TB2Jflows 0.2.2

TB2Jflows: Workflows for automatically calculation of exchange parameters using TB2J

TB2Jflows

Workflows for automatically calculation of exchange parameters from DFT

Installation

First download the package from the github page. Run the following command in the TB2Jflows directory

pip install . --user

will install TB2Jflows and the dependencies.

You need the following things to

• Siesta built with psml and netcdf.
• Pseudopotentials from PseudoDojo Dataset.
• Configure the command to run siesta and the path to the pseudopotentials, e.g.

export ASE_IESTA_COMMAND="mpirun siesta < PREFIX.fdf > PREFIX.out 2> PREFIX.err"
export DOJO_PATH='$HOME/.local/pp/dojo'

Usage

Below is an example of calculating the exchange parameters of SrMnO3:

from ase.io import read
from TB2Jflows import SiestaFlow


def calculate_siesta_TB2J_SrMnO3():
    atoms = read('SrMnO3.STRUCT_OUT')
    atoms.set_initial_magnetic_moments([0, 3, 0, 0, 0])
    flow = SiestaFlow(atoms,
                      spin='spin-orbit',
                      restart=True,
                      root_path='SrMnO3')
    flow.write_metadata()
    atoms = flow.relax(atoms)
    flow.scf_calculation_with_rotations(atoms)
    flow.run_TB2J(magnetic_elements='Mn',
                  nz=50,
                  kmesh=[7, 7, 7],
                  Rcut=18,
                  np=10,
                  use_cache=True)
    flow.run_TB2J_merge()


if __name__ == '__main__':
    calculate_siesta_TB2J_SrMnO3()
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