/ase_tools

Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.

Primary LanguagePython

Tools dependent of the Atomic Simulation Environment (ASE).

The tools have been developed for VASP calculations. Some tools depend on Matplotlib.

``ASE tools'' include functions such as

(i) plotting a slice of a CHGCAR or LOCPOT file. This can be done in any directions thanks to interpolation using fourier transformations,

(ii) averaging a CHGCAR or LOCPOT file in one direction to make a 1D curve,

(iii) adding electron densities from CHGCAR files,

(iv) calculating electron density differences between different CHGCAR files.