def bulk(self):
size = (40, 40, 30)
atoms = \
Hexagonal.HexagonalClosedPacked(latticeconstant={'a': self.lattice_a,
'c': self.lattice_c},
size=size,
symbol='Mg',
pbc=(1, 1, 1))
self.write_lmp_config_data(atoms)
def set_hcp_convention(self, size=(1, 1, 1)):
atoms = Hexagonal.HexagonalClosedPacked(latticeconstant={
'a': self.pot['ahcp'],
'c': self.pot['chcp']
},
size=size,
symbol=self.pot["element"],
pbc=(1, 1, 1))
print(atoms.get_cell())
return atoms
def gn_hcp(self):
alat0 = self.pot['ahcp']
for i in range(-15, 15):
delta = 0.01
alat = alat0 + i * delta
if i >= 0:
mdir = "dir-p-{:03d}".format(i)
else:
mdir = "dir-n-{:03d}".format(abs(i))
atoms = Hexagonal.HexagonalClosedPacked(latticeconstant={
'a': alat,
'c': self.pot["chcp"]
},
size=(1, 1, 1),
symbol=self.pot["element"],
pbc=(1, 1, 1))
self.mymkdir(mdir)
ase.io.write(filename="POSCAR", images=atoms, format='vasp')
self.prepare_vasp_inputs(mdir)
def gn_hcp_mesh(self):
da = 0.02
dc = 0.02
shift = -da * 30
shift = -dc * 15
for i in range(60):
for j in range(30):
mdir = "dir-{:03d}-{:03d}".format(i, j)
aa = self.pot["ahcp"] + shift + da * i
cc = self.pot["chcp"] + shift + dc * j
atoms = Hexagonal.HexagonalClosedPacked(
latticeconstant={
'a': aa,
'c': cc
},
size=(1, 1, 1),
symbol=self.pot["element"],
pbc=(1, 1, 1))
self.mymkdir(mdir)
ase.io.write(filename="POSCAR", images=atoms, format='vasp')
self.prepare_vasp_inputs(mdir)
def gn_hcp(self):
aa, cc = self.pot['ahcp'], self.pot['chcp']
atoms = Hexagonal.HexagonalClosedPacked(
latticeconstant={'a': aa, 'c': cc},
size=(1, 1, 1), symbol=self.pot["element"], pbc=(1, 1, 1))
return atoms