diff --git a/src/grogupy/grogu.py b/src/grogupy/grogu.py index cc457c8..5b6a003 100644 --- a/src/grogupy/grogu.py +++ b/src/grogupy/grogu.py @@ -544,21 +544,19 @@ if __name__ == "__main__": dict(ai=1, aj=2, Ruc=np.array([-3, 0, 0])), ] simulation_parameters = dict() - simulation_parameters["infile"] = ( - "/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf" - ) - simulation_parameters["outfile"] = "./Fe3GeTe2_notebook" + simulation_parameters["infile"] = "" + simulation_parameters["outfile"] = "./" simulation_parameters["scf_xcf_orientation"] = np.array([0, 0, 1]) simulation_parameters["ref_xcf_orientations"] = [ dict(o=np.array([1, 0, 0]), vw=[np.array([0, 1, 0]), np.array([0, 0, 1])]), dict(o=np.array([0, 1, 0]), vw=[np.array([1, 0, 0]), np.array([0, 0, 1])]), dict(o=np.array([0, 0, 1]), vw=[np.array([1, 0, 0]), np.array([0, 1, 0])]), ] - simulation_parameters["kset"] = 10 - simulation_parameters["kdirs"] = "xy" + simulation_parameters["kset"] = 0 + simulation_parameters["kdirs"] = "" simulation_parameters["ebot"] = None - simulation_parameters["eset"] = 600 - simulation_parameters["esetp"] = 10000 + simulation_parameters["eset"] = 0 + simulation_parameters["esetp"] = 0 simulation_parameters["parallel_solver_for_Gk"] = False simulation_parameters["padawan_mode"] = True ####################################################################################################