----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:48:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.766838630000000 2.766838630000000 b 2.766838630000000 0.000000000000000 2.766838630000000 c 2.766838630000000 2.766838630000000 0.000000000000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 *2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.533677260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.533677260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.533677260000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 6 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 7 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 8 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.067354520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.067354520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.067354520000000 Atomic positions (fractional): *1 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 1 *33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 2 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 2 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 2 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 2 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 2 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 2 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 2 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 2 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 2 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 2 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 2 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 2 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 2 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 2 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 2 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 2 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 2 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 2 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 2 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 2 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 2 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 2 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 2 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 2 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 2 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 2 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 2 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3763443 0.0000000 0.0000000 0.0000000 4.3763443 0.0000000 0.0000000 0.0000000 4.3763443 -------------------------- Born effective charges -------------------------- 1 O -2.7720689 0.0000000 0.0000000 0.0000000 -2.7720689 0.0000000 0.0000000 0.0000000 -2.7720689 2 Ba 2.7720689 0.0000000 0.0000000 0.0000000 2.7720689 0.0000000 0.0000000 0.0000000 2.7720689 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.005 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:48:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:48:36]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.766838630000000 2.766838630000000 b 2.766838630000000 0.000000000000000 2.766838630000000 c 2.766838630000000 2.766838630000000 0.000000000000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.067354520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.067354520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.067354520000000 Atomic positions (fractional): 1 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 33 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 33 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 33 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 33 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 33 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 33 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 33 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 33 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 33 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 33 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 33 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 33 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 33 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 33 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 33 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 33 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 33 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 33 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 33 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 33 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 33 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 33 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 33 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 33 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 33 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 33 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 33 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 33 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 33 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3763443 0.0000000 0.0000000 0.0000000 4.3763443 0.0000000 0.0000000 0.0000000 4.3763443 -------------------------- Born effective charges -------------------------- 1 O -2.7720689 0.0000000 0.0000000 0.0000000 -2.7720689 0.0000000 0.0000000 0.0000000 -2.7720689 2 Ba 2.7720689 0.0000000 0.0000000 0.0000000 2.7720689 0.0000000 0.0000000 0.0000000 2.7720689 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xzz) 0.00000003 (xzz) 0.00000003 (xzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:48:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:48:37]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.766838630000000 2.766838630000000 b 2.766838630000000 0.000000000000000 2.766838630000000 c 2.766838630000000 2.766838630000000 0.000000000000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.067354520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.067354520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.067354520000000 Atomic positions (fractional): 1 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 33 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 33 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 33 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 33 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 33 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 33 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 33 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 33 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 33 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 33 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 33 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 33 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 33 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 33 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 33 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 33 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 33 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 33 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 33 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 33 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 33 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 33 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 33 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 33 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 33 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 33 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 33 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 33 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 33 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3763443 0.0000000 0.0000000 0.0000000 4.3763443 0.0000000 0.0000000 0.0000000 4.3763443 -------------------------- Born effective charges -------------------------- 1 O -2.7720689 0.0000000 0.0000000 0.0000000 -2.7720689 0.0000000 0.0000000 0.0000000 -2.7720689 2 Ba 2.7720689 0.0000000 0.0000000 0.0000000 2.7720689 0.0000000 0.0000000 0.0000000 2.7720689 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xzz) 0.00000003 (xzz) 0.00000003 (xzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 16 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.19, Number of G-points: 307, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/145) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/145) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -13.507 13.507 13.507) 23.395 0.485 ( -13.507 13.507 13.507) 23.395 0.931 ( -27.162 27.162 27.162) 47.047 3.036 ( -7.560 7.560 7.560) 13.094 3.036 ( -7.560 7.560 7.560) 13.094 11.635 ( 2.471 -2.471 -2.471) 4.280 ======================= Grid point 2 (3/145) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -10.564 10.564 10.564) 18.297 0.895 ( -10.564 10.564 10.564) 18.297 1.830 ( -25.722 25.722 25.722) 44.553 3.430 ( -15.642 15.642 15.642) 27.092 3.430 ( -15.642 15.642 15.642) 27.092 11.525 ( 3.755 -3.755 -3.755) 6.504 ======================= Grid point 3 (4/145) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -7.842 7.842 7.842) 13.582 1.205 ( -7.842 7.842 7.842) 13.582 2.663 ( -23.259 23.259 23.259) 40.285 4.072 ( -21.678 21.678 21.678) 37.548 4.072 ( -21.678 21.678 21.678) 37.548 11.399 ( 3.384 -3.384 -3.384) 5.861 ======================= Grid point 4 (5/145) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -6.050 6.050 6.050) 10.479 1.438 ( -6.050 6.050 6.050) 10.479 3.394 ( -19.787 19.787 19.787) 34.273 4.850 ( -23.513 23.513 23.513) 40.725 4.850 ( -23.513 23.513 23.513) 40.725 11.309 ( 1.849 -1.849 -1.849) 3.203 ======================= Grid point 5 (6/145) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -4.671 4.671 4.671) 8.090 1.619 ( -4.671 4.671 4.671) 8.090 3.994 ( -15.477 15.477 15.477) 26.807 5.618 ( -21.180 21.180 21.180) 36.685 5.618 ( -21.180 21.180 21.180) 36.685 11.275 ( 0.197 -0.197 -0.197) 0.341 ======================= Grid point 6 (7/145) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -3.277 3.277 3.277) 5.676 1.754 ( -3.277 3.277 3.277) 5.676 4.437 ( -10.594 10.594 10.594) 18.349 6.250 ( -15.701 15.701 15.701) 27.196 6.250 ( -15.701 15.701 15.701) 27.196 11.287 ( -0.711 0.711 0.711) 1.232 ======================= Grid point 7 (8/145) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -1.711 1.711 1.711) 2.963 1.839 ( -1.711 1.711 1.711) 2.963 4.708 ( -5.377 5.377 5.377) 9.313 6.660 ( -8.287 8.287 8.287) 14.354 6.660 ( -8.287 8.287 8.287) 14.354 11.312 ( -0.660 0.660 0.660) 1.142 ======================= Grid point 8 (9/145) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( -0.000 0.000 0.000) 0.000 1.868 ( -0.000 0.000 0.000) 0.000 4.799 ( -0.000 0.000 0.000) 0.000 6.802 ( -0.000 0.000 0.000) 0.000 6.802 ( -0.000 0.000 0.000) 0.000 11.324 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/145) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 -0.000 23.077) 23.077 0.544 ( 0.000 -0.000 23.077) 23.077 1.081 ( 0.000 -0.000 46.000) 46.000 3.074 ( 0.000 -0.000 13.608) 13.608 3.074 ( 0.000 -0.000 13.608) 13.608 11.609 ( -0.000 0.000 -6.399) 6.399 ======================= Grid point 19 (11/145) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -6.219 6.219 18.754) 20.714 0.879 ( -5.847 5.847 18.820) 20.556 1.736 ( -13.364 13.364 38.069) 42.502 3.345 ( -8.289 8.289 18.060) 21.531 3.347 ( -8.730 8.730 18.481) 22.225 11.504 ( 0.996 -0.996 -9.585) 9.688 ======================= Grid point 20 (12/145) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -4.161 4.161 15.272) 16.367 1.202 ( -5.654 5.654 14.770) 16.796 2.482 ( -18.101 18.101 29.406) 38.987 3.852 ( -16.847 16.847 20.692) 31.556 3.886 ( -18.099 18.099 22.062) 33.791 11.364 ( 0.550 -0.550 -11.329) 11.356 ======================= Grid point 21 (13/145) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -2.803 2.803 13.148) 13.732 1.460 ( -3.838 3.838 12.170) 13.326 3.191 ( -18.497 18.497 22.078) 34.230 4.541 ( -22.535 22.535 20.556) 37.923 4.620 ( -23.160 23.160 22.996) 40.020 11.239 ( -1.414 1.414 -12.040) 12.205 ======================= Grid point 22 (14/145) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -1.819 1.819 12.024) 12.296 1.654 ( -2.292 2.292 10.081) 10.589 3.800 ( -16.530 16.530 15.239) 27.906 5.289 ( -23.626 23.626 17.736) 37.828 5.399 ( -22.874 22.874 20.810) 38.464 11.162 ( -4.088 4.088 -12.648) 13.906 ======================= Grid point 23 (15/145) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -0.575 0.575 11.364) 11.393 1.793 ( -0.985 0.985 7.893) 8.015 4.273 ( -13.197 13.197 8.686) 20.586 5.969 ( -20.408 20.408 13.038) 31.670 6.080 ( -18.342 18.342 15.629) 30.284 11.134 ( -6.469 6.469 -13.732) 16.500 ======================= Grid point 24 (16/145) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 0.274 -0.274 5.404) 5.418 1.895 ( 1.107 -1.107 10.819) 10.932 4.588 ( -8.984 8.984 2.519) 12.953 6.478 ( -13.959 13.959 7.384) 21.077 6.552 ( -11.291 11.291 7.761) 17.755 11.136 ( -7.883 7.883 -14.903) 18.611 ======================= Grid point 25 (17/145) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 1.541 -1.541 2.672) 3.447 1.966 ( 3.172 -3.172 10.214) 11.156 4.733 ( -4.163 4.163 -3.142) 6.674 6.750 ( -5.455 5.455 1.465) 7.852 6.751 ( -3.431 3.431 -2.254) 5.351 11.148 ( -8.061 8.061 -15.132) 18.946 ======================= Grid point 26 (18/145) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 2.742 -2.742 -0.056) 3.879 1.981 ( 5.425 -5.425 9.492) 12.204 4.704 ( 1.067 -1.067 -8.156) 8.294 6.656 ( 3.962 -3.962 -13.188) 14.328 6.751 ( 4.018 -4.018 -4.310) 7.132 11.156 ( -7.136 7.136 -13.763) 17.066 ======================= Grid point 27 (19/145) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 3.786 -3.786 -2.459) 5.891 1.935 ( 7.618 -7.618 8.608) 13.790 4.502 ( 6.539 -6.539 -12.331) 15.413 6.287 ( 10.249 -10.249 -22.943) 27.137 6.474 ( 13.357 -13.357 -9.564) 21.173 11.161 ( -5.744 5.744 -10.985) 13.663 ======================= Grid point 28 (20/145) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 4.673 -4.673 -4.261) 7.863 1.832 ( 9.569 -9.569 7.405) 15.427 4.134 ( 12.101 -12.101 -15.408) 23.028 5.699 ( 15.143 -15.143 -29.094) 36.127 5.946 ( 21.281 -21.281 -13.627) 33.037 11.174 ( -4.793 4.793 -7.403) 10.037 ======================= Grid point 29 (21/145) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 5.572 -5.572 -5.270) 9.480 1.670 ( 11.258 -11.258 5.518) 16.850 3.614 ( 17.576 -17.576 -16.934) 30.077 4.980 ( 18.249 -18.249 -29.555) 39.237 5.235 ( 26.358 -26.358 -15.432) 40.345 11.218 ( -4.801 4.801 -3.699) 7.732 ======================= Grid point 30 (22/145) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 6.902 -6.902 -5.323) 11.118 1.444 ( 12.874 -12.874 2.449) 18.371 2.968 ( 22.769 -22.769 -16.026) 35.968 4.250 ( 18.989 -18.989 -23.271) 35.535 4.451 ( 27.276 -27.276 -13.814) 40.974 11.310 ( -5.423 5.423 -0.722) 7.703 ======================= Grid point 31 (23/145) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 9.475 -9.475 -4.132) 14.022 1.139 ( 14.726 -14.726 -1.178) 20.858 2.240 ( 27.573 -27.573 -11.275) 40.592 3.638 ( 17.066 -17.066 -11.624) 26.788 3.742 ( 23.356 -23.356 -8.232) 34.041 11.438 ( -5.674 5.674 0.639) 8.049 ======================= Grid point 32 (24/145) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 13.498 -13.498 0.000) 19.088 0.769 ( 16.392 -16.392 0.000) 23.182 1.498 ( 31.450 -31.450 0.000) 44.477 3.232 ( 13.151 -13.151 0.000) 18.598 3.250 ( 15.674 -15.674 0.000) 22.166 11.563 ( -4.715 4.715 -0.000) 6.668 ======================= Grid point 35 (25/145) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.000 -0.000 20.069) 20.069 1.032 ( 0.000 -0.000 20.069) 20.069 2.043 ( 0.000 -0.000 38.517) 38.517 3.458 ( 0.000 -0.000 18.750) 18.750 3.458 ( 0.000 -0.000 18.750) 18.750 11.367 ( -0.000 0.000 -15.703) 15.703 ======================= Grid point 36 (26/145) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -2.998 2.998 17.430) 17.938 1.297 ( -3.309 3.309 17.884) 18.486 2.537 ( -7.824 7.824 31.820) 33.689 3.775 ( -9.483 9.483 18.460) 22.817 3.787 ( -10.614 10.614 18.882) 24.121 11.171 ( -1.230 1.230 -20.751) 20.823 ======================= Grid point 37 (27/145) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -2.853 2.853 14.494) 15.046 1.553 ( -1.905 1.905 16.787) 17.002 3.089 ( -12.768 12.768 23.456) 29.601 4.294 ( -18.102 18.102 17.176) 30.828 4.354 ( -20.272 20.272 18.264) 33.992 10.970 ( -3.902 3.902 -24.525) 25.138 ======================= Grid point 38 (28/145) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -1.617 1.617 12.031) 12.246 1.767 ( -0.362 0.362 16.723) 16.731 3.617 ( -14.256 14.256 15.117) 25.199 4.946 ( -22.903 22.903 14.504) 35.488 5.069 ( -24.533 24.533 16.265) 38.318 10.802 ( -7.437 7.437 -27.613) 29.548 ======================= Grid point 39 (29/145) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -0.234 0.234 9.730) 9.736 1.950 ( 0.951 -0.951 16.924) 16.978 4.058 ( -13.298 13.298 7.318) 20.180 5.615 ( -22.902 22.902 10.639) 34.091 5.775 ( -22.557 22.557 12.356) 34.210 10.684 ( -11.116 11.116 -30.291) 34.127 ======================= Grid point 40 (30/145) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 1.172 -1.172 7.310) 7.496 2.103 ( 2.561 -2.561 17.009) 17.390 4.375 ( -10.826 10.826 0.384) 15.315 6.187 ( -18.751 18.751 6.170) 27.227 6.321 ( -15.926 15.926 5.610) 23.211 10.622 ( -14.289 14.289 -31.483) 37.410 ======================= Grid point 41 (31/145) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 2.595 -2.595 4.727) 5.985 2.214 ( 4.576 -4.576 16.758) 17.964 4.551 ( -7.266 7.266 -5.492) 11.652 6.578 ( -11.563 11.563 1.656) 16.436 6.593 ( -7.231 7.231 -4.594) 11.211 10.622 ( -16.143 16.143 -29.307) 37.150 ======================= Grid point 42 (32/145) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 3.938 -3.938 2.160) 5.974 2.271 ( 6.863 -6.863 16.035) 18.743 4.578 ( -2.885 2.885 -10.129) 10.920 6.542 ( 0.857 -0.857 -16.649) 16.693 6.734 ( -2.423 2.423 -2.565) 4.280 10.685 ( -15.743 15.743 -23.601) 32.446 ======================= Grid point 43 (33/145) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 5.055 -5.055 -0.083) 7.149 2.264 ( 9.176 -9.176 14.686) 19.598 4.454 ( 2.107 -2.107 -13.266) 13.597 6.201 ( 7.058 -7.058 -26.501) 28.318 6.626 ( 7.570 -7.570 -6.209) 12.376 10.789 ( -13.272 13.272 -16.571) 25.038 ======================= Grid point 44 (34/145) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 5.867 -5.867 -1.690) 8.468 2.187 ( 11.268 -11.268 12.421) 20.204 4.187 ( 7.541 -7.541 -14.501) 18.001 5.659 ( 11.585 -11.585 -30.434) 34.563 6.259 ( 17.115 -17.115 -8.714) 25.725 10.904 ( -10.217 10.217 -10.157) 17.662 ======================= Grid point 45 (35/145) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 6.438 -6.438 -2.397) 9.415 2.033 ( 12.992 -12.992 8.812) 20.377 3.794 ( 13.235 -13.235 -13.138) 22.867 5.029 ( 14.823 -14.823 -26.526) 33.809 5.678 ( 24.675 -24.675 -9.104) 36.063 11.022 ( -7.991 7.991 -5.043) 12.375 ======================= Grid point 46 (36/145) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 6.972 -6.972 -1.946) 10.050 1.796 ( 14.340 -14.340 3.918) 20.655 3.306 ( 18.901 -18.901 -8.278) 27.983 4.429 ( 16.757 -16.757 -15.111) 28.106 4.977 ( 28.727 -28.727 -6.308) 41.113 11.154 ( -6.978 6.978 -1.535) 9.987 ======================= Grid point 47 (37/145) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 7.875 -7.875 0.000) 11.137 1.481 ( 15.206 -15.206 0.000) 21.504 2.769 ( 24.100 -24.100 0.000) 34.082 3.956 ( 17.347 -17.347 0.000) 24.532 4.286 ( 28.241 -28.241 0.000) 39.939 11.300 ( -6.536 6.536 -0.000) 9.243 ======================= Grid point 52 (38/145) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 0.000 -0.000 17.078) 17.078 1.451 ( 0.000 -0.000 17.078) 17.078 2.803 ( 0.000 -0.000 28.607) 28.607 3.853 ( 0.000 -0.000 15.007) 15.007 3.853 ( 0.000 -0.000 15.007) 15.007 10.868 ( -0.000 0.000 -29.179) 29.179 ======================= Grid point 53 (39/145) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -1.537 1.537 15.060) 15.216 1.679 ( -3.134 3.134 15.802) 16.412 3.151 ( -5.015 5.015 22.406) 23.502 4.125 ( -10.762 10.762 11.774) 19.242 4.147 ( -12.570 12.570 12.200) 21.560 10.535 ( -3.548 3.548 -36.075) 36.422 ======================= Grid point 54 (40/145) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( -1.267 1.267 12.749) 12.874 1.926 ( -2.608 2.608 15.959) 16.379 3.522 ( -8.797 8.797 14.845) 19.368 4.592 ( -19.650 19.650 8.807) 29.151 4.680 ( -22.547 22.547 10.261) 33.496 10.226 ( -8.164 8.164 -41.652) 43.222 ======================= Grid point 55 (41/145) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -0.094 0.094 10.504) 10.505 2.153 ( -0.945 0.945 17.155) 17.207 3.865 ( -10.315 10.315 6.823) 16.105 5.176 ( -23.912 23.912 5.823) 34.314 5.344 ( -25.654 25.654 8.167) 37.188 9.970 ( -13.198 13.198 -45.907) 49.557 ======================= Grid point 56 (42/145) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 1.362 -1.362 8.214) 8.437 2.354 ( 1.050 -1.050 18.435) 18.495 4.131 ( -10.050 10.050 -0.614) 14.226 5.765 ( -23.105 23.105 2.881) 32.803 5.956 ( -21.088 21.088 3.633) 30.043 9.799 ( -18.562 18.562 -47.082) 53.906 ======================= Grid point 57 (43/145) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 2.914 -2.914 5.818) 7.130 2.517 ( 3.489 -3.489 19.177) 19.801 4.299 ( -8.436 8.436 -6.770) 13.717 6.255 ( -18.140 18.140 0.221) 25.654 6.320 ( -11.484 11.484 -6.153) 17.368 9.769 ( -23.495 23.495 -41.593) 53.236 ======================= Grid point 58 (44/145) ======================= q-point: (-0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 4.425 -4.425 3.446) 7.144 2.623 ( 6.259 -6.259 18.906) 20.876 4.358 ( -5.666 5.666 -11.160) 13.738 6.324 ( -2.008 2.008 -19.189) 19.398 6.569 ( -10.159 10.159 -2.010) 14.507 9.920 ( -25.078 25.078 -29.817) 46.335 ======================= Grid point 60 (45/145) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 5.704 -5.704 1.380) 8.184 2.655 ( 9.069 -9.069 17.098) 21.374 4.305 ( -1.907 1.907 -13.239) 13.511 6.021 ( 4.352 -4.352 -27.426) 28.108 6.656 ( -0.307 0.307 -3.700) 3.725 10.192 ( -22.140 22.140 -18.004) 36.119 ======================= Grid point 61 (46/145) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 6.587 -6.587 -0.062) 9.315 2.594 ( 11.549 -11.549 13.122) 20.951 4.150 ( 2.691 -2.691 -12.297) 12.872 5.560 ( 8.552 -8.552 -26.215) 28.870 6.498 ( 10.093 -10.093 -4.475) 14.959 10.485 ( -17.089 17.089 -9.361) 25.917 ======================= Grid point 62 (47/145) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 7.026 -7.026 -0.603) 9.954 2.426 ( 13.365 -13.365 6.828) 20.097 3.914 ( 7.952 -7.952 -7.666) 13.610 5.084 ( 11.816 -11.816 -15.857) 23.037 6.114 ( 19.439 -19.439 -3.542) 27.718 10.745 ( -12.343 12.343 -3.577) 17.818 ======================= Grid point 63 (48/145) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 7.095 -7.095 0.000) 10.034 2.149 ( 14.340 -14.340 0.000) 20.280 3.626 ( 13.551 -13.551 0.000) 19.164 4.693 ( 14.513 -14.513 0.000) 20.525 5.570 ( 26.058 -26.058 0.000) 36.852 10.965 ( -9.006 9.006 -0.000) 12.736 ======================= Grid point 70 (49/145) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 0.000 -0.000 13.997) 13.997 1.803 ( 0.000 -0.000 13.997) 13.997 3.335 ( 0.000 -0.000 18.635) 18.635 4.101 ( 0.000 -0.000 6.579) 6.579 4.101 ( 0.000 -0.000 6.579) 6.579 10.028 ( -0.000 0.000 -45.343) 45.343 ======================= Grid point 71 (50/145) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -0.878 0.878 12.147) 12.210 2.006 ( -4.172 4.172 13.093) 14.360 3.552 ( -3.079 3.079 13.340) 14.033 4.289 ( -12.025 12.025 2.715) 17.221 4.322 ( -14.736 14.736 3.346) 21.107 9.532 ( -5.339 5.339 -52.454) 52.995 ======================= Grid point 72 (51/145) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -0.427 0.427 10.154) 10.172 2.266 ( -4.872 4.872 13.921) 15.533 3.764 ( -5.285 5.285 6.869) 10.151 4.690 ( -21.353 21.353 0.182) 30.198 4.821 ( -25.325 25.325 2.658) 35.913 9.096 ( -11.357 11.357 -57.624) 59.820 ======================= Grid point 73 (52/145) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 0.886 -0.886 8.083) 8.180 2.529 ( -3.400 3.400 15.904) 16.615 3.935 ( -6.360 6.360 -0.199) 8.997 5.221 ( -25.344 25.344 -1.346) 35.867 5.452 ( -26.148 26.148 1.976) 37.032 8.765 ( -18.556 18.556 -59.246) 64.798 ======================= Grid point 74 (53/145) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 2.498 -2.498 5.894) 6.871 2.770 ( -0.624 0.624 18.101) 18.123 4.044 ( -6.713 6.713 -6.760) 11.654 5.766 ( -23.922 23.922 -2.130) 33.897 5.941 ( -16.363 16.363 -4.962) 23.666 8.651 ( -28.041 28.041 -51.296) 64.837 ======================= Grid point 75 (54/145) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 4.139 -4.139 3.709) 6.930 2.954 ( 3.268 -3.268 19.238) 19.786 4.087 ( -6.389 6.389 -11.598) 14.702 6.034 ( -4.332 4.332 -18.390) 19.383 6.223 ( -18.211 18.211 -2.390) 25.865 8.894 ( -34.256 34.256 -32.344) 58.250 ======================= Grid point 76 (55/145) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 5.590 -5.590 1.798) 8.108 3.041 ( 7.592 -7.592 17.104) 20.195 4.077 ( -5.077 5.077 -12.728) 14.613 5.801 ( 2.183 -2.183 -23.222) 23.426 6.514 ( -9.509 9.509 -2.288) 13.641 9.388 ( -31.908 31.908 -15.971) 47.868 ======================= Grid point 77 (56/145) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 6.633 -6.633 0.471) 9.392 2.984 ( 11.034 -11.034 9.755) 18.403 4.038 ( -2.101 2.101 -8.222) 8.743 5.481 ( 5.797 -5.797 -15.350) 17.402 6.591 ( 0.785 -0.785 -1.689) 2.021 9.919 ( -25.361 25.361 -6.009) 36.366 ======================= Grid point 78 (57/145) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 7.121 -7.121 0.000) 10.070 2.766 ( 12.809 -12.809 0.000) 18.115 3.987 ( 2.574 -2.574 0.000) 3.641 5.225 ( 8.835 -8.835 0.000) 12.495 6.445 ( 11.019 -11.019 0.000) 15.584 10.380 ( -18.289 18.289 -0.000) 25.864 ======================= Grid point 87 (58/145) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 0.000 -0.000 10.574) 10.574 2.081 ( 0.000 -0.000 10.574) 10.574 3.657 ( 0.000 -0.000 10.277) 10.277 4.149 ( -0.000 0.000 -1.947) 1.947 4.149 ( -0.000 0.000 -1.947) 1.947 8.833 ( -0.000 0.000 -59.559) 59.559 ======================= Grid point 88 (59/145) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -0.704 0.704 8.771) 8.827 2.266 ( -5.960 5.960 9.825) 12.946 3.769 ( -1.402 1.402 6.213) 6.522 4.262 ( -13.188 13.188 -4.442) 19.172 4.315 ( -17.479 17.479 -3.259) 24.932 8.204 ( -6.129 6.129 -63.564) 64.152 ======================= Grid point 89 (60/145) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( -0.083 0.083 7.005) 7.006 2.547 ( -8.083 8.083 10.843) 15.756 3.850 ( -1.905 1.905 1.184) 2.942 4.626 ( -23.014 23.014 -4.969) 32.924 4.835 ( -28.602 28.602 -0.240) 40.449 7.690 ( -13.110 13.110 -64.528) 67.139 ======================= Grid point 90 (61/145) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( 1.457 -1.457 5.077) 5.479 2.860 ( -7.410 7.410 13.026) 16.718 3.877 ( -2.024 2.024 -4.341) 5.200 5.149 ( -26.823 26.823 -4.147) 38.160 5.472 ( -23.308 23.308 0.813) 32.973 7.407 ( -25.651 25.651 -57.526) 68.009 ======================= Grid point 91 (62/145) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 3.187 -3.187 3.067) 5.452 3.161 ( -4.126 4.126 16.249) 17.265 3.845 ( -2.684 2.684 -10.367) 11.040 5.703 ( -24.819 24.819 -2.748) 35.207 5.742 ( -5.910 5.910 -11.410) 14.144 7.669 ( -41.441 41.441 -31.592) 66.579 ======================= Grid point 92 (63/145) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 4.774 -4.774 1.269) 6.870 3.367 ( 4.111 -4.111 16.295) 17.302 3.796 ( -6.454 6.454 -13.324) 16.150 5.626 ( 0.910 -0.910 -12.775) 12.840 6.175 ( -18.448 18.448 -1.330) 26.124 8.404 ( -41.401 41.401 -10.585) 59.499 ======================= Grid point 93 (64/145) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 5.989 -5.989 0.000) 8.470 3.286 ( 9.984 -9.984 0.000) 14.120 3.884 ( -6.753 6.753 -0.000) 9.550 5.495 ( 3.405 -3.405 0.000) 4.815 6.485 ( -9.333 9.333 -0.000) 13.199 9.210 ( -34.124 34.124 -0.000) 48.258 ======================= Grid point 104 (65/145) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 0.000 -0.000 6.825) 6.825 2.278 ( 0.000 -0.000 6.825) 6.825 3.817 ( 0.000 -0.000 4.261) 4.261 4.042 ( -0.000 0.000 -6.711) 6.711 4.042 ( -0.000 0.000 -6.711) 6.711 7.412 ( -0.000 0.000 -63.662) 63.662 ======================= Grid point 105 (66/145) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( -0.881 0.881 5.139) 5.288 2.447 ( -8.074 8.074 6.082) 12.937 3.851 ( 0.054 -0.054 1.484) 1.486 4.127 ( -14.098 14.098 -6.555) 20.988 4.219 ( -21.521 21.521 -4.120) 30.713 6.774 ( -5.190 5.190 -59.414) 59.866 ======================= Grid point 106 (67/145) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( -0.046 0.046 3.549) 3.549 2.744 ( -11.451 11.451 6.281) 17.369 3.843 ( 0.918 -0.918 -1.198) 1.766 4.507 ( -24.298 24.298 -4.646) 34.675 4.876 ( -33.245 33.245 5.421) 47.327 6.322 ( -12.041 12.041 -52.744) 55.425 ======================= Grid point 107 (68/145) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 1.715 -1.715 1.730) 2.979 3.088 ( -12.547 12.547 6.094) 18.761 3.778 ( 2.722 -2.722 -3.245) 5.035 5.071 ( -27.803 27.803 -2.103) 39.376 5.537 ( -8.981 8.981 5.039) 13.664 6.357 ( -42.091 42.091 -30.211) 66.753 ======================= Grid point 108 (69/145) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 3.421 -3.421 0.000) 4.838 3.427 ( -12.762 12.762 -0.000) 18.049 3.649 ( 5.920 -5.920 0.000) 8.372 5.571 ( 0.457 -0.457 0.000) 0.646 5.668 ( -25.210 25.210 -0.000) 35.653 7.313 ( -48.709 48.709 -0.000) 68.884 ======================= Grid point 123 (70/145) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 0.000 -0.000 3.136) 3.136 2.390 ( 0.000 -0.000 3.136) 3.136 3.867 ( 0.000 -0.000 0.523) 0.523 3.891 ( -0.000 0.000 -5.599) 5.599 3.891 ( -0.000 0.000 -5.599) 5.599 6.126 ( -0.000 0.000 -45.408) 45.408 ======================= Grid point 124 (71/145) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( -1.173 1.173 1.640) 2.333 2.539 ( -9.662 9.662 2.060) 13.819 3.858 ( 0.763 -0.763 -0.271) 1.112 4.010 ( -14.570 14.570 -3.023) 20.826 4.166 ( -27.485 27.485 -0.557) 38.874 5.734 ( -1.290 1.290 -27.164) 27.225 ======================= Grid point 125 (72/145) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( -0.081 0.081 -0.000) 0.114 2.818 ( -13.082 13.082 -0.000) 18.500 3.824 ( 2.074 -2.074 0.000) 2.932 4.450 ( -24.790 24.790 -0.000) 35.059 5.047 ( -46.618 46.618 -0.000) 65.928 5.576 ( -0.002 0.002 -0.000) 0.002 ======================= Grid point 143 (73/145) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 0.000 -0.000 0.000) 0.000 2.424 ( 0.000 -0.000 0.000) 0.000 3.823 ( 0.000 -0.000 0.000) 0.000 3.823 ( 0.000 -0.000 0.000) 0.000 3.865 ( 0.000 -0.000 0.000) 0.000 5.576 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 304 (74/145) ======================= q-point: ( 0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 0.000 3.601 16.349) 16.741 1.171 ( 0.000 11.212 18.043) 21.243 2.260 ( 0.000 18.455 33.260) 38.037 3.605 ( 0.000 12.247 18.268) 21.994 3.705 ( 0.000 20.606 22.439) 30.465 11.367 ( -0.000 -0.558 -13.390) 13.402 ======================= Grid point 305 (75/145) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -2.969 0.869 14.058) 14.395 1.492 ( 1.545 11.968 15.977) 20.022 2.861 ( -8.602 18.981 25.829) 33.188 4.047 ( -14.111 15.761 17.687) 27.575 4.300 ( -7.254 29.224 24.115) 38.578 11.205 ( -0.964 0.934 -15.926) 15.982 ======================= Grid point 306 (76/145) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( -4.022 -0.415 12.588) 13.222 1.754 ( 5.676 11.304 14.305) 19.095 3.443 ( -13.477 16.903 18.293) 28.319 4.658 ( -26.024 17.080 16.044) 35.020 5.028 ( -11.626 31.822 22.614) 40.734 11.061 ( -3.729 2.849 -17.815) 18.422 ======================= Grid point 307 (77/145) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -3.769 -0.912 11.386) 12.029 1.945 ( 8.923 9.896 12.991) 18.609 3.943 ( -14.850 13.464 11.057) 22.892 5.342 ( -31.079 15.913 13.137) 37.305 5.743 ( -12.376 28.140 18.118) 35.683 10.954 ( -7.821 4.170 -19.849) 21.738 ======================= Grid point 308 (78/145) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -2.348 -1.102 9.832) 10.168 2.073 ( 10.867 7.657 11.960) 17.882 4.322 ( -13.745 9.304 4.342) 17.157 5.976 ( -28.706 12.616 9.072) 32.642 6.314 ( -10.137 19.937 11.096) 24.968 10.881 ( -12.653 4.110 -21.972) 25.686 ======================= Grid point 309 (79/145) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 0.234 -0.859 7.346) 7.400 2.145 ( 11.713 4.346 11.464) 16.956 4.557 ( -10.932 4.745 -1.663) 12.033 6.447 ( -20.599 7.338 3.800) 22.195 6.651 ( -5.964 9.773 2.180) 11.655 10.835 ( -17.582 2.543 -22.960) 29.030 ======================= Grid point 310 (80/145) ======================= q-point: (-0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 3.808 0.000 3.808) 5.386 2.167 ( 11.642 -0.000 11.642) 16.464 4.636 ( -6.816 0.000 -6.816) 9.639 6.650 ( -6.889 0.000 -6.889) 9.742 6.733 ( -3.492 0.000 -3.492) 4.938 10.819 ( -21.466 0.000 -21.466) 30.357 ======================= Grid point 322 (81/145) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 -0.075 16.140) 16.140 1.562 ( 0.000 9.195 16.384) 18.788 2.936 ( 0.000 11.665 25.910) 28.415 3.991 ( 0.000 11.617 14.793) 18.809 4.182 ( 0.000 26.516 18.533) 32.351 10.922 ( -0.000 4.323 -26.807) 27.154 ======================= Grid point 323 (82/145) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -2.257 -2.036 14.987) 15.292 1.845 ( 2.113 10.572 14.997) 18.470 3.365 ( -6.477 12.845 18.360) 23.324 4.386 ( -16.500 15.058 11.630) 25.184 4.773 ( -6.157 34.642 17.048) 39.098 10.676 ( -3.032 8.020 -31.667) 32.808 ======================= Grid point 324 (83/145) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( -2.736 -2.824 13.824) 14.373 2.080 ( 6.034 9.767 14.452) 18.457 3.770 ( -10.832 11.928 10.452) 19.206 4.943 ( -28.793 16.125 8.794) 34.153 5.442 ( -9.713 34.835 13.721) 38.679 10.462 ( -7.351 11.237 -35.732) 38.172 ======================= Grid point 325 (84/145) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -1.406 -2.692 11.959) 12.339 2.257 ( 8.767 7.301 14.708) 18.614 4.102 ( -12.372 9.765 2.987) 16.042 5.558 ( -32.651 14.742 5.887) 36.305 6.041 ( -10.033 27.672 8.160) 30.545 10.293 ( -12.855 13.162 -38.531) 42.698 ======================= Grid point 326 (85/145) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 1.569 -1.948 9.034) 9.374 2.383 ( 9.810 3.350 15.536) 18.677 4.330 ( -11.650 6.813 -3.463) 13.934 6.104 ( -28.195 11.000 2.339) 30.355 6.440 ( -7.420 16.345 -0.172) 17.952 10.189 ( -19.517 13.178 -37.956) 44.668 ======================= Grid point 327 (86/145) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 5.197 -1.167 5.562) 7.701 2.462 ( 10.112 -1.282 16.203) 19.143 4.437 ( -9.149 3.288 -8.557) 12.951 6.434 ( -14.174 3.431 -7.168) 16.250 6.585 ( -6.994 6.280 -5.974) 11.137 10.185 ( -26.085 10.655 -32.129) 42.734 ======================= Grid point 328 (87/145) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 8.282 -0.858 2.417) 8.670 2.487 ( 10.700 -5.588 15.850) 19.923 4.417 ( -5.192 -0.627 -11.987) 13.078 6.287 ( 0.506 -5.030 -23.886) 24.415 6.653 ( -5.300 -2.735 -4.001) 7.181 10.287 ( -29.779 5.952 -22.977) 38.081 ======================= Grid point 329 (88/145) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 10.384 -0.901 0.091) 10.424 2.447 ( 11.746 -9.112 13.995) 20.417 4.272 ( -0.035 -4.759 -13.343) 14.167 5.850 ( 5.215 -10.597 -30.030) 32.269 6.507 ( 4.722 -13.520 -6.091) 15.562 10.454 ( -29.422 1.030 -14.283) 32.722 ======================= Grid point 330 (89/145) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 11.660 -0.943 -1.196) 11.759 2.328 ( 12.946 -11.721 10.325) 20.288 4.015 ( 6.093 -8.954 -12.037) 16.192 5.297 ( 8.525 -14.331 -27.324) 32.010 6.115 ( 13.663 -23.741 -6.783) 28.219 10.641 ( -26.517 -2.323 -7.612) 27.686 ======================= Grid point 331 (90/145) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 12.461 -0.797 -1.284) 12.552 2.121 ( 14.093 -13.307 5.004) 20.018 3.671 ( 12.850 -13.019 -7.421) 19.741 4.756 ( 11.500 -16.449 -16.114) 25.738 5.539 ( 20.298 -30.876 -4.937) 37.279 10.828 ( -22.986 -3.447 -2.902) 23.424 ======================= Grid point 332 (91/145) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 13.153 -0.611 0.000) 13.167 1.829 ( 15.195 -13.587 0.000) 20.384 3.275 ( 19.717 -16.629 0.000) 25.793 4.328 ( 14.469 -16.801 0.000) 22.172 4.890 ( 23.889 -32.914 0.000) 40.670 11.018 ( -19.588 -2.662 -0.000) 19.768 ======================= Grid point 339 (92/145) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 0.000 -0.300 14.498) 14.501 1.905 ( 0.000 8.519 13.840) 16.252 3.418 ( 0.000 7.363 16.769) 18.314 4.238 ( 0.000 11.548 6.674) 13.338 4.507 ( 0.000 32.119 9.872) 33.602 10.130 ( -0.000 8.702 -43.516) 44.377 ======================= Grid point 340 (93/145) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -0.691 -1.244 13.573) 13.647 2.164 ( 0.269 9.778 13.188) 16.420 3.684 ( -4.588 7.965 9.978) 13.566 4.555 ( -18.915 15.175 3.230) 24.464 5.054 ( -5.657 39.335 7.838) 40.506 9.760 ( -4.858 14.006 -49.321) 51.501 ======================= Grid point 341 (94/145) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 0.520 -1.212 11.794) 11.867 2.405 ( 2.367 7.911 14.267) 16.484 3.916 ( -7.962 7.435 2.713) 11.226 5.053 ( -31.654 16.238 1.251) 35.598 5.647 ( -8.816 35.979 4.679) 37.338 9.453 ( -10.818 18.775 -52.763) 57.039 ======================= Grid point 342 (95/145) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 3.277 -0.771 9.116) 9.718 2.609 ( 4.224 4.039 16.240) 17.259 4.086 ( -9.563 6.317 -4.069) 12.162 5.617 ( -34.021 14.621 -0.231) 37.031 6.111 ( -8.316 23.857 -1.977) 25.342 9.262 ( -18.795 22.691 -50.564) 58.522 ======================= Grid point 343 (96/145) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 6.425 -0.639 6.093) 8.877 2.763 ( 5.968 -0.761 17.751) 18.743 4.180 ( -9.424 4.714 -9.409) 14.127 6.082 ( -24.387 8.533 -4.909) 26.299 6.305 ( -7.579 11.105 -10.815) 17.255 9.278 ( -28.259 23.298 -39.262) 53.693 ======================= Grid point 344 (97/145) ======================= q-point: (-0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 9.060 -0.991 3.334) 9.705 2.849 ( 8.011 -5.596 17.450) 20.000 4.194 ( -7.555 2.561 -12.362) 14.713 6.047 ( -2.073 -2.971 -24.277) 24.546 6.487 ( -14.816 5.184 -3.337) 16.047 9.519 ( -34.681 17.911 -24.180) 45.916 ======================= Grid point 345 (98/145) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 10.888 -1.510 1.233) 11.061 2.841 ( 10.120 -9.791 14.162) 19.971 4.133 ( -4.004 -0.270 -11.886) 12.545 5.679 ( 2.134 -8.765 -25.807) 27.338 6.565 ( -4.434 -4.834 -3.239) 7.315 9.874 ( -35.628 9.724 -12.505) 38.990 ======================= Grid point 346 (99/145) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 11.930 -1.792 0.052) 12.064 2.713 ( 11.863 -12.692 7.596) 18.961 4.016 ( 1.001 -3.942 -7.374) 8.421 5.272 ( 4.788 -12.585 -16.150) 21.027 6.404 ( 6.072 -15.748 -2.562) 17.072 10.235 ( -32.654 2.616 -4.878) 33.120 ======================= Grid point 347 (100/145) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 12.362 -1.576 0.000) 12.462 2.462 ( 13.142 -13.861 0.000) 19.101 3.860 ( 6.853 -8.368 0.000) 10.816 4.950 ( 7.791 -15.125 0.000) 17.013 6.034 ( 14.642 -25.147 0.000) 29.099 10.554 ( -27.995 -1.846 -0.000) 28.056 ======================= Grid point 356 (101/145) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 0.000 1.381 11.988) 12.067 2.183 ( 0.000 8.504 10.718) 13.682 3.702 ( 0.000 3.932 8.688) 9.537 4.292 ( 0.000 11.995 -1.629) 12.105 4.630 ( 0.000 37.474 1.429) 37.501 8.966 ( -0.000 11.677 -58.718) 59.868 ======================= Grid point 357 (102/145) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 2.572 1.654 10.537) 10.971 2.438 ( -4.272 9.362 11.046) 15.097 3.828 ( -2.629 3.599 3.139) 5.451 4.546 ( -21.443 15.955 -3.456) 26.950 5.146 ( -5.786 42.908 1.063) 43.309 8.484 ( -6.123 18.471 -62.116) 65.093 ======================= Grid point 358 (103/145) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 4.763 1.662 8.177) 9.608 2.719 ( -3.904 7.297 13.310) 15.673 3.908 ( -4.654 2.999 -2.950) 6.274 5.023 ( -34.374 17.108 -3.224) 38.531 5.675 ( -8.202 32.954 -1.452) 33.990 8.157 ( -14.385 27.299 -59.219) 66.777 ======================= Grid point 359 (104/145) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( 7.225 1.097 5.548) 9.175 2.979 ( -1.385 3.124 16.255) 16.610 3.935 ( -6.299 2.843 -8.906) 11.273 5.575 ( -34.197 14.678 -2.756) 37.316 5.950 ( -5.940 13.785 -12.082) 19.268 8.162 ( -26.592 36.062 -42.505) 61.760 ======================= Grid point 360 (105/145) ======================= q-point: (-0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 9.388 0.105 3.076) 9.879 3.167 ( 3.147 -3.168 17.585) 18.143 3.924 ( -7.774 3.648 -12.854) 15.459 5.785 ( -4.098 -1.231 -18.946) 19.423 6.123 ( -24.564 12.237 -3.931) 27.724 8.569 ( -36.246 32.808 -21.351) 53.348 ======================= Grid point 362 (106/145) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 10.935 -0.967 1.130) 11.035 3.201 ( 8.007 -9.648 11.460) 16.986 3.925 ( -7.649 4.041 -9.362) 12.747 5.542 ( 0.047 -6.834 -14.931) 16.421 6.429 ( -15.591 4.492 -1.472) 16.292 9.154 ( -39.358 21.820 -7.919) 45.693 ======================= Grid point 363 (107/145) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 11.766 -1.715 0.000) 11.890 3.031 ( 10.446 -12.459 0.000) 16.259 3.971 ( -3.978 0.931 -0.000) 4.085 5.345 ( 1.994 -10.134 0.000) 10.328 6.526 ( -4.097 -5.609 0.000) 6.946 9.734 ( -37.483 10.894 -0.000) 39.034 ======================= Grid point 374 (108/145) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 0.000 4.168 8.727) 9.671 2.386 ( 0.000 8.894 7.170) 11.424 3.828 ( 0.000 0.929 2.891) 3.036 4.192 ( 0.000 12.722 -6.349) 14.219 4.606 ( 0.000 43.121 -2.508) 43.193 7.548 ( -0.000 12.557 -64.452) 65.663 ======================= Grid point 375 (109/145) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( 6.089 4.767 6.450) 10.070 2.657 ( -9.754 10.094 8.108) 16.210 3.848 ( -0.603 -0.324 -0.850) 1.091 4.434 ( -23.994 16.996 -5.480) 29.909 5.153 ( -6.319 44.498 1.132) 44.958 7.059 ( -6.657 22.110 -60.939) 65.167 ======================= Grid point 376 (110/145) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( 7.579 3.575 4.144) 9.348 2.988 ( -10.520 9.678 9.766) 17.312 3.811 ( -0.552 -1.807 -4.787) 5.146 4.945 ( -36.602 18.290 -2.870) 41.018 5.613 ( -5.330 18.578 -3.355) 19.616 6.951 ( -19.581 43.994 -42.753) 64.395 ======================= Grid point 377 (111/145) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 9.167 1.960 1.870) 9.559 3.321 ( -8.617 6.798 12.830) 16.884 3.708 ( -0.536 -2.578 -10.090) 10.428 5.529 ( -28.344 11.901 -0.313) 30.742 5.640 ( -8.985 4.518 -11.616) 15.365 7.504 ( -32.996 49.262 -14.366) 61.007 ======================= Grid point 378 (112/145) ======================= q-point: (-0.31 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 10.353 0.326 0.000) 10.358 3.475 ( 6.662 -9.369 0.000) 11.496 3.673 ( -11.709 8.756 -0.000) 14.621 5.518 ( -0.869 -4.813 0.000) 4.891 6.081 ( -27.073 12.432 -0.000) 29.791 8.332 ( -38.933 36.226 -0.000) 53.180 ======================= Grid point 391 (113/145) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 0.000 6.990 4.682) 8.414 2.506 ( 0.000 9.469 3.489) 10.092 3.853 ( -0.000 -1.187 -0.161) 1.198 4.048 ( 0.000 13.348 -5.399) 14.399 4.573 ( 0.000 51.186 0.718) 51.191 6.210 ( -0.000 9.052 -49.528) 50.348 ======================= Grid point 392 (114/145) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( 7.824 6.476 2.139) 10.380 2.789 ( -13.311 11.754 3.163) 18.037 3.818 ( 0.863 -2.921 -1.086) 3.234 4.337 ( -26.013 17.789 -2.486) 31.612 5.287 ( -7.572 45.154 13.083) 47.617 5.888 ( -5.694 23.848 -39.504) 46.495 ======================= Grid point 393 (115/145) ======================= q-point: (-0.38 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 8.487 4.194 0.000) 9.467 3.112 ( -14.742 12.606 -0.000) 19.397 3.744 ( 2.609 -5.193 0.000) 5.811 4.913 ( -37.797 19.239 -0.000) 42.412 5.563 ( -0.730 -1.553 0.000) 1.716 6.435 ( -24.738 64.090 -0.000) 68.698 ======================= Grid point 410 (116/145) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 0.000 9.776 0.000) 9.776 2.557 ( 0.000 8.233 0.000) 8.233 3.846 ( -0.000 -1.846 0.000) 1.846 3.983 ( 0.000 13.574 0.000) 13.574 4.616 ( 0.000 62.295 0.000) 62.295 5.574 ( -0.000 -0.292 0.000) 0.292 ======================= Grid point 608 (117/145) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 0.000 -2.033 14.872) 15.010 2.155 ( 0.000 12.902 13.501) 18.675 3.635 ( 0.000 10.765 11.974) 16.102 4.575 ( 0.000 16.985 7.055) 18.392 5.328 ( 0.000 36.318 14.488) 39.102 10.377 ( -0.000 11.523 -37.512) 39.242 ======================= Grid point 609 (118/145) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( -0.399 -1.681 14.475) 14.577 2.423 ( 4.575 12.611 12.538) 18.362 3.875 ( -6.198 8.052 5.199) 11.414 4.931 ( -17.481 16.902 3.891) 24.625 5.876 ( -3.986 30.875 9.434) 32.529 10.092 ( -4.530 13.061 -41.997) 44.214 ======================= Grid point 610 (119/145) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 0.818 -1.284 13.270) 13.357 2.613 ( 9.300 10.033 12.225) 18.347 4.067 ( -10.349 5.294 -1.289) 11.696 5.411 ( -28.725 14.534 1.770) 32.241 6.287 ( -5.354 20.130 1.496) 20.883 9.833 ( -10.961 11.853 -43.806) 46.686 ======================= Grid point 611 (120/145) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 3.548 -0.766 10.830) 11.422 2.719 ( 12.049 5.605 12.420) 18.189 4.193 ( -11.670 2.625 -6.682) 13.701 5.900 ( -29.581 9.897 -0.568) 31.198 6.461 ( -4.818 7.732 -9.132) 12.899 9.636 ( -20.112 7.374 -40.419) 45.745 ======================= Grid point 612 (121/145) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 7.264 0.000 7.264) 10.273 2.752 ( 12.717 -0.000 12.717) 17.985 4.236 ( -10.311 0.000 -10.311) 14.582 6.182 ( -13.305 0.000 -13.305) 18.817 6.424 ( -10.928 -0.000 -10.928) 15.454 9.560 ( -31.251 0.000 -31.251) 44.196 ======================= Grid point 626 (122/145) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 0.000 -1.376 14.364) 14.429 2.431 ( 0.000 12.749 10.855) 16.744 3.818 ( 0.000 5.759 4.464) 7.287 4.644 ( 0.000 17.873 -0.699) 17.887 5.544 ( 0.000 38.012 4.942) 38.332 9.330 ( -0.000 18.983 -54.340) 57.560 ======================= Grid point 627 (123/145) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 1.782 -0.838 13.776) 13.916 2.683 ( 1.875 11.880 10.454) 15.936 3.914 ( -4.586 3.509 -1.392) 5.940 4.943 ( -19.293 17.968 -2.297) 26.464 5.970 ( -3.475 27.493 -0.869) 27.726 8.977 ( -6.232 22.323 -54.676) 59.385 ======================= Grid point 628 (124/145) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 5.226 0.076 11.301) 12.451 2.885 ( 4.478 7.408 12.021) 14.814 3.969 ( -8.194 1.973 -7.036) 10.979 5.397 ( -30.362 15.096 -2.411) 33.993 6.175 ( -4.391 12.096 -11.707) 17.396 8.772 ( -15.133 22.408 -46.393) 53.698 ======================= Grid point 629 (125/145) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 9.227 0.887 7.575) 11.971 3.015 ( 6.635 0.500 13.847) 15.363 3.987 ( -9.958 1.395 -11.043) 14.935 5.827 ( -23.324 6.621 -7.019) 25.241 6.112 ( -10.114 2.288 -18.868) 21.530 8.789 ( -26.606 15.656 -30.976) 43.732 ======================= Grid point 630 (126/145) ======================= q-point: (-0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 12.449 1.182 3.925) 13.106 3.048 ( 8.279 -6.734 12.701) 16.590 3.981 ( -9.038 1.076 -11.263) 14.481 5.672 ( -2.327 -8.786 -25.264) 26.850 6.281 ( -20.773 1.682 -3.490) 21.131 9.001 ( -37.720 4.139 -16.724) 41.469 ======================= Grid point 631 (127/145) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 14.279 1.103 1.275) 14.378 2.955 ( 9.466 -11.807 7.035) 16.688 3.964 ( -5.346 -0.513 -6.775) 8.645 5.309 ( -1.051 -13.690 -16.980) 21.836 6.378 ( -8.709 -9.428 -2.098) 13.005 9.331 ( -44.673 -5.802 -6.667) 45.539 ======================= Grid point 632 (128/145) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 14.815 1.138 0.000) 14.858 2.734 ( 10.748 -13.593 0.000) 17.329 3.934 ( -0.188 -3.880 0.000) 3.885 5.042 ( 0.600 -16.278 0.000) 16.289 6.223 ( 2.019 -21.539 0.000) 21.634 9.709 ( -45.610 -11.500 -0.000) 47.038 ======================= Grid point 643 (129/145) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 0.000 1.399 12.183) 12.263 2.640 ( 0.000 12.869 7.572) 14.931 3.853 ( 0.000 1.110 -0.848) 1.397 4.568 ( 0.000 19.200 -5.245) 19.903 5.579 ( 0.000 35.943 -0.971) 35.956 7.999 ( -0.000 26.650 -60.877) 66.455 ======================= Grid point 644 (130/145) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 6.629 2.632 10.136) 12.394 2.897 ( -4.619 10.981 8.521) 14.647 3.833 ( -2.376 -1.107 -5.168) 5.795 4.859 ( -21.376 19.248 -4.348) 29.091 5.847 ( -2.653 16.261 -9.833) 19.187 7.771 ( -8.208 35.893 -47.578) 60.161 ======================= Grid point 645 (131/145) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 10.983 3.344 6.226) 13.061 3.162 ( -3.755 5.380 12.372) 14.004 3.769 ( -4.943 -1.615 -10.105) 11.364 5.336 ( -31.559 15.317 -2.132) 35.144 5.783 ( -3.907 0.338 -20.380) 20.753 7.924 ( -18.991 34.400 -25.624) 46.911 ======================= Grid point 646 (132/145) ======================= q-point: (-0.31 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 13.482 2.862 2.627) 14.031 3.332 ( 2.949 -5.568 13.101) 14.538 3.718 ( -9.689 3.170 -11.844) 15.627 5.506 ( -2.865 -7.383 -13.802) 15.913 5.881 ( -31.265 9.809 -2.894) 32.895 8.325 ( -30.114 20.671 -9.954) 37.858 ======================= Grid point 647 (133/145) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 14.490 1.862 0.000) 14.609 3.232 ( 7.217 -12.040 0.000) 14.038 3.817 ( -9.303 4.082 -0.000) 10.159 5.335 ( -2.257 -11.577 0.000) 11.795 6.241 ( -21.375 1.516 -0.000) 21.429 8.815 ( -39.741 5.468 -0.000) 40.115 ======================= Grid point 660 (134/145) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( 0.000 5.201 7.653) 9.253 2.770 ( -0.000 13.071 3.883) 13.636 3.807 ( -0.000 -2.990 -2.529) 3.916 4.446 ( 0.000 20.444 -4.660) 20.968 5.546 ( -0.000 23.175 -0.873) 23.191 6.746 ( -0.000 41.823 -45.524) 61.819 ======================= Grid point 661 (135/145) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 11.866 6.278 3.603) 13.899 3.055 ( -12.827 11.486 4.512) 17.800 3.721 ( 0.628 -5.753 -3.549) 6.789 4.781 ( -23.423 20.201 -1.927) 30.990 5.584 ( -1.084 -0.818 -9.746) 9.840 7.024 ( -9.925 52.927 -16.392) 56.289 ======================= Grid point 662 (136/145) ======================= q-point: (-0.31 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( 13.498 4.913 0.000) 14.364 3.373 ( -14.300 10.309 -0.000) 17.628 3.586 ( 3.171 -8.753 0.000) 9.310 5.325 ( -34.615 16.469 -0.000) 38.333 5.483 ( -1.619 -5.993 0.000) 6.208 7.642 ( -20.150 39.158 -0.000) 44.038 ======================= Grid point 679 (137/145) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( 0.000 7.345 0.000) 7.345 2.814 ( 0.000 13.171 0.000) 13.171 3.772 ( -0.000 -4.875 0.000) 4.875 4.389 ( 0.000 20.963 0.000) 20.963 5.553 ( -0.000 -2.001 0.000) 2.001 6.173 ( 0.000 67.400 -0.000) 67.400 ======================= Grid point 913 (138/145) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 0.000 -1.027 14.876) 14.911 2.941 ( -0.000 13.388 7.550) 15.370 3.865 ( -0.000 -0.448 -5.471) 5.489 4.999 ( 0.000 17.772 -3.743) 18.162 6.122 ( 0.000 13.169 -11.179) 17.274 8.604 ( -0.000 21.981 -48.512) 53.259 ======================= Grid point 914 (139/145) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 4.302 -0.898 13.588) 14.281 3.141 ( 3.825 10.217 7.134) 13.035 3.791 ( -5.857 -2.673 -9.460) 11.443 5.253 ( -18.014 14.815 -3.233) 23.547 6.003 ( -2.019 -0.345 -23.642) 23.730 8.390 ( -8.581 14.447 -34.460) 38.338 ======================= Grid point 915 (140/145) ======================= q-point: (-0.31 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 9.554 0.000 9.554) 13.512 3.223 ( 7.480 0.000 7.480) 10.579 3.750 ( -10.772 0.000 -10.772) 15.234 5.557 ( -12.472 0.000 -12.472) 17.639 5.740 ( -17.520 -0.000 -17.520) 24.777 8.329 ( -19.915 0.000 -19.915) 28.165 ======================= Grid point 931 (141/145) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( 0.000 1.651 11.543) 11.661 3.071 ( -0.000 13.193 3.869) 13.749 3.716 ( -0.000 -5.128 -6.800) 8.516 4.907 ( 0.000 19.142 -3.595) 19.477 5.742 ( 0.000 -0.260 -19.803) 19.805 7.715 ( -0.000 34.605 -26.829) 43.787 ======================= Grid point 932 (142/145) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( 10.509 2.621 6.650) 12.710 3.291 ( -5.750 8.639 6.260) 12.120 3.569 ( -2.323 -6.804 -8.889) 11.432 5.195 ( -19.367 15.496 -1.237) 24.834 5.478 ( -1.894 -8.222 -16.582) 18.605 7.878 ( -9.503 20.033 -10.842) 24.682 ======================= Grid point 933 (143/145) ======================= q-point: (-0.25 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 14.279 2.535 0.000) 14.502 3.354 ( 3.603 -11.618 0.000) 12.164 3.574 ( -11.443 7.512 -0.000) 13.689 5.273 ( -2.561 -12.831 0.000) 13.084 5.625 ( -28.644 9.600 -0.000) 30.210 8.109 ( -20.778 1.329 -0.000) 20.821 ======================= Grid point 948 (144/145) ======================= q-point: (-0.31 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( 0.000 4.537 0.000) 4.537 3.115 ( 0.000 13.099 0.000) 13.099 3.621 ( -0.000 -8.479 0.000) 8.479 4.863 ( 0.000 19.719 0.000) 19.719 5.463 ( -0.000 -6.477 0.000) 6.477 7.421 ( 0.000 39.778 0.000) 39.778 ======================= Grid point 1216 (145/145) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 6.24e-05 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.927 ( -0.000 -0.000 0.000) 0.000 3.394 ( -0.000 -11.426 0.000) 11.426 3.394 ( 0.000 11.426 0.000) 11.426 5.241 ( -0.000 -13.351 0.000) 13.351 5.241 ( 0.000 13.351 0.000) 13.351 7.881 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24576 10.0 2114.940 2114.940 2114.940 -0.000 0.000 0.000 3/24576 20.0 324.427 324.427 324.427 -0.000 0.000 0.000 3/24576 30.0 98.497 98.497 98.497 -0.000 0.000 0.000 3/24576 40.0 45.649 45.649 45.649 -0.000 0.000 0.000 3/24576 50.0 27.432 27.432 27.432 -0.000 0.000 0.000 3/24576 60.0 19.202 19.202 19.202 -0.000 0.000 0.000 3/24576 70.0 14.758 14.758 14.758 -0.000 0.000 0.000 3/24576 80.0 12.050 12.050 12.050 -0.000 0.000 0.000 3/24576 90.0 10.247 10.247 10.247 -0.000 0.000 0.000 3/24576 100.0 8.967 8.967 8.967 -0.000 0.000 0.000 3/24576 110.0 8.009 8.009 8.009 -0.000 0.000 0.000 3/24576 120.0 7.263 7.263 7.263 -0.000 0.000 0.000 3/24576 130.0 6.662 6.662 6.662 -0.000 0.000 0.000 3/24576 140.0 6.166 6.166 6.166 -0.000 0.000 0.000 3/24576 150.0 5.747 5.747 5.747 -0.000 0.000 0.000 3/24576 160.0 5.387 5.387 5.387 -0.000 0.000 0.000 3/24576 170.0 5.074 5.074 5.074 -0.000 0.000 0.000 3/24576 180.0 4.798 4.798 4.798 -0.000 0.000 0.000 3/24576 190.0 4.553 4.553 4.553 -0.000 0.000 0.000 3/24576 200.0 4.332 4.332 4.332 -0.000 0.000 0.000 3/24576 210.0 4.133 4.133 4.133 -0.000 0.000 0.000 3/24576 220.0 3.952 3.952 3.952 -0.000 0.000 0.000 3/24576 230.0 3.787 3.787 3.787 -0.000 0.000 0.000 3/24576 240.0 3.635 3.635 3.635 -0.000 0.000 0.000 3/24576 250.0 3.495 3.495 3.495 -0.000 0.000 0.000 3/24576 260.0 3.366 3.366 3.366 -0.000 0.000 0.000 3/24576 270.0 3.246 3.246 3.246 -0.000 0.000 0.000 3/24576 280.0 3.134 3.134 3.134 -0.000 0.000 0.000 3/24576 290.0 3.030 3.030 3.030 -0.000 0.000 0.000 3/24576 300.0 2.932 2.932 2.932 -0.000 0.000 0.000 3/24576 310.0 2.841 2.841 2.841 -0.000 0.000 0.000 3/24576 320.0 2.755 2.755 2.755 -0.000 0.000 0.000 3/24576 330.0 2.674 2.674 2.674 -0.000 0.000 0.000 3/24576 340.0 2.597 2.597 2.597 -0.000 0.000 0.000 3/24576 350.0 2.525 2.525 2.525 -0.000 0.000 0.000 3/24576 360.0 2.457 2.457 2.457 -0.000 0.000 0.000 3/24576 370.0 2.393 2.393 2.393 -0.000 0.000 0.000 3/24576 380.0 2.331 2.331 2.331 -0.000 0.000 0.000 3/24576 390.0 2.273 2.273 2.273 -0.000 0.000 0.000 3/24576 400.0 2.218 2.218 2.218 -0.000 0.000 0.000 3/24576 410.0 2.165 2.165 2.165 -0.000 0.000 0.000 3/24576 420.0 2.114 2.114 2.114 -0.000 0.000 0.000 3/24576 430.0 2.066 2.066 2.066 -0.000 0.000 0.000 3/24576 440.0 2.020 2.020 2.020 -0.000 0.000 0.000 3/24576 450.0 1.976 1.976 1.976 -0.000 0.000 0.000 3/24576 460.0 1.934 1.934 1.934 -0.000 0.000 0.000 3/24576 470.0 1.894 1.894 1.894 -0.000 0.000 0.000 3/24576 480.0 1.855 1.855 1.855 -0.000 0.000 0.000 3/24576 490.0 1.818 1.818 1.818 -0.000 0.000 0.000 3/24576 500.0 1.782 1.782 1.782 -0.000 0.000 0.000 3/24576 510.0 1.748 1.748 1.748 -0.000 0.000 0.000 3/24576 520.0 1.715 1.715 1.715 -0.000 0.000 0.000 3/24576 530.0 1.683 1.683 1.683 -0.000 0.000 0.000 3/24576 540.0 1.652 1.652 1.652 -0.000 0.000 0.000 3/24576 550.0 1.623 1.623 1.623 -0.000 0.000 0.000 3/24576 560.0 1.594 1.594 1.594 -0.000 0.000 0.000 3/24576 570.0 1.566 1.566 1.566 -0.000 0.000 0.000 3/24576 580.0 1.540 1.540 1.540 -0.000 0.000 0.000 3/24576 590.0 1.514 1.514 1.514 -0.000 0.000 0.000 3/24576 600.0 1.489 1.489 1.489 -0.000 0.000 0.000 3/24576 610.0 1.465 1.465 1.465 -0.000 0.000 0.000 3/24576 620.0 1.442 1.442 1.442 -0.000 0.000 0.000 3/24576 630.0 1.419 1.419 1.419 -0.000 0.000 0.000 3/24576 640.0 1.397 1.397 1.397 -0.000 0.000 0.000 3/24576 650.0 1.376 1.376 1.376 -0.000 0.000 0.000 3/24576 660.0 1.355 1.355 1.355 -0.000 0.000 0.000 3/24576 670.0 1.335 1.335 1.335 -0.000 0.000 0.000 3/24576 680.0 1.316 1.316 1.316 -0.000 0.000 0.000 3/24576 690.0 1.297 1.297 1.297 -0.000 0.000 0.000 3/24576 700.0 1.279 1.279 1.279 -0.000 0.000 0.000 3/24576 710.0 1.261 1.261 1.261 -0.000 0.000 0.000 3/24576 720.0 1.243 1.243 1.243 -0.000 0.000 0.000 3/24576 730.0 1.226 1.226 1.226 -0.000 0.000 0.000 3/24576 740.0 1.210 1.210 1.210 -0.000 0.000 0.000 3/24576 750.0 1.194 1.194 1.194 -0.000 0.000 0.000 3/24576 760.0 1.178 1.178 1.178 -0.000 0.000 0.000 3/24576 770.0 1.163 1.163 1.163 -0.000 0.000 0.000 3/24576 780.0 1.148 1.148 1.148 -0.000 0.000 0.000 3/24576 790.0 1.134 1.134 1.134 -0.000 0.000 0.000 3/24576 800.0 1.120 1.120 1.120 -0.000 0.000 0.000 3/24576 810.0 1.106 1.106 1.106 -0.000 0.000 0.000 3/24576 820.0 1.093 1.093 1.093 -0.000 0.000 0.000 3/24576 830.0 1.080 1.080 1.080 -0.000 0.000 0.000 3/24576 840.0 1.067 1.067 1.067 -0.000 0.000 0.000 3/24576 850.0 1.055 1.055 1.055 -0.000 0.000 0.000 3/24576 860.0 1.042 1.042 1.042 -0.000 0.000 0.000 3/24576 870.0 1.030 1.030 1.030 -0.000 0.000 0.000 3/24576 880.0 1.019 1.019 1.019 -0.000 0.000 0.000 3/24576 890.0 1.007 1.007 1.007 -0.000 0.000 0.000 3/24576 900.0 0.996 0.996 0.996 -0.000 0.000 0.000 3/24576 910.0 0.985 0.985 0.985 -0.000 0.000 0.000 3/24576 920.0 0.975 0.975 0.975 -0.000 0.000 0.000 3/24576 930.0 0.964 0.964 0.964 -0.000 0.000 0.000 3/24576 940.0 0.954 0.954 0.954 -0.000 0.000 0.000 3/24576 950.0 0.944 0.944 0.944 -0.000 0.000 0.000 3/24576 960.0 0.934 0.934 0.934 -0.000 0.000 0.000 3/24576 970.0 0.925 0.925 0.925 -0.000 0.000 0.000 3/24576 980.0 0.915 0.915 0.915 -0.000 0.000 0.000 3/24576 990.0 0.906 0.906 0.906 -0.000 0.000 0.000 3/24576 1000.0 0.897 0.897 0.897 -0.000 0.000 0.000 3/24576 Thermal conductivity related properties were written into "kappa-m161616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:48:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|