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)