A collection of general Fortran modules in the categories Computational, Date and Time, Input / Output, Math / Numerics, Screening, Sensitivity Analysis and Optimising / Fitting, and Miscellaneous.
Tight-binding parameter fitting package (TBFIT) for Slater-Koster method
This code adjusts interatomic potentials from a reference database of atomic structures and their corresponding DFT energies. For the calculation of energies from atomic positions, it uses the GULP or LAMMPS program via an interface. The adjustment of the potentials is done by means of a genetic algorithm. The code has been tested for the calcul…
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