def get_sym(cell, symprec=1e-5, print_atom=False, print_analysis=True):
'''Giving a cell, return symmetry analysis'''
# spglib only work with tuple
cell = tuple(cell)
#Space group info
spg_label, spg_number = spglib.get_spacegroup(cell, symprec).split(' ')
spg_number = spg_number.split("(")[1].split(")")[0]
Schoenflies_label = spglib.get_spacegroup(cell, symprec,
symbol_type=1).split(' ')[0]
sym = spglib.get_symmetry(cell, symprec)
rotations = sym['rotations']
translations = sym['translations']
equi_atoms = sym['equivalent_atoms']
is_std = is_prim = False
std_cell = spglib.refine_cell(cell, symprec)
prim_cell = spglib.find_primitive(cell, symprec)
if compare_cells(cell, std_cell): is_std = True
if compare_cells(cell, prim_cell): is_prim = True
atoms = utils.convert_atomtype(cell[2])
if print_analysis == True:
#Cell info
std_cell = spglib.refine_cell(cell, symprec)
prim_cell = spglib.find_primitive(cell, symprec)
#Print
misc.print_msg("Spacegroup number : %s" % (spg_number))
misc.print_msg("Short International symbol : %s" % (spg_label))
misc.print_msg("Schoenflies symbol : %s" %
(Schoenflies_label))
if print_atom == True:
misc.print_msg("Atoms list (No. - Sym - Symbol):")
for i, atom in enumerate(atoms):
misc.print_msg("%3d %3d %s" %
(i + 1, equi_atoms[i] + 1, atom))
misc.print_msg("Irreducible atoms:")
for i, index in enumerate(np.unique(equi_atoms)):
coord = cell[1][index]
misc.print_msg(
"%3d %3s %7f5 %7f5 %7f5" %
(i + 1, atoms[index], coord[0], coord[1], coord[2]))
misc.print_msg("Number of irreducible atoms : %d" %
(np.unique(equi_atoms).shape[0]))
misc.print_msg("Standard cell : %r" % (is_std))
misc.print_msg("Primitive cell : %r" % (is_prim))
else:
# Return an standard cell object with irreducible atoms
irred_idx = np.unique(equi_atoms)
lattice = cell[0]
irred_coord = cell[1][irred_idx, :]
irred_label = np.array(cell[2])[irred_idx]
irred_cell = (lattice, irred_coord, irred_label)
return irred_cell, int(spg_number), spg_label, rotations, translations
def check_symmetry(phonon, optional_structure_info):
# Assumed that primitive cell is the cell that user is interested in.
print(_get_symmetry_yaml(phonon.primitive,
phonon.primitive_symmetry,
phonon.version))
if phonon.unitcell.magnetic_moments is None:
base_fname = get_default_cell_filename(phonon.calculator)
symprec = phonon.primitive_symmetry.get_symmetry_tolerance()
(bravais_lattice,
bravais_pos,
bravais_numbers) = spglib.refine_cell(phonon.primitive, symprec)
bravais = PhonopyAtoms(numbers=bravais_numbers,
scaled_positions=bravais_pos,
cell=bravais_lattice)
filename = 'B' + base_fname
print("# Symmetrized conventional unit cell is written into %s."
% filename)
trans_mat = guess_primitive_matrix(bravais, symprec=symprec)
primitive = get_primitive(bravais, trans_mat, symprec=symprec)
write_crystal_structure(
filename,
bravais,
interface_mode=phonon.calculator,
optional_structure_info=optional_structure_info)
filename = 'P' + base_fname
print("# Symmetrized primitive is written into %s." % filename)
write_crystal_structure(
filename,
primitive,
interface_mode=phonon.calculator,
optional_structure_info=optional_structure_info)
def refine(ase_obj, accuracy=1E-03):
"""
Refine ASE structure using spglib
Args:
ase_obj: (object) ASE structure
accuracy: (float) spglib tolerance, normally within [1E-02, 1E-04]
Returns:
Refined ASE structure (object) *or* None
None *or* error (str)
"""
try:
symmetry = spglib.get_spacegroup(ase_obj, symprec=accuracy)
lattice, positions, numbers = spglib.refine_cell(ase_obj,
symprec=accuracy)
except:
return None, 'Error while structure refinement'
try:
spacegroup = int(symmetry.split()[1].replace("(", "").replace(")", ""))
except (ValueError, IndexError):
return None, 'Symmetry error (coinciding atoms?) in structure'
try:
return crystal(Atoms(numbers=numbers,
cell=lattice,
scaled_positions=positions,
pbc=True),
spacegroup=spacegroup,
primitive_cell=True,
onduplicates='replace'), None
except:
return None, 'Unrecognized sites or invalid site symmetry in structure'
def refine_cell(self, symprec=1e-5):
"""
Refine a pychemia Structure using the tolerances and return a new structure in a Bravais lattice
:param symprec: (float) Tolerance of distance between atomic positions and between lengths of lattice vectors
to be tolerated in the symmetry finding.
:return: A new pychemia Structure in a Bravais lattice
:rtype : (pychemia.Structure)
Example:
>>> import pychemia
>>> a = 4.05
>>> b = a/2
>>> fcc = pychemia.Structure(symbols=['Au'],
... cell=[[0, b+1E-5, b-1E-5], [b+1E-5, 0, b-1E-5], [b+1E-5, b-1E-5, 0]], periodicity=True)
>>> symm = pychemia.crystal.CrystalSymmetry(fcc)
>>> symm.number()
2
>>> symm.symbol() == u'P-1'
True
>>> fcc2 = symm.refine_cell(symprec=1E-3)
>>> symm2 = pychemia.crystal.CrystalSymmetry(fcc2)
>>> symm2.number()
225
>>> symm2.symbol() == u'Fm-3m'
True
"""
new_spglib_cell = spg.refine_cell(self.spglib_cell, symprec=symprec)
return self.get_new_structure(new_spglib_cell)
def refine_cell(self, symprec=1e-5):
"""
Refine a pychemia Structure using the tolerances and return a new structure in a Bravais lattice
:param symprec: (float) Tolerance of distance between atomic positions and between lengths of lattice vectors
to be tolerated in the symmetry finding.
:return: A new pychemia Structure in a Bravais lattice
:rtype : (pychemia.Structure)
Example:
>>> import pychemia
>>> a = 4.05
>>> b = a/2
>>> fcc = pychemia.Structure(symbols=['Au'],
... cell=[[0, b+1E-5, b-1E-5], [b+1E-5, 0, b-1E-5], [b+1E-5, b-1E-5, 0]], periodicity=True)
>>> symm = pychemia.crystal.CrystalSymmetry(fcc)
>>> symm.number()
2
>>> symm.symbol() == u'P-1'
True
>>> fcc2 = symm.refine_cell(symprec=1E-3)
>>> symm2 = pychemia.crystal.CrystalSymmetry(fcc2)
>>> symm2.number()
225
>>> symm2.symbol() == u'Fm-3m'
True
"""
new_spglib_cell = spg.refine_cell(self.spglib_cell, symprec=symprec)
return self.get_new_structure(new_spglib_cell)
def cell_to_std(cell, symprec=1e-5):
std_cell = spglib.refine_cell(cell, symprec)
if compare_cells(cell, std_cell):
print('Unit cell is already a standard cell. Nothing changes')
return cell
else:
print('Unit cell was transformed to a standard cell')
return std_cell
def get_sym(cell, symprec=1e-5, print_atom=False, export_operator=False):
#Space group info
intl_label, number = spglib.get_spacegroup(cell, symprec).split(' ')
number = number.split("(")[1].split(")")[0]
Schoenflies_label = spglib.get_spacegroup(cell, symprec,
symbol_type=1).split(' ')[0]
sym = spglib.get_symmetry(cell, symprec)
rotations = sym['rotations']
translations = sym['translations']
equi_atoms = sym['equivalent_atoms']
is_std = is_prim = False
std_cell = spglib.refine_cell(cell, symprec)
prim_cell = spglib.find_primitive(cell, symprec)
if compare_cells(cell, std_cell): is_std = True
if compare_cells(cell, prim_cell): is_prim = True
atoms = utils.convert_atomtype(cell[2])
if export_operator == False:
#Cell info
std_cell = spglib.refine_cell(cell, symprec)
prim_cell = spglib.find_primitive(cell, symprec)
#Print
misc.print_msg("Spacegroup number : %s" % (number))
misc.print_msg("Short International symbol : %s" % (intl_label))
misc.print_msg("Schoenflies symbol : %s" %
(Schoenflies_label))
if print_atom == True:
misc.print_msg("Atoms list (No. - Sym - Symbol):")
for i, atom in enumerate(atoms):
misc.print_msg("%3d %3d %s" %
(i + 1, equi_atoms[i] + 1, atom))
misc.print_msg("Irreducible atoms:")
for i, index in enumerate(np.unique(equi_atoms)):
misc.print_msg("%3d %3s %7f5 %7f5 %7f5" %
(i + 1, atoms[index], cell[1][index][0],
cell[1][index][1], cell[1][index][2]))
misc.print_msg("Number of irreducible atoms : %d" %
(np.unique(equi_atoms).shape[0]))
misc.print_msg("Standard cell : %r" % (is_std))
misc.print_msg("Primitive cell : %r" % (is_prim))
return is_std, is_prim
else:
return (number, intl_label), equi_atoms, rotations, translations
def find_conventional_cell(self, symprec = 1e-5):
"""
Find the conventional cell of the structure.
Returns:
Conventional cell as a Structure object.
"""
t = spglib.refine_cell(self.as_tuple(), symprec = symprec)
return Structure(*t)
def refine_cell(self, tilde_obj):
'''
NB only used for perovskite_tilting app
'''
try: lattice, positions, numbers = spg.refine_cell(tilde_obj['structures'][-1], symprec=self.accuracy, angle_tolerance=self.angle_tolerance)
except Exception as ex:
self.error = 'Symmetry finder error: %s' % ex
else:
self.refinedcell = Atoms(numbers=numbers, cell=lattice, scaled_positions=positions, pbc=tilde_obj['structures'][-1].get_pbc())
self.refinedcell.periodicity = sum(self.refinedcell.get_pbc())
self.refinedcell.dims = abs(det(tilde_obj['structures'][-1].cell))
def cell_to_std(cell, symprec=1e-5):
'''Convert a cell to a standard cell'''
# spglib only work with tuple
cell = tuple(cell)
std_cell = spglib.refine_cell(cell, symprec)
if compare_cells(cell, std_cell):
print('Unit cell is already a standard cell. Nothing changes')
return cell
else:
print('Unit cell was transformed to a standard cell')
return std_cell
def get_crystallographic_cell(cell, tolerance=1e-5):
numbers = cell.numbers
(std_lattice,
std_positions,
std_numbers) = spglib.refine_cell(
(cell.lattice.T, cell.get_points().T, numbers),
symprec=tolerance)
masses = cell.get_masses()
std_masses = _transfer_masses_by_numbers(std_numbers, numbers, masses)
return Cell(lattice=std_lattice.T,
points=std_positions.T,
numbers=std_numbers,
masses=std_masses)
def refine_cell(self,
symprec: float = 1e-5,
angle_tolerance: float = -1) -> Union[Stru, None]:
"""Standardized crystal structure following space group type
:params symprec: distance tolerance in Cartesian coordinates to find crystal symmetry. Default: 1e-5
:params angle_tolerance: tolerance of angle between basis vectors in degrees to be tolerated in the symmetry finding. Default: -1
:return lattice, atomic scaled positions, and atomic numbersthat are symmetrized following space group type
"""
import spglib
newcell = spglib.refine_cell(self.spgcell, symprec, angle_tolerance)
return self.modified_stru(newcell)
def writeCIF(cell, prec, basename):
# Find spacegroup name and number
sg = spglib.get_spacegroup(cell, symprec=prec)
sg, sgid = sg.split(' (')
sgid = sgid.replace(')', '')
# Find detailed info about the refined cell
lattice, scaled_positions, numbers = spglib.refine_cell(cell, prec)
if len(numbers) != len(cell):
# create new cell
ncell = (lattice, scaled_positions, numbers)
else:
ncell = copy.deepcopy(cell)
sym = spglib.get_symmetry(ncell, prec)
uniques = np.unique(sym['equivalent_atoms'])
a, b, c, alpha, beta, gamma = cellParameters(lattice)
f = open((basename + '_' + sgid + '.cif').replace('/', '|'), 'w')
f.write(f'# Symmetrized structure with precision = {prec}\n')
f.write(f'data_{basename}{sg}\n'.replace(' ', '_'))
f.write('_cell_length_a %.7g\n' % a)
f.write('_cell_length_b %.7g\n' % b)
f.write('_cell_length_c %.7g\n' % c)
f.write('_cell_angle_alpha %.7g\n' % alpha)
f.write('_cell_angle_beta %.7g\n' % beta)
f.write('_cell_angle_gamma %.7g\n' % gamma)
f.write("_symmetry_space_group_name_H-M '" + sg + "'\n")
f.write('_symmetry_Int_Tables_number ' + str(sgid) + '\n')
# Write out atomic positions
f.write('''
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
''')
for pos, at in zip(scaled_positions[uniques], numbers[uniques]):
sym = element_symbols[at]
f.write('%s %s 1.0 %.7f %.7f %.7f\n' %
(sym, sym, pos[0], pos[1], pos[2]))
f.close()
def writeCIF(cell, prec, basename):
# Find spacegroup name and number
sg = spglib.get_spacegroup(cell, symprec=prec)
sg, sgid = sg.split(' (')
sgid = sgid.replace(')', '')
# Find detailed info about the refined cell
lattice, scaled_positions, numbers = spglib.refine_cell(cell, prec)
if len(numbers) != len(cell):
# create new cell
ncell = (lattice, scaled_positions, numbers)
else:
ncell = copy.deepcopy(cell)
sym = spglib.get_symmetry(ncell, prec)
uniques = np.unique(sym['equivalent_atoms'])
a, b, c, alpha, beta, gamma = cellParameters(lattice)
f = open((basename + '_' + sgid + '.cif').replace('/', '|'), 'w')
f.write(f'# Symmetrized structure with precision = {prec}\n')
f.write(f'data_{basename}{sg}\n'.replace(' ', '_'))
f.write('_cell_length_a %.7g\n' % a)
f.write('_cell_length_b %.7g\n' % b)
f.write('_cell_length_c %.7g\n' % c)
f.write('_cell_angle_alpha %.7g\n' % alpha)
f.write('_cell_angle_beta %.7g\n' % beta)
f.write('_cell_angle_gamma %.7g\n' % gamma)
f.write("_symmetry_space_group_name_H-M '" + sg + "'\n")
f.write('_symmetry_Int_Tables_number ' + str(sgid) + '\n')
# Write out atomic positions
f.write('''
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
''')
for pos, at in zip(scaled_positions[uniques], numbers[uniques]):
sym = element_symbols[at]
f.write('%s %s 1.0 %.7f %.7f %.7f\n' % (sym, sym, pos[0], pos[1], pos[2]))
f.close()
def writeCIF (cell, prec, basename):
# Find spacegroup name and number
sg = spglib.get_spacegroup(cell, symprec=prec)
sg, sgid = sg.split(" (")
sgid = sgid.replace(")", "")
# Find detailed info about the refined cell
lattice, scaled_positions, numbers = spglib.refine_cell (cell, prec)
if len(numbers)!=len(cell):
#create new cell
ncell = (lattice, scaled_positions, numbers)
else:
ncell = copy.deepcopy(cell)
sym = spglib.get_symmetry(ncell, prec)
uniques = np.unique(sym['equivalent_atoms'])
a, b, c, alpha, beta, gamma = cellParameters (lattice)
f = open((basename + "_" + sgid + ".cif").replace("/","|"), "w")
f.write ("# Symmetrized structure with precision = %g\n" % prec)
f.write (("data_" + basename + sg + "\n").replace(" ", "_"))
f.write ("_cell_length_a %.7g\n" % a)
f.write ("_cell_length_b %.7g\n" % b)
f.write ("_cell_length_c %.7g\n" % c)
f.write ("_cell_angle_alpha %.7g\n" % alpha)
f.write ("_cell_angle_beta %.7g\n" % beta)
f.write ("_cell_angle_gamma %.7g\n" % gamma)
f.write ("_symmetry_space_group_name_H-M '" + sg + "'\n")
f.write ("_symmetry_Int_Tables_number " + str(sgid) + "\n")
# Write out atomic positions
f.write ("""
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
""")
for pos, at in zip(scaled_positions[uniques], numbers[uniques]):
sym = element_symbols[at]
f.write ("%s %s 1.0 %.7f %.7f %.7f\n" % (sym, sym, pos[0], pos[1], pos[2]))
f.close()
def get_refined_structure(self):
"""
Get the refined structure based on detected symmetry. The refined
structure is a *conventional* cell setting with atoms moved to the
expected symmetry positions.
Returns:
Refined structure.
"""
# Atomic positions have to be specified by scaled positions for spglib.
lattice, scaled_positions, numbers \
= spglib.refine_cell(self._cell, self._symprec, self._angle_tol)
species = [self._unique_species[i - 1] for i in numbers]
s = Structure(lattice, species, scaled_positions)
return s.get_sorted_structure()
def get_refined_structure(self):
"""
Get the refined structure based on detected symmetry. The refined
structure is a *conventional* cell setting with atoms moved to the
expected symmetry positions.
Returns:
Refined structure.
"""
# Atomic positions have to be specified by scaled positions for spglib.
lattice, scaled_positions, numbers \
= spglib.refine_cell(self._cell, self._symprec, self._angle_tol)
species = [self._unique_species[i - 1] for i in numbers]
s = Structure(lattice, species, scaled_positions)
return s.get_sorted_structure()
def refine_cell(self, tilde_obj):
'''
NB only used for perovskite_tilting app
'''
try:
lattice, positions, numbers = spg.refine_cell(
tilde_obj['structures'][-1],
symprec=self.accuracy,
angle_tolerance=self.angle_tolerance)
except Exception as ex:
self.error = 'Symmetry finder error: %s' % ex
else:
self.refinedcell = Atoms(numbers=numbers,
cell=lattice,
scaled_positions=positions,
pbc=tilde_obj['structures'][-1].get_pbc())
self.refinedcell.periodicity = sum(self.refinedcell.get_pbc())
self.refinedcell.dims = abs(det(tilde_obj['structures'][-1].cell))
def main():
parser = argparse.ArgumentParser()
parser.add_argument('-f',
'--file',
default='POSCAR',
type=str,
help='path to input file')
parser.add_argument('-t',
'--tol',
default=1e-3,
type=float,
help='symmetry tolerance (default 1e-3)')
parser.add_argument('-o',
'--output',
default='poscar',
help='output file format')
args = parser.parse_args()
struct = Structure.from_file(args.file)
sym = SpacegroupAnalyzer(struct, symprec=args.tol)
data = sym.get_symmetry_dataset()
print("Initial structure has {} atoms".format(struct.num_sites))
print("\tSpace group number: {}".format(data['number']))
print("\tInternational symbol: {}".format(data['international']))
print("\tLattice type: {}".format(sym.get_lattice_type()))
# seekpath conventional cell definition different from spglib
std = spglib.refine_cell(sym._cell, symprec=args.tol)
seek_data = seekpath.get_path(std)
# now remake the structure
lattice = seek_data['conv_lattice']
scaled_positions = seek_data['conv_positions']
numbers = seek_data['conv_types']
species = [sym._unique_species[i - 1] for i in numbers]
conv = Structure(lattice, species, scaled_positions)
conv.get_sorted_structure().to(filename="{}_conv".format(args.file),
fmt=args.output)
print("Final structure has {} atoms".format(conv.num_sites))
def refine(self, symprec=1e-5, angle_tolerance=-1.0, isPersist=False):
"""
redefine structure which may change the cell's shape.
Arguments:
symprec (default=1e-5, symmetry tolerance): distance tolerance in Cartesian coordinates to find crystal symmetry.
angle_tolerance (default=-1.0): An experimental argument that controls angle tolerance between basis vectors.
Normally it is not recommended to use this argument.
isPersist (default=False): whether to save to the database.
Returns:
structureFactory's object.
通过找对称性，重新定义晶胞。注意：可能会改变晶胞形状。
参数：
symprec (default=1e-5):找结构对称性时，采用的精度。
angle_tolerance (default=-1.0):找结构对称性时，控制晶胞基矢之间的角度容差值。
isPersist (default=False):是否持久化，即将结构保存到数据库中。
返回：
结构操作对象。
"""
import spglib
structure = self.structure
cell = structure.formatting('cell')
cell = (cell['lattice'], cell['positions'], cell['numbers'])
cell_new = spglib.refine_cell(cell,
symprec=symprec,
angle_tolerance=angle_tolerance)
if cell_new is None:
raise StructureFactoryError('The search is filed')
cell_new = {
'lattice': cell_new[0],
'positions': cell_new[1],
'numbers': cell_new[2]
}
structure.update_by_cell(cell_new, isPersist=isPersist)
self.structure = structure
return self
def refined_atoms(self):
"""Refine atoms based on spacegroup data."""
phonopy_atoms = (
self._atoms.lattice_mat,
self._atoms.frac_coords,
self._atoms.atomic_numbers,
)
lattice, scaled_positions, numbers = spglib.refine_cell(
phonopy_atoms, self._symprec, self._angle_tolerance)
elements = self._atoms.elements
el_dict = {}
for i in elements:
el_dict.setdefault(Specie(i).Z, i)
ref_elements = [el_dict[i] for i in numbers]
ref_atoms = Atoms(
lattice_mat=lattice,
elements=ref_elements,
coords=scaled_positions,
cartesian=False,
)
return ref_atoms
def __init__(self, structure, symprec=1e-3):
self.structure = structure
# use sym as a quick way to access the cell data
sym = SpacegroupAnalyzer(structure, symprec=symprec)
self._spg_data = sym.get_symmetry_dataset()
# make primitive and conventional cell from seekpath output
std = spglib.refine_cell(sym._cell, symprec=symprec)
self._seek_data = seekpath.get_path(std)
prim_lattice = self._seek_data["primitive_lattice"]
prim_scaled_positions = self._seek_data["primitive_positions"]
prim_numbers = self._seek_data["primitive_types"]
prim_atoms = [sym._unique_species[i - 1] for i in prim_numbers]
self.prim = Structure(prim_lattice, prim_atoms, prim_scaled_positions)
conv_lattice = self._seek_data["conv_lattice"]
conv_scaled_positions = self._seek_data["conv_positions"]
conv_numbers = self._seek_data["conv_types"]
conv_atoms = [sym._unique_species[i - 1] for i in conv_numbers]
self.conv = Structure(conv_lattice, conv_atoms, conv_scaled_positions)
def refine_cell(structure, symprec=1e-3, verbosity=0):
"""
Refines the input crystal structure to within a tolerance using `spglib`.
Args:
structure: :class:`simulation.Structure` object with a crystal structure.
symprec: Float with the Cartesian distance tolerance.
verbosity: Integer with the level of standard output verbosity.
Returns: :class:`simulation.Structure` object with the refined unit cell
if successful, the input structure as is, otherwise.
"""
_check_spglib_install()
rev_lookup = dict(
zip(structure.site_comp_indices, structure.site_compositions))
cell = spglib.refine_cell(_structure_to_cell(structure), symprec=symprec)
if not _check_spglib_success(cell, func='refine_cell',
verbosity=verbosity):
return structure
_cell_to_structure(cell, structure, rev_lookup)
return structure
def main():
parser = argparse.ArgumentParser()
parser.add_argument('-f', '--file', default='POSCAR', type=str,
help='path to input file')
parser.add_argument('-t', '--tol', default=1e-3, type=float,
help='symmetry tolerance (default 1e-3)')
parser.add_argument('-o', '--output', default='poscar',
help='output file format')
args = parser.parse_args()
struct = Structure.from_file(args.file)
sym = SpacegroupAnalyzer(struct, symprec=args.tol)
data = sym.get_symmetry_dataset()
print('Initial structure has {} atoms'.format(struct.num_sites))
print('\tSpace group number: {}'.format(data['number']))
print('\tInternational symbol: {}'.format(data['international']))
print('\tLattice type: {}'.format(sym.get_lattice_type()))
# first standardise the cell using the tolerance we want (seekpath has no
# tolerance setting)
std = spglib.refine_cell(sym._cell, symprec=args.tol)
seek_data = seekpath.get_path(std)
transform = seek_data['primitive_transformation_matrix']
# now remake the structure
lattice = seek_data['primitive_lattice']
scaled_positions = seek_data['primitive_positions']
numbers = seek_data['primitive_types']
species = [sym._unique_species[i - 1] for i in numbers]
prim = Structure(lattice, species, scaled_positions)
prim.get_sorted_structure().to(filename='{}_prim'.format(args.file),
fmt=args.output)
print('Final structure has {} atoms'.format(prim.num_sites))
print('Conv -> Prim transformation matrix:')
print('\t' + str(transform).replace('\n', '\n\t'))
def ideal(self, symprec=1e-2):
"""
Returns a Crystal object with an idealized unit cell.
Parameters
----------
symprec : float, optional
Symmetry-search distance tolerance in Cartesian coordinates [Angstroms].
Returns
-------
ideal : Crystal
Crystal with idealized cell.
Raises
------
RuntimeError : If an ideal cell could not be found.
Notes
-----
Optional atomic properties (e.g magnetic moment) might be lost in the symmetrization.
"""
search = refine_cell(self._spglib_cell(), symprec=symprec)
if search is None:
raise RuntimeError("Ideal cell could not be found.")
lattice_vectors, scaled_positions, numbers = search
# Preserve whatever subclass this object already is
# This is important because some properties can be extracted from
# source files (e.g. PWSCF output files)
return type(self)(
unitcell=(Atom(int(Z), coords=coords)
for Z, coords in zip(numbers, scaled_positions)),
lattice_vectors=lattice_vectors,
source=self.source,
)
def refine(self, symprec=1e-5, angle_tolerance=-1.0):
"""
refine structure which can change the cell's shape
Arguments:
symprec (symmetry tolerance): distance tolerance in Cartesian coordinates to find crystal symmetry
angle_tolerance: An experimental argument that controls angle tolerance between basis vectors.
Normally it is not recommended to use this argument.
"""
cell = self.structure.formatting('cell')
cell = (cell['lattice'], cell['positions'], cell['numbers'])
newcell = spglib.refine_cell(cell,
symprec=symprec,
angle_tolerance=angle_tolerance)
if newcell == None:
raise StructureFactoryError('the search is filed')
else:
poscar = self.__toPOSCAR(newcell)
self.structure.pop() # delete old object
self.structure = Structure().append(poscar)
return self.structure
def get_standerdized_cell(atoms_orig):
cell, scaled_positions, numbers = spglib.refine_cell(atoms_orig)
return _make_new_atoms(cell, scaled_positions, numbers)
def get_refined_cell(self, symprec=1e-5):
spg_cell = (self.lattice, self.positions, self.atoms)
lattice, positions, atoms = spglib.refine_cell(spg_cell, symprec)
return self.__class__(lattice, positions, atoms)
print('')
print("[get_symmetry_dataset] ['rotations'], ['translations']")
print(" Symmetry operations of Rutile unitcell are:")
for i, (rot,trans) in enumerate(zip(dataset['rotations'],
dataset['translations'])):
print(" --------------- %4d ---------------" % (i + 1))
print(" rotation:")
for x in rot:
print(" [%2d %2d %2d]" % (x[0], x[1], x[2]))
print(" translation:")
print(" (%8.5f %8.5f %8.5f)" % (trans[0], trans[1], trans[2]))
print('')
print("[refine_cell]")
print(" Refine distorted rutile structure")
lattice, positions, numbers = spglib.refine_cell(rutile_dist, symprec=1e-1)
show_cell(lattice, positions, numbers)
print('')
print("[find_primitive]")
print(" Fine primitive distorted silicon structure")
lattice, positions, numbers = spglib.find_primitive(silicon_dist, symprec=1e-1)
show_cell(lattice, positions, numbers)
print('')
print("[standardize_cell]")
print(" Standardize distorted rutile structure:")
print(" (to_primitive=0 and no_idealize=0)")
lattice, positions, numbers = spglib.standardize_cell(rutile_dist,
to_primitive=0,
no_idealize=0,
def get_standarized(self):
refinedCell = (spglib.refine_cell(self.cellSymmetry, symprec=1e-1))
return spglib.get_symmetry_dataset(self.standarize()),\
spglib.get_symmetry_dataset(refinedCell)
def spacegroup(self):
'''international ID of determined spacegroup'''
sg = spglib.get_symmetry_dataset(spglib.refine_cell(
self.atoms))['international']
return sg.replace('/', ':')
def launch_aiida():
import spglib
from phonopy.interface.vasp import (read_vasp_from_strings,
get_vasp_structure_lines)
from phonopy.structure.atoms import PhonopyAtoms
from aiida.plugins import DataFactory, WorkflowFactory
from aiida.engine import run, submit
from aiida_phonopy.common.utils import phonopy_atoms_to_structure
Dict = DataFactory('dict')
unitcell_str = """ Na Cl
1.00000000000000
5.6903014761756712 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.6903014761756712 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.6903014761756712
4 4
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.5000000000000000"""
lat, pos, num = spglib.refine_cell(
read_vasp_from_strings(unitcell_str).to_tuple())
cell = PhonopyAtoms(cell=lat, scaled_positions=pos, numbers=num)
cell = read_vasp_from_strings(
'\n'.join(get_vasp_structure_lines(cell)))
structure = phonopy_atoms_to_structure(cell)
base_incar_dict = {
'PREC': 'Accurate',
'IBRION': -1,
'EDIFF': 1e-8,
'NELMIN': 5,
'NELM': 100,
'ENCUT': 520,
'IALGO': 38,
'ISMEAR': 0,
'SIGMA': 0.01,
# 'GGA': 'PS',
'LREAL': False,
'lcharg': False,
'lwave': False,
}
base_config = {'code_string': 'vasp544mpi@stern',
'kpoints_density': 0.5, # k-point density,
'potential_family': 'PBE.54',
'potential_mapping': {'Na': 'Na_pv', 'Cl': 'Cl'},
'options': {'resources': {'parallel_env': 'mpi*',
'tot_num_mpiprocs': 16},
'max_wallclock_seconds': 3600 * 10}}
base_parser_settings = {'add_energies': True,
'add_forces': True,
'add_stress': True}
forces_config = base_config.copy()
forces_config.update({'parser_settings': base_parser_settings,
'parameters': base_incar_dict})
nac_config = base_config.copy()
nac_parser_settings = {'add_born_charges': True,
'add_dielectrics': True}
nac_parser_settings.update(base_parser_settings)
nac_incar_dict = {'lepsilon': True}
nac_incar_dict.update(base_incar_dict)
nac_config.update({'parser_settings': nac_parser_settings,
'parameters': nac_incar_dict})
PhononPhonopy = WorkflowFactory('phonopy.phonopy')
builder = PhononPhonopy.get_builder()
builder.structure = structure
builder.calculator_settings = Dict(dict={'forces': forces_config,
'nac': nac_config})
builder.run_phonopy = Bool(True)
builder.remote_phonopy = Bool(True)
builder.code_string = Str('phonopy@stern')
builder.phonon_settings = Dict(
dict={'mesh': 50.0,
'supercell_matrix': [1, 1, 1],
'distance': 0.01,
'is_nac': True})
builder.symmetry_tolerance = Float(1e-5)
builder.options = Dict(dict=base_config['options'])
builder.metadata.label = "NaCl 2x2x2 phonon test on stern"
builder.metadata.description = "NaCl 2x2x2 phonon test on stern"
# Chose how to run the calculation
run_by_deamon = True
if not run_by_deamon:
result = run(builder)
print(result)
else:
future = submit(builder)
print(future)
print('Running workchain with pk={}'.format(future.pk))
def spacegroup(self):
'''international number of determined spacegroup'''
return spglib.get_symmetry_dataset(spglib.refine_cell(
self.atoms))['international']
print('')
print("[get_symmetry_dataset] ['rotations'], ['translations']")
print(" Symmetry operations of Rutile unitcell are:")
for i, (rot,trans) in enumerate(zip(dataset['rotations'],
dataset['translations'])):
print(" --------------- %4d ---------------" % (i + 1))
print(" rotation:")
for x in rot:
print(" [%2d %2d %2d]" % (x[0], x[1], x[2]))
print(" translation:")
print(" (%8.5f %8.5f %8.5f)" % (trans[0], trans[1], trans[2]))
print('')
print("[refine_cell]")
print(" Refine distorted rutile structure")
lattice, positions, numbers = spglib.refine_cell(rutile_dist, symprec=1e-1)
show_cell(lattice, positions, numbers)
print('')
print("[find_primitive]")
print(" Fine primitive distorted silicon structure")
lattice, positions, numbers = spglib.find_primitive(silicon_dist, symprec=1e-1)
show_cell(lattice, positions, numbers)
print('')
print("[standardize_cell]")
print(" Standardize distorted rutile structure:")
print(" (to_primitive=0 and no_idealize=0)")
lattice, positions, numbers = spglib.standardize_cell(rutile_dist,
to_primitive=0,
no_idealize=0,
print "single conv"
print "\nvectors"
for i in range(3):
print " {0:15.12f} {1:15.12f} {2:15.12f}".format(cell[i][0],cell[i][1],cell[i][2])
print "\nfractional"
list=[]
for i in range(len(structure)):
eatom= dataset['equivalent_atoms'][i]
if eatom not in list:
list.append(eatom)
print "{0:>3}{1:<2} {2:<10} {3:<10} {4:<10}".format(structure.get_chemical_symbols()[i], eatom, structure.get_scaled_positions()[i][0], structure.get_scaled_positions()[i][1], structure.get_scaled_positions()[i][2])
print "======================================================="
#Refine cell ========================================================================
if True:
lattice, scaled_positions, numbers = spglib.refine_cell(structure, symprec= symprec)
print "\n#GDIS Input\n============== Refined cell ======================"
print "single conv"
print "\nvectors"
for i in range(3):
print " {0:15.12f} {1:15.12f} {2:15.12f}".format(lattice[i][0],lattice[i][1],lattice[i][2])
print "\nfractional"
for i in range(len(structure)):
print "{0:>3} {1:<10} {2:<10} {3:<10}".format(chemical_symbols[numbers[i]], scaled_positions[i][0], scaled_positions[i][1], scaled_positions[i][2])
print "======================================================="
# Primitive cell =====================================================================
if True:
lattice, scaled_positions, numbers= spglib.find_primitive(structure, symprec= symprec)
