/Force-field-development

Primary LanguagePython

Before you start running you would require the folllowing:

  • Install dakota
  • Install LAMMPS
  • Prepare DFT dataset
  • Prepare high-symmetry stacking file for lammps data run.
  • Please go thorugh the comp_dft_data.py Some minor things are still done manually.

What the code does?

It uses DAKOTA to fit the DFT dataset using the parameters.

Running part

dakota -i kc_moire.in -o kc_moire.out > kc_moire.stdout