diff --git a/pymatgen/io/phonopy.py b/pymatgen/io/phonopy.py index 8de78b25397..290721e3739 100644 --- a/pymatgen/io/phonopy.py +++ b/pymatgen/io/phonopy.py @@ -5,10 +5,12 @@ """ Module for interfacing with phonopy, see https://atztogo.github.io/phonopy/ """ +from typing import Dict, List, Any import numpy as np from monty.dev import requires from monty.serialization import loadfn +from scipy.interpolate import InterpolatedUnivariateSpline from pymatgen.core import Lattice, Structure from pymatgen.phonon.bandstructure import ( @@ -16,6 +18,7 @@ PhononBandStructureSymmLine, ) from pymatgen.phonon.dos import CompletePhononDos, PhononDos +from pymatgen.phonon.gruneisen import GruneisenParameter, GruneisenPhononBandStructureSymmLine from pymatgen.symmetry.bandstructure import HighSymmKpath try: @@ -24,9 +27,11 @@ from phonopy.structure.atoms import PhonopyAtoms except ImportError: Phonopy = None + write_disp_yaml = None + PhonopyAtoms = None -@requires(Phonopy, "phonopy not installed!") +@requires(Phonopy, "phonopy not installed!") # type: ignore def get_pmg_structure(phonopy_structure): """ Convert a PhonopyAtoms object to pymatgen Structure object. @@ -51,7 +56,7 @@ def get_pmg_structure(phonopy_structure): ) -@requires(Phonopy, "phonopy not installed!") +@requires(Phonopy, "phonopy not installed!") # type: ignore def get_phonopy_structure(pmg_structure): """ Convert a pymatgen Structure object to a PhonopyAtoms object. @@ -430,3 +435,246 @@ def get_phonon_band_structure_symm_line_from_fc( labels_dict = {a: k for a, k in zip(labels, kpoints) if a != ""} return PhononBandStructureSymmLine(kpoints, frequencies, structure.lattice, labels_dict=labels_dict) + + +def get_gruneisenparameter(gruneisen_path, structure=None, structure_path=None) -> GruneisenParameter: + """ + Get Gruneisen object from gruneisen.yaml file, as obtained from phonopy (Frequencies in THz!). + The order is structure > structure path > structure from gruneisen dict. + Newer versions of phonopy include the structure in the yaml file, + the structure/structure_path is kept for compatibility. + + Args: + gruneisen_path: Path to gruneisen.yaml file (frequencies have to be in THz!) + structure: pymatgen Structure object + structure_path: path to structure in a file (e.g., POSCAR) + + Returns: GruneisenParameter object + + """ + + gruneisen_dict = loadfn(gruneisen_path) + + if structure_path and structure is None: + structure = Structure.from_file(structure_path) + else: + try: + structure = get_structure_from_dict(gruneisen_dict) + except ValueError: + raise ValueError("\nPlease provide a structure.\n") + + qpts, multiplicities, frequencies, gruneisen = ([] for _ in range(4)) + phonopy_labels_dict = {} + + for p in gruneisen_dict["phonon"]: + q = p["q-position"] + qpts.append(q) + if "multiplicity" in p: + m = p["multiplicity"] + else: + m = 1 + multiplicities.append(m) + bands, gruneisenband = ([] for _ in range(2)) + for b in p["band"]: + bands.append(b["frequency"]) + if "gruneisen" in b: + gruneisenband.append(b["gruneisen"]) + frequencies.append(bands) + gruneisen.append(gruneisenband) + if "label" in p: + phonopy_labels_dict[p["label"]] = p["q-position"] + + qpts_np = np.array(qpts) + multiplicities_np = np.array(multiplicities) + # transpose to match the convention in PhononBandStructure + frequencies_np = np.transpose(frequencies) + gruneisen_np = np.transpose(gruneisen) + + return GruneisenParameter( + gruneisen=gruneisen_np, + qpoints=qpts_np, + multiplicities=multiplicities_np, + frequencies=frequencies_np, + structure=structure, + ) + + +def get_gs_ph_bs_symm_line_from_dict( + gruneisen_dict, structure=None, structure_path=None, labels_dict=None, fit=False +) -> GruneisenPhononBandStructureSymmLine: + r""" + Creates a pymatgen GruneisenPhononBandStructure object from the dictionary + extracted by the gruneisen.yaml file produced by phonopy. The labels + will be extracted from the dictionary, if present. If the 'eigenvector' + key is found the eigendisplacements will be calculated according to the + formula:: + + exp(2*pi*i*(frac_coords \\dot q) / sqrt(mass) * v + + and added to the object. A fit algorithm can be used to replace diverging + Gruneisen values close to gamma. + + Args: + gruneisen_dict (dict): the dictionary extracted from the gruneisen.yaml file + structure (Structure): pymatgen structure object + structure_path: path to structure file + labels_dict (dict): dict that links a qpoint in frac coords to a label. + Its value will replace the data contained in the band.yaml. + fit (bool): Substitute Grueneisen parameters close to the gamma point + with points obtained from a fit to a spline if the derivate from + a smooth curve (i.e. if the slope changes by more than 200% in the + range of 10% around the gamma point). + These derivations occur because of very small frequencies + (and therefore numerical inaccuracies) close to gamma. + """ + + if structure_path and structure is None: + structure = Structure.from_file(structure_path) + else: + try: + structure = get_structure_from_dict(gruneisen_dict) + except ValueError: + raise ValueError("\nPlease provide a structure.\n") + + qpts, frequencies, gruneisenparameters = ([] for _ in range(3)) + phonopy_labels_dict = {} # type: Dict[Any,Any] + + if fit: + for pa in gruneisen_dict["path"]: + phonon = pa["phonon"] # This is a list + start = pa["phonon"][0] + end = pa["phonon"][-1] + + if start["q-position"] == [0, 0, 0]: # Gamma at start of band + qpts_temp, frequencies_temp, gruneisen_temp, distance = ( + [] for _ in range(4) + ) # type: List[Any],List[Any],List[Any],List[Any] + for i in range(pa["nqpoint"]): + bands, gruneisenband = ([] for _ in range(2)) # type: List[Any], List[Any] + for b in phonon[pa["nqpoint"] - i - 1]["band"]: + bands.append(b["frequency"]) + # Fraction of leftover points in current band + gruen = _extrapolate_grun(b, distance, gruneisen_temp, gruneisenband, i, pa) + gruneisenband.append(gruen) + q = phonon[pa["nqpoint"] - i - 1]["q-position"] + qpts_temp.append(q) + d = phonon[pa["nqpoint"] - i - 1]["distance"] + distance.append(d) + frequencies_temp.append(bands) + gruneisen_temp.append(gruneisenband) + if "label" in phonon[pa["nqpoint"] - i - 1]: + phonopy_labels_dict[phonon[pa["nqpoint"] - i - 1]]["label"] = phonon[pa["nqpoint"] - i - 1][ + "q-position" + ] + + qpts.extend(list(reversed(qpts_temp))) + frequencies.extend(list(reversed(frequencies_temp))) + gruneisenparameters.extend(list(reversed(gruneisen_temp))) + + elif end["q-position"] == [0, 0, 0]: # Gamma at end of band + distance = [] + for i in range(pa["nqpoint"]): + bands, gruneisenband = ([] for _ in range(2)) + for b in phonon[i]["band"]: + bands.append(b["frequency"]) + gruen = _extrapolate_grun(b, distance, gruneisenparameters, gruneisenband, i, pa) + gruneisenband.append(gruen) + q = phonon[i]["q-position"] + qpts.append(q) + d = phonon[i]["distance"] + distance.append(d) + frequencies.append(bands) + gruneisenparameters.append(gruneisenband) + if "label" in phonon[i]: + phonopy_labels_dict[phonon[i]["label"]] = phonon[i]["q-position"] + + else: # No Gamma in band + distance = [] + for i in range(pa["nqpoint"]): + bands, gruneisenband = ([] for _ in range(2)) + for b in phonon[i]["band"]: + bands.append(b["frequency"]) + gruneisenband.append(b["gruneisen"]) + q = phonon[i]["q-position"] + qpts.append(q) + d = phonon[i]["distance"] + distance.append(d) + frequencies.append(bands) + gruneisenparameters.append(gruneisenband) + if "label" in phonon[i]: + phonopy_labels_dict[phonon[i]["label"]] = phonon[i]["q-position"] + + else: + for pa in gruneisen_dict["path"]: + for p in pa["phonon"]: + q = p["q-position"] + qpts.append(q) + bands, gruneisen_bands = ([] for _ in range(2)) + for b in p["band"]: + bands.append(b["frequency"]) + gruneisen_bands.append(b["gruneisen"]) + frequencies.append(bands) + gruneisenparameters.append(gruneisen_bands) + if "label" in p: + phonopy_labels_dict[p["label"]] = p["q-position"] + + qpts_np = np.array(qpts) + # transpose to match the convention in PhononBandStructure + frequencies_np = np.transpose(frequencies) + gruneisenparameters_np = np.transpose(gruneisenparameters) + + rec_latt = structure.lattice.reciprocal_lattice + labels_dict = labels_dict or phonopy_labels_dict + return GruneisenPhononBandStructureSymmLine( + qpoints=qpts_np, + frequencies=frequencies_np, + gruneisenparameters=gruneisenparameters_np, + lattice=rec_latt, + labels_dict=labels_dict, + structure=structure, + eigendisplacements=None, + ) + + +def _extrapolate_grun(b, distance, gruneisenparameter, gruneisenband, i, pa): + leftover_fraction = (pa["nqpoint"] - i - 1) / pa["nqpoint"] + if leftover_fraction < 0.1: + diff = abs(b["gruneisen"] - gruneisenparameter[-1][len(gruneisenband)]) / abs( + gruneisenparameter[-2][len(gruneisenband)] - gruneisenparameter[-1][len(gruneisenband)] + ) + if diff > 2: + x = list(range(len(distance))) + y = [i[len(gruneisenband)] for i in gruneisenparameter] + y = y[-len(x) :] # Only elements of current band + extrapolator = InterpolatedUnivariateSpline(x, y, k=5) + g_extrapolated = extrapolator(len(distance)) + gruen = float(g_extrapolated) + else: + gruen = b["gruneisen"] + else: + gruen = b["gruneisen"] + return gruen + + +def get_gruneisen_ph_bs_symm_line(gruneisen_path, structure=None, structure_path=None, labels_dict=None, fit=False): + r""" + Creates a pymatgen GruneisenPhononBandStructure from a band.yaml file. + The labels will be extracted from the dictionary, if present. + If the 'eigenvector' key is found the eigendisplacements will be + calculated according to the formula: + \\exp(2*pi*i*(frac_coords \\dot q) / sqrt(mass) * v + and added to the object. + + Args: + gruneisen_path: path to the band.yaml file + structure: pymaten Structure object + structure_path: path to a structure file (e.g., POSCAR) + labels_dict: dict that links a qpoint in frac coords to a label. + fit: Substitute Grueneisen parameters close to the gamma point + with points obtained from a fit to a spline if the derivate from + a smooth curve (i.e. if the slope changes by more than 200% in the + range of 10% around the gamma point). + These derivations occur because of very small frequencies + (and therefore numerical inaccuracies) close to gamma. + """ + return get_gs_ph_bs_symm_line_from_dict(loadfn(gruneisen_path), structure, structure_path, labels_dict, fit) diff --git a/pymatgen/io/tests/test_phonopy.py b/pymatgen/io/tests/test_phonopy.py index 4872d76b1a9..c0bb0c45b44 100644 --- a/pymatgen/io/tests/test_phonopy.py +++ b/pymatgen/io/tests/test_phonopy.py @@ -1,5 +1,4 @@ import os -import sys import unittest from pathlib import Path @@ -17,7 +16,6 @@ print(ex) Phonopy = None - test_dir = os.path.join(PymatgenTest.TEST_FILES_DIR, "phonopy") @@ -181,5 +179,43 @@ def test_get_phonon_band_structure_symm_line_from_fc(self): self.assertAlmostEqual(bs.bands[2][10], 2.869229797603161) +@unittest.skipIf(Phonopy is None, "Phonopy not present") +class TestGruneisen(unittest.TestCase): + def test_ph_bs_symm_line(self): + self.bs_symm_line_1 = get_gruneisen_ph_bs_symm_line( + gruneisen_path=os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/gruneisen_band_Si.yaml"), + structure_path=os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/eq/POSCAR_Si"), + fit=True, + ) + self.bs_symm_line_2 = get_gruneisen_ph_bs_symm_line( + gruneisen_path=os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/gruneisen_band_Si.yaml"), + structure_path=os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/eq/POSCAR_Si"), + fit=False, + ) + + # check if a bit of the gruneisen parameters happens + + self.assertNotEqual(self.bs_symm_line_1.gruneisen[0][0], self.bs_symm_line_2.gruneisen[0][0]) + with self.assertRaises(ValueError): + self.bs_symm_line_2 = get_gruneisen_ph_bs_symm_line( + gruneisen_path=os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/gruneisen_eq_plus_minus_InP.yaml") + ) + + def test_gruneisen_parameter(self): + self.gruneisenobject_Si = get_gruneisenparameter( + os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/gruneisen_mesh_Si.yaml"), + structure_path=os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/eq/POSCAR_Si"), + ) + + self.assertAlmostEqual(self.gruneisenobject_Si.frequencies[0][0], 0.2523831291) + self.assertAlmostEqual(self.gruneisenobject_Si.gruneisen[0][0], -0.1190736091) + + # catch the exception when no structure is present + with self.assertRaises(ValueError): + get_gruneisenparameter( + os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/gruneisen_mesh_InP_without_struct.yaml") + ) + + if __name__ == "__main__": unittest.main() diff --git a/pymatgen/phonon/bandstructure.py b/pymatgen/phonon/bandstructure.py index 9c2b6785abb..95339b8b57c 100644 --- a/pymatgen/phonon/bandstructure.py +++ b/pymatgen/phonon/bandstructure.py @@ -263,8 +263,9 @@ def as_dict(self): d["qpoints"].append(q.as_dict()["fcoords"]) d["bands"] = self.bands.tolist() d["labels_dict"] = {} - for c, v in self.labels_dict.items(): - d["labels_dict"][c] = v.as_dict()["fcoords"] + for kpoint_letter, kpoint_object in self.labels_dict.items(): + d["labels_dict"][kpoint_letter] = kpoint_object.as_dict()["fcoords"] + # split the eigendisplacements to real and imaginary part for serialization d["eigendisplacements"] = dict( real=np.real(self.eigendisplacements).tolist(), @@ -351,22 +352,23 @@ def __init__( """ super().__init__( - qpoints, - frequencies, - lattice, - None, - eigendisplacements, - None, - labels_dict, - coords_are_cartesian, - structure, + qpoints=qpoints, + frequencies=frequencies, + lattice=lattice, + nac_frequencies=None, + eigendisplacements=eigendisplacements, + nac_eigendisplacements=None, + labels_dict=labels_dict, + coords_are_cartesian=coords_are_cartesian, + structure=structure, ) + self._reuse_init(eigendisplacements, frequencies, has_nac, qpoints) + def _reuse_init(self, eigendisplacements, frequencies, has_nac, qpoints): self.distance = [] self.branches = [] one_group = [] branches_tmp = [] - # get labels and distance for each qpoint previous_qpoint = self.qpoints[0] previous_distance = 0.0 @@ -388,7 +390,6 @@ def __init__( one_group = [] previous_label = label one_group.append(i) - if len(one_group) != 0: branches_tmp.append(one_group) for b in branches_tmp: @@ -399,7 +400,6 @@ def __init__( "name": str(self.qpoints[b[0]].label) + "-" + str(self.qpoints[b[-1]].label), } ) - # extract the frequencies with non-analytical contribution at gamma if has_nac: naf = [] @@ -602,7 +602,9 @@ def band_reorder(self): def as_dict(self): """ - :return: MSONable dict + + Returns: MSONable dict + """ d = super().as_dict() # remove nac_frequencies and nac_eigendisplacements as they are reconstructed @@ -615,8 +617,12 @@ def as_dict(self): @classmethod def from_dict(cls, d): """ - :param d: Dict representation - :return: PhononBandStructureSummLine + + Args: + d: Dict representation + + Returns: PhononBandStructureSummLine + """ lattice_rec = Lattice(d["lattice_rec"]["matrix"]) eigendisplacements = np.array(d["eigendisplacements"]["real"]) + np.array(d["eigendisplacements"]["imag"]) * 1j diff --git a/pymatgen/phonon/dos.py b/pymatgen/phonon/dos.py index 33a9c152a54..539c9e707c4 100644 --- a/pymatgen/phonon/dos.py +++ b/pymatgen/phonon/dos.py @@ -302,7 +302,6 @@ def zero_point_energy(self, structure=None): the division is performed internally and the result is in J/mol Args: - t: a temperature in K structure: the structure of the system. If not None it will be used to determine the numer of formula units Returns: diff --git a/pymatgen/phonon/gruneisen.py b/pymatgen/phonon/gruneisen.py new file mode 100644 index 00000000000..ee255e011ce --- /dev/null +++ b/pymatgen/phonon/gruneisen.py @@ -0,0 +1,436 @@ +# coding: utf-8 +# Copyright (c) Pymatgen Development Team. +# Distributed under the terms of the MIT License. + +""" +This module provides classes to define a Grueneisen band structure. +""" + +import numpy as np +import scipy.constants as const +from monty.dev import requires +from monty.json import MSONable + +from pymatgen.core import Structure +from pymatgen.core.lattice import Lattice +from pymatgen.core.units import amu_to_kg +from pymatgen.phonon.bandstructure import PhononBandStructure, PhononBandStructureSymmLine +from pymatgen.phonon.dos import PhononDos + +try: + import phonopy + from phonopy.phonon.dos import TotalDos +except ImportError as ex: + print(ex) + phonopy = None + +__author__ = "A. Bonkowski, J. George, G. Petretto" +__copyright__ = "Copyright 2021, The Materials Project" +__version__ = "0.1" +__maintainer__ = "A. Bonkowski, J. George" +__email__ = "alexander.bonkowski@rwth-aachen.de, janine.george@bam.de" +__status__ = "Production" +__date__ = "Apr 11, 2021" + + +class GruneisenParameter(MSONable): + """ + Class for Grueneisen parameters on a regular grid. + """ + + def __init__( + self, + qpoints, + gruneisen, + frequencies, + multiplicities=None, + structure=None, + lattice=None, + ): + """ + + Args: + qpoints: list of qpoints as numpy arrays, in frac_coords of the given lattice by default + gruneisen: list of gruneisen parameters as numpy arrays, shape: (3*len(structure), len(qpoints)) + frequencies: list of phonon frequencies in THz as a numpy array with shape (3*len(structure), len(qpoints)) + multiplicities: list of multiplicities + structure: The crystal structure (as a pymatgen Structure object) associated with the gruneisen parameters. + lattice: The reciprocal lattice as a pymatgen Lattice object. Pymatgen uses the physics convention of + reciprocal lattice vectors WITH a 2*pi coefficient + + """ + + self.qpoints = qpoints + self.gruneisen = gruneisen + self.frequencies = frequencies + self.multiplicities = multiplicities + self.lattice = lattice + self.structure = structure + + def average_gruneisen(self, t=None, squared=True, limit_frequencies=None): + """ + Calculates the average of the Gruneisen based on the values on the regular grid. + If squared is True the average will use the squared value of the Gruneisen and a squared root + is performed on the final result. + Values associated to negative frequencies will be ignored. + See Scripta Materialia 129, 88 for definitions. + Adapted from classes in abipy that have been written by Guido Petretto (UCLouvain). + + Args: + t: the temperature at which the average Gruneisen will be evaluated. If None the acoustic Debye + temperature is used (see acoustic_debye_temp). + squared: if True the average is performed on the squared values of the Grueneisen. + limit_frequencies: if None (default) no limit on the frequencies will be applied. + Possible values are "debye" (only modes with frequencies lower than the acoustic Debye + temperature) and "acoustic" (only the acoustic modes, i.e. the first three modes). + + Returns: + The average Gruneisen parameter + + """ + if t is None: + t = self.acoustic_debye_temp + + w = self.frequencies + wdkt = w * const.tera / (const.value("Boltzmann constant in Hz/K") * t) + exp_wdkt = np.exp(wdkt) + cv = np.choose( + w > 0, (0, const.value("Boltzmann constant in eV/K") * wdkt ** 2 * exp_wdkt / (exp_wdkt - 1) ** 2) + ) # in eV + + gamma = self.gruneisen + + if squared: + gamma = gamma ** 2 + + if limit_frequencies == "debye": + adt = self.acoustic_debye_temp + ind = np.where((w >= 0) & (w <= adt * const.value("Boltzmann constant in Hz/K"))) + elif limit_frequencies == "acoustic": + w_acoustic = w[:, :3] + ind = np.where(w_acoustic >= 0) + elif limit_frequencies is None: + ind = np.where(w >= 0) + else: + raise ValueError("{} is not an accepted value for limit_frequencies".format(limit_frequencies)) + + weights = self.multiplicities + g = np.dot(weights[ind[0]], np.multiply(cv, gamma)[ind]).sum() / np.dot(weights[ind[0]], cv[ind]).sum() + + if squared: + g = np.sqrt(g) + + return g + + def thermal_conductivity_slack(self, squared=True, limit_frequencies=None, theta_d=None, t=None): + """ + Calculates the thermal conductivity at the acoustic Debye temperature with the Slack formula, + using the average Gruneisen. + Adapted from abipy. + + Args: + squared (bool): if True the average is performed on the squared values of the Gruenisen + limit_frequencies: if None (default) no limit on the frequencies will be applied. + Possible values are "debye" (only modes with frequencies lower than the acoustic Debye + temperature) and "acoustic" (only the acoustic modes, i.e. the first three modes). + theta_d: the temperature used to estimate the average of the Gruneisen used in the + Slack formula. If None the acoustic Debye temperature is used (see + acoustic_debye_temp). Will also be considered as the Debye temperature in the + Slack formula. + t: temperature at which the thermal conductivity is estimated. If None the value at + the calculated acoustic Debye temperature is given. The value is obtained as a + simple rescaling of the value at the Debye temperature. + + Returns: + The value of the thermal conductivity in W/(m*K) + + """ + average_mass = np.mean([s.specie.atomic_mass for s in self.structure]) * amu_to_kg + if theta_d is None: + theta_d = self.acoustic_debye_temp + mean_g = self.average_gruneisen(t=theta_d, squared=squared, limit_frequencies=limit_frequencies) + + f1 = 0.849 * 3 * (4 ** (1.0 / 3.0)) / (20 * np.pi ** 3 * (1 - 0.514 * mean_g ** -1 + 0.228 * mean_g ** -2)) + f2 = (const.k * theta_d / const.hbar) ** 2 + f3 = const.k * average_mass * self.structure.volume ** (1.0 / 3.0) * 1e-10 / (const.hbar * mean_g ** 2) + k = f1 * f2 * f3 + + if t is not None: + k *= theta_d / t + + return k + + @property # type: ignore + @requires(phonopy, "This method requires phonopy to be installed") + def tdos(self): + """ + The total DOS (re)constructed from the gruneisen.yaml file + """ + + # Here, we will reuse phonopy classes + class TempMesh: + """ + Temporary Class + """ + + a = TempMesh() + a.frequencies = np.transpose(self.frequencies) + a.weights = self.multiplicities + + b = TotalDos(a) + b.run() + + return b + + @property + def phdos(self): + """ + + Returns: PhononDos object + + """ + return PhononDos(self.tdos.frequency_points, self.tdos.dos) + + @property + def debye_temp_limit(self): + """ + Debye temperature in K. Adapted from apipy. + """ + from scipy.interpolate import UnivariateSpline + + f_mesh = self.tdos.frequency_points * const.tera + dos = self.tdos.dos + + i_a = UnivariateSpline(f_mesh, dos * f_mesh ** 2, s=0).integral(f_mesh[0], f_mesh[-1]) + i_b = UnivariateSpline(f_mesh, dos, s=0).integral(f_mesh[0], f_mesh[-1]) + + integrals = i_a / i_b + t_d = np.sqrt(5 / 3 * integrals) / const.value("Boltzmann constant in Hz/K") + + return t_d + + def debye_temp_phonopy(self, freq_max_fit=None): + """ + Get Debye temperature in K as implemented in phonopy. + Args: + freq_max_fit: Maximum frequency to include for fitting. + Defaults to include first quartile of frequencies. + + Returns: + Debye temperature in K. + + """ + # Use of phonopy classes to compute Debye frequency + t = self.tdos + t.set_Debye_frequency(num_atoms=self.structure.num_sites, freq_max_fit=freq_max_fit) + f_d = t.get_Debye_frequency() # in THz + # f_d in THz is converted in a temperature (K) + t_d = const.value("Planck constant") * f_d * const.tera / const.value("Boltzmann constant") + + return t_d + + @property + def acoustic_debye_temp(self): + """ + Acoustic Debye temperature in K, i.e. the Debye temperature divided by nsites**(1/3). + Adapted from abipy. + """ + return self.debye_temp_limit / self.structure.num_sites ** (1 / 3) + + +class GruneisenPhononBandStructure(PhononBandStructure): + """ + This is the most generic phonon band structure data possible + it's defined by a list of qpoints + frequencies for each of them. + Additional information may be given for frequencies at Gamma, where + non-analytical contribution may be taken into account. + """ + + def __init__( + self, + qpoints, + frequencies, + gruneisenparameters, + lattice, + eigendisplacements=None, + labels_dict=None, + coords_are_cartesian=False, + structure=None, + ): + """ + Args: + qpoints: list of qpoint as numpy arrays, in frac_coords of the + given lattice by default + frequencies: list of phonon frequencies in THz as a numpy array with shape + (3*len(structure), len(qpoints)). The First index of the array + refers to the band and the second to the index of the qpoint. + gruneisenparameters: list of Grueneisen parameters with the same structure + frequencies. + lattice: The reciprocal lattice as a pymatgen Lattice object. + Pymatgen uses the physics convention of reciprocal lattice vectors + WITH a 2*pi coefficient. + eigendisplacements: the phonon eigendisplacements associated to the + frequencies in cartesian coordinates. A numpy array of complex + numbers with shape (3*len(structure), len(qpoints), len(structure), 3). + he First index of the array refers to the band, the second to the index + of the qpoint, the third to the atom in the structure and the fourth + to the cartesian coordinates. + labels_dict: (dict) of {} this links a qpoint (in frac coords or + cartesian coordinates depending on the coords) to a label. + coords_are_cartesian: Whether the qpoint coordinates are cartesian. + structure: The crystal structure (as a pymatgen Structure object) + associated with the band structure. This is needed if we + provide projections to the band structure + """ + + PhononBandStructure.__init__( + self, + qpoints, + frequencies, + lattice, + nac_frequencies=None, + eigendisplacements=eigendisplacements, + nac_eigendisplacements=None, + labels_dict=labels_dict, + coords_are_cartesian=coords_are_cartesian, + structure=structure, + ) + self.gruneisen = gruneisenparameters + + def as_dict(self): + """ + + Returns: + MSONable (dict) + + """ + d = { + "@module": self.__class__.__module__, + "@class": self.__class__.__name__, + "lattice_rec": self.lattice_rec.as_dict(), + "qpoints": [], + } + # qpoints are not Kpoint objects dicts but are frac coords. This makes + # the dict smaller and avoids the repetition of the lattice + for q in self.qpoints: + d["qpoints"].append(q.as_dict()["fcoords"]) + d["bands"] = self.bands.tolist() + d["labels_dict"] = {} + for kpoint_letter, kpoint_object in self.labels_dict.items(): + d["labels_dict"][kpoint_letter] = kpoint_object.as_dict()["fcoords"] + # split the eigendisplacements to real and imaginary part for serialization + d["eigendisplacements"] = dict( + real=np.real(self.eigendisplacements).tolist(), imag=np.imag(self.eigendisplacements).tolist() + ) + d["gruneisen"] = self.gruneisen.tolist() + if self.structure: + d["structure"] = self.structure.as_dict() + + return d + + @classmethod + def from_dict(cls, d): + """ + + Args: + d (dict): Dict representation + + Returns: + GruneisenPhononBandStructure: Phonon band structure with Grueneisen parameters. + + """ + + lattice_rec = Lattice(d["lattice_rec"]["matrix"]) + eigendisplacements = np.array(d["eigendisplacements"]["real"]) + np.array(d["eigendisplacements"]["imag"]) * 1j + structure = Structure.from_dict(d["structure"]) if "structure" in d else None + return cls( + qpoints=d["qpoints"], + frequencies=np.array(d["bands"]), + gruneisenparameters=np.array(d["gruneisen"]), + lattice=lattice_rec, + eigendisplacements=eigendisplacements, + labels_dict=d["labels_dict"], + structure=structure, + ) + + +class GruneisenPhononBandStructureSymmLine(GruneisenPhononBandStructure, PhononBandStructureSymmLine): + """ + This object stores a GruneisenPhononBandStructureSymmLine together with Grueneisen parameters + for every frequency. + """ + + def __init__( + self, + qpoints, + frequencies, + gruneisenparameters, + lattice, + eigendisplacements=None, + labels_dict=None, + coords_are_cartesian=False, + structure=None, + ): + """ + + Args: + qpoints: list of qpoints as numpy arrays, in frac_coords of the + given lattice by default + frequencies: list of phonon frequencies in eV as a numpy array with shape + (3*len(structure), len(qpoints)) + gruneisenparameters: list of Grueneisen parameters as a numpy array with the + shape (3*len(structure), len(qpoints)) + lattice: The reciprocal lattice as a pymatgen Lattice object. + Pymatgen uses the physics convention of reciprocal lattice vectors + WITH a 2*pi coefficient + eigendisplacements: the phonon eigendisplacements associated to the + frequencies in cartesian coordinates. A numpy array of complex + numbers with shape (3*len(structure), len(qpoints), len(structure), 3). + he First index of the array refers to the band, the second to the index + of the qpoint, the third to the atom in the structure and the fourth + to the cartesian coordinates. + labels_dict: (dict) of {} this links a qpoint (in frac coords or + cartesian coordinates depending on the coords) to a label. + coords_are_cartesian: Whether the qpoint coordinates are cartesian. + structure: The crystal structure (as a pymatgen Structure object) + associated with the band structure. This is needed if we + provide projections to the band structure + """ + GruneisenPhononBandStructure.__init__( + self, + qpoints=qpoints, + frequencies=frequencies, + gruneisenparameters=gruneisenparameters, + lattice=lattice, + eigendisplacements=eigendisplacements, + labels_dict=labels_dict, + coords_are_cartesian=coords_are_cartesian, + structure=structure, + ) + + PhononBandStructureSymmLine._reuse_init( + self, eigendisplacements=eigendisplacements, frequencies=frequencies, has_nac=False, qpoints=qpoints + ) + + @classmethod + def from_dict(cls, d): + """ + + Args: + d: Dict representation + + Returns: GruneisenPhononBandStructureSummLine + + """ + lattice_rec = Lattice(d["lattice_rec"]["matrix"]) + eigendisplacements = np.array(d["eigendisplacements"]["real"]) + np.array(d["eigendisplacements"]["imag"]) * 1j + structure = Structure.from_dict(d["structure"]) if "structure" in d else None + return cls( + qpoints=d["qpoints"], + frequencies=np.array(d["bands"]), + gruneisenparameters=np.array(d["gruneisen"]), + lattice=lattice_rec, + eigendisplacements=eigendisplacements, + labels_dict=d["labels_dict"], + structure=structure, + ) diff --git a/pymatgen/phonon/plotter.py b/pymatgen/phonon/plotter.py index 751c993d5ac..7d2063e9ca3 100644 --- a/pymatgen/phonon/plotter.py +++ b/pymatgen/phonon/plotter.py @@ -15,6 +15,7 @@ from pymatgen.electronic_structure.plotter import plot_brillouin_zone from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine +from pymatgen.phonon.gruneisen import GruneisenPhononBandStructureSymmLine from pymatgen.util.plotting import add_fig_kwargs, get_ax_fig_plt, pretty_plot logger = logging.getLogger(__name__) @@ -454,15 +455,14 @@ def plot_compare(self, other_plotter, units="thz"): """ plot two band structure for comparison. One is in red the other in blue. The two band structures need to be defined on the same symmetry lines! - and the distance between symmetry lines is - the one of the band structure used to build the PhononBSPlotter + and the distance between symmetry lines is the one of the band structure + used to build the PhononBSPlotter Args: - another PhononBSPlotter object defined along the same symmetry lines - + other_plotter: another PhononBSPlotter object defined along the same symmetry lines + units: Returns: a matplotlib object with both band structures - """ u = freq_units(units) @@ -719,3 +719,244 @@ def plot_thermodynamic_properties(self, tmin, tmax, ntemp, ylim=None, **kwargs): fig.axes[0].legend(loc="best") return fig + + +class GruneisenPlotter: + """ + Class to plot Gruneisenparameter Object + """ + + def __init__(self, gruneisen): + """ + Class to plot information from Gruneisenparameter Object + Args: + gruneisen: GruneisenParameter Object + """ + + self._gruneisen = gruneisen + + def get_plot(self, marker="o", markersize=None, units="thz"): + """ + will produce a plot + Args: + marker: marker for the depiction + markersize: size of the marker + units: unit for the plots, accepted units: thz, ev, mev, ha, cm-1, cm^-1 + + Returns: plot + + """ + + u = freq_units(units) + + x = self._gruneisen.frequencies.flatten() * u.factor + y = self._gruneisen.gruneisen.flatten() + + plt = pretty_plot(12, 8) + + plt.xlabel(r"$\mathrm{{Frequency\ ({})}}$".format(u.label)) + plt.ylabel(r"$\mathrm{Grüneisen\ parameter}$") + + n = len(y) - 1 + for i, (y, x) in enumerate(zip(y, x)): + color = (1.0 / n * i, 0, 1.0 / n * (n - i)) + + if markersize: + plt.plot(x, y, marker, color=color, markersize=markersize) + else: + plt.plot(x, y, marker, color=color) + + plt.tight_layout() + + return plt + + def show(self, units="thz"): + """ + will show the plot + Args: + units: units for the plot, accepted units: thz, ev, mev, ha, cm-1, cm^-1 + + Returns: plot + + """ + + plt = self.get_plot(units=units) + plt.show() + + def save_plot(self, filename, img_format="pdf", units="thz"): + """ + Will save the plot to a file + Args: + filename: name of the filename + img_format: format of the saved plot + units: accepted units: thz, ev, mev, ha, cm-1, cm^-1 + + Returns: + + """ + + plt = self.get_plot(units=units) + plt.savefig(filename, format=img_format) + plt.close() + + +class GruneisenPhononBSPlotter(PhononBSPlotter): + """ + Class to plot or get data to facilitate the plot of band structure objects. + + + """ + + def __init__(self, bs): + """ + Args: + bs: A GruneisenPhononBandStructureSymmLine object. + """ + if not isinstance(bs, GruneisenPhononBandStructureSymmLine): + raise ValueError( + "GruneisenPhononBSPlotter only works with GruneisenPhononBandStructureSymmLine objects. " + "A GruneisenPhononBandStructure object (on a uniform grid for instance and " + "not along symmetry lines won't work)" + ) + super().__init__(bs) + + def bs_plot_data(self): + + """ + Get the data nicely formatted for a plot + + Returns: + A dict of the following format: + ticks: A dict with the 'distances' at which there is a qpoint (the + x axis) and the labels (None if no label) + frequencies: A list (one element for each branch) of frequencies for + each qpoint: [branch][qpoint][mode]. The data is + stored by branch to facilitate the plotting + gruneisen: GruneisenPhononBandStructureSymmLine + lattice: The reciprocal lattice. + """ + distance, frequency, gruneisen = ([] for _ in range(3)) + + ticks = self.get_ticks() + + for b in self._bs.branches: + + frequency.append([]) + gruneisen.append([]) + distance.append([self._bs.distance[j] for j in range(b["start_index"], b["end_index"] + 1)]) + + for i in range(self._nb_bands): + frequency[-1].append([self._bs.bands[i][j] for j in range(b["start_index"], b["end_index"] + 1)]) + gruneisen[-1].append([self._bs.gruneisen[i][j] for j in range(b["start_index"], b["end_index"] + 1)]) + + return { + "ticks": ticks, + "distances": distance, + "frequency": frequency, + "gruneisen": gruneisen, + "lattice": self._bs.lattice_rec.as_dict(), + } + + def get_plot_gs(self, ylim=None): + """ + Get a matplotlib object for the gruneisen bandstructure plot. + + Args: + ylim: Specify the y-axis (gruneisen) limits; by default None let + the code choose. + """ + + plt = pretty_plot(12, 8) + + # band_linewidth = 1 + + data = self.bs_plot_data() + for d in range(len(data["distances"])): + for i in range(self._nb_bands): + plt.plot( + data["distances"][d], + [data["gruneisen"][d][i][j] for j in range(len(data["distances"][d]))], + "b-", + # linewidth=band_linewidth) + marker="o", + markersize=2, + linewidth=2, + ) + + self._maketicks(plt) + + # plot y=0 line + plt.axhline(0, linewidth=1, color="k") + + # Main X and Y Labels + plt.xlabel(r"$\mathrm{Wave\ Vector}$", fontsize=30) + plt.ylabel(r"$\mathrm{Grüneisen\ Parameter}$", fontsize=30) + + # X range (K) + # last distance point + x_max = data["distances"][-1][-1] + plt.xlim(0, x_max) + + if ylim is not None: + plt.ylim(ylim) + + plt.tight_layout() + + return plt + + def show_gs(self, ylim=None): + """ + Show the plot using matplotlib. + + Args: + ylim: Specifies the y-axis limits. + """ + plt = self.get_plot_gs(ylim) + plt.show() + + def save_plot_gs(self, filename, img_format="eps", ylim=None): + """ + Save matplotlib plot to a file. + + Args: + filename: Filename to write to. + img_format: Image format to use. Defaults to EPS. + ylim: Specifies the y-axis limits. + """ + plt = self.get_plot_gs(ylim=ylim) + plt.savefig(filename, format=img_format) + plt.close() + + def plot_compare_gs(self, other_plotter): + """ + plot two band structure for comparison. One is in red the other in blue. + The two band structures need to be defined on the same symmetry lines! + and the distance between symmetry lines is + the one of the band structure used to build the PhononBSPlotter + + Args: + another GruneisenPhononBSPlotter object defined along the same symmetry lines + + Returns: + a matplotlib object with both band structures + + """ + + data_orig = self.bs_plot_data() + data = other_plotter.bs_plot_data() + + if len(data_orig["distances"]) != len(data["distances"]): + raise ValueError("The two objects are not compatible.") + + plt = self.get_plot() + band_linewidth = 1 + for i in range(other_plotter._nb_bands): + for d in range(len(data_orig["distances"])): + plt.plot( + data_orig["distances"][d], + [data["gruneisen"][d][i][j] for j in range(len(data_orig["distances"][d]))], + "r-", + linewidth=band_linewidth, + ) + + return plt diff --git a/pymatgen/phonon/tests/test_gruneisen.py b/pymatgen/phonon/tests/test_gruneisen.py new file mode 100644 index 00000000000..d9ec789c534 --- /dev/null +++ b/pymatgen/phonon/tests/test_gruneisen.py @@ -0,0 +1,109 @@ +import os +import unittest + +try: + import phonopy + from phonopy.phonon.dos import TotalDos +except ImportError as ex: + print(ex) + phonopy = None + TotalDos = None + +from pymatgen.io.phonopy import get_gruneisen_ph_bs_symm_line +from pymatgen.io.phonopy import get_gruneisenparameter +from pymatgen.phonon.gruneisen import GruneisenParameter +from pymatgen.phonon.plotter import GruneisenPhononBSPlotter, GruneisenPhononBandStructureSymmLine, GruneisenPlotter +from pymatgen.util.testing import PymatgenTest + + +class GruneisenPhononBandStructureSymmLineTest(PymatgenTest): + def setUp(self) -> None: + self.bs_symm_line = get_gruneisen_ph_bs_symm_line( + gruneisen_path=os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/gruneisen_eq_plus_minus_InP.yaml"), + structure_path=os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/eq/POSCAR_InP"), + fit=True, + ) + + def test_plot(self): + plotter = GruneisenPhononBSPlotter(bs=self.bs_symm_line) + plt = plotter.get_plot_gs() + self.assertEqual(str(type(plt)), "") + + def test_as_dict_from_dict(self): + new_dict = self.bs_symm_line.as_dict() + self.new_bs_symm_line = GruneisenPhononBandStructureSymmLine.from_dict(new_dict) + plotter = GruneisenPhononBSPlotter(bs=self.new_bs_symm_line) + plt = plotter.get_plot_gs() + self.assertEqual(str(type(plt)), "") + + +@unittest.skipIf(TotalDos is None, "Phonopy not present") +class GruneisenParameterTest(PymatgenTest): + def setUp(self) -> None: + self.gruneisenobject = get_gruneisenparameter( + os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/gruneisen_mesh_InP.yaml"), + structure_path=os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/eq/POSCAR_InP"), + ) + self.gruneisenobject_small = get_gruneisenparameter( + os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/gruneisen_mesh_only_one_q_InP.yaml"), + structure_path=os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/eq/POSCAR_InP"), + ) + self.gruneisenobject_Si = get_gruneisenparameter( + os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/gruneisen_mesh_Si.yaml"), + structure_path=os.path.join(PymatgenTest.TEST_FILES_DIR, "gruneisen/eq/POSCAR_Si"), + ) + + def test_plot(self): + plotter = GruneisenPlotter(self.gruneisenobject) + plt = plotter.get_plot(units="mev") + self.assertEqual(str(type(plt)), "") + + def test_fromdict_asdict(self): + new_dict = self.gruneisenobject.as_dict() + self.gruneisenobject2 = GruneisenParameter.from_dict(new_dict) + + def test_frequencies(self): + self.assertAlmostEqual(self.gruneisenobject_small.frequencies[0], 0.1264214687) + self.assertAlmostEqual(self.gruneisenobject_small.frequencies[1], 0.1264214687) + self.assertAlmostEqual(self.gruneisenobject_small.frequencies[2], 0.2527200484) + self.assertAlmostEqual(self.gruneisenobject_small.frequencies[3], 8.8520245263) + self.assertAlmostEqual(self.gruneisenobject_small.frequencies[4], 8.8520245263) + self.assertAlmostEqual(self.gruneisenobject_small.frequencies[5], 9.6601659578) + + def test_multi(self): + self.assertAlmostEqual(self.gruneisenobject_small.multiplicities[0], 1) + self.assertAlmostEqual(self.gruneisenobject.multiplicities[0], 2) + + def test_gruneisen(self): + self.assertAlmostEqual(self.gruneisenobject_small.gruneisen[0], -0.6176464482) + self.assertAlmostEqual(self.gruneisenobject_small.gruneisen[5], 1.7574050911) + + def test_tdos(self): + tdos = self.gruneisenobject.tdos + self.assertEqual(type(tdos), phonopy.phonon.dos.TotalDos) + + def test_phdos(self): + self.assertAlmostEqual(self.gruneisenobject.phdos.cv(298.15), 45.17772584681599) + + def test_average_gruneisen(self): + self.assertAlmostEqual(self.gruneisenobject.average_gruneisen(), 1.164231026696211) + self.assertAlmostEqual(self.gruneisenobject.average_gruneisen(squared=False), 0.8497596674110489) + self.assertAlmostEqual(self.gruneisenobject_Si.average_gruneisen(), 1.1090815951892143) + + def test_thermal_conductivity_slack(self): + self.assertAlmostEqual(self.gruneisenobject.thermal_conductivity_slack(), 77.97582174520458) + self.assertAlmostEqual(self.gruneisenobject.thermal_conductivity_slack(t=300), 88.94562145031158) + self.assertAlmostEqual(self.gruneisenobject_Si.thermal_conductivity_slack(t=300), 127.69008331982265) + + def test_debye_temp_phonopy(self): + # This is the correct conversion when starting from THz in the debye_freq + self.assertAlmostEqual(self.gruneisenobject_small.debye_temp_phonopy(), 473.31932718764284) + + def test_acoustic_debye_temp(self): + self.assertAlmostEqual(self.gruneisenobject_small.acoustic_debye_temp, 317.54811309631845) + self.assertAlmostEqual(self.gruneisenobject.acoustic_debye_temp, 342.2046198151735) + self.assertAlmostEqual(self.gruneisenobject_Si.acoustic_debye_temp, 526.0725636300882) + + +if __name__ == "__main__": + unittest.main() diff --git a/pymatgen/phonon/tests/test_plotter.py b/pymatgen/phonon/tests/test_plotter.py index 132d0c72704..da937606a0d 100644 --- a/pymatgen/phonon/tests/test_plotter.py +++ b/pymatgen/phonon/tests/test_plotter.py @@ -99,5 +99,8 @@ def test_plot_functions(self): self.plotter.plot_thermodynamic_properties(5, 100, 5, show=False, fig_close=True) +# Gruneisen plotter is already tested in test_gruneisen + + if __name__ == "__main__": unittest.main() diff --git a/test_files/gruneisen/eq/POSCAR_InP b/test_files/gruneisen/eq/POSCAR_InP new file mode 100644 index 00000000000..ec765974399 --- /dev/null +++ b/test_files/gruneisen/eq/POSCAR_InP @@ -0,0 +1,13 @@ +In1 P1 + 1.00000000000000 + 0.0000000000000000 2.9395449999999999 2.9395449999999999 + 2.9395449999999999 0.0000000000000000 2.9395449999999999 + 2.9395449999999999 2.9395449999999999 0.0000000000000000 + In P + 1 1 +Direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.7500000000000000 0.7500000000000000 0.7500000000000000 + + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/test_files/gruneisen/eq/POSCAR_Si b/test_files/gruneisen/eq/POSCAR_Si new file mode 100644 index 00000000000..9e50094c33c --- /dev/null +++ b/test_files/gruneisen/eq/POSCAR_Si @@ -0,0 +1,13 @@ +Si2 + 1.00000000000000 + 0.0000000000000000 2.7178130000000000 2.7178130000000000 + 2.7178130000000000 0.0000000000000000 2.7178130000000000 + 2.7178130000000000 2.7178130000000000 0.0000000000000000 + Si + 2 +Direct + 0.7500000000000000 0.7500000000000000 0.7500000000000000 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/test_files/gruneisen/gruneisen_band_Si.yaml b/test_files/gruneisen/gruneisen_band_Si.yaml new file mode 100644 index 00000000000..dd86200f309 --- /dev/null +++ b/test_files/gruneisen/gruneisen_band_Si.yaml @@ -0,0 +1,12396 @@ +nqpoint: 77 +npath: 11 +segment_nqpoint: +- 7 +- 7 +- 7 +- 7 +- 7 +- 7 +- 7 +- 7 +- 7 +- 7 +- 7 +reciprocal_lattice: +- [ -0.18397145, 0.18397145, 0.18397145 ] # a* +- [ 0.18397145, -0.18397145, 0.18397145 ] # b* +- [ 0.18397145, 0.18397145, -0.18397145 ] # c* +natom: 2 +lattice: +- [ 0.000000000000000, 2.717813000000000, 2.717813000000000 ] # a +- [ 2.717813000000000, 0.000000000000000, 2.717813000000000 ] # b +- [ 2.717813000000000, 2.717813000000000, 0.000000000000000 ] # c +points: +- symbol: Si # 1 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 28.085500 +- symbol: Si # 2 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 28.085500 + +path: + +- nqpoint: 51 + phonon: + - q-position: [ 0.0000000, 0.0000000, 0.0000000 ] + distance: 0.0000000 + band: + - # 1 + gruneisen: -2.3118191410 + frequency: -0.0000009605 + - # 2 + gruneisen: -1.2689261296 + frequency: -0.0000008890 + - # 3 + gruneisen: 2.0124072548 + 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--- /dev/null +++ b/test_files/gruneisen/gruneisen_mesh_only_one_q_InP.yaml @@ -0,0 +1,41 @@ +mesh: [ 1, 1, 1 ] +nqpoint: 1 +reciprocal_lattice: +- [ -0.17012190, 0.17012190, -0.17012190 ] # a* +- [ 0.17012190, 0.17012190, 0.17012190 ] # b* +- [ 0.17012190, -0.17012190, -0.17012190 ] # c* +natom: 2 +lattice: +- [ 0.000000000000000, 2.939069000000000, -2.939069000000000 ] # a +- [ 2.939069000000000, 2.939069000000000, 0.000000000000000 ] # b +- [ 2.939069000000000, 0.000000000000000, -2.939069000000000 ] # c +points: +- symbol: In # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 114.818000 +- symbol: P # 2 + coordinates: [ 0.250000000000000, 0.249999999999999, 0.250000000000000 ] + mass: 30.973762 + +phonon: +- q-position: [ 0.0, 0.0, 0.0 ] + multiplicity: 1 + band: + - # 1 + gruneisen: -0.6176464482 + frequency: 0.1264214687 + - # 2 + gruneisen: -0.6176464482 + frequency: 0.1264214687 + - # 3 + gruneisen: 1.5845801052 + frequency: 0.2527200484 + - 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