Esempio n. 1
0
    def __init__(self,
                 probe_symbol,
                 surface_symbol,
                 ):
        self.__probe_symbol = probe_symbol
        surface = BodyCenteredCubic111(surface_symbol)

        l = vectorLength(surface.cell()[1])/3
        x, y = self.probePlacement(l)
        positions = [(x,y,2.210),
                     (x, y + l, 0.92),
                     (x + l*np.cos(np.pi/6), y-l*np.sin(np.pi/6), 0.92),
                     (x - l*np.cos(np.pi/6),y-l*np.sin(np.pi/6), 0.92),
                     ]
        added_atoms = Atoms(probe_symbol*len(positions), positions)

        SurfacePointDefect.__init__(
                self,
                surface=surface,
                added_atoms=added_atoms,
                )