From ef49d8bd5096c5459f7e1ccc613757ed2c828f32 Mon Sep 17 00:00:00 2001 From: Rebecca Fair Date: Wed, 2 Nov 2022 12:20:02 +0100 Subject: [PATCH] Fix phonopy dipole read (#241) * Convert dielectric units * Subtract supercell dipole corr from Phonopy fc * Update NaCl fcs and add phonopy quartz test * Update NAC tests/logic - Don't require nac factor is in phonopy.yaml, even if born is present - Don't require nac factor is in BORN file - Raise KeyError if nac factor is in neither phonopy.yaml or BORN - Only try to dipole correct force constants if born is present - Add tests for the above combinations of nac in phonopy/BORN/neither - Update NaCl_prim/phonopy.yaml to have nac_factor (otherwise causes error) * Fix convert_fc_phases test convert_fc_phases only reindexes the force constants matrix, and doesn't remove the dipole from the force constants matrix (whereas the dipole is now removed when reading from phonopy files). So we cannot use the same NaCl_force_constants.json file as we use in the ForceConstants.from_phonopy tests. So instead use a new file NaCl_dipole_force_constants.json, which is reindexed, but doesn't have the dipole removed (this is actually the same as the original NaCl_force_constants.json file before the dipole fix was introduced). * Update NaCl phonon modes test data * Use NaCl-QE test case instead of quartz * Add subtract_fc_dipole func to util.py * Update NaCl script tests * Remove erroneously added docstring * Fix tests for old Pint versions Older versions of Pint strip the Quantity with some Numpy operations so use magnitudes and reapply units later to avoid this * Small Codacy updates * Convert calculate_dipole_correction to static method * Read from dipole dict in C * Cast force constants to real * Move dipole func to ForceConstants * Add test for from_long_ranged_dipole_fc * Add user documentation * Add docstring for static functions * Rename NaCl_dipole to NaCl_long_ranged for clarity * Changes from review - Change user docs and docstring to be more clear about 'total' vs. 'short-ranged' vs 'dipole-dipole' force constants - Update instead of merge Born dict in from_phonopy * Reorder force constants check It's better to check easy-to-diagnose attributes first (e.g. cell_origins, born charges) before testing the force constants themselves, as they are much more manageable and will reveal an issue much more easily than the effect this will have on the force constants, which will just be small differences in a large array of floating point numbers. * Rename from_long_ranged_dipole_fc to from_total_fc_with_dipole * Update changelog --- CHANGELOG.rst | 11 +- c/_euphonic.c | 27 +- c/py_util.c | 27 + c/py_util.h | 2 + doc/source/force-constants.rst | 57 +- euphonic/force_constants.py | 236 +- euphonic/readers/phonopy.py | 61 +- .../NaCl_QE_force_constants.json | 1884 + .../force_constants/NaCl_force_constants.json | 10002 +- .../NaCl_prim_force_constants.json | 2328 +- ...aCl_total_with_dipole_force_constants.json | 5314 + .../NaCl/phonopy_nofc_noborn_nofactor.yaml | 365 + .../NaCl/phonopy_nofc_noborn_wrongfactor.yaml | 366 + .../data/phonopy_files/NaCl_QE/phonopy.yaml | 1023 + .../phonopy_files/NaCl_prim/phonopy_nacl.yaml | 3 +- .../NaCl_reciprocal_qpoint_phonon_modes.json | 20776 ++-- .../test/data/script_data/dispersion.json | 80222 ++++++++-------- .../test/data/script_data/powder-map.json | 1204 +- .../euphonic_test/test_force_constants.py | 46 +- .../test/euphonic_test/test_util.py | 3 +- .../test/script_tests/test_dispersion.py | 4 +- 21 files changed, 66610 insertions(+), 57351 deletions(-) create mode 100644 tests_and_analysis/test/data/force_constants/NaCl_QE_force_constants.json create mode 100644 tests_and_analysis/test/data/force_constants/NaCl_total_with_dipole_force_constants.json create mode 100644 tests_and_analysis/test/data/phonopy_files/NaCl/phonopy_nofc_noborn_nofactor.yaml create mode 100644 tests_and_analysis/test/data/phonopy_files/NaCl/phonopy_nofc_noborn_wrongfactor.yaml create mode 100644 tests_and_analysis/test/data/phonopy_files/NaCl_QE/phonopy.yaml diff --git a/CHANGELOG.rst b/CHANGELOG.rst index c7f139325..69c660d7b 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,9 +1,18 @@ `Unreleased `_ ---------- +- New features: + + - There is a new function ``ForceConstants.from_total_fc_with_dipole`` to allow + reading force constants from other programs which contain long-ranged + dipole-dipole interactions. + - Bug fixes: - - Avoid occasional segmentation faults when using OpenBLAS, workaround for #191 + - Avoid occasional segmentation faults when using OpenBLAS, workaround for + `#191 `_ + - Correctly read force constants from Phonopy with dipole-dipole + interactions, see `#239 `_. `v1.0.0 `_ ---------- diff --git a/c/_euphonic.c b/c/_euphonic.c index 3eb065517..2a93b2f7e 100644 --- a/c/_euphonic.c +++ b/c/_euphonic.c @@ -40,6 +40,7 @@ static PyObject *calculate_phonons(PyObject *self, PyObject *args) { // Extra vars only required if dipole = True PyArrayObject *py_born; PyArrayObject *py_dielectric; + PyDictObject *py_dipole_init_data; double lambda; PyArrayObject *py_H_ab; PyArrayObject *py_dipole_cells; @@ -113,7 +114,6 @@ static PyObject *calculate_phonons(PyObject *self, PyObject *args) { &n_threads)) { return NULL; } - // Load library functions // Load before calling PyObject_GetAttrString so we don't have to // py_DECREF if library loading fails @@ -134,14 +134,19 @@ static PyObject *calculate_phonons(PyObject *self, PyObject *args) { return NULL; } if (dipole) { + if (attr_from_pyobj(py_idata, "_dipole_init_data", &py_dipole_init_data)) { + PyErr_Format(PyExc_RuntimeError, + "Failed to read dipole init data from object\n"); + return NULL; + } if (attr_from_pyobj(py_idata, "_born", &py_born) || attr_from_pyobj(py_idata, "_dielectric", &py_dielectric) || - double_from_pyobj(py_idata, "_lambda", &lambda) || - attr_from_pyobj(py_idata, "_H_ab", &py_H_ab) || - attr_from_pyobj(py_idata, "_cells", &py_dipole_cells) || - attr_from_pyobj(py_idata, "_gvec_phases", &py_gvec_phases) || - attr_from_pyobj(py_idata, "_gvecs_cart", &py_gvecs_cart) || - attr_from_pyobj(py_idata, "_dipole_q0", &py_dipole_q0)) { + double_from_pydict(py_dipole_init_data, "lambda", &lambda) || + val_from_pydict(py_dipole_init_data, "H_ab", &py_H_ab) || + val_from_pydict(py_dipole_init_data, "cells", &py_dipole_cells) || + val_from_pydict(py_dipole_init_data, "gvec_phases", &py_gvec_phases) || + val_from_pydict(py_dipole_init_data, "gvecs_cart", &py_gvecs_cart) || + val_from_pydict(py_dipole_init_data, "dipole_q0", &py_dipole_q0)) { PyErr_Format(PyExc_RuntimeError, "Failed to read dipole attributes from object\n"); return NULL; @@ -288,13 +293,11 @@ static PyObject *calculate_phonons(PyObject *self, PyObject *args) { Py_DECREF(py_cell_ogs); Py_DECREF(py_atom_r); if (dipole){ + // Note PyDict_GetItemString returns "borrowed" ref so don't need + // to decref lambda, H_ab etc. Py_DECREF(py_born); Py_DECREF(py_dielectric); - Py_DECREF(py_H_ab); - Py_DECREF(py_dipole_cells); - Py_DECREF(py_gvec_phases); - Py_DECREF(py_gvecs_cart); - Py_DECREF(py_dipole_q0); + Py_DECREF(py_dipole_init_data); } return Py_None; diff --git a/c/py_util.c b/c/py_util.c index e55a8e951..1e29fddcd 100644 --- a/c/py_util.c +++ b/c/py_util.c @@ -4,6 +4,33 @@ #include #include +int val_from_pydict(PyDictObject *dict, const char *key, PyObject **result) { +/* Given a PyDictObject and key, retrieve get the address of the value associated + * with that key, and alter the pointer pointed to by result to point to that + * address */ + PyObject *tmp = PyDict_GetItemString(dict, key); + if (!tmp) { + printf("Couldn't retrieve %s from dict\n", key); + return 1; + } + *result = tmp; + return 0; +} + +int double_from_pydict(PyDictObject *dict, const char *key, double *result) { +/* Given a PyDictObject and key, read a double from that dict and store it in + the address pointed to by result */ + PyObject *tmp; + val_from_pydict(dict, key, &tmp); + if (PyFloat_Check(tmp)) { + *result = (double) PyFloat_AsDouble(tmp); + } else { + printf("Incorrect type for %s\n", key); + return 1; + } + return 0; +} + int attr_from_pyobj(PyObject *obj, const char *attr_name, PyObject **result) { /* Given a PyObject and the name of one of its attributes, get the address of * that attribute, and alter the pointer pointed to by result to point to that diff --git a/c/py_util.h b/c/py_util.h index aaf61dd71..f202dbbca 100644 --- a/c/py_util.h +++ b/c/py_util.h @@ -1,6 +1,8 @@ #ifndef __py_util_H__ #define __py_util_H__ +int val_from_pydict(PyDictObject *dict, const char *key, PyObject **result); +int double_from_pydict(PyDictObject *dict, const char *key, double *result); int attr_from_pyobj(PyObject *obj, const char *attr_name, PyObject **result); int int_from_pyobj(PyObject *obj, const char *attr_name, int *result); int double_from_pyobj(PyObject *obj, const char *attr_name, double *result); diff --git a/doc/source/force-constants.rst b/doc/source/force-constants.rst index 68f187d5f..b3e4ee0dd 100644 --- a/doc/source/force-constants.rst +++ b/doc/source/force-constants.rst @@ -87,6 +87,28 @@ This is a simple example, but the same applies to more realistic 3D structures. This transformation is done automatically when reading from Phonopy. If reading force constants from another program, there is a function to help with this transformation, see :ref:`Reading From Other Programs`. +**Dipole-dipole Force Constants** + +For materials without dipole-dipole interactions (non-zero Born effective charges) force constants typically decay as :math:`1/r^{5-7}`, but if dipole-dipole interactions are present, they only decay at :math:`1/r^3`. +It is often not computationally practical to compute the force constants at such a distance. +Fortunately there is an analytical expression for these dipole interactions, which can be applied to the dynamical matrix to produce the correct phonon frequencies and displacements. +However, to avoid double counting some of the dipole-dipole interactions, the force constants matrix from which the dynamical matrix is calculated must not already include the short-ranged part of the dipole interactions. +This is represented in equation 78 in `Gonze & Lee, 1997 `_: + +.. math:: + + C = C^{SR} + C^{DD} + +Where :math:`C` is the 'total' force constants matrix containing both short-ranged interactions and long-ranged dipole interactions, +:math:`C^{SR}` is the force constants matrix containing only the short-ranged interactions (i.e. no dipole interactions), +and :math:`C^{DD}` is the force constants matrix containing only the long-ranged dipole interactions, +and all matrices have the same shape and indexing and contain interactions to the same cut-off distance. +To correctly apply the correction to the resulting dynamical matrix, :math:`C^{SR}` must be used, which is what Euphonic requires. +Some codes (e.g. Phonopy) output :math:`C` so must be converted. +This conversion is done automatically when reading from Phonopy, but if reading force constants from another program, there is a class method +:py:meth:`ForceConstants.from_total_fc_with_dipole ` +which can do this transformation. An example of this is shown in :ref:`Reading From Other Programs` + Reading From CASTEP ------------------- @@ -175,6 +197,8 @@ An example is shown below, assuming that the inputs are being loaded from existi # Create a ForceConstants object, using the Crystal object fc = ForceConstants(crystal, force_constants, sc_matrix, cell_origins) +**Changing Phase Convention** + If, as described in the :ref:`Force Constants Format` section, the source program uses the atomic coordinate phase convention, there may be some re-indexing required to get the force constants in the correct shape and form. There is a helper function :py:meth:`euphonic.util.convert_fc_phases ` which will convert a force constants of shape ``(n, N*n, 3, 3)``, to the shape required by Euphonic ``(N, 3*n, 3*n)``, @@ -217,8 +241,35 @@ For more details see the function docstring. An example is below: # Create a ForceConstants object, using the Crystal object fc = ForceConstants(crystal, force_constants, sc_matrix, cell_origins) -Once the force constants object has been created, it can be saved as a single portable JSON file using -:py:meth:`ForceConstants.to_json_file ` +**Dipole-dipole Force Constants - Converting from Total to Short-ranged** + +If, as described in the :ref:`Force Constants Format` section, the force constants matrix contains the dipole interactions, these must be subtracted to produce the short-ranged force constants matrix before being used in Euphonic. +This can be done using the class method +:py:meth:`ForceConstants.from_total_fc_with_dipole `. +Note that the force constants must have a Euphonic-like shape before using this method. An example is below: + +.. code-block:: py + + import numpy as np + from euphonic import ureg, Crystal, ForceConstants + from euphonic.util import convert_fc_phases + + # Load arrays from files and apply any required units + cell_vectors = np.load('cell_vectors.npy')*ureg('angstrom') + atom_r = np.load('atom_r.npy') + atom_type = np.load('atom_type.npy') + atom_mass = np.load('atom_mass.npy')*ureg('amu') + force_constants = np.load('force_constants.npy')*ureg('meV/(angstrom**2)') + sc_matrix = np.load('sc_matrix.npy') + cell_origins = np.load('cell_origins.npy') + born = np.load('born.npy')*ureg('e') + dielectric = np.load('dielectric.npy')*ureg('e**2/(bohr*hartree)') + + # Create a Crystal object + crystal = Crystal(cell_vectors, atom_r, atom_type, atom_mass) + # Create a ForceConstants object from the long-ranged force constants + fc = ForceConstants.from_total_fc_with_dipole( + crystal, force_constants, sc_matrix, cell_origins, born, dielectric) Calculating Phonon Frequencies and Eigenvectors @@ -265,4 +316,4 @@ Docstring .. autoclass:: euphonic.force_constants.ForceConstants :members: - :exclude-members: force_constants, born, dielectric + :exclude-members: force_constants, born, dielectric \ No newline at end of file diff --git a/euphonic/force_constants.py b/euphonic/force_constants.py index 195b789ce..85e94c952 100644 --- a/euphonic/force_constants.py +++ b/euphonic/force_constants.py @@ -317,7 +317,7 @@ def calculate_qpoint_phonon_modes( [2]_ (applied if splitting=True). .. [1] M. T. Dove, Introduction to Lattice Dynamics, Cambridge University Press, Cambridge, 1993, 83-87 - .. [2] X. Gonze, K. C. Charlier, D. C. Allan, M. P. Teter, Phys. Rev. B, 1994, 50, 13035-13038 + .. [2] X. Gonze, J. C. Charlier, D. C. Allan, M. P. Teter, Phys. Rev. B, 1994, 50, 13035-13038 **Mode Gradients Calculation** @@ -574,9 +574,11 @@ def _calculate_phonons_at_qpts( dyn_mat_weighting = 1/np.sqrt(masses*np.transpose(masses)) # Initialise dipole correction calc to FC matrix if required - if dipole and (not hasattr(self, '_dipole_parameter') or - dipole_parameter != self._dipole_parameter): - self._dipole_correction_init(dipole_parameter) + if dipole and (not hasattr(self, '_dipole_init_data') or + dipole_parameter != self._dipole_init_data[ + 'dipole_parameter']): + self._dipole_init_data = self._dipole_correction_init( + self.crystal, self._born, self._dielectric, dipole_parameter) force_constants = self._force_constants if asr == 'realspace': @@ -599,7 +601,9 @@ def _calculate_phonons_at_qpts( unique_sc_i, unique_cell_origins, unique_cell_i, all_origins_cart) if dipole: - dyn_mat_gamma += self._calculate_dipole_correction(q_gamma) + dyn_mat_gamma += self._calculate_dipole_correction( + q_gamma, self.crystal, self._born, self._dielectric, + self._dipole_init_data) recip_asr_correction = self._enforce_reciprocal_asr(dyn_mat_gamma) @@ -810,7 +814,9 @@ def _calculate_phonons_at_q( unique_cell_origins, unique_cell_i, all_origins_cart) if dipole: - dipole_corr = self._calculate_dipole_correction(qpt) + dipole_corr = self._calculate_dipole_correction( + qpt, self.crystal, self._born, self._dielectric, + self._dipole_init_data) dyn_mat += dipole_corr if len(recip_asr_correction) > 0: @@ -939,7 +945,12 @@ def _calculate_dyn_mat( else: return dyn_mat, None - def _dipole_correction_init(self, dipole_parameter: float = 1.0) -> None: + @staticmethod + def _dipole_correction_init(crystal: Crystal, + born: np.ndarray, + dielectric: np.ndarray, + dipole_parameter: float = 1.0 + ) -> Dict[str, Union[float, np.ndarray]]: """ Calculate the q-independent parts of the long range correction to the dynamical matrix for efficiency. The method used is based @@ -948,17 +959,47 @@ def _dipole_correction_init(self, dipole_parameter: float = 1.0) -> None: Parameters ---------- + crystal + Lattice and atom information + born + Shape (n_atoms, 3, 3) float Quantity in charge units. The + Born charges for each atom. + dielectric + Shape (3, 3) float Quantity in charge**2/(length*energy) + units. The dielectric permittivity tensor. dipole_parameter Changes the cutoff in real/reciprocal space for the dipole - Ewald sum. A higher value uses more reciprocal terms - """ + Ewald sum. A higher value uses more reciprocal terms. - cell_vectors = self.crystal._cell_vectors - recip = self.crystal.reciprocal_cell().to('1/bohr').magnitude - n_atoms = self.crystal.n_atoms - atom_r = self.crystal.atom_r - born = self._born - dielectric = self._dielectric + Returns + ------- + dipole_init_data + A dictionary with the following keys/values: + - 'dipole_parameter': float + The input dipole parameter + - 'lambda': float + Scaling factor for the real space sums, derived from + dipole_parameter + - 'H_ab': (n_cells, n_elems, 3, 3) float ndarray + Where n_cells is the number of unit cells in the real + space sum, and n_elems is the number of elements in the + upper triangular of a (3*n_atoms, 3*n_atoms) matrix. + - 'cells': (n_cells, 3) float ndarray + The origin coordinates of cells used in the real space + sum + - 'gvecs_cart': (n_vecs, 3) float ndarray + The G vectors used in the reciprocal space sum in + Cartesian + - 'gvec_phases': (n_vecs, n_atoms) complex ndarray + e^i(G.r) for each G vector and atom in the unit cell + - 'dipole_q0': (3*n_atoms, 3*n_atoms) float ndarray + The dipole correction to the dynamical matrix at + q=0 + """ + cell_vectors = crystal._cell_vectors + recip = crystal.reciprocal_cell().to('1/bohr').magnitude + n_atoms = crystal.n_atoms + atom_r = crystal.atom_r inv_dielectric = np.linalg.inv(dielectric) sqrt_pi = math.sqrt(math.pi) @@ -985,7 +1026,7 @@ def _dipole_correction_init(self, dipole_parameter: float = 1.0) -> None: atom_r_cart = np.einsum('ij,jk->ik', atom_r, cell_vectors) atom_r_e = np.einsum('ij,jk->ik', atom_r_cart, inv_dielectric) for n in range(max_shells): - cells_tmp = self._get_shell_origins(n) + cells_tmp = ForceConstants._get_shell_origins(n) cells_cart = np.einsum('ij,jk->ik', cells_tmp, cell_vectors) cells_e = np.einsum( 'ij,jk->ik', cells_cart, inv_dielectric) @@ -1031,7 +1072,7 @@ def _dipole_correction_init(self, dipole_parameter: float = 1.0) -> None: gvecs_cart = np.array([[0., 0., 0.]]) gvec_phases = np.tile([1. + 0.j], (1, n_atoms)) for n in range(1, max_shells): - gvecs = self._get_shell_origins(n) + gvecs = ForceConstants._get_shell_origins(n) gvecs_cart_tmp = np.einsum('ij,jk->ik', gvecs, recip) gvec_dot_r = np.einsum('ij,kj->ik', gvecs, atom_r) gvec_phases_tmp = np.exp(2j*math.pi*gvec_dot_r) @@ -1056,7 +1097,7 @@ def _dipole_correction_init(self, dipole_parameter: float = 1.0) -> None: recip_q0 += recip_q0_tmp else: break - vol = self.crystal._cell_volume() + vol = crystal._cell_volume() recip_q0 *= math.pi/(vol*lambda_2) # Fill in remaining entries by symmetry @@ -1078,15 +1119,22 @@ def _dipole_correction_init(self, dipole_parameter: float = 1.0) -> None: # Symmetrise 3x3 dipole_q0[i] = 0.5*(dipole_q0[i] + np.transpose(dipole_q0[i])) - self._dipole_parameter = dipole_parameter - self._lambda = upper_lambda - self._H_ab = H_ab - self._cells = cells - self._gvecs_cart = gvecs_cart - self._gvec_phases = gvec_phases - self._dipole_q0 = dipole_q0 - - def _calculate_dipole_correction(self, q: np.ndarray) -> np.ndarray: + dipole_init_data = {} + dipole_init_data['dipole_parameter'] = dipole_parameter + dipole_init_data['lambda'] = upper_lambda + dipole_init_data['H_ab'] = H_ab + dipole_init_data['cells'] = cells + dipole_init_data['gvecs_cart'] = gvecs_cart + dipole_init_data['gvec_phases'] = gvec_phases + dipole_init_data['dipole_q0'] = dipole_q0 + return dipole_init_data + + @staticmethod + def _calculate_dipole_correction( + q: np.ndarray, crystal: Crystal, born: np.ndarray, + dielectric: np.ndarray, + dipole_init_data: Dict[str, Union[float, np.ndarray]] + ) -> np.ndarray: """ Calculate the long range correction to the dynamical matrix using the Ewald sum, see eqs 72-74 from Gonze and Lee PRB 55, @@ -1096,32 +1144,42 @@ def _calculate_dipole_correction(self, q: np.ndarray) -> np.ndarray: ---------- q Shape (3,) float ndarray. The q-point to calculate the - correction for + correction for. + crystal + Lattice and atom information + born + Shape (n_atoms, 3, 3) float Quantity in charge units. + The Born charges for each atom. + dielectric + Shape (3, 3) float Quantity in charge**2/(length*energy) + units. The dielectric permittivity tensor. + dipole_init_data + This should be the same dictionary as output by + _dipole_correction_init. See the docstring for that + function for details of required keys and values. Returns ------- corr Shape (3*n_atoms, 3*n_atoms) complex ndarray. The - correction to the dynamical matrix + correction to the dynamical matrix. """ - recip = self.crystal.reciprocal_cell().to('1/bohr').magnitude - n_atoms = self.crystal.n_atoms - atom_r = self.crystal.atom_r - born = self._born - dielectric = self._dielectric - upper_lambda = self._lambda + recip = crystal.reciprocal_cell().to('1/bohr').magnitude + n_atoms = crystal.n_atoms + atom_r = crystal.atom_r + upper_lambda = dipole_init_data['lambda'] lambda_2 = upper_lambda**2 - H_ab = self._H_ab - cells = self._cells + H_ab = dipole_init_data['H_ab'] + cells = dipole_init_data['cells'] + gvec_phases = dipole_init_data['gvec_phases'] + gvecs_cart = dipole_init_data['gvecs_cart'] + dipole_q0 = dipole_init_data['dipole_q0'] q_norm = q - np.rint(q) # Normalised q-pt # Don't include G=0 vector if q=0 if is_gamma(q_norm): - gvec_phases = self._gvec_phases[1:] - gvecs_cart = self._gvecs_cart[1:] - else: - gvec_phases = self._gvec_phases - gvecs_cart = self._gvecs_cart + gvec_phases = gvec_phases[1:] + gvecs_cart = gvecs_cart[1:] # Calculate real space term real_dipole = np.zeros((n_atoms, n_atoms, 3, 3), dtype=np.complex128) @@ -1149,7 +1207,7 @@ def _calculate_dipole_correction(self, q: np.ndarray) -> np.ndarray: /(gvec_phases[:, i:]*q_phases[i:])) recip_dipole[i, i:] = np.einsum( 'ikl,ij->jkl', recip_exp, phase_exp) - cell_volume = self.crystal._cell_volume() + cell_volume = crystal._cell_volume() recip_dipole *= math.pi/(cell_volume*lambda_2) # Fill in remaining entries by symmetry @@ -1166,7 +1224,7 @@ def _calculate_dipole_correction(self, q: np.ndarray) -> np.ndarray: for i in range(n_atoms): dipole[i] = np.einsum('ij,klm,kjm->kil', born[i], born, dipole_tmp[i]) - dipole[i, i] -= self._dipole_q0[i] + dipole[i, i] -= dipole_q0[i] return np.reshape(np.transpose(dipole, axes=[0, 2, 1, 3]), (3*n_atoms, 3*n_atoms)) @@ -1255,7 +1313,8 @@ def _calculate_gamma_correction(self, q_dir: np.ndarray) -> np.ndarray: return na_corr - def _get_shell_origins(self, n: int) -> np.ndarray: + @staticmethod + def _get_shell_origins(n: int) -> np.ndarray: """ Given the shell number, compute all the cell origins that lie in that shell @@ -1657,6 +1716,86 @@ def from_dict(cls: Type[T], d: Dict[str, Any]) -> T: return cls(crystal, d['force_constants'], d['sc_matrix'], d['cell_origins'], d['born'], d['dielectric']) + @classmethod + def from_total_fc_with_dipole( + cls: Type[T], crystal: Crystal, force_constants: Quantity, + sc_matrix: np.ndarray, cell_origins: np.ndarray, born: Quantity, + dielectric: Quantity) -> T: + """ + Subtracts a dipole term from the input force constants matrix + to convert the 'total' force constants matrix containing both + dipole-dipole interactions and short-ranged interactions to one + containing only short-ranged interactions, as defined in eq. 78 + from [4]_ . This correction may need to be applied as Euphonic + requires the short-ranged matrix, whereas some codes output the + total matrix (e.g Phonopy, but note that the from_phonopy + method will apply this correction automatically). If the force + constants matrix is already short ranged or the material has + zero Born effective charges or dielectric permittivity tensor + this correction should not be applied. + + .. [4] X. Gonze and C. Lee., Phys. Rev. B, 1997, 55, 10355-10368 + + Parameters + ---------- + force_constants + Shape (n_cells_in_sc, 3*n_atoms, 3*n_atoms) float Quantity + in energy/length**2 units. The 'total' force constants + matrix containing both dipole-dipole interactions and + short-ranged interactions. + crystal + Lattice and atom information + sc_matrix + Shape (3, 3) int ndarray. The transformation matrix to + convert from the unit cell vectors to the supercell vectors + cell_origins + Shape (n_cells_in_sc, 3) int ndarray. The origin + coordinates of each unit cell within the supercell, in + units of the unit cell vectors + born + Shape (n_atoms, 3, 3) float Quantity in charge units. The + Born charges for each atom + dielectric + Shape (3, 3) float Quantity in charge**2/(length*energy) + units. The dielectric permittivity tensor + + Returns + ------- + forceconstants + """ + n_atoms = crystal.n_atoms + n_cells = len(cell_origins) + # The dynamical matrix of the supercell at Q=0 is equivalent + # to the unit cell FC. Correct FC by calculating the dipole + # correction to the supercell dynamical matrix and subtracting + # it from the FC. + # First create Crystal and Born charges for supercell + sc_atom_r = (np.repeat(cell_origins, n_atoms, axis=0) + + np.tile(crystal.atom_r, (n_cells, 1))) + sc_to_u_matrix = np.linalg.inv(sc_matrix).transpose() + sc_atom_r_scell = np.einsum('ij,jk->ik', sc_atom_r, sc_to_u_matrix) + sc_vecs = np.einsum('ji,ik->jk', sc_matrix, crystal._cell_vectors) + sc_mass = np.tile(crystal._atom_mass, n_cells) + sc_crystal = Crystal(sc_vecs*ureg('bohr'), sc_atom_r_scell, + np.tile(crystal.atom_type, n_cells), + sc_mass*ureg('m_e')) + sc_born = np.tile(born.to(ureg('e')).magnitude, + (n_cells, 1, 1)) + # Now initialise, calculate and subtract the dipole correction + dipole_data = cls._dipole_correction_init( + sc_crystal, sc_born, dielectric.magnitude) + corr = cls._calculate_dipole_correction( + np.array([0., 0., 0.]), sc_crystal, sc_born, + dielectric.magnitude, dipole_data) + corr = np.transpose( + np.reshape(corr[:, :3*n_atoms], (n_cells, 3*n_atoms, 3*n_atoms)), + axes=[0, 2, 1]) + fc = force_constants.to('hartree/bohr**2').magnitude + fc_corrected = np.real(fc - corr)*ureg('hartree/bohr**2').to( + force_constants.units) + return cls(crystal, fc_corrected, sc_matrix, cell_origins, + born=born, dielectric=dielectric) + @classmethod def from_json_file(cls: Type[T], filename: str) -> T: """ @@ -1732,4 +1871,9 @@ def from_phonopy(cls: Type[T], data = phonopy.read_interpolation_data( path=path, summary_name=summary_name, born_name=born_name, fc_name=fc_name, fc_format=fc_format) - return cls.from_dict(data) + fc = cls.from_dict(data) + if fc.born is not None: + fc = cls.from_total_fc_with_dipole( + fc.crystal, fc.force_constants, fc.sc_matrix, fc.cell_origins, + born=fc.born, dielectric=fc.dielectric) + return fc diff --git a/euphonic/readers/phonopy.py b/euphonic/readers/phonopy.py index 30d9c9e16..e725c17b7 100644 --- a/euphonic/readers/phonopy.py +++ b/euphonic/readers/phonopy.py @@ -150,7 +150,7 @@ def _extract_phonon_data_hdf5(filename: str, with h5py.File(filename, 'r') as hdf5_file: data_dict = {} - if 'qpoint' in hdf5_file.keys(): + if 'qpoint' in hdf5_file: data_dict['qpts'] = hdf5_file['qpoint'][()] data_dict['frequencies'] = hdf5_file['frequency'][()] if read_eigenvectors: @@ -197,8 +197,10 @@ def read_phonon_data( ) -> Dict[str, Union[int, str, np.ndarray]]: """ Reads precalculated phonon mode data from a Phonopy - mesh/band/qpoints.yaml/hdf5 file and returns it in a dictionary. May - also read from phonopy.yaml for structure information. + mesh/band/qpoints.yaml/hdf5 file and returns it in a dictionary. + May also read from phonopy.yaml for structure information. The + output eigenvectors will have their phase transformed from + per atom to per cell phases. Parameters ---------- @@ -256,7 +258,7 @@ def read_phonon_data( raise ValueError((f'File format {phonon_format} of {phonon_name}' f' is not recognised')) - if read_eigenvectors and not 'eigenvectors' in phonon_dict.keys(): + if read_eigenvectors and not 'eigenvectors' in phonon_dict: raise RuntimeError((f'Eigenvectors couldn\'t be found in ' f'{phonon_pathname}, ensure --eigvecs was ' f'set when running Phonopy')) @@ -307,7 +309,7 @@ def read_phonon_data( if read_eigenvectors: # Convert Phonopy conventions to Euphonic conventions data_dict['eigenvectors'] = convert_eigenvector_phases(phonon_dict) - if 'weights' in phonon_dict.keys(): + if 'weights' in phonon_dict: data_dict['weights'] = _convert_weights(phonon_dict['weights']) return data_dict @@ -433,7 +435,7 @@ def _extract_born(born_file_obj: TextIO) -> Dict[str, Union[float, np.ndarray]]: idx0 = 0 if len(born_lines[0]) == 1: # Then this is the NAC conversion factor - born_dict['factor'] = born_lines[0][0] + born_dict['nac_factor'] = born_lines[0][0] idx0 = 1 # dielectric first line after factor @@ -516,7 +518,7 @@ def _extract_summary(filename: str, fc_extract: bool = False if fc_extract: # Get matrix to convert from primitive cell to unit cell u_to_sc_matrix = np.array(summary_object['supercell_matrix']) - if 'primitive_matrix' in summary_object.keys(): + if 'primitive_matrix' in summary_object: u_to_p_matrix = np.array(summary_object['primitive_matrix']) # Matrix to convert from primitive to supercell p_to_u_matrix = np.linalg.inv(u_to_p_matrix).transpose() @@ -547,7 +549,15 @@ def _extract_summary(filename: str, fc_extract: bool = False fc['elements']).reshape(fc['shape'] + [3,3]) except KeyError: pass - + # NAC factor may be present even if born is not in phonopy.yaml + # (born may be in separate BORN file), and the BORN file may + # not necessarily contain NAC factor, so just try reading it + # from phonopy.yaml anyway + try: + summary_dict['nac_factor'] = summary_object[ + 'phonopy']['nac_unit_conversion_factor'] + except KeyError: + pass try: summary_dict['born'] = np.array( summary_object['born_effective_charge']) @@ -627,7 +637,10 @@ def read_interpolation_data( Reads data from the phonopy summary file (default phonopy.yaml) and optionally born and force constants files. Only attempts to read from born or force constants files if these can't be found in the - summary file. + summary file. Note that the output force constants will be transformed + to a Euphonic-like shape, but if it is a polar material it will still + be the long-ranged force constants matrix (and not the short-ranged one + that Euphonic requires in the case of polar materials). Parameters ---------- @@ -698,7 +711,7 @@ def read_interpolation_data( # Only read born/dielectric if they're not in summary file and the # user has specified a Born file - dipole_keys = ['born', 'dielectric'] + dipole_keys = ['born', 'dielectric', 'nac_factor'] if (born_name is not None and len(dipole_keys & summary_dict.keys()) != len(dipole_keys)): born_pathname = os.path.join(path, born_name) @@ -706,8 +719,18 @@ def read_interpolation_data( f'attempting to read from {born_pathname}')) with open(born_pathname, 'r') as born_file: born_dict = _extract_born(born_file) - summary_dict['born'] = born_dict['born'] - summary_dict['dielectric'] = born_dict['dielectric'] + # Let BORN file take priority, but merge because the 'nac_factor' + # key may not always be present in BORN + summary_dict.update(born_dict) + # Check if born key is present, then factor is also present. It + # may not always be e.g. you can run Phonopy so that 'born', + # 'dielectric' are written to phonopy.yaml, but if NAC = .FALSE. + # 'nac_factor' will not be written. In this case raise error. + if ('born' in summary_dict + and 'nac_factor' not in summary_dict): + raise KeyError(f'nac_unit_conversion_factor could not be found in ' + f'{summary_pathname} or the BORN file (if given), so ' + f'units of the dielectric tensor cannot be determined.') # Units from summary_file ulength = summary_dict['ulength'] @@ -742,8 +765,18 @@ def read_interpolation_data( data_dict['born'] = summary_dict['born']*ureg( 'e').to(born_unit).magnitude data_dict['born_unit'] = born_unit - data_dict['dielectric'] = summary_dict['dielectric']*ureg( - 'e**2/(hartree*bohr)').to(dielectric_unit).magnitude + # Phonopy NAC conversion factor converts the following NAC + # term (eq. 75 in Gonze & Lee 1997, ignoring dimensionless + # units) + # born**2/(volume x dielectric) + # = 1/(ulength**3 x di_energy x di_length) + # to the same units as the force constants (given by ufc) + # i.e. factor*nac_units = force constants units + # So allow pint to do this unit conversion automatically + phonopy_dielectric_unit = ureg('e**2')/(ureg(ulength)**3*ureg(ufc)) + data_dict['dielectric'] = ( + summary_dict['dielectric']/summary_dict['nac_factor'] + *phonopy_dielectric_unit.to(dielectric_unit).magnitude) data_dict['dielectric_unit'] = dielectric_unit except KeyError: pass diff --git a/tests_and_analysis/test/data/force_constants/NaCl_QE_force_constants.json b/tests_and_analysis/test/data/force_constants/NaCl_QE_force_constants.json new file mode 100644 index 000000000..0cd63ed99 --- /dev/null +++ b/tests_and_analysis/test/data/force_constants/NaCl_QE_force_constants.json @@ -0,0 +1,1884 @@ +{ + "__euphonic_class__": "ForceConstants", + "__euphonic_version__": "1.0.0+7.g0c6f8d2.dirty", + "born": [ + [ + [ + 1.105385, + -0.0, + -0.0 + ], + [ + -0.0, + 1.105385, + 0.0 + ], + [ + 0.0, + 0.0, + 1.105385 + ] + ], + [ + [ + -1.105385, + 0.0, + 0.0 + ], + [ + 0.0, + -1.105385, + -0.0 + ], + [ + 0.0, + 0.0, + -1.105385 + ] + ] + ], + "born_unit": "elementary_charge", + "cell_origins": 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b/tests_and_analysis/test/data/force_constants/NaCl_prim_force_constants.json @@ -1,4 +1,6 @@ { + "__euphonic_class__": "ForceConstants", + "__euphonic_version__": "1.0.0+4.ga8d0b24.dirty", "born": [ [ [ @@ -223,17 +225,17 @@ "cell_vectors": [ [ 0.0, - 2.845150738087836, - 2.845150738087836 + 2.8451507380878343, + 2.8451507380878343 ], [ - 2.845150738087836, + 2.8451507380878343, 0.0, - 2.845150738087836 + 2.8451507380878343 ], [ - 2.845150738087836, - 2.845150738087836, + 2.8451507380878343, + 2.8451507380878343, 0.0 ] ], @@ -242,1621 +244,1621 @@ }, "dielectric": [ [ - 2.43533967, + 2.435279713033739, 0.0, 0.0 ], [ 0.0, - 2.43533967, + 2.435279713033739, 0.0 ], [ 0.0, 0.0, - 2.43533967 + 2.435279713033739 ] ], "dielectric_unit": "elementary_charge ** 2 / bohr / hartree", "force_constants": [ [ [ - 0.018587286551893036, - -0.0, - -0.0, - 8.468861854197481e-05, - 0.0004394608136844878, - 0.0004394608136844878 + 0.018791557469726636, + -3.760728543291489e-19, + 1.1387393254263859e-21, + 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symmetry_tolerance: 1.00000e-05 + configuration: + atom_name: "Na Cl" + dim: "2 2 2" + qpoints: ".TRUE." + force_constants: "READ" + eigenvectors: ".TRUE." + include_all: ".TRUE." + nac: ".FALSE." + hdf5: ".true." + +physical_unit: + atomic_mass: "AMU" + length: "Angstrom" + force_constants: "eV/Angstrom^2" + +supercell_matrix: +- [ 2, 0, 0 ] +- [ 0, 2, 0 ] +- [ 0, 0, 2 ] + +space_group: + type: "Fm-3m" + number: 225 + Hall_symbol: "-F 4 2 3" + +primitive_cell: + lattice: + - [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a + - [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # c + points: + - symbol: Na # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + - symbol: Na # 2 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 22.989769 + - symbol: Na # 3 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 22.989769 + - symbol: Na # 4 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 22.989769 + - symbol: Cl # 5 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 35.453000 + - symbol: Cl # 6 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 35.453000 + - symbol: Cl # 7 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 35.453000 + - symbol: Cl # 8 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 35.453000 + reciprocal_lattice: # without 2pi + - [ 0.175737613233118, 0.000000000000000, 0.000000000000000 ] # a* + - [ 0.000000000000000, 0.175737613233118, 0.000000000000000 ] # b* + - [ 0.000000000000000, 0.000000000000000, 0.175737613233118 ] # c* + +unit_cell: + lattice: + - [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a + - [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # c + points: + - symbol: Na # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 2 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 2 + - symbol: Na # 3 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 3 + - symbol: Na # 4 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 4 + - symbol: Cl # 5 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 5 + - symbol: Cl # 6 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 6 + - symbol: Cl # 7 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 7 + - symbol: Cl # 8 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 8 + +supercell: + lattice: + - [ 11.380602952351342, 0.000000000000000, 0.000000000000000 ] # a + - [ 0.000000000000000, 11.380602952351342, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 11.380602952351342 ] # c + points: + - symbol: Na # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 2 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 3 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 4 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 5 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 6 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 7 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 8 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 9 + coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 10 + coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 11 + coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 12 + coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 13 + coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 14 + coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 15 + coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 16 + coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 17 + coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 18 + coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 19 + coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 20 + coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 21 + coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 22 + coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 23 + coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 24 + coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 25 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 26 + coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 27 + coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 28 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 29 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 30 + coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 31 + coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 32 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Cl # 33 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 34 + coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 35 + coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 36 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 37 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 38 + coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 39 + coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 40 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 41 + coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 42 + coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 43 + coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 44 + coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 45 + coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 46 + coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 47 + coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 48 + coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 49 + coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 50 + coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 51 + coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 52 + coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 53 + coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 54 + coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 55 + coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 56 + coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 57 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 58 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 59 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 60 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 61 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 62 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 63 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 64 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 57 diff --git a/tests_and_analysis/test/data/phonopy_files/NaCl/phonopy_nofc_noborn_wrongfactor.yaml b/tests_and_analysis/test/data/phonopy_files/NaCl/phonopy_nofc_noborn_wrongfactor.yaml new file mode 100644 index 000000000..0ba86e5ef --- /dev/null +++ b/tests_and_analysis/test/data/phonopy_files/NaCl/phonopy_nofc_noborn_wrongfactor.yaml @@ -0,0 +1,366 @@ +phonopy: + version: 2.4.2 + frequency_unit_conversion_factor: 15.633302 + symmetry_tolerance: 1.00000e-05 + nac_unit_conversion_factor: 20.000000 + configuration: + atom_name: "Na Cl" + dim: "2 2 2" + qpoints: ".TRUE." + force_constants: "READ" + eigenvectors: ".TRUE." + include_all: ".TRUE." + nac: ".TRUE." + hdf5: ".true." + +physical_unit: + atomic_mass: "AMU" + length: "Angstrom" + force_constants: "eV/Angstrom^2" + +supercell_matrix: +- [ 2, 0, 0 ] +- [ 0, 2, 0 ] +- [ 0, 0, 2 ] + +space_group: + type: "Fm-3m" + number: 225 + Hall_symbol: "-F 4 2 3" + +primitive_cell: + lattice: + - [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a + - [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # c + points: + - symbol: Na # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + - symbol: Na # 2 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 22.989769 + - symbol: Na # 3 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 22.989769 + - symbol: Na # 4 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 22.989769 + - symbol: Cl # 5 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 35.453000 + - symbol: Cl # 6 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 35.453000 + - symbol: Cl # 7 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 35.453000 + - symbol: Cl # 8 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 35.453000 + reciprocal_lattice: # without 2pi + - [ 0.175737613233118, 0.000000000000000, 0.000000000000000 ] # a* + - [ 0.000000000000000, 0.175737613233118, 0.000000000000000 ] # b* + - [ 0.000000000000000, 0.000000000000000, 0.175737613233118 ] # c* + +unit_cell: + lattice: + - [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a + - [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # c + points: + - symbol: Na # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 2 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 2 + - symbol: Na # 3 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 3 + - symbol: Na # 4 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 4 + - symbol: Cl # 5 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 5 + - symbol: Cl # 6 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 6 + - symbol: Cl # 7 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 7 + - symbol: Cl # 8 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 8 + +supercell: + lattice: + - [ 11.380602952351342, 0.000000000000000, 0.000000000000000 ] # a + - [ 0.000000000000000, 11.380602952351342, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 11.380602952351342 ] # c + points: + - symbol: Na # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 2 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 3 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 4 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 5 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 6 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 7 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 8 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 9 + coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 10 + coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 11 + coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 12 + coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 13 + coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 14 + coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 15 + coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 16 + coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 9 + - symbol: Na # 17 + coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 18 + coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 19 + coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 20 + coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 21 + coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 22 + coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 23 + coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 24 + coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 17 + - symbol: Na # 25 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 26 + coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 27 + coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 28 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 29 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 30 + coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 31 + coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Na # 32 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 25 + - symbol: Cl # 33 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 34 + coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 35 + coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 36 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 37 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 38 + coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 39 + coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 40 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 33 + - symbol: Cl # 41 + coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 42 + coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 43 + coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 44 + coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 45 + coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 46 + coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 47 + coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 48 + coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 41 + - symbol: Cl # 49 + coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 50 + coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 51 + coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 52 + coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 53 + coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 54 + coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 55 + coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 56 + coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 49 + - symbol: Cl # 57 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 58 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 59 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 60 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 61 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 62 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 63 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 57 + - symbol: Cl # 64 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] + mass: 35.453000 + reduced_to: 57 diff --git a/tests_and_analysis/test/data/phonopy_files/NaCl_QE/phonopy.yaml b/tests_and_analysis/test/data/phonopy_files/NaCl_QE/phonopy.yaml new file mode 100644 index 000000000..aab1e4332 --- /dev/null +++ b/tests_and_analysis/test/data/phonopy_files/NaCl_QE/phonopy.yaml @@ -0,0 +1,1023 @@ +phonopy: + version: 2.15.1 + calculator: qe + frequency_unit_conversion_factor: 108.970772 + symmetry_tolerance: 1.00000e-05 + nac_unit_conversion_factor: 2.000000 + configuration: + dim: "2 2 2" + primitive_axis: "0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0" + band: "0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5" + nac: ".TRUE." + include_all: ".TRUE." + cell_filename: "NaCl.in" + calculator: "qe" + +physical_unit: + atomic_mass: "AMU" + length: "au" + force_constants: "Ry/au^2" + +space_group: + type: "Fm-3m" + number: 225 + Hall_symbol: "-F 4 2 3" + +primitive_matrix: +- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] +- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] +- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + +supercell_matrix: +- [ 2, 0, 0 ] +- [ 0, 2, 0 ] +- [ 0, 0, 2 ] + +primitive_cell: + lattice: + - [ 0.000000000000000, 5.376555713610800, 5.376555713610800 ] # a + - [ 5.376555713610800, 0.000000000000000, 5.376555713610800 ] # b + - [ 5.376555713610800, 5.376555713610800, 0.000000000000000 ] # c + points: + - symbol: Na # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + - symbol: Cl # 2 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 35.453000 + reciprocal_lattice: # without 2pi + - [ -0.092996339410051, 0.092996339410051, 0.092996339410051 ] # a* + - [ 0.092996339410051, -0.092996339410051, 0.092996339410051 ] # b* + - [ 0.092996339410051, 0.092996339410051, -0.092996339410051 ] # c* + +unit_cell: + lattice: + - [ 10.753111427221601, 0.000000000000000, 0.000000000000000 ] # a + - [ 0.000000000000000, 10.753111427221601, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 10.753111427221601 ] # c + points: + - symbol: Na # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 2 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 3 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 4 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Cl # 5 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 5 + - symbol: Cl # 6 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 5 + - symbol: Cl # 7 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 35.453000 + reduced_to: 5 + - symbol: Cl # 8 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 35.453000 + reduced_to: 5 + +supercell: + lattice: + - [ 21.506222854443202, 0.000000000000000, 0.000000000000000 ] # a + - [ 0.000000000000000, 21.506222854443202, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 21.506222854443202 ] # c + points: + - symbol: Na # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 2 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 3 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 4 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 5 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 6 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 7 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 8 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 9 + coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 10 + coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 11 + coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 12 + coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 13 + coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 14 + coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 15 + coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 16 + coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 17 + coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 18 + coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 19 + coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 20 + coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] + mass: 22.989769 + reduced_to: 1 + - symbol: Na # 21 + coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] + 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-0.000000000000000 ] + - [ -0.000000000000000, -0.003524985000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.003524985000000 ] + - # (1, 42) + - [ -0.009452235000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.003524985000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.003524985000000 ] + - # (1, 43) + - [ -0.000101485000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.001906515000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000335985000000 ] + - # (1, 44) + - [ -0.000101485000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.001906515000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000335985000000 ] + - # (1, 45) + - [ -0.000101485000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000335985000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.001906515000000 ] + - # (1, 46) + - [ -0.000101485000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000335985000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.001906515000000 ] + - # (1, 47) + - [ -0.000013485000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000369015000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.000369015000000 ] + - # (1, 48) + - [ -0.000013485000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000369015000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.000369015000000 ] + - # (1, 49) + - [ -0.003524985000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.009452235000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.003524985000000 ] + - # (1, 50) + - [ 0.001906515000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000101485000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000335985000000 ] + - # (1, 51) + - [ -0.003524985000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.009452235000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.003524985000000 ] + - # (1, 52) + - [ 0.001906515000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000101485000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000335985000000 ] + - # (1, 53) + - [ -0.000335985000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000101485000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.001906515000000 ] + - # (1, 54) + - [ 0.000369015000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000013485000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.000369015000000 ] + - # (1, 55) + - [ -0.000335985000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000101485000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.001906515000000 ] + - # (1, 56) + - [ 0.000369015000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000013485000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.000369015000000 ] + - # (1, 57) + - [ -0.003524985000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.003524985000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.009452235000000 ] + - # (1, 58) + - [ 0.001906515000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000335985000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000101485000000 ] + - # (1, 59) + - [ -0.000335985000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.001906515000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000101485000000 ] + - # (1, 60) + - [ 0.000369015000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000369015000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000013485000000 ] + - # (1, 61) + - [ -0.003524985000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.003524985000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.009452235000000 ] + - # (1, 62) + - [ 0.001906515000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000335985000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000101485000000 ] + - # (1, 63) + - [ -0.000335985000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.001906515000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000101485000000 ] + - # (1, 64) + - [ 0.000369015000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000369015000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000013485000000 ] + - # (2, 1) + - [ 0.000177210000000, 0.000883750000000, 0.000883750000000 ] + - [ 0.000883750000000, 0.000177210000000, 0.000883750000000 ] + - [ 0.000883750000000, 0.000883750000000, 0.000177210000000 ] + - # (2, 2) + - [ 0.000177210000000, -0.000883750000000, -0.000883750000000 ] + - [ -0.000883750000000, 0.000177210000000, 0.000883750000000 ] + - [ -0.000883750000000, 0.000883750000000, 0.000177210000000 ] + - # (2, 3) + - [ 0.000177210000000, -0.000883750000000, 0.000883750000000 ] + - [ -0.000883750000000, 0.000177210000000, -0.000883750000000 ] + - [ 0.000883750000000, -0.000883750000000, 0.000177210000000 ] + - # (2, 4) + - [ 0.000177210000000, 0.000883750000000, -0.000883750000000 ] + - [ 0.000883750000000, 0.000177210000000, -0.000883750000000 ] + - [ -0.000883750000000, -0.000883750000000, 0.000177210000000 ] + - # (2, 5) + - [ 0.000177210000000, 0.000883750000000, -0.000883750000000 ] + - [ 0.000883750000000, 0.000177210000000, -0.000883750000000 ] + - [ -0.000883750000000, -0.000883750000000, 0.000177210000000 ] + - # (2, 6) + - [ 0.000177210000000, -0.000883750000000, 0.000883750000000 ] + - [ -0.000883750000000, 0.000177210000000, -0.000883750000000 ] + - [ 0.000883750000000, -0.000883750000000, 0.000177210000000 ] + - # (2, 7) + - [ 0.000177210000000, -0.000883750000000, -0.000883750000000 ] + - [ -0.000883750000000, 0.000177210000000, 0.000883750000000 ] + - [ -0.000883750000000, 0.000883750000000, 0.000177210000000 ] + - # (2, 8) + - [ 0.000177210000000, 0.000883750000000, 0.000883750000000 ] + - [ 0.000883750000000, 0.000177210000000, 0.000883750000000 ] + - [ 0.000883750000000, 0.000883750000000, 0.000177210000000 ] + - # (2, 9) + - [ -0.009475290000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.003539540000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.003539540000000 ] + - # (2, 10) + - [ -0.009475290000000, -0.000000000000000, -0.000000000000000 ] + - [ 0.000000000000000, -0.003539540000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.003539540000000 ] + - # (2, 11) + - [ -0.000082290000000, -0.000000000000000, -0.000000000000000 ] + - [ 0.000000000000000, 0.002016460000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000398040000000 ] + - # (2, 12) + - [ -0.000082290000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.002016460000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000398040000000 ] + - # (2, 13) + - [ -0.000082290000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000398040000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.002016460000000 ] + - # (2, 14) + - [ -0.000082290000000, -0.000000000000000, -0.000000000000000 ] + - [ 0.000000000000000, -0.000398040000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.002016460000000 ] + - # (2, 15) + - [ 0.000081960000000, -0.000000000000000, -0.000000000000000 ] + - [ 0.000000000000000, 0.000480460000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.000480460000000 ] + - # (2, 16) + - [ 0.000081960000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000480460000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.000480460000000 ] + - # (2, 17) + - [ -0.003539540000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.009475290000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.003539540000000 ] + - # (2, 18) + - [ 0.002016460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000082290000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000398040000000 ] + - # (2, 19) + - [ -0.003539540000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.009475290000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.003539540000000 ] + - # (2, 20) + - [ 0.002016460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000082290000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000398040000000 ] + - # (2, 21) + - [ -0.000398040000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000082290000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.002016460000000 ] + - # (2, 22) + - [ 0.000480460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000081960000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.000480460000000 ] + - # (2, 23) + - [ -0.000398040000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000082290000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.002016460000000 ] + - # (2, 24) + - [ 0.000480460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000081960000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.000480460000000 ] + - # (2, 25) + - [ -0.003539540000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.003539540000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.009475290000000 ] + - # (2, 26) + - [ 0.002016460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000398040000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000082290000000 ] + - # (2, 27) + - [ -0.000398040000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.002016460000000, 0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000082290000000 ] + - # (2, 28) + - [ 0.000480460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000480460000000, 0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.000081960000000 ] + - # (2, 29) + - [ -0.003539540000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.003539540000000, 0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.009475290000000 ] + - # (2, 30) + - [ 0.002016460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000398040000000, 0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000082290000000 ] + - # (2, 31) + - [ -0.000398040000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.002016460000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000082290000000 ] + - # (2, 32) + - [ 0.000480460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000480460000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.000081960000000 ] + - # (2, 33) + - [ 0.045922460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.045922460000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.045922460000000 ] + - # (2, 34) + - [ -0.002813540000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.001121460000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.001121460000000 ] + - # (2, 35) + - [ 0.001121460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.002813540000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.001121460000000 ] + - # (2, 36) + - [ -0.001353040000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.001353040000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.000356460000000 ] + - # (2, 37) + - [ 0.001121460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.001121460000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.002813540000000 ] + - # (2, 38) + - [ -0.001353040000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000356460000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.001353040000000 ] + - # (2, 39) + - [ 0.000356460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.001353040000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.001353040000000 ] + - # (2, 40) + - [ -0.000444540000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000444540000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.000444540000000 ] + - # (2, 41) + - [ 0.001729460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.002792040000000, -0.004290500000000 ] + - [ -0.000000000000000, -0.004290500000000, -0.002792040000000 ] + - # (2, 42) + - [ -0.001033540000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000056960000000, -0.000433250000000 ] + - [ -0.000000000000000, -0.000433250000000, 0.000056960000000 ] + - # (2, 43) + - [ 0.001729460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.002792040000000, 0.004290500000000 ] + - [ -0.000000000000000, 0.004290500000000, -0.002792040000000 ] + - # (2, 44) + - [ -0.001033540000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000056960000000, 0.000433250000000 ] + - [ -0.000000000000000, 0.000433250000000, 0.000056960000000 ] + - # (2, 45) + - [ 0.001729460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.002792040000000, 0.004290500000000 ] + - [ -0.000000000000000, 0.004290500000000, -0.002792040000000 ] + - # (2, 46) + - [ -0.001033540000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000056960000000, 0.000433250000000 ] + - [ -0.000000000000000, 0.000433250000000, 0.000056960000000 ] + - # (2, 47) + - [ 0.001729460000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.002792040000000, -0.004290500000000 ] + - [ -0.000000000000000, -0.004290500000000, -0.002792040000000 ] + - # (2, 48) + - [ -0.001033540000000, -0.000000000000000, -0.000000000000000 ] + - [ -0.000000000000000, 0.000056960000000, -0.000433250000000 ] + - [ -0.000000000000000, -0.000433250000000, 0.000056960000000 ] + - # (2, 49) + - [ -0.002792040000000, -0.000000000000000, -0.004290500000000 ] + - [ -0.000000000000000, 0.001729460000000, -0.000000000000000 ] + - [ -0.004290500000000, -0.000000000000000, -0.002792040000000 ] + - # (2, 50) + - [ -0.002792040000000, -0.000000000000000, 0.004290500000000 ] + - [ -0.000000000000000, 0.001729460000000, -0.000000000000000 ] + - [ 0.004290500000000, -0.000000000000000, -0.002792040000000 ] + - # (2, 51) + - [ 0.000056960000000, -0.000000000000000, -0.000433250000000 ] + - [ 0.000000000000000, -0.001033540000000, 0.000000000000000 ] + - [ -0.000433250000000, -0.000000000000000, 0.000056960000000 ] + - # (2, 52) + - [ 0.000056960000000, -0.000000000000000, 0.000433250000000 ] + - [ -0.000000000000000, -0.001033540000000, 0.000000000000000 ] + - [ 0.000433250000000, -0.000000000000000, 0.000056960000000 ] + - # (2, 53) + - [ -0.002792040000000, -0.000000000000000, 0.004290500000000 ] + - [ -0.000000000000000, 0.001729460000000, -0.000000000000000 ] + - [ 0.004290500000000, -0.000000000000000, -0.002792040000000 ] + - # (2, 54) + - [ -0.002792040000000, -0.000000000000000, -0.004290500000000 ] + - [ -0.000000000000000, 0.001729460000000, -0.000000000000000 ] + - [ -0.004290500000000, -0.000000000000000, -0.002792040000000 ] + - # (2, 55) + - [ 0.000056960000000, -0.000000000000000, 0.000433250000000 ] + - [ 0.000000000000000, -0.001033540000000, -0.000000000000000 ] + - [ 0.000433250000000, -0.000000000000000, 0.000056960000000 ] + - # (2, 56) + - [ 0.000056960000000, -0.000000000000000, -0.000433250000000 ] + - [ -0.000000000000000, -0.001033540000000, -0.000000000000000 ] + - [ -0.000433250000000, -0.000000000000000, 0.000056960000000 ] + - # (2, 57) + - [ -0.002792040000000, -0.004290500000000, -0.000000000000000 ] + - [ -0.004290500000000, -0.002792040000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.001729460000000 ] + - # (2, 58) + - [ -0.002792040000000, 0.004290500000000, -0.000000000000000 ] + - [ 0.004290500000000, -0.002792040000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.001729460000000 ] + - # (2, 59) + - [ -0.002792040000000, 0.004290500000000, -0.000000000000000 ] + - [ 0.004290500000000, -0.002792040000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.001729460000000 ] + - # (2, 60) + - [ -0.002792040000000, -0.004290500000000, -0.000000000000000 ] + - [ -0.004290500000000, -0.002792040000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, 0.001729460000000 ] + - # (2, 61) + - [ 0.000056960000000, -0.000433250000000, -0.000000000000000 ] + - [ -0.000433250000000, 0.000056960000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.001033540000000 ] + - # (2, 62) + - [ 0.000056960000000, 0.000433250000000, -0.000000000000000 ] + - [ 0.000433250000000, 0.000056960000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.001033540000000 ] + - # (2, 63) + - [ 0.000056960000000, 0.000433250000000, -0.000000000000000 ] + - [ 0.000433250000000, 0.000056960000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.001033540000000 ] + - # (2, 64) + - [ 0.000056960000000, -0.000433250000000, -0.000000000000000 ] + - [ -0.000433250000000, 0.000056960000000, -0.000000000000000 ] + - [ -0.000000000000000, -0.000000000000000, -0.001033540000000 ] \ No newline at end of file diff --git a/tests_and_analysis/test/data/phonopy_files/NaCl_prim/phonopy_nacl.yaml b/tests_and_analysis/test/data/phonopy_files/NaCl_prim/phonopy_nacl.yaml index 1c578584e..976d2f199 100644 --- a/tests_and_analysis/test/data/phonopy_files/NaCl_prim/phonopy_nacl.yaml +++ b/tests_and_analysis/test/data/phonopy_files/NaCl_prim/phonopy_nacl.yaml @@ -2,6 +2,7 @@ phonopy: version: 2.5.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 + nac_unit_conversion_factor: 14.400000 configuration: atom_name: "Na Cl" dim: "2 2 2" @@ -10,7 +11,7 @@ phonopy: band_points: "101" eigenvectors: ".TRUE." include_all: ".TRUE." - nac: ".FALSE." + nac: ".TRUE." write_force_constants: ".true." writefc_format: "hdf5" diff --git a/tests_and_analysis/test/data/qpoint_phonon_modes/NaCl/NaCl_reciprocal_qpoint_phonon_modes.json b/tests_and_analysis/test/data/qpoint_phonon_modes/NaCl/NaCl_reciprocal_qpoint_phonon_modes.json index a364e3c21..e255f6303 100644 --- a/tests_and_analysis/test/data/qpoint_phonon_modes/NaCl/NaCl_reciprocal_qpoint_phonon_modes.json +++ b/tests_and_analysis/test/data/qpoint_phonon_modes/NaCl/NaCl_reciprocal_qpoint_phonon_modes.json @@ -1,4 +1,6 @@ { + "__euphonic_class__": "QpointPhononModes", + "__euphonic_version__": "1.0.0+6.g264f9f8.dirty", "crystal": { "atom_mass": [ 22.989769, @@ -88,113 +90,113 @@ [ [ [ - 0.23290216566801256, - 1.5654040421020326e-09 + -0.2413601454821212, + -4.0210544278135766e-10 ], [ - -0.22000131358837155, - 1.1014819445176378e-09 + 0.20517789913123227, + 3.961576686900939e-10 ], [ - -2.0037612516625743e-11, - -8.092085309427698e-26 + -8.538275567007155e-12, + 1.5932875210096669e-25 ] ], [ [ - 0.23290216566801247, - 1.5654040421025986e-09 + -0.2413601454821215, + -4.021054427812637e-10 ], [ - -0.22000131358837133, - 1.1014819445177017e-09 + 0.2051778991312321, + 3.9615766869007675e-10 ], [ - -2.003768360168524e-11, - -4.42106344395848e-25 + -8.538409532994247e-12, + 1.5036111535858723e-25 ] ], [ [ - 0.23290216566801275, - 1.5654040421024172e-09 + -0.24136014548212115, + 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2636.2725465228177, 0.0, 0.0, 0.0, - 1917.8879330423313, 0.0, + 3129.060819084474, + 5536.522442408581, 0.0, + 2792.9492461652444, 0.0, 0.0, 0.0, 0.0, + 2640.33724859872, + 5012.0244627653765, + 2034.6579290153252, 0.0, - 1683.9410287250403, 0.0, 0.0, 0.0, 0.0, 0.0, + 4821.446769865602, 0.0, + 2984.925255810241, + 1955.2205196056348, 0.0, 0.0, - 1685.7698073053998, 0.0, + 1450.6069316936123, 0.0, + 3539.6843044173115, + 8810.45979850341, 0.0, 0.0, + 2914.9023687247545, 0.0, + 1758.671519497753, + 2101.4726326788805, 0.0, - 2035.8427604187607, + 2025.604248634057, 0.0, 0.0, + 1875.1400328876978, + 2526.748952957426, + 5052.015119022975, + 3963.546295148261, + 1947.764777176599, 0.0, + 4093.7707724422953, + 2063.689599099172, 0.0, - 3035.6920322264073, 0.0, - 1405.1457364208482, - 3452.5661920260395, 0.0, + 3664.08091042234, + 5330.389260439801, + 5314.62552509267, + 2442.4123878205946, + 3358.398658615306, 0.0, 0.0, 0.0, + 1827.8750031962281, 0.0, - 1791.8149301952917, 0.0, 0.0, + 299.5511709828899, 0.0, 0.0, 0.0, - 2388.3765705510355, 0.0, + 1492.3830660474266, + 81.03375700450947, 0.0, 0.0, 0.0, + 1652.3064129837, 0.0, - 220.9025136267934, 0.0, 0.0, 0.0, @@ -3686,21 +3690,17 @@ 0.0, 0.0, 0.0, + 1583.187689892126, 0.0, - 1594.3498825432878, 0.0, 0.0, 0.0, 0.0, 0.0, - 1736.126668979274, - 4600.987157770318, - 0.0, - 0.0, - 0.0, 0.0, 0.0, 0.0, + 1687.104887594552, 0.0, 0.0, 0.0, @@ -3724,8 +3724,8 @@ ], "data_2": [ 0.0, - 0.0, - 1759.3272252369845 + 4821.446769865602, + 89.61614721609196 ] }, "NaCl_prim phonopy_nacl.yaml --temperature=1000 --weights=coherent --npts=10 --npts-min=10 --q-spacing=1": { diff --git a/tests_and_analysis/test/euphonic_test/test_force_constants.py b/tests_and_analysis/test/euphonic_test/test_force_constants.py index 9c91001af..f11a64df0 100644 --- a/tests_and_analysis/test/euphonic_test/test_force_constants.py +++ b/tests_and_analysis/test/euphonic_test/test_force_constants.py @@ -119,20 +119,14 @@ def get_fc(material): def check_force_constants( - actual_force_constants, expected_force_constants): + actual_force_constants, expected_force_constants, + fc_atol=np.finfo(np.float64).eps): check_crystal(actual_force_constants.crystal, expected_force_constants.crystal) assert (actual_force_constants.n_cells_in_sc == expected_force_constants.n_cells_in_sc) - npt.assert_allclose( - actual_force_constants.force_constants.magnitude, - expected_force_constants.force_constants.magnitude, - atol=np.finfo(np.float64).eps) - assert (actual_force_constants.force_constants.units - == expected_force_constants.force_constants.units) - npt.assert_array_equal( actual_force_constants.sc_matrix, expected_force_constants.sc_matrix) @@ -160,6 +154,14 @@ def check_force_constants( assert (actual_force_constants.dielectric.units == expected_force_constants.dielectric.units) + npt.assert_allclose( + actual_force_constants.force_constants.magnitude, + expected_force_constants.force_constants.magnitude, + atol=fc_atol) + assert (actual_force_constants.force_constants.units + == expected_force_constants.force_constants.units) + + class TestForceConstantsCreation: @@ -196,6 +198,17 @@ def test_create_from_dict(self, material): fc = ForceConstants.from_dict(expected_fc.to_dict()) check_force_constants(fc, expected_fc) + @pytest.mark.parametrize('total_fc_with_dipole_json, expected_fc_json', + [('NaCl_total_with_dipole', 'NaCl')]) + def test_create_from_total_fc_with_dipole( + self, total_fc_with_dipole_json, expected_fc_json): + expected_fc = get_expected_fc(expected_fc_json) + fc = get_fc(total_fc_with_dipole_json) + fc = ForceConstants.from_total_fc_with_dipole( + fc.crystal, fc.force_constants, fc.sc_matrix, fc.cell_origins, + fc.born, fc.dielectric) + check_force_constants(fc, expected_fc, fc_atol=2e-7) + @pytest.mark.phonopy_reader @pytest.mark.parametrize('material, phonopy_args', [ # Test all combinations of reading from .yaml with/without force @@ -224,6 +237,10 @@ def test_create_from_dict(self, material): ('NaCl', {'summary_name': 'phonopy_nofc_noborn.yaml', 'fc_name': 'FORCE_CONSTANTS_nacl', 'born_name': 'BORN_nacl_nofactor'}), + # Test that NAC factor in BORN file takes priority + ('NaCl', {'summary_name': 'phonopy_nofc_noborn_wrongfactor.yaml', + 'fc_name': 'FORCE_CONSTANTS_nacl', + 'born_name': 'BORN_nacl'}), # Explicitly test the default behaviour (if fcs aren't found # in phonopy.yaml they should be read from FORCE_CONSTANTS. BORN # is not read by default as it is not required, so it is difficult @@ -233,6 +250,8 @@ def test_create_from_dict(self, material): # again to avoid false positives ('NaCl_default', {}), ('NaCl_prim', {'summary_name': 'phonopy_nacl.yaml'}), + # Test NaCl with different nac_factor (2.0 with QE) + ('NaCl_QE', {}), ('CaHgO2', {'summary_name': 'phonopy_au_units.yaml'}), ('CaHgO2', {'summary_name': 'mp-7041-20180417.yaml'}), ('CaHgO2', {'summary_name': 'phonopy_fullfc.yaml'}), @@ -322,6 +341,17 @@ def test_create_from_phonopy_with_bad_inputs_raises_err( with pytest.raises(err): ForceConstants.from_phonopy(**phonopy_args) + @pytest.mark.phonopy_reader + @pytest.mark.parametrize('material, phonopy_args', [ + ('NaCl', {'summary_name': 'phonopy_nofc_noborn_nofactor.yaml', + 'fc_name': 'FORCE_CONSTANTS_nacl', + 'born_name': 'BORN_nacl_nofactor'})]) + def test_create_from_phonopy_with_no_factor_raises_err( + self, material, phonopy_args): + phonopy_args['path'] = get_phonopy_path(material) + with pytest.raises(KeyError): + ForceConstants.from_phonopy(**phonopy_args) + def test_create_from_castep_with_no_fc_raises_runtime_error(self): with pytest.raises(RuntimeError): ForceConstants.from_castep( diff --git a/tests_and_analysis/test/euphonic_test/test_util.py b/tests_and_analysis/test/euphonic_test/test_util.py index f9a20dfd8..4bf90a3ed 100644 --- a/tests_and_analysis/test/euphonic_test/test_util.py +++ b/tests_and_analysis/test/euphonic_test/test_util.py @@ -128,7 +128,7 @@ class TestConvertFcPhases: @pytest.mark.parametrize(('fc, atom_r, sc_atom_r, uc_to_sc_idx, ' 'sc_to_uc_idx, sc_matrix, expected_fc'), [ (*get_data_from_json('NaCl_convert_full_fc_data.json'), - get_fc('NaCl')), + get_fc('NaCl_total_with_dipole')), (*get_data_from_json('CaHgO2_convert_fc_data.json'), get_fc('CaHgO2'))]) def test_convert_fc_phases(self, fc, atom_r, sc_atom_r, uc_to_sc_idx, @@ -179,4 +179,3 @@ def test_small_tolerance_raises_runtime_error(self): _, _ = convert_fc_phases( fc.magnitude, atom_r, sc_atom_r, uc_to_sc_idx, sc_to_uc_idx, sc_matrix, cell_origins_tol=1e-8) - diff --git a/tests_and_analysis/test/script_tests/test_dispersion.py b/tests_and_analysis/test/script_tests/test_dispersion.py index 08b401912..7f480f3d0 100644 --- a/tests_and_analysis/test/script_tests/test_dispersion.py +++ b/tests_and_analysis/test/script_tests/test_dispersion.py @@ -147,7 +147,9 @@ def test_regenerate_disp_data(_): except FileNotFoundError: json_data = {} - for disp_param in disp_params: + all_disp_params = (disp_params + + disp_params_from_phonopy) + for disp_param in all_disp_params: # Generate current figure for us to retrieve with gcf euphonic.cli.dispersion.main(disp_param)