def create_slab(self, vacuum=12, thickness=10):
"""
set the vacuum spacing, slab thickness and call sd_flags
for top 2 layers
returns the poscar corresponding to the modified structure
"""
strt_structure = self.input_structure.copy()
if self.from_ase:
slab_struct = get_ase_slab(strt_structure,
hkl=self.system['hkl'],
min_thick=thickness,
min_vac=vacuum)
else:
slab_struct = SlabGenerator(initial_structure=strt_structure,
miller_index=self.system['hkl'],
min_slab_size=thickness,
min_vacuum_size=vacuum,
lll_reduce=False,
center_slab=True,
primitive=False).get_slab()
slab_struct.sort()
sd = self.set_sd_flags(slab_struct)
comment = 'VAC' + str(vacuum) + 'THICK' + str(thickness)
return Poscar(slab_struct, comment=comment, selective_dynamics=sd)
def create_slab(self, vacuum=12, thickness=10):
"""
set the vacuum spacing, slab thickness and call sd_flags
for top 2 layers
returns the poscar corresponding to the modified structure
"""
strt_structure = self.input_structure.copy()
if self.from_ase:
slab_struct = get_ase_slab(strt_structure, hkl=self.system['hkl'],
min_thick=thickness, min_vac=vacuum)
else:
slab_struct= SlabGenerator(initial_structure= strt_structure,
miller_index= self.system['hkl'],
min_slab_size= thickness,
min_vacuum_size=vacuum,
lll_reduce=False, center_slab=True,
primitive=False).get_slab()
slab_struct.sort()
sd = self.set_sd_flags(slab_struct)
comment = 'VAC'+str(vacuum)+'THICK'+str(thickness)
return Poscar(slab_struct, comment=comment,
selective_dynamics=sd)
