def load_species_mnte_dummy_fe(vasp : Vasp, structure): # See vasp/functional.py: elementName, fileName, max or min oxidation state pseudoDir = '$PSEUDO_DIR' vasp.add_specie = "Te", pseudoDir + "/Te" vasp.add_specie = "Mn", pseudoDir + "/Mn_pv" vasp.add_specie = "Fe", pseudoDir + "/Mn_pv" return(vasp)
def load_species(vasp : Vasp, structure): # See vasp/functional.py: elementName, fileName, max or min oxidation state pseudoDir = '$PSEUDO_DIR' vasp.add_specie = "Zn", pseudoDir + "/Zn" vasp.add_specie = "O", pseudoDir + "/O" vasp.add_specie = "Al", pseudoDir + "/Al" vasp.add_specie = "Cd", pseudoDir + "/Cd" vasp.add_specie = "Te", pseudoDir + "/Te" vasp.add_specie = "Ga", pseudoDir + "/Ga" vasp.add_specie = "As", pseudoDir + "/As" vasp.add_specie = "In", pseudoDir + "/In" vasp.add_specie = "P", pseudoDir + "/P" vasp.add_specie = "Te", pseudoDir + "/Te" vasp.add_specie = "Bi", pseudoDir + "/Bi_d" vasp.add_specie = "Mn_+", pseudoDir + "/Mn_pv" vasp.add_specie = "Mn_-", pseudoDir + "/Mn_pv" return(vasp)
def no_U(vasp: Vasp, structure: Structure): pseudoDir = '$PSEUDO_DIR' vasp.add_specie = "Sc", pseudoDir + "/Sc_sv" vasp.add_specie = "Ti", pseudoDir + "/Ti_pv" vasp.add_specie = "V", pseudoDir + "/V_pv" vasp.add_specie = "Cr", pseudoDir + "/Cr_pv" vasp.add_specie = "Mn", pseudoDir + "/Mn_pv" vasp.add_specie = "Fe", pseudoDir + "/Fe_pv" vasp.add_specie = "Co", pseudoDir + "/Co_pv" vasp.add_specie = "Ni", pseudoDir + "/Ni_pv" vasp.add_specie = "Cu", pseudoDir + "/Cu_pv" vasp.add_specie = "Zn", pseudoDir + "/Zn" vasp.add_specie = "O", pseudoDir + "/O" vasp.add_specie = "Al", pseudoDir + "/Al" vasp.add_specie = "H", pseudoDir + "/H" vasp.add_specie = "Sr", pseudoDir + "/Sr_sv" vasp.add_specie = "Ba", pseudoDir + "/Ba_sv" vasp.add_specie = "La", pseudoDir + "/La" return (vasp)