def cell_relax(vasp: Vasp, structure=None): vasp.isif = 3 vasp.ibrion = 1 vasp.potim = 0.4 vasp.ediffg = -0.005 vasp.add_keyword('iopt', 0) return vasp
def set_isif_2(vasp: Vasp, structure=None): vasp.isif = 2 return vasp
def set_isif_7(vasp: Vasp, structure=None): vasp.ediffg = 1e-4 vasp.isif = 7 return vasp