

3. Atoms_distribution_as_CHGCAR Atoms_distribution_as_CHGCAR Public

   This little script takes the output of a VASP AIMD simulation as XDATCAR and loops over all the frames counting the number of times a specific atom occurs in a specific volume of the unit cell. The…

   Python 1