def get_point_defect(self,
symprec=1e-3,
doped_out='all',
doped_in=['Vac'],
num=[1]):
cell = self.no_defect_cell
cg = ConfigurationGenerator(cell, symprec)
sites = _get_sites(list(cell.atoms),
doped_out=doped_out,
doped_in=doped_in)
if num == None:
confs = cg.cons_specific_cell(sites, e_num=None, symprec=symprec)
comment = ["-".join(doped_in) + "-all_concentration"]
else:
purity_atom_num = sum(
[1 if len(site) > 1 else 0 for site in sites])
confs = cg.cons_specific_cell(sites,
e_num=[purity_atom_num - sum(num)] +
num,
symprec=symprec)
comment = list(chain(*zip(doped_in, [str(i) for i in num])))
comment = '-'.join(doped_out) + '-' + '-'.join(comment) + '-defect'
folder = comment
if not os.path.isdir(folder):
os.makedirs(folder)
deg = []
idx = 0
for c, _deg in confs:
write_poscar(c, folder, idx)
deg.append(_deg)
idx += 1
np.savetxt(os.path.join(folder, "deg.txt"), deg, fmt='%d')
def get_purity_defect(self,
symprec=1e-3,
purity_out='all',
purity_in='Vacc',
num=1):
cg = ConfigurationGenerator(self.no_defect_cell, symprec)
sites = _get_sites(list(self.atoms),
purity_out=purity_out,
purity_in=purity_in)
if purity_out == 'all':
confs = cg.cons_specific_cell(sites,
e_num=(len(self.atoms) - num, num),
symprec=symprec)
else:
purity_atom_num = np.where(self.atoms == s2n(purity_out))[0].size
confs = cg.cons_specific_cell(sites,
e_num=(purity_atom_num - num, num),
symprec=symprec)
folder = purity_out + '-' + purity_in + '-defect'
if not os.path.exists('./' + folder):
os.mkdir('./' + folder)
else:
rmtree('./' + folder)
os.mkdir('./' + folder)
idx = 0
for c, _ in confs:
wirite_poscar(c, purity_out + '-' + purity_in, folder, idx)
idx += 1
def get_purity_defect(self,
symprec=1e-3,
isunique=True,
purity_atom='all',
style='Vacc'):
cg = ConfigurationGenerator(self.no_defect_cell, symprec)
sites = _get_sites(list(self.atoms),
l_sub=purity_atom,
purity_atom=style)
if purity_atom == 'all':
confs = cg.cons_specific_cell(sites,
e_num=(len(self.atoms) - 1, 1),
symprec=symprec)
else:
purity_atom_num = np.where(self.atoms == s2n(purity_atom))[0].size
confs = cg.cons_specific_cell(sites,
e_num=(purity_atom_num - 1, 1),
symprec=symprec)
folder = style + 'defect'
if not os.path.exists('./' + folder):
os.mkdir('./' + folder)
else:
rmtree('./' + folder)
os.mkdir('./' + folder)
idx = 0
for c, _ in confs:
wirite_poscar(c, purity_atom, folder, idx)
idx += 1
def get_point_defect(self,
symprec=1e-3,
doped_out='all',
doped_in=['Vac'],
num=[1]):
cg = ConfigurationGenerator(self.no_defect_cell, symprec)
sites = _get_sites(list(self.atoms),
doped_out=doped_out,
doped_in=doped_in)
if doped_out == 'all':
if len(np.unique(self.atoms)) > 1 and len(doped_in) > 1:
raise ValueError(
"Multiple species elements doped in and multiple elements doped out is ambiguous"
)
confs = cg.cons_specific_cell(sites,
e_num=[len(self.atoms) - sum(num)] +
num,
symprec=symprec)
else:
purity_atom_num = np.where(self.atoms == s2n(doped_out))[0].size
confs = cg.cons_specific_cell(sites,
e_num=[purity_atom_num - sum(num)] +
num,
symprec=symprec)
comment = list(chain(*zip(doped_in, [str(i) for i in num])))
folder = doped_out + '-' + '-'.join(comment) + '-defect'
if not os.path.exists('./' + folder):
os.mkdir('./' + folder)
else:
rmtree('./' + folder)
os.mkdir('./' + folder)
idx = 0
for c, _ in confs:
write_poscar(c, folder, idx)
idx += 1
def get_magnetic_config(self,
magnetic_atom,
magmon=1,
magmon_identity=False,
symprec=1e-3):
cell = self.no_defect_cell
cg = ConfigurationGenerator(cell, symprec)
doped_in = get_symbol(
np.setdiff1d(range(1, 56), np.unique(cell.atoms))[0])
sites = _get_sites(list(cell.atoms),
doped_out=magnetic_atom,
doped_in=[doped_in])
n = len(cell.atoms)
magmom = []
magnetic_atom_idx = np.where(
cell.atoms == s2n(magnetic_atom[0]))[0].astype("int")
atoms_type = get_identity_atoms(cell, symprec)
unique_atoms_type = np.unique(atoms_type)
for num in range(len(magnetic_atom_idx) // 2 + 1):
confs = cg.cons_specific_cell(
sites,
e_num=[len(magnetic_atom_idx) - num, num],
symprec=symprec)
for c, _def in confs:
tmp_magmom = np.zeros((n, ))
tmp_magmom[magnetic_atom_idx] = magmon
mag_idx = [np.where(np.linalg.norm(cell.positions-c.positions[_idx],axis=1)<0.01)[0][0] \
for _idx in np.where(c.atoms==s2n(doped_in[0]))[0]]
tmp_magmom[mag_idx] = -magmon
if magmon_identity:
flag = True
for i in unique_atoms_type:
if len(
np.unique(tmp_magmom[np.where(
atoms_type == i)[0]])) != 1:
flag = False
break
if flag:
magmom.append(tmp_magmom.tolist())
else:
magmom.append(tmp_magmom.tolist())
# remove the equivalent AFM -1 1/1 -1
final_magmom = set()
final_magmom.add(tuple(magmom[0]))
for idx in range(1, len(magmom)):
mag = np.array(magmom[idx]).astype("int")
if tuple(mag) in final_magmom:
continue
idx_up = np.where(mag == magmon)[0].astype("int")
idx_down = np.where(mag == -magmon)[0].astype("int")
mag[idx_up] = -magmon
mag[idx_down] = magmon
if tuple(mag) in final_magmom:
continue
final_magmom.add(tuple(mag))
final_magmom = np.array([list(i) for i in final_magmom])
np.savetxt("INCAR-magmon", final_magmom, fmt='%2d')
def test_cons_specific_volume_c(self):
wanted = [7]
got = []
cg = CG(self.fcc_pcell)
for v in [4]:
con = cg.cons_specific_volume([(1, 5), (2,)], v, e_num=(3, 1))
got.append(len([i for i in con]))
self.assertEqual(got, wanted)
def test_cons_specific_volume(self):
wanted = [2, 6, 12, 41]
got = []
cg = CG(self.fcc_pcell)
for v in [1, 2, 3, 4]:
con = cg.cons_specific_volume([(1, 5), (2,)], v)
got.append(len([i for i in con]))
self.assertEqual(got, wanted)
def test_cons_max_volume(self):
# 最大体积下可能产生的所有结构的总和，不包含超胞。
wanted = [2, 4, 10, 29]
got = []
cg = CG(self.fcc_pcell)
for v in [1, 2, 3, 4]:
con = cg.cons_max_volume([(1, 5), (2,)], v)
got.append(len([i for i in con]))
self.assertEqual(got, wanted)
def test_cons_specific_cell(self):
fcc_latt = [5, 0, 0,
0, 5, 0,
0, 0, 5]
fcc_pos = [(0, 0, 0),
(0, 0.5, 0.5),
(0.5, 0, 0.5),
(0.5, 0.5, 0)]
fcc_atoms = [0, 0, 0, 0]
con_cell = Cell(fcc_latt, fcc_pos, fcc_atoms)
cg = CG(con_cell)
con = cg.cons_specific_cell([(2, 3), (2, 3), (2, 3), (2, 3)])
# number of all configurations
wanted = 5
got = len([i for i in con])
self.assertEqual(got, wanted)
def test_cons_specific_cell_and_c(self):
# FCC conventional cell
fcc_latt = [5, 0, 0,
0, 5, 0,
0, 0, 5]
fcc_pos = [(0, 0, 0),
(0, 0.5, 0.5),
(0.5, 0, 0.5),
(0.5, 0.5, 0)]
fcc_atoms = [0, 0, 0, 0]
con_cell = Cell(fcc_latt, fcc_pos, fcc_atoms)
cg = CG(con_cell)
con = cg.cons_specific_cell(
[(2, 3, 4), (2, 3, 4), (2, 3, 4), (2, 3, 4)], e_num=(2, 1, 1))
# number of all configurations
wanted = 1
got = len([i for i in con])
self.assertEqual(got, wanted)
# Zinc-blende conventional cell
fcc_latt = [5, 0, 0,
0, 5, 0,
0, 0, 5]
fcc_pos = [(0, 0, 0),
(0, 0.5, 0.5),
(0.5, 0, 0.5),
(0.5, 0.5, 0),
(0.25, 0.25, 0.25),
(0.75, 0.75, 0.25),
(0.75, 0.25, 0.75),
(0.25, 0.75, 0.75)]
fcc_atoms = [0, 0, 0, 0, 1, 1, 1, 1]
con_cell = Cell(fcc_latt, fcc_pos, fcc_atoms)
cg = CG(con_cell)
con = cg.cons_specific_cell(
[(2, 3, 4), (2, 3, 4), (2, 3, 4), (2, 3, 4), (1, ), (1, ), (1, ), (1,)], e_num=(2, 1, 1))
# number of all configurations
wanted = 1
got = len([i for i in con])
self.assertEqual(got, wanted)
def conf(cell_filename, comment, pmode, cmode, dimension, volume, element,
substitutes, number, symprec, comprec, verbose):
"""
<parent_cell_file> is the parent cell to generating configurations by sites disorder.\n
The non-primitive cell can only used as argument when '--pmode=sc'.\n
Command line tool only provide configurations generator for elements disorder, for more flexible usage such as specific site disorder, please see document http:// , or use python library directly.
"""
cell = read_vasp(cell_filename)
cg = ConfigurationGenerator(cell, symprec)
if pmode == 'varv' and cmode == 'vc':
click.secho("Expanding and generating configurations: ")
click.secho("(may take much time)",
blink=True,
bold=True,
bg='magenta',
fg='white')
spinner = Spinner()
spinner.start()
(min_v, max_v) = volume
if min_v == -1:
min_v = 1
sites = _get_sites(list(cell.atoms), element, substitutes)
confs = cg.cons_max_volume(sites,
max_v,
min_volume=min_v,
dimension=dimension,
symprec=symprec)
for idx, c in enumerate(confs):
c = c.get_primitive_cell()
filename = '{:s}_id{:d}'.format(comment, idx)
write_vasp(c, filename)
spinner.stop()
click.secho("DONE", bold=True, bg='green', fg='white')
elif pmode == 'svc' and cmode == 'vc':
click.secho("Expanding and generating configurations: ")
click.secho("(may take much time)",
blink=True,
bold=True,
bg='magenta',
fg='white')
spinner = Spinner()
spinner.start()
(min_v, max_v) = volume
sites = _get_sites(list(cell.atoms), element, substitutes)
confs = cg.cons_specific_volume(sites,
volume=max_v,
e_num=None,
dimension=dimension,
symprec=symprec)
f_deg = open('deg.txt', 'a')
for idx, (c, d) in enumerate(confs):
filename = '{:s}_id{:d}'.format(comment, idx)
write_vasp(c, filename)
deg_line = filename + '{:10d}'.format(d) + '\n'
f_deg.write(deg_line)
f_deg.close()
spinner.stop()
click.secho("DONE", bold=True, bg='green', fg='white')
elif pmode == 'svc' and cmode == 'cc':
click.secho("Expanding and generating configurations: ")
click.secho("(may take much time)",
blink=True,
bold=True,
bg='magenta',
fg='white')
spinner = Spinner()
spinner.start()
(min_v, max_v) = volume
l_atoms = cell.atoms.tolist()
sites = _get_sites(l_atoms, element, substitutes)
# number to enum
ele_n = s2n(element)
e_total = l_atoms.count(ele_n) * max_v
e_n = e_total - sum(number) # 第一个元素的数量
e_num = [e_n] + list(number) # 各个元素的数量
confs = cg.cons_specific_volume(sites,
volume=max_v,
e_num=e_num,
dimension=dimension,
symprec=symprec)
f_deg = open('deg.txt', 'a')
for idx, (c, d) in enumerate(confs):
filename = '{:s}_id{:d}'.format(comment, idx)
write_vasp(c, filename)
deg_line = filename + '{:10d}'.format(d) + '\n'
f_deg.write(deg_line)
f_deg.close()
spinner.stop()
click.secho("DONE", bold=True, bg='green', fg='white')
elif pmode == 'sc' and cmode == 'vc':
click.secho("Generating configurations: ")
click.secho("(may take much time)",
blink=True,
bold=True,
bg='magenta',
fg='white')
spinner = Spinner()
spinner.start()
l_atoms = cell.atoms.tolist()
sites = _get_sites(l_atoms, element, substitutes)
confs = cg.cons_specific_cell(sites, None, symprec=symprec)
f_deg = open('deg.txt', 'a')
for idx, (c, d) in enumerate(confs):
filename = '{:s}_id{:d}'.format(comment, idx)
write_vasp(c, filename)
# import pdb; pdb.set_trace()
deg_line = filename + '{:10d}'.format(d) + '\n'
f_deg.write(deg_line)
f_deg.close()
spinner.stop()
click.secho("DONE", bold=True, bg='green', fg='white')
elif pmode == 'sc' and cmode == 'cc':
click.secho("Generating configurations: ")
click.secho("(may take much time)",
blink=True,
bold=True,
bg='magenta',
fg='white')
spinner = Spinner()
spinner.start()
l_atoms = cell.atoms.tolist()
sites = _get_sites(l_atoms, element, substitutes)
# number to enum
ele_n = s2n(element)
e_total = l_atoms.count(ele_n)
e_n = e_total - sum(number) # 第一个元素的数量
e_num = [e_n] + list(number) # 各个元素的数量
confs = cg.cons_specific_cell(sites, e_num, symprec=symprec)
f_deg = open('deg.txt', 'a')
# TODO f.close()
for idx, (c, d) in enumerate(confs):
filename = '{:s}_id{:d}'.format(comment, idx)
write_vasp(c, filename)
deg_line = filename + '{:10d}'.format(d) + '\n'
f_deg.write(deg_line)
f_deg.close()
spinner.stop()
click.secho("DONE", bold=True, bg='green', fg='white')
else:
click.secho("ERROR: --pmode={:s} --cmode={:s} not supported.".format(
pmode, cmode),
bold=True,
bg='red',
fg='white')
