def vasp_create_hcp_prism1(a, ca, ncell, bp=33):
print('==> create hcp prism plane: ')
print(a, ca, ncell, bp)
ncell2 = ncell.copy()
for i in np.arange(3):
ncell2[i] = ncell[np.mod(i + 2, 3)]
vasp_create_hcp_basal(a, ca, ncell2, bp=0)
atoms = vf.my_read_vasp('POSCAR')
atoms = vf.make_SFP_xy(atoms, i1=1)
atoms = vf.make_a3_ortho(atoms)
if bp == 33:
print('==> create prism1-W')
atoms.positions = atoms.positions + np.array([0, 0, 0.1]) * a
atoms.wrap()
elif bp == -33:
print('==> create prism1-N')
atoms.positions = atoms.positions + np.array([0, 0, -0.1]) * a
atoms.wrap()
atoms.pos_a0 = a
vf.my_write_vasp(atoms, filename='POSCAR', vasp5=True)
def vasp_create_hcp_pyr1(a, ca, ncell, bp=33):
print('==> create hcp basal pyr1: ')
print(a, ca, ncell, bp)
latt = np.array([
[1.0, 0, 0],
[0.5, np.sqrt(3) / 2, 0],
[-1.0, 0, ca],
]) * a
motif = np.array([
[0, 0, 0],
[1 / 6, 2 / 3, 1 / 2],
])
ncell2 = ncell.copy()
for i in np.arange(3):
ncell2[i] = ncell[np.mod(i + 2, 3)]
atoms = vf.create_supercell(latt, motif, ncell2)
atoms = vf.make_SFP_xy(atoms, i1=1)
atoms = vf.make_a3_ortho(atoms)
if bp == 33:
print('==> create pry1-W')
atoms.positions = atoms.positions + np.array([0, 0, 0.1]) * a
atoms.wrap()
elif bp == -33:
print('==> create pry1-N')
atoms.positions = atoms.positions + np.array([0, 0, -0.05]) * a
atoms.wrap()
atoms.pos_a0 = a
vf.my_write_vasp(atoms, filename='POSCAR', vasp5=True)
def vasp_create_bcc_123(a, ncell, bp=0):
print('==> create bcc 12-3 plane: ')
print(a, ncell, bp)
latt = np.array([
[1.0, 0, 0],
[1 / 2, 1 / 2, 1 / 2],
[5 / 2, -1 / 2, 1 / 2],
]) * a
motif = np.array([
[0, 0, 0],
])
ncell2 = ncell.copy()
for i in np.arange(3):
ncell2[i] = ncell[np.mod(i + 2, 3)]
atoms = vf.create_supercell(latt, motif, ncell2)
atoms = vf.make_SFP_xy(atoms, i1=1)
atoms = vf.make_a3_ortho(atoms)
if bp == 33:
atoms.positions = atoms.positions + np.array([0, 0, 0.1]) * a
atoms.wrap()
atoms.pos_a0 = a
vf.my_write_vasp(atoms, filename='POSCAR', vasp5=True)