----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:28:34]------------------------- Compiled with OpenMP support (max 128 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.959197800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.959197800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.959197800000000 Atomic positions (fractional): *1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 *2 H 0.15277076343242 0.15277076343242 0.84722923656758 1.008 3 H 0.15277076343242 0.84722923656758 0.15277076343242 1.008 4 H 0.84722923656758 0.15277076343242 0.15277076343242 1.008 5 H 0.84722923656758 0.84722923656758 0.84722923656758 1.008 *6 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.959197800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.959197800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.959197800000000 Atomic positions (fractional): *1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 1 *2 H 0.15277076343242 0.15277076343242 0.84722923656758 1.008 > 2 3 H 0.15277076343242 0.84722923656758 0.15277076343242 1.008 > 3 4 H 0.84722923656758 0.15277076343242 0.15277076343242 1.008 > 4 5 H 0.84722923656758 0.84722923656758 0.84722923656758 1.008 > 5 *6 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.918395600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.918395600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.918395600000000 Atomic positions (fractional): *1 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 1 2 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 1 3 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 1 4 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 1 5 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 1 6 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 1 7 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 1 8 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 1 *9 H 0.07638538171621 0.07638538171621 0.42361461828379 1.008 > 2 10 H 0.57638538171621 0.07638538171621 0.42361461828379 1.008 > 2 11 H 0.07638538171621 0.57638538171621 0.42361461828379 1.008 > 2 12 H 0.57638538171621 0.57638538171621 0.42361461828379 1.008 > 2 13 H 0.07638538171621 0.07638538171621 0.92361461828379 1.008 > 2 14 H 0.57638538171621 0.07638538171621 0.92361461828379 1.008 > 2 15 H 0.07638538171621 0.57638538171621 0.92361461828379 1.008 > 2 16 H 0.57638538171621 0.57638538171621 0.92361461828379 1.008 > 2 17 H 0.07638538171621 0.42361461828379 0.07638538171621 1.008 > 3 18 H 0.57638538171621 0.42361461828379 0.07638538171621 1.008 > 3 19 H 0.07638538171621 0.92361461828379 0.07638538171621 1.008 > 3 20 H 0.57638538171621 0.92361461828379 0.07638538171621 1.008 > 3 21 H 0.07638538171621 0.42361461828379 0.57638538171621 1.008 > 3 22 H 0.57638538171621 0.42361461828379 0.57638538171621 1.008 > 3 23 H 0.07638538171621 0.92361461828379 0.57638538171621 1.008 > 3 24 H 0.57638538171621 0.92361461828379 0.57638538171621 1.008 > 3 25 H 0.42361461828379 0.07638538171621 0.07638538171621 1.008 > 4 26 H 0.92361461828379 0.07638538171621 0.07638538171621 1.008 > 4 27 H 0.42361461828379 0.57638538171621 0.07638538171621 1.008 > 4 28 H 0.92361461828379 0.57638538171621 0.07638538171621 1.008 > 4 29 H 0.42361461828379 0.07638538171621 0.57638538171621 1.008 > 4 30 H 0.92361461828379 0.07638538171621 0.57638538171621 1.008 > 4 31 H 0.42361461828379 0.57638538171621 0.57638538171621 1.008 > 4 32 H 0.92361461828379 0.57638538171621 0.57638538171621 1.008 > 4 33 H 0.42361461828379 0.42361461828379 0.42361461828379 1.008 > 5 34 H 0.92361461828379 0.42361461828379 0.42361461828379 1.008 > 5 35 H 0.42361461828379 0.92361461828379 0.42361461828379 1.008 > 5 36 H 0.92361461828379 0.92361461828379 0.42361461828379 1.008 > 5 37 H 0.42361461828379 0.42361461828379 0.92361461828379 1.008 > 5 38 H 0.92361461828379 0.42361461828379 0.92361461828379 1.008 > 5 39 H 0.42361461828379 0.92361461828379 0.92361461828379 1.008 > 5 40 H 0.92361461828379 0.92361461828379 0.92361461828379 1.008 > 5 *41 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 6 42 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 6 43 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 6 44 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 6 45 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 6 46 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 6 47 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 6 48 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2585273 0.0000000 0.0000000 0.0000000 3.2585273 0.0000000 0.0000000 0.0000000 3.2585273 -------------------------- Born effective charges -------------------------- 1 Br -1.2589137 0.0000000 0.0000000 0.0000000 -1.2589137 0.0000000 0.0000000 0.0000000 -1.2589137 2 H 0.5737946 0.3069916 -0.3069916 0.3069916 0.5737946 -0.3069916 -0.3069916 -0.3069916 0.5737946 3 H 0.5737946 -0.3069916 0.3069916 -0.3069916 0.5737946 -0.3069916 0.3069916 -0.3069916 0.5737946 4 H 0.5737946 -0.3069916 -0.3069916 -0.3069916 0.5737946 0.3069916 -0.3069916 0.3069916 0.5737946 5 H 0.5737946 0.3069916 0.3069916 0.3069916 0.5737946 0.3069916 0.3069916 0.3069916 0.5737946 6 N -1.0362646 0.0000000 0.0000000 0.0000000 -1.0362646 0.0000000 0.0000000 0.0000000 -1.0362646 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 1476/1476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 84 Number of blocks in projector: 84 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 46 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (84, 80), data: False |-- (38, 37), data: True |-- (46, 43), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.015 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.016 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 1476/1476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 84 Number of blocks in projector: 84 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 46 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (84, 80), data: False |-- (38, 37), data: True |-- (46, 43), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-08 09:28:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:28:36]------------------------- Compiled with OpenMP support (max 128 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.959197800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.959197800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.959197800000000 Atomic positions (fractional): 1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 2 H 0.15277076343242 0.15277076343242 0.84722923656758 1.008 3 H 0.15277076343242 0.84722923656758 0.15277076343242 1.008 4 H 0.84722923656758 0.15277076343242 0.15277076343242 1.008 5 H 0.84722923656758 0.84722923656758 0.84722923656758 1.008 6 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.918395600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.918395600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.918395600000000 Atomic positions (fractional): 1 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 1 2 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 1 3 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 1 4 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 1 5 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 1 6 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 1 7 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 1 8 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 1 9 H 0.07638538171621 0.07638538171621 0.42361461828379 1.008 > 9 10 H 0.57638538171621 0.07638538171621 0.42361461828379 1.008 > 9 11 H 0.07638538171621 0.57638538171621 0.42361461828379 1.008 > 9 12 H 0.57638538171621 0.57638538171621 0.42361461828379 1.008 > 9 13 H 0.07638538171621 0.07638538171621 0.92361461828379 1.008 > 9 14 H 0.57638538171621 0.07638538171621 0.92361461828379 1.008 > 9 15 H 0.07638538171621 0.57638538171621 0.92361461828379 1.008 > 9 16 H 0.57638538171621 0.57638538171621 0.92361461828379 1.008 > 9 17 H 0.07638538171621 0.42361461828379 0.07638538171621 1.008 > 17 18 H 0.57638538171621 0.42361461828379 0.07638538171621 1.008 > 17 19 H 0.07638538171621 0.92361461828379 0.07638538171621 1.008 > 17 20 H 0.57638538171621 0.92361461828379 0.07638538171621 1.008 > 17 21 H 0.07638538171621 0.42361461828379 0.57638538171621 1.008 > 17 22 H 0.57638538171621 0.42361461828379 0.57638538171621 1.008 > 17 23 H 0.07638538171621 0.92361461828379 0.57638538171621 1.008 > 17 24 H 0.57638538171621 0.92361461828379 0.57638538171621 1.008 > 17 25 H 0.42361461828379 0.07638538171621 0.07638538171621 1.008 > 25 26 H 0.92361461828379 0.07638538171621 0.07638538171621 1.008 > 25 27 H 0.42361461828379 0.57638538171621 0.07638538171621 1.008 > 25 28 H 0.92361461828379 0.57638538171621 0.07638538171621 1.008 > 25 29 H 0.42361461828379 0.07638538171621 0.57638538171621 1.008 > 25 30 H 0.92361461828379 0.07638538171621 0.57638538171621 1.008 > 25 31 H 0.42361461828379 0.57638538171621 0.57638538171621 1.008 > 25 32 H 0.92361461828379 0.57638538171621 0.57638538171621 1.008 > 25 33 H 0.42361461828379 0.42361461828379 0.42361461828379 1.008 > 33 34 H 0.92361461828379 0.42361461828379 0.42361461828379 1.008 > 33 35 H 0.42361461828379 0.92361461828379 0.42361461828379 1.008 > 33 36 H 0.92361461828379 0.92361461828379 0.42361461828379 1.008 > 33 37 H 0.42361461828379 0.42361461828379 0.92361461828379 1.008 > 33 38 H 0.92361461828379 0.42361461828379 0.92361461828379 1.008 > 33 39 H 0.42361461828379 0.92361461828379 0.92361461828379 1.008 > 33 40 H 0.92361461828379 0.92361461828379 0.92361461828379 1.008 > 33 41 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 41 42 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 41 43 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 41 44 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 41 45 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 41 46 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 41 47 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 41 48 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2585273 0.0000000 0.0000000 0.0000000 3.2585273 0.0000000 0.0000000 0.0000000 3.2585273 -------------------------- Born effective charges -------------------------- 1 Br -1.2589137 0.0000000 0.0000000 0.0000000 -1.2589137 0.0000000 0.0000000 0.0000000 -1.2589137 2 H 0.5737946 0.3069916 -0.3069916 0.3069916 0.5737946 -0.3069916 -0.3069916 -0.3069916 0.5737946 3 H 0.5737946 -0.3069916 0.3069916 -0.3069916 0.5737946 -0.3069916 0.3069916 -0.3069916 0.5737946 4 H 0.5737946 -0.3069916 -0.3069916 -0.3069916 0.5737946 0.3069916 -0.3069916 0.3069916 0.5737946 5 H 0.5737946 0.3069916 0.3069916 0.3069916 0.5737946 0.3069916 0.3069916 0.3069916 0.5737946 6 N -1.0362646 0.0000000 0.0000000 0.0000000 -1.0362646 0.0000000 0.0000000 0.0000000 -1.0362646 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, 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: -0.00000328 (xzy) -0.00000328 (xzy) -0.00000328 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-08 09:28:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:28:37]------------------------- Compiled with OpenMP support (max 128 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.959197800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.959197800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.959197800000000 Atomic positions (fractional): 1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 2 H 0.15277076343242 0.15277076343242 0.84722923656758 1.008 3 H 0.15277076343242 0.84722923656758 0.15277076343242 1.008 4 H 0.84722923656758 0.15277076343242 0.15277076343242 1.008 5 H 0.84722923656758 0.84722923656758 0.84722923656758 1.008 6 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.918395600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.918395600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.918395600000000 Atomic positions (fractional): 1 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 1 2 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 1 3 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 1 4 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 1 5 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 1 6 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 1 7 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 1 8 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 1 9 H 0.07638538171621 0.07638538171621 0.42361461828379 1.008 > 9 10 H 0.57638538171621 0.07638538171621 0.42361461828379 1.008 > 9 11 H 0.07638538171621 0.57638538171621 0.42361461828379 1.008 > 9 12 H 0.57638538171621 0.57638538171621 0.42361461828379 1.008 > 9 13 H 0.07638538171621 0.07638538171621 0.92361461828379 1.008 > 9 14 H 0.57638538171621 0.07638538171621 0.92361461828379 1.008 > 9 15 H 0.07638538171621 0.57638538171621 0.92361461828379 1.008 > 9 16 H 0.57638538171621 0.57638538171621 0.92361461828379 1.008 > 9 17 H 0.07638538171621 0.42361461828379 0.07638538171621 1.008 > 17 18 H 0.57638538171621 0.42361461828379 0.07638538171621 1.008 > 17 19 H 0.07638538171621 0.92361461828379 0.07638538171621 1.008 > 17 20 H 0.57638538171621 0.92361461828379 0.07638538171621 1.008 > 17 21 H 0.07638538171621 0.42361461828379 0.57638538171621 1.008 > 17 22 H 0.57638538171621 0.42361461828379 0.57638538171621 1.008 > 17 23 H 0.07638538171621 0.92361461828379 0.57638538171621 1.008 > 17 24 H 0.57638538171621 0.92361461828379 0.57638538171621 1.008 > 17 25 H 0.42361461828379 0.07638538171621 0.07638538171621 1.008 > 25 26 H 0.92361461828379 0.07638538171621 0.07638538171621 1.008 > 25 27 H 0.42361461828379 0.57638538171621 0.07638538171621 1.008 > 25 28 H 0.92361461828379 0.57638538171621 0.07638538171621 1.008 > 25 29 H 0.42361461828379 0.07638538171621 0.57638538171621 1.008 > 25 30 H 0.92361461828379 0.07638538171621 0.57638538171621 1.008 > 25 31 H 0.42361461828379 0.57638538171621 0.57638538171621 1.008 > 25 32 H 0.92361461828379 0.57638538171621 0.57638538171621 1.008 > 25 33 H 0.42361461828379 0.42361461828379 0.42361461828379 1.008 > 33 34 H 0.92361461828379 0.42361461828379 0.42361461828379 1.008 > 33 35 H 0.42361461828379 0.92361461828379 0.42361461828379 1.008 > 33 36 H 0.92361461828379 0.92361461828379 0.42361461828379 1.008 > 33 37 H 0.42361461828379 0.42361461828379 0.92361461828379 1.008 > 33 38 H 0.92361461828379 0.42361461828379 0.92361461828379 1.008 > 33 39 H 0.42361461828379 0.92361461828379 0.92361461828379 1.008 > 33 40 H 0.92361461828379 0.92361461828379 0.92361461828379 1.008 > 33 41 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 41 42 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 41 43 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 41 44 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 41 45 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 41 46 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 41 47 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 41 48 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2585273 0.0000000 0.0000000 0.0000000 3.2585273 0.0000000 0.0000000 0.0000000 3.2585273 -------------------------- Born effective charges -------------------------- 1 Br -1.2589137 0.0000000 0.0000000 0.0000000 -1.2589137 0.0000000 0.0000000 0.0000000 -1.2589137 2 H 0.5737946 0.3069916 -0.3069916 0.3069916 0.5737946 -0.3069916 -0.3069916 -0.3069916 0.5737946 3 H 0.5737946 -0.3069916 0.3069916 -0.3069916 0.5737946 -0.3069916 0.3069916 -0.3069916 0.5737946 4 H 0.5737946 -0.3069916 -0.3069916 -0.3069916 0.5737946 0.3069916 -0.3069916 0.3069916 0.5737946 5 H 0.5737946 0.3069916 0.3069916 0.3069916 0.5737946 0.3069916 0.3069916 0.3069916 0.5737946 6 N -1.0362646 0.0000000 0.0000000 0.0000000 -1.0362646 0.0000000 0.0000000 0.0000000 -1.0362646 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000328 (xzy) -0.00000328 (xzy) -0.00000328 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 13 13 13 ] 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: 1.05, Number of G-points: 305, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 84 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 4.978 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 12.527 ( 0.000 -0.000 0.000) 0.000 12.527 ( 0.000 0.000 0.000) 0.000 12.527 ( 0.000 0.000 0.000) 0.000 41.094 ( 0.000 0.000 0.000) 0.000 41.094 ( 0.000 0.000 0.000) 0.000 41.094 ( 0.000 0.000 0.000) 0.000 49.633 ( 0.000 0.000 0.000) 0.000 49.633 ( 0.000 0.000 0.000) 0.000 90.825 ( 0.000 0.000 0.000) 0.000 91.691 ( 0.000 0.000 0.000) 0.000 91.691 ( 0.000 0.000 0.000) 0.000 91.691 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 21.755 0.000 0.000) 21.755 0.427 ( 21.755 0.000 0.000) 21.755 0.759 ( 38.424 0.000 0.000) 38.424 4.954 ( -2.422 0.000 0.000) 2.422 4.954 ( -2.422 0.000 0.000) 2.422 6.943 ( -0.582 0.000 0.000) 0.582 12.523 ( -0.461 0.000 0.000) 0.461 12.523 ( -0.461 0.000 0.000) 0.461 12.573 ( 4.617 0.000 0.000) 4.617 41.100 ( 0.545 0.000 0.000) 0.545 41.100 ( 0.545 0.000 0.000) 0.545 41.465 ( 2.903 0.000 0.000) 2.903 49.572 ( -6.220 0.000 0.000) 6.220 49.603 ( -3.082 0.000 0.000) 3.082 90.830 ( 0.539 0.000 0.000) 0.539 91.690 ( -0.083 0.000 0.000) 0.083 91.690 ( -0.083 0.000 0.000) 0.083 93.941 ( -0.531 0.000 0.000) 0.531 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 20.796 0.000 0.000) 20.796 0.841 ( 20.796 0.000 0.000) 20.796 1.481 ( 35.541 0.000 0.000) 35.541 4.885 ( -4.602 0.000 0.000) 4.602 4.885 ( -4.602 0.000 0.000) 4.602 6.926 ( -1.170 0.000 0.000) 1.170 12.510 ( -0.804 0.000 0.000) 0.804 12.510 ( -0.804 0.000 0.000) 0.804 12.700 ( 8.167 0.000 0.000) 8.167 41.115 ( 0.963 0.000 0.000) 0.963 41.115 ( 0.963 0.000 0.000) 0.963 41.548 ( 5.457 0.000 0.000) 5.457 49.399 ( -11.341 0.000 0.000) 11.341 49.518 ( -5.485 0.000 0.000) 5.485 90.845 ( 0.981 0.000 0.000) 0.981 91.688 ( -0.147 0.000 0.000) 0.147 91.688 ( -0.147 0.000 0.000) 0.147 93.926 ( -0.960 0.000 0.000) 0.960 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 18.973 0.000 0.000) 18.973 1.229 ( 18.973 0.000 0.000) 18.973 2.128 ( 30.739 0.000 0.000) 30.739 4.779 ( -6.200 0.000 0.000) 6.200 4.779 ( -6.200 0.000 0.000) 6.200 6.898 ( -1.689 0.000 0.000) 1.689 12.493 ( -0.947 0.000 0.000) 0.947 12.493 ( -0.947 0.000 0.000) 0.947 12.878 ( 9.837 0.000 0.000) 9.837 41.136 ( 1.157 0.000 0.000) 1.157 41.136 ( 1.157 0.000 0.000) 1.157 41.672 ( 7.194 0.000 0.000) 7.194 49.145 ( -14.306 0.000 0.000) 14.306 49.398 ( -6.664 0.000 0.000) 6.664 90.867 ( 1.231 0.000 0.000) 1.231 91.685 ( -0.177 0.000 0.000) 0.177 91.685 ( -0.177 0.000 0.000) 0.177 93.905 ( -1.191 0.000 0.000) 1.191 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 15.890 0.000 0.000) 15.890 1.570 ( 15.890 0.000 0.000) 15.890 2.663 ( 24.016 0.000 0.000) 24.016 4.651 ( -6.705 0.000 0.000) 6.705 4.651 ( -6.705 0.000 0.000) 6.705 6.862 ( -1.935 0.000 0.000) 1.935 12.475 ( -0.869 0.000 0.000) 0.869 12.475 ( -0.869 0.000 0.000) 0.869 13.067 ( 9.255 0.000 0.000) 9.255 41.158 ( 1.086 0.000 0.000) 1.086 41.158 ( 1.086 0.000 0.000) 1.086 41.818 ( 7.497 0.000 0.000) 7.497 48.863 ( -14.210 0.000 0.000) 14.210 49.269 ( -6.325 0.000 0.000) 6.325 90.891 ( 1.208 0.000 0.000) 1.208 91.681 ( -0.167 0.000 0.000) 0.167 91.681 ( -0.167 0.000 0.000) 0.167 93.881 ( -1.157 0.000 0.000) 1.157 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 10.987 0.000 0.000) 10.987 1.835 ( 10.987 0.000 0.000) 10.987 3.049 ( 15.434 0.000 0.000) 15.434 4.530 ( -5.465 0.000 0.000) 5.465 4.530 ( -5.465 0.000 0.000) 5.465 6.827 ( -1.626 0.000 0.000) 1.626 12.460 ( -0.602 0.000 0.000) 0.602 12.460 ( -0.602 0.000 0.000) 0.602 13.224 ( 6.559 0.000 0.000) 6.559 41.176 ( 0.768 0.000 0.000) 0.768 41.176 ( 0.768 0.000 0.000) 0.768 41.951 ( 5.822 0.000 0.000) 5.822 48.616 ( -10.592 0.000 0.000) 10.592 49.162 ( -4.515 0.000 0.000) 4.515 90.912 ( 0.886 0.000 0.000) 0.886 91.678 ( -0.118 0.000 0.000) 0.118 91.678 ( -0.118 0.000 0.000) 0.118 93.861 ( -0.842 0.000 0.000) 0.842 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 4.006 0.000 0.000) 4.006 1.983 ( 4.006 0.000 0.000) 4.006 3.253 ( 5.348 0.000 0.000) 5.348 4.452 ( -2.165 0.000 0.000) 2.165 4.452 ( -2.165 0.000 0.000) 2.165 6.804 ( -0.648 0.000 0.000) 0.648 12.452 ( -0.215 0.000 0.000) 0.215 12.452 ( -0.215 0.000 0.000) 0.215 13.312 ( 2.366 0.000 0.000) 2.366 41.187 ( 0.277 0.000 0.000) 0.277 41.187 ( 0.277 0.000 0.000) 0.277 42.031 ( 2.219 0.000 0.000) 2.219 48.471 ( -3.942 0.000 0.000) 3.942 49.101 ( -1.635 0.000 0.000) 1.635 90.924 ( 0.326 0.000 0.000) 0.326 91.677 ( -0.043 0.000 0.000) 0.043 91.677 ( -0.043 0.000 0.000) 0.043 93.850 ( -0.309 0.000 0.000) 0.309 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 15.029 15.029 0.000) 21.255 0.615 ( 15.155 15.155 0.000) 21.432 1.045 ( 25.645 25.645 0.000) 36.268 4.932 ( -2.200 -2.200 0.000) 3.111 5.041 ( 3.055 3.055 0.000) 4.321 6.857 ( -4.709 -4.709 0.000) 6.660 12.500 ( -1.325 -1.325 0.000) 1.873 12.518 ( -0.464 -0.464 0.000) 0.656 12.632 ( 4.925 4.925 0.000) 6.965 41.107 ( 0.781 0.781 0.000) 1.104 41.146 ( 2.563 2.563 0.000) 3.624 41.459 ( 1.151 1.151 0.000) 1.627 49.526 ( -5.405 -5.405 0.000) 7.644 49.559 ( -3.641 -3.641 0.000) 5.149 90.833 ( 0.267 0.267 0.000) 0.378 91.692 ( 0.141 0.141 0.000) 0.199 91.692 ( 0.062 0.062 0.000) 0.087 93.929 ( -0.925 -0.925 0.000) 1.308 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 18.109 8.768 0.000) 20.120 0.941 ( 17.745 9.208 0.000) 19.992 1.612 ( 30.542 12.985 0.000) 33.188 4.870 ( -4.201 -1.577 0.000) 4.487 5.023 ( -4.084 11.051 0.000) 11.781 6.799 ( -1.775 -11.051 0.000) 11.192 12.479 ( -0.821 -2.418 0.000) 2.554 12.505 ( -0.806 -0.470 0.000) 0.933 12.751 ( 7.213 4.495 0.000) 8.499 41.129 ( 1.368 1.422 0.000) 1.974 41.177 ( 0.954 5.488 0.000) 5.570 41.528 ( 5.550 -1.363 0.000) 5.715 49.362 ( -11.009 -3.994 0.000) 11.711 49.474 ( -5.241 -4.238 0.000) 6.740 90.841 ( 0.545 -0.435 0.000) 0.697 91.691 ( -0.128 0.265 0.000) 0.295 91.695 ( 0.175 0.673 0.000) 0.695 93.908 ( -1.284 -1.694 0.000) 2.126 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 17.517 5.220 0.000) 18.279 1.287 ( 17.580 5.588 0.000) 18.447 2.185 ( 27.802 5.899 0.000) 28.421 4.772 ( -5.683 -0.661 0.000) 5.721 4.908 ( -7.293 11.923 0.000) 13.977 6.773 ( -1.126 -12.127 0.000) 12.179 12.466 ( -0.560 -2.402 0.000) 2.466 12.488 ( -0.937 -0.468 0.000) 1.048 12.904 ( 8.288 2.353 0.000) 8.616 41.158 ( 1.607 2.281 0.000) 2.790 41.193 ( 0.826 5.538 0.000) 5.599 41.658 ( 7.570 -1.229 0.000) 7.669 49.115 ( -13.961 -3.242 0.000) 14.333 49.360 ( -6.266 -3.688 0.000) 7.270 90.854 ( 0.787 -1.299 0.000) 1.518 91.688 ( -0.189 0.304 0.000) 0.358 91.697 ( 0.068 1.217 0.000) 1.219 93.880 ( -1.468 -2.339 0.000) 2.762 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 15.023 3.071 0.000) 15.334 1.611 ( 15.434 3.933 0.000) 15.928 2.672 ( 21.809 0.995 0.000) 21.832 4.655 ( -6.144 0.415 0.000) 6.158 4.755 ( -8.025 10.046 0.000) 12.858 6.751 ( -1.132 -11.071 0.000) 11.128 12.456 ( -0.450 -1.766 0.000) 1.822 12.471 ( -0.798 -0.402 0.000) 0.893 13.062 ( 7.698 -0.567 0.000) 7.719 41.188 ( 1.393 3.055 0.000) 3.358 41.210 ( 0.956 5.188 0.000) 5.276 41.810 ( 7.739 -0.716 0.000) 7.772 48.839 ( -13.870 -2.533 0.000) 14.099 49.239 ( -5.929 -2.922 0.000) 6.610 90.870 ( 0.882 -2.049 0.000) 2.230 91.684 ( -0.170 0.303 0.000) 0.347 91.697 ( -0.101 1.498 0.000) 1.502 93.853 ( -1.348 -2.820 0.000) 3.126 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 10.477 1.736 0.000) 10.620 1.873 ( 11.068 3.666 0.000) 11.659 3.019 ( 13.698 -2.900 0.000) 14.002 4.544 ( -5.038 1.419 0.000) 5.234 4.612 ( -6.275 8.094 0.000) 10.242 6.730 ( -0.992 -9.707 0.000) 9.757 12.448 ( -0.423 -1.224 0.000) 1.295 12.459 ( -0.409 -0.138 0.000) 0.431 13.192 ( 5.438 -3.186 0.000) 6.302 41.210 ( 0.836 3.415 0.000) 3.516 41.229 ( 0.873 5.230 0.000) 5.302 41.946 ( 5.921 -0.421 0.000) 5.936 48.598 ( -10.331 -1.920 0.000) 10.508 49.138 ( -4.228 -2.249 0.000) 4.788 90.886 ( 0.717 -2.530 0.000) 2.630 91.682 ( -0.098 0.326 0.000) 0.340 91.694 ( -0.193 1.462 0.000) 1.474 93.830 ( -0.939 -3.105 0.000) 3.243 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 3.830 1.050 0.000) 3.971 2.024 ( 4.129 3.982 0.000) 5.736 3.197 ( 4.588 -5.472 0.000) 7.141 4.472 ( -2.059 1.935 0.000) 2.826 4.526 ( -2.312 7.249 0.000) 7.609 6.716 ( -0.410 -8.848 0.000) 8.858 12.442 ( -0.183 -1.053 0.000) 1.069 12.454 ( -0.109 0.195 0.000) 0.223 13.265 ( 1.961 -4.705 0.000) 5.097 41.221 ( 0.274 3.459 0.000) 3.470 41.241 ( 0.350 5.447 0.000) 5.458 42.028 ( 2.241 -0.320 0.000) 2.264 48.457 ( -3.843 -1.554 0.000) 4.145 49.081 ( -1.531 -1.859 0.000) 2.408 90.896 ( 0.279 -2.741 0.000) 2.755 91.681 ( -0.022 0.378 0.000) 0.378 91.691 ( -0.105 1.300 0.000) 1.304 93.817 ( -0.335 -3.222 0.000) 3.239 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 13.182 13.182 0.000) 18.642 1.160 ( 12.762 12.762 0.000) 18.048 1.946 ( 20.159 20.159 0.000) 28.510 4.824 ( -3.067 -3.067 0.000) 4.337 5.190 ( 4.263 4.263 0.000) 6.028 6.588 ( -9.030 -9.030 0.000) 12.770 12.437 ( -1.715 -1.715 0.000) 2.425 12.493 ( -0.815 -0.815 0.000) 1.153 12.851 ( 5.440 5.440 0.000) 7.694 41.167 ( 2.468 2.468 0.000) 3.490 41.282 ( 4.279 4.279 0.000) 6.052 41.531 ( 2.658 2.658 0.000) 3.759 49.233 ( -9.281 -9.281 0.000) 13.125 49.375 ( -5.407 -5.407 0.000) 7.647 90.830 ( -0.556 -0.556 0.000) 0.786 91.695 ( 0.050 0.050 0.000) 0.071 91.711 ( 0.882 0.882 0.000) 1.247 93.868 ( -2.293 -2.293 0.000) 3.242 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 14.056 8.705 0.000) 16.533 1.426 ( 14.388 8.365 0.000) 16.643 2.349 ( 20.302 10.496 0.000) 22.855 4.753 ( -4.216 -1.384 0.000) 4.437 5.168 ( -5.935 12.977 0.000) 14.270 6.475 ( -2.731 -17.013 0.000) 17.230 12.415 ( -0.512 -2.463 0.000) 2.516 12.475 ( -0.907 -0.803 0.000) 1.211 12.954 ( 5.030 2.448 0.000) 5.594 41.220 ( 2.829 3.943 0.000) 4.853 41.329 ( 1.106 7.818 0.000) 7.896 41.638 ( 7.568 -0.420 0.000) 7.580 49.014 ( -12.729 -7.208 0.000) 14.628 49.269 ( -5.463 -5.168 0.000) 7.520 90.821 ( -0.332 -1.895 0.000) 1.924 91.694 ( -0.132 0.207 0.000) 0.246 91.726 ( 0.563 1.511 0.000) 1.612 93.822 ( -2.301 -3.426 0.000) 4.127 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 12.704 5.401 0.000) 13.805 1.707 ( 14.182 5.477 0.000) 15.203 2.705 ( 15.766 2.479 0.000) 15.959 4.665 ( -4.604 0.548 0.000) 4.637 5.002 ( -9.992 14.252 0.000) 17.405 6.457 ( 0.234 -18.343 0.000) 18.344 12.413 ( 0.151 -2.453 0.000) 2.457 12.460 ( -0.598 -0.670 0.000) 0.898 13.042 ( 3.943 -1.606 0.000) 4.258 41.271 ( 2.257 5.302 0.000) 5.763 41.346 ( 0.913 8.359 0.000) 8.409 41.796 ( 8.136 -0.567 0.000) 8.155 48.761 ( -12.828 -5.626 0.000) 14.008 49.167 ( -4.934 -4.139 0.000) 6.440 90.818 ( 0.023 -3.099 0.000) 3.099 91.691 ( -0.140 0.279 0.000) 0.312 91.731 ( -0.016 1.760 0.000) 1.760 93.781 ( -1.893 -4.279 0.000) 4.679 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 9.013 3.023 0.000) 9.507 1.961 ( 11.390 4.874 0.000) 12.389 2.946 ( 8.842 -4.353 0.000) 9.856 4.581 ( -3.917 2.236 0.000) 4.511 4.820 ( -7.951 12.557 0.000) 14.863 6.467 ( 0.563 -16.696 0.000) 16.706 12.415 ( -0.045 -2.049 0.000) 2.050 12.455 ( 0.096 -0.236 0.000) 0.255 13.105 ( 2.483 -5.651 0.000) 6.173 41.304 ( 1.069 6.008 0.000) 6.103 41.368 ( 1.213 8.684 0.000) 8.768 41.938 ( 6.116 -0.334 0.000) 6.125 48.538 ( -9.574 -4.417 0.000) 10.544 49.084 ( -3.467 -3.064 0.000) 4.627 90.821 ( 0.224 -3.950 0.000) 3.957 91.689 ( -0.026 0.350 0.000) 0.351 91.726 ( -0.410 1.610 0.000) 1.662 93.750 ( -1.205 -4.765 0.000) 4.915 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 3.310 1.723 0.000) 3.732 2.123 ( 4.616 5.674 0.000) 7.314 3.052 ( 2.471 -9.064 0.000) 9.395 4.523 ( -1.734 3.130 0.000) 3.578 4.714 ( -2.737 11.492 0.000) 11.813 6.475 ( 0.206 -15.358 0.000) 15.359 12.413 ( -0.102 -1.832 0.000) 1.835 12.459 ( 0.183 0.314 0.000) 0.363 13.137 ( 0.844 -8.217 0.000) 8.260 41.316 ( 0.285 6.146 0.000) 6.153 41.386 ( 0.553 9.091 0.000) 9.108 42.021 ( 2.284 -0.235 0.000) 2.297 48.407 ( -3.560 -3.726 0.000) 5.154 49.037 ( -1.249 -2.413 0.000) 2.718 90.825 ( 0.126 -4.375 0.000) 4.377 91.689 ( 0.045 0.459 0.000) 0.461 91.719 ( -0.271 1.326 0.000) 1.354 93.735 ( -0.408 -4.957 0.000) 4.974 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 10.065 10.065 0.000) 14.234 1.609 ( 10.157 10.157 0.000) 14.364 2.569 ( 11.363 11.363 0.000) 16.069 4.719 ( -2.067 -2.067 0.000) 2.923 5.343 ( 3.294 3.294 0.000) 4.659 6.180 ( -11.439 -11.439 0.000) 16.177 12.379 ( -1.170 -1.170 0.000) 1.655 12.459 ( -0.824 -0.824 0.000) 1.165 12.990 ( 1.152 1.152 0.000) 1.629 41.304 ( 4.501 4.501 0.000) 6.365 41.460 ( 4.637 4.637 0.000) 6.558 41.669 ( 4.462 4.462 0.000) 6.310 48.838 ( -10.617 -10.617 0.000) 15.014 49.172 ( -4.655 -4.655 0.000) 6.584 90.785 ( -1.732 -1.732 0.000) 2.449 91.695 ( -0.024 -0.024 0.000) 0.034 91.750 ( 0.897 0.897 0.000) 1.269 93.755 ( -3.349 -3.349 0.000) 4.736 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 9.544 6.519 0.000) 11.558 1.816 ( 11.642 5.871 0.000) 13.039 2.762 ( 7.890 2.997 0.000) 8.440 4.674 ( -2.484 0.280 0.000) 2.500 5.270 ( -9.316 12.456 0.000) 15.554 6.076 ( -0.066 -19.791 0.000) 19.791 12.369 ( 0.034 -1.907 0.000) 1.907 12.447 ( -0.306 -0.605 0.000) 0.678 12.997 ( -0.388 -3.026 0.000) 3.051 41.385 ( 3.552 6.169 0.000) 7.119 41.512 ( 1.615 7.925 0.000) 8.088 41.800 ( 7.854 1.519 0.000) 7.999 48.621 ( -11.142 -8.535 0.000) 14.036 49.091 ( -3.717 -3.507 0.000) 5.110 90.757 ( -1.146 -3.090 0.000) 3.296 91.694 ( -0.082 0.039 0.000) 0.091 91.758 ( -0.082 0.898 0.000) 0.902 93.697 ( -2.571 -4.171 0.000) 4.900 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 6.843 3.583 0.000) 7.724 2.046 ( 11.451 3.741 0.000) 12.047 2.859 ( 2.065 -4.456 0.000) 4.911 4.625 ( -2.451 2.192 0.000) 3.288 5.073 ( -9.179 12.881 0.000) 15.817 6.111 ( 2.394 -19.184 0.000) 19.332 12.373 ( 0.151 -2.188 0.000) 2.193 12.451 ( 0.679 -0.191 0.000) 0.705 12.980 ( -1.222 -7.032 0.000) 7.137 41.435 ( 1.521 7.219 0.000) 7.378 41.544 ( 1.775 8.795 0.000) 8.972 41.942 ( 6.169 1.065 0.000) 6.260 48.426 ( -8.417 -6.941 0.000) 10.910 49.030 ( -2.467 -2.297 0.000) 3.371 90.741 ( -0.536 -4.160 0.000) 4.194 91.693 ( 0.067 0.086 0.000) 0.110 91.749 ( -0.731 0.632 0.000) 0.966 93.657 ( -1.521 -4.621 0.000) 4.865 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 2.515 1.912 0.000) 3.160 2.226 ( 5.705 4.475 0.000) 7.251 2.860 ( -0.969 -10.397 0.000) 10.442 4.587 ( -1.222 3.262 0.000) 3.484 4.950 ( -3.170 12.291 0.000) 12.693 6.146 ( 0.987 -17.774 0.000) 17.801 12.374 ( -0.016 -2.122 0.000) 2.122 12.466 ( 0.577 0.335 0.000) 0.668 12.959 ( -0.688 -9.803 0.000) 9.827 41.451 ( 0.337 7.491 0.000) 7.499 41.572 ( 0.841 9.326 0.000) 9.364 42.026 ( 2.299 1.003 0.000) 2.508 48.311 ( -3.138 -6.054 0.000) 6.819 48.997 ( -0.870 -1.544 0.000) 1.772 90.735 ( -0.135 -4.750 0.000) 4.752 91.696 ( 0.151 0.190 0.000) 0.243 91.735 ( -0.502 0.309 0.000) 0.590 93.637 ( -0.489 -4.787 0.000) 4.812 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 6.147 6.147 0.000) 8.693 1.943 ( 7.451 7.451 0.000) 10.537 2.802 ( 0.567 0.567 0.000) 0.802 4.674 ( -0.329 -0.329 0.000) 0.466 5.433 ( 1.284 1.284 0.000) 1.816 5.759 ( -9.293 -9.293 0.000) 13.142 12.343 ( -0.815 -0.815 0.000) 1.152 12.440 ( -0.015 -0.015 0.000) 0.021 12.926 ( -4.242 -4.242 0.000) 5.999 41.499 ( 5.180 5.180 0.000) 7.325 41.626 ( 3.718 3.718 0.000) 5.259 41.873 ( 5.813 5.813 0.000) 8.221 48.443 ( -9.291 -9.291 0.000) 13.140 49.033 ( -2.401 -2.401 0.000) 3.395 90.703 ( -2.399 -2.399 0.000) 3.393 91.693 ( -0.084 -0.084 0.000) 0.118 91.764 ( -0.303 -0.303 0.000) 0.428 93.625 ( -3.085 -3.085 0.000) 4.363 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 4.437 3.342 0.000) 5.555 2.109 ( 9.449 3.026 0.000) 9.922 2.769 ( -4.081 -5.153 0.000) 6.574 4.661 ( -0.942 1.416 0.000) 1.700 5.302 ( -9.311 10.393 0.000) 13.954 5.755 ( 3.922 -16.637 0.000) 17.093 12.335 ( -0.119 -1.610 0.000) 1.614 12.449 ( 0.994 0.110 0.000) 1.000 12.839 ( -4.393 -7.238 0.000) 8.467 41.573 ( 2.288 6.720 0.000) 7.099 41.681 ( 2.493 4.804 0.000) 5.412 41.993 ( 5.739 4.435 0.000) 7.252 48.279 ( -7.140 -7.788 0.000) 10.566 48.997 ( -1.406 -1.184 0.000) 1.838 90.665 ( -1.431 -3.476 0.000) 3.759 91.692 ( 0.074 -0.153 0.000) 0.170 91.749 ( -1.031 -0.556 0.000) 1.171 93.578 ( -1.736 -3.334 0.000) 3.759 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 1.621 1.703 0.000) 2.351 2.285 ( 7.118 1.572 0.000) 7.290 2.662 ( -5.308 -9.616 0.000) 10.984 4.644 ( -0.611 2.513 0.000) 2.586 5.174 ( -3.360 10.430 0.000) 10.958 5.815 ( 1.714 -15.549 0.000) 15.644 12.334 ( 0.003 -1.831 0.000) 1.831 12.472 ( 0.934 0.290 0.000) 0.978 12.770 ( -2.192 -9.272 0.000) 9.528 41.596 ( 0.436 7.186 0.000) 7.199 41.720 ( 1.175 5.316 0.000) 5.445 42.074 ( 2.215 4.087 0.000) 4.648 48.181 ( -2.677 -6.943 0.000) 7.441 48.978 ( -0.467 -0.446 0.000) 0.646 90.647 ( -0.462 -4.108 0.000) 4.134 91.696 ( 0.241 -0.172 0.000) 0.296 91.730 ( -0.721 -0.761 0.000) 1.049 93.557 ( -0.539 -3.409 0.000) 3.451 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 2.389 2.389 0.000) 3.378 2.180 ( 4.707 4.707 0.000) 6.657 2.649 ( -7.312 -7.312 0.000) 10.340 4.679 ( 0.440 0.440 0.000) 0.623 5.450 ( -0.223 -0.223 0.000) 0.315 5.507 ( -3.666 -3.666 0.000) 5.184 12.312 ( -0.694 -0.694 0.000) 0.982 12.457 ( 0.736 0.736 0.000) 1.041 12.707 ( -6.180 -6.180 0.000) 8.740 41.681 ( 3.919 3.919 0.000) 5.543 41.741 ( 2.171 2.171 0.000) 3.071 42.095 ( 5.210 5.210 0.000) 7.367 48.140 ( -6.083 -6.083 0.000) 8.602 48.981 ( -0.472 -0.472 0.000) 0.667 90.609 ( -2.247 -2.247 0.000) 3.178 91.690 ( -0.081 -0.081 0.000) 0.115 91.731 ( -1.152 -1.152 0.000) 1.630 93.529 ( -1.814 -1.814 0.000) 2.566 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 0.860 1.225 0.000) 1.497 2.295 ( 6.482 -0.107 0.000) 6.483 2.494 ( -7.692 -7.597 0.000) 10.811 4.682 ( -0.002 1.401 0.000) 1.401 5.344 ( -3.340 6.862 0.000) 7.632 5.564 ( 2.191 -9.939 0.000) 10.178 12.306 ( -0.107 -1.061 0.000) 1.067 12.477 ( 1.044 0.237 0.000) 1.070 12.611 ( -3.143 -6.810 0.000) 7.500 41.719 ( 0.577 5.195 0.000) 5.227 41.780 ( 1.395 1.443 0.000) 2.007 42.170 ( 2.111 5.057 0.000) 5.479 48.056 ( -2.293 -5.485 0.000) 5.945 48.976 ( -0.117 0.082 0.000) 0.142 90.580 ( -0.769 -2.741 0.000) 2.847 91.691 ( 0.221 -0.294 0.000) 0.367 91.711 ( -0.806 -1.100 0.000) 1.364 93.506 ( -0.549 -1.823 0.000) 1.904 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 0.483 0.483 0.000) 0.684 2.305 ( 1.629 1.629 0.000) 2.303 2.371 ( -4.949 -4.949 0.000) 6.999 4.699 ( 0.417 0.417 0.000) 0.589 5.434 ( -0.332 -0.332 0.000) 0.470 5.436 ( -0.575 -0.575 0.000) 0.813 12.293 ( -0.260 -0.260 0.000) 0.367 12.482 ( 0.408 0.408 0.000) 0.576 12.515 ( -2.900 -2.900 0.000) 4.101 41.788 ( 1.445 1.445 0.000) 2.044 41.796 ( 0.675 0.675 0.000) 0.954 42.244 ( 2.093 2.093 0.000) 2.960 47.981 ( -2.077 -2.077 0.000) 2.937 48.978 ( 0.089 0.089 0.000) 0.126 90.543 ( -0.957 -0.957 0.000) 1.354 91.687 ( -0.031 -0.031 0.000) 0.044 91.693 ( -0.610 -0.610 0.000) 0.863 93.484 ( -0.545 -0.545 0.000) 0.770 ======================= Grid point 183 (29/84) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 11.759 11.759 11.759) 20.368 0.734 ( 11.759 11.759 11.759) 20.368 1.262 ( 20.138 20.138 20.138) 34.880 5.015 ( 1.102 1.102 1.102) 1.909 5.015 ( 1.102 1.102 1.102) 1.909 6.777 ( -5.719 -5.719 -5.719) 9.905 12.431 ( -2.985 -2.985 -2.985) 5.170 12.622 ( 2.795 2.795 2.795) 4.841 12.622 ( 2.795 2.795 2.795) 4.841 41.153 ( 1.997 1.997 1.997) 3.458 41.153 ( 1.997 1.997 1.997) 3.458 41.455 ( 0.791 0.791 0.791) 1.370 49.499 ( -4.381 -4.381 -4.381) 7.589 49.499 ( -4.381 -4.381 -4.381) 7.589 90.835 ( 0.130 0.130 0.130) 0.226 91.691 ( 0.019 0.019 0.019) 0.033 91.691 ( 0.019 0.019 0.019) 0.033 93.921 ( -0.869 -0.869 -0.869) 1.505 ======================= Grid point 184 (30/84) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 15.702 7.509 7.509) 18.956 1.021 ( 16.291 7.450 7.450) 19.401 1.734 ( 26.524 11.936 11.936) 31.439 4.940 ( -5.007 2.696 2.696) 6.294 5.042 ( -2.023 4.432 4.432) 6.587 6.694 ( -2.655 -9.386 -9.386) 13.537 12.391 ( -1.214 -4.383 -4.383) 6.316 12.595 ( -1.700 4.007 4.007) 5.916 12.761 ( 7.585 1.537 1.537) 7.890 41.172 ( 1.260 2.856 2.856) 4.231 41.201 ( 1.623 3.393 3.393) 5.066 41.517 ( 5.411 -0.669 -0.669) 5.493 49.332 ( -10.911 -3.265 -3.265) 11.847 49.425 ( -4.809 -4.707 -4.707) 8.212 90.837 ( 0.169 -0.380 -0.380) 0.564 91.689 ( -0.131 0.077 0.077) 0.171 91.697 ( 0.408 0.071 0.071) 0.420 93.897 ( -1.542 -1.139 -1.139) 2.229 ======================= Grid point 185 (31/84) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 16.303 4.454 4.454) 17.477 1.345 ( 16.648 5.030 5.030) 18.104 2.243 ( 25.064 5.821 5.821) 26.382 4.824 ( -6.780 2.259 2.259) 7.495 4.956 ( -6.250 7.011 7.011) 11.720 6.663 ( -0.908 -10.742 -10.742) 15.219 12.381 ( 0.095 -4.621 -4.621) 6.536 12.558 ( -2.034 3.066 3.066) 4.789 12.910 ( 7.649 0.722 0.722) 7.717 41.200 ( 1.524 3.166 3.166) 4.730 41.225 ( 1.120 4.104 4.104) 5.911 41.649 ( 7.777 -0.812 -0.812) 7.861 49.088 ( -13.706 -2.790 -2.790) 14.263 49.319 ( -5.838 -3.977 -3.977) 8.107 90.842 ( 0.364 -1.150 -1.150) 1.666 91.687 ( -0.159 0.093 0.093) 0.206 91.705 ( 0.338 0.523 0.523) 0.814 93.863 ( -1.810 -1.717 -1.717) 3.029 ======================= Grid point 186 (32/84) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 14.549 2.690 2.690) 15.038 1.654 ( 14.867 3.761 3.761) 15.789 2.683 ( 19.695 1.198 1.198) 19.768 4.684 ( -7.369 1.705 1.705) 7.754 4.821 ( -7.234 7.444 7.444) 12.773 6.650 ( -0.520 -10.121 -10.121) 14.322 12.390 ( 0.746 -3.814 -3.814) 5.445 12.519 ( -1.903 2.061 2.061) 3.480 13.051 ( 6.606 -1.160 -1.160) 6.807 41.229 ( 1.440 3.502 3.502) 5.158 41.247 ( 1.098 4.251 4.251) 6.112 41.804 ( 7.895 -0.518 -0.518) 7.929 48.818 ( -13.581 -2.213 -2.213) 13.937 49.207 ( -5.537 -3.193 -3.193) 7.145 90.851 ( 0.556 -1.866 -1.866) 2.696 91.684 ( -0.149 0.110 0.110) 0.216 91.709 ( 0.065 0.927 0.927) 1.312 93.829 ( -1.639 -2.323 -2.323) 3.672 ======================= Grid point 187 (33/84) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 10.440 1.815 1.815) 10.751 1.908 ( 10.767 3.336 3.336) 11.755 2.994 ( 12.095 -2.483 -2.483) 12.594 4.550 ( -6.034 1.152 1.152) 6.250 4.693 ( -5.546 7.452 7.452) 11.909 6.640 ( -0.453 -9.015 -9.015) 12.757 12.406 ( 0.753 -2.600 -2.600) 3.753 12.487 ( -1.342 1.220 1.220) 2.186 13.160 ( 4.493 -3.235 -3.235) 6.413 41.253 ( 1.025 3.787 3.787) 5.453 41.266 ( 0.843 4.350 4.350) 6.210 41.943 ( 5.981 -0.338 -0.338) 6.000 48.583 ( -10.102 -1.680 -1.680) 10.378 49.112 ( -3.951 -2.536 -2.536) 5.335 90.863 ( 0.536 -2.347 -2.347) 3.362 91.681 ( -0.106 0.124 0.124) 0.205 91.708 ( -0.129 1.105 1.105) 1.568 93.802 ( -1.117 -2.770 -2.770) 4.074 ======================= Grid point 188 (34/84) ======================= q-point: ( 0.46 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 3.879 1.497 1.497) 4.419 2.055 ( 4.043 3.365 3.365) 6.244 3.149 ( 3.930 -4.817 -4.817) 7.864 4.465 ( -2.399 0.786 0.786) 2.644 4.617 ( -2.026 7.579 7.579) 10.908 6.634 ( -0.201 -8.273 -8.273) 11.702 12.417 ( 0.305 -1.745 -1.745) 2.486 12.469 ( -0.483 0.742 0.742) 1.155 13.220 ( 1.594 -4.565 -4.565) 6.650 41.267 ( 0.370 3.950 3.950) 5.598 41.278 ( 0.316 4.422 4.422) 6.262 42.025 ( 2.251 -0.285 -0.285) 2.287 48.444 ( -3.755 -1.355 -1.355) 4.216 49.059 ( -1.431 -2.162 -2.162) 3.376 90.870 ( 0.225 -2.569 -2.569) 3.640 91.680 ( -0.038 0.132 0.132) 0.190 91.705 ( -0.086 1.128 1.128) 1.597 93.787 ( -0.393 -2.992 -2.992) 4.250 ======================= Grid point 197 (35/84) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 12.013 12.013 5.176) 17.760 1.210 ( 11.806 11.806 5.067) 17.448 2.037 ( 18.197 18.197 8.913) 27.235 4.913 ( -3.635 -3.635 8.031) 9.535 5.161 ( 4.196 4.196 -2.984) 6.642 6.506 ( -8.445 -8.445 -7.676) 14.197 12.326 ( -2.208 -2.208 -5.877) 6.655 12.624 ( -0.771 -0.771 7.972) 8.046 12.830 ( 5.130 5.130 -2.136) 7.563 41.216 ( 2.281 2.281 4.610) 5.627 41.293 ( 4.369 4.369 1.063) 6.269 41.531 ( 2.908 2.908 0.141) 4.115 49.216 ( -9.006 -9.006 -1.761) 12.858 49.321 ( -5.251 -5.251 -5.536) 9.263 90.826 ( -0.735 -0.735 -0.519) 1.162 91.694 ( 0.054 0.054 -0.056) 0.095 91.700 ( 0.600 0.600 -0.778) 1.151 93.864 ( -2.167 -2.167 -0.542) 3.112 ======================= Grid point 198 (36/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 13.202 8.411 3.302) 15.998 1.468 ( 14.105 7.502 3.790) 16.420 2.400 ( 18.274 9.874 5.092) 21.385 4.823 ( -5.488 -1.533 6.440) 8.599 5.157 ( -4.379 11.133 -0.962) 12.002 6.397 ( -2.732 -15.253 -7.658) 17.285 12.305 ( 0.023 -2.969 -6.199) 6.873 12.590 ( -2.370 0.130 6.557) 6.973 12.933 ( 5.070 1.481 -2.046) 5.664 41.264 ( 2.577 3.728 4.252) 6.214 41.347 ( 1.572 7.365 1.830) 7.750 41.638 ( 7.520 0.068 0.079) 7.521 48.999 ( -12.630 -6.621 -1.590) 14.348 49.222 ( -5.029 -5.485 -4.750) 8.829 90.812 ( -0.639 -1.874 -0.993) 2.215 91.692 ( -0.168 0.319 -0.145) 0.389 91.716 ( 0.813 0.720 -0.764) 1.328 93.816 ( -2.600 -3.006 -0.724) 4.040 ======================= Grid point 199 (37/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 12.603 5.356 2.221) 13.873 1.742 ( 13.739 4.982 3.152) 14.951 2.719 ( 14.000 2.520 1.434) 14.297 4.707 ( -6.270 0.744 3.771) 7.355 5.025 ( -8.144 12.400 2.483) 15.042 6.381 ( 0.452 -16.784 -7.631) 18.443 12.322 ( 1.504 -3.028 -5.406) 6.377 12.541 ( -2.427 0.186 4.385) 5.016 13.018 ( 3.597 -2.194 -2.378) 4.838 41.311 ( 2.169 5.024 3.938) 6.742 41.371 ( 1.160 7.873 2.569) 8.362 41.795 ( 8.098 -0.293 -0.049) 8.104 48.748 ( -12.664 -5.134 -1.337) 13.731 49.127 ( -4.570 -4.553 -3.942) 7.559 90.803 ( -0.245 -2.940 -1.535) 3.325 91.689 ( -0.150 0.332 -0.136) 0.389 91.728 ( 0.334 0.968 -0.295) 1.066 93.768 ( -2.325 -3.845 -1.416) 4.710 ======================= Grid point 200 (38/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 9.230 3.192 2.039) 9.977 1.987 ( 10.998 4.435 2.597) 12.139 2.930 ( 7.570 -3.858 -1.580) 8.642 4.589 ( -5.531 2.564 1.080) 6.191 4.878 ( -6.290 11.091 5.513) 13.891 6.396 ( 0.861 -15.500 -7.130) 17.083 12.355 ( 1.692 -2.481 -3.899) 4.922 12.500 ( -1.686 0.123 2.434) 2.963 13.072 ( 1.949 -5.696 -3.335) 6.882 41.344 ( 1.197 5.644 4.033) 7.039 41.395 ( 1.189 8.201 2.751) 8.732 41.936 ( 6.076 -0.220 -0.140) 6.082 48.528 ( -9.426 -4.032 -1.019) 10.303 49.050 ( -3.222 -3.538 -3.335) 5.833 90.802 ( 0.063 -3.708 -1.932) 4.181 91.687 ( -0.075 0.365 -0.145) 0.400 91.729 ( -0.114 0.987 0.228) 1.019 93.729 ( -1.543 -4.465 -2.148) 5.189 ======================= Grid point 201 (39/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 3.436 1.921 2.274) 4.546 2.144 ( 4.476 5.259 2.206) 7.250 3.019 ( 2.000 -8.236 -3.361) 9.118 4.508 ( -2.336 3.365 -0.408) 4.116 4.795 ( -2.142 10.344 7.078) 12.716 6.409 ( 0.338 -14.353 -6.693) 15.840 12.380 ( 0.681 -1.987 -2.546) 3.301 12.478 ( -0.548 0.217 1.147) 1.290 13.096 ( 0.584 -7.978 -4.188) 9.029 41.359 ( 0.360 5.725 4.277) 7.155 41.412 ( 0.516 8.606 2.654) 9.021 42.019 ( 2.265 -0.196 -0.209) 2.283 48.400 ( -3.501 -3.404 -0.805) 4.949 49.007 ( -1.163 -2.924 -3.004) 4.350 90.804 ( 0.075 -4.095 -2.124) 4.614 91.686 ( -0.012 0.431 -0.199) 0.475 91.726 ( -0.130 0.869 0.572) 1.048 93.709 ( -0.532 -4.775 -2.589) 5.458 ======================= Grid point 211 (40/84) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 9.745 9.745 2.814) 14.066 1.636 ( 9.951 9.951 2.675) 14.324 2.603 ( 10.248 10.248 3.327) 14.869 4.779 ( -2.843 -2.843 5.884) 7.126 5.314 ( 3.374 3.374 -2.985) 5.629 6.130 ( -10.435 -10.435 -4.846) 15.533 12.270 ( -0.645 -0.645 -6.533) 6.596 12.571 ( -1.813 -1.813 6.796) 7.264 12.959 ( 0.988 0.988 -3.119) 3.417 41.343 ( 4.202 4.202 3.802) 7.055 41.473 ( 4.672 4.672 1.321) 6.737 41.676 ( 4.524 4.524 0.674) 6.434 48.831 ( -10.381 -10.381 -0.719) 14.698 49.123 ( -4.568 -4.568 -5.032) 8.188 90.775 ( -1.838 -1.838 -1.082) 2.816 91.695 ( -0.024 -0.024 -0.046) 0.058 91.733 ( 0.848 0.848 -1.547) 1.957 93.752 ( -3.474 -3.474 -0.476) 4.937 ======================= Grid point 212 (41/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 9.699 6.725 2.165) 11.999 1.844 ( 11.279 5.518 2.578) 12.819 2.773 ( 6.744 2.644 1.074) 7.323 4.715 ( -3.656 0.110 4.081) 5.480 5.263 ( -7.463 11.197 -0.767) 13.478 6.033 ( -0.194 -17.956 -4.285) 18.461 12.278 ( 1.347 -1.384 -5.821) 6.133 12.529 ( -2.185 -1.273 4.958) 5.566 12.965 ( -0.403 -3.242 -3.204) 4.576 41.419 ( 3.381 5.797 3.335) 7.494 41.528 ( 1.797 7.575 1.675) 7.963 41.804 ( 7.642 1.668 0.393) 7.832 48.617 ( -11.036 -8.216 -0.439) 13.766 49.044 ( -3.507 -3.735 -4.673) 6.934 90.744 ( -1.256 -2.985 -1.276) 3.481 91.693 ( -0.107 0.073 -0.077) 0.151 91.744 ( 0.258 0.633 -1.275) 1.447 93.687 ( -3.035 -4.212 -1.066) 5.300 ======================= Grid point 213 (42/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 7.063 3.797 2.399) 8.370 2.066 ( 11.109 3.508 1.971) 11.815 2.851 ( 1.313 -4.159 -0.813) 4.436 4.641 ( -3.734 2.655 1.764) 4.910 5.102 ( -7.432 11.514 2.853) 13.998 6.066 ( 2.365 -17.769 -4.527) 18.489 12.313 ( 1.938 -1.778 -4.320) 5.057 12.493 ( -1.375 -0.778 2.617) 3.056 12.946 ( -1.366 -6.997 -3.358) 7.880 41.467 ( 1.565 6.747 3.236) 7.644 41.562 ( 1.733 8.377 1.800) 8.742 41.942 ( 6.013 1.090 0.013) 6.111 48.424 ( -8.341 -6.656 -0.278) 10.675 48.987 ( -2.306 -2.694 -4.278) 5.557 90.726 ( -0.594 -3.881 -1.414) 4.173 91.692 ( 0.010 0.136 -0.135) 0.192 91.743 ( -0.345 0.313 -0.623) 0.777 93.638 ( -1.971 -4.701 -1.963) 5.462 ======================= Grid point 214 (43/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 2.613 2.063 2.691) 4.281 2.241 ( 5.566 4.229 1.486) 7.146 2.842 ( -1.207 -9.617 -1.774) 9.854 4.584 ( -1.759 4.134 0.169) 4.496 5.004 ( -2.518 10.808 5.021) 12.180 6.101 ( 1.011 -16.604 -4.516) 17.236 12.342 ( 0.789 -1.879 -2.749) 3.422 12.478 ( -0.254 -0.207 0.801) 0.865 12.922 ( -0.810 -9.523 -3.673) 10.239 41.484 ( 0.381 6.957 3.355) 7.733 41.589 ( 0.795 8.884 1.682) 9.076 42.024 ( 2.242 0.955 -0.203) 2.445 48.309 ( -3.108 -5.809 -0.177) 6.591 48.957 ( -0.812 -2.019 -4.051) 4.599 90.719 ( -0.151 -4.372 -1.468) 4.614 91.693 ( 0.070 0.252 -0.253) 0.364 91.735 ( -0.291 -0.006 -0.080) 0.302 93.612 ( -0.668 -4.929 -2.579) 5.603 ======================= Grid point 225 (44/84) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 6.268 6.268 2.602) 9.239 1.964 ( 7.366 7.366 2.085) 10.624 2.804 ( 0.107 0.107 0.198) 0.249 4.709 ( -0.786 -0.786 3.560) 3.729 5.410 ( 1.536 1.536 -2.306) 3.168 5.748 ( -8.439 -8.439 -1.084) 11.983 12.269 ( 0.417 0.417 -5.200) 5.234 12.499 ( -1.629 -1.629 3.776) 4.423 12.892 ( -4.194 -4.194 -3.340) 6.807 41.526 ( 4.891 4.891 2.675) 7.416 41.639 ( 3.685 3.685 1.316) 5.375 41.876 ( 5.601 5.601 0.311) 7.927 48.443 ( -9.173 -9.173 -0.015) 12.973 48.985 ( -2.430 -2.430 -4.918) 6.000 90.692 ( -2.291 -2.291 -1.047) 3.405 91.692 ( -0.090 -0.090 -0.060) 0.141 91.750 ( -0.109 -0.109 -1.320) 1.329 93.611 ( -3.529 -3.529 -1.585) 5.236 ======================= Grid point 226 (45/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 4.561 3.524 2.793) 6.405 2.127 ( 9.221 3.052 1.834) 9.885 2.765 ( -4.227 -5.003 -0.424) 6.563 4.685 ( -1.524 1.762 2.534) 3.442 5.309 ( -7.721 9.404 0.599) 12.182 5.737 ( 3.407 -15.291 -1.781) 15.767 12.288 ( 1.306 -0.736 -3.808) 4.092 12.474 ( -0.738 -1.033 1.660) 2.090 12.807 ( -4.324 -7.104 -3.192) 8.908 41.596 ( 2.230 6.282 2.336) 7.064 41.693 ( 2.405 4.669 1.237) 5.396 41.992 ( 5.503 4.205 -0.187) 6.928 48.280 ( -7.098 -7.684 0.123) 10.461 48.948 ( -1.379 -1.393 -4.897) 5.274 90.657 ( -1.324 -3.163 -0.805) 3.522 91.692 ( 0.044 -0.142 -0.090) 0.174 91.741 ( -0.725 -0.498 -0.837) 1.214 93.554 ( -2.221 -3.775 -2.531) 5.059 ======================= Grid point 227 (46/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 1.677 1.817 2.982) 3.874 2.298 ( 6.882 1.619 1.285) 7.186 2.659 ( -5.193 -8.976 -0.361) 10.376 4.659 ( -0.874 3.439 1.688) 3.930 5.202 ( -2.837 9.232 2.645) 10.014 5.792 ( 1.613 -14.545 -2.338) 14.820 12.309 ( 0.600 -1.415 -2.367) 2.822 12.472 ( 0.251 -0.415 -0.167) 0.513 12.739 ( -2.192 -9.006 -3.132) 9.783 41.619 ( 0.449 6.679 2.327) 7.087 41.730 ( 1.111 5.145 1.054) 5.368 42.069 ( 2.126 3.817 -0.516) 4.399 48.183 ( -2.664 -6.862 0.168) 7.363 48.930 ( -0.453 -0.745 -4.845) 4.923 90.640 ( -0.415 -3.668 -0.632) 3.745 91.694 ( 0.177 -0.123 -0.178) 0.280 91.727 ( -0.539 -0.806 -0.367) 1.036 93.526 ( -0.740 -3.859 -3.224) 5.083 ======================= Grid point 239 (47/84) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 2.477 2.477 3.063) 4.654 2.199 ( 4.691 4.691 1.903) 6.902 2.649 ( -7.019 -7.019 -0.010) 9.927 4.708 ( 0.611 0.611 3.009) 3.130 5.438 ( 0.078 0.078 -1.145) 1.151 5.514 ( -3.613 -3.613 0.729) 5.162 12.283 ( 0.130 0.130 -2.689) 2.695 12.459 ( -0.338 -0.338 0.010) 0.478 12.678 ( -6.028 -6.028 -2.894) 9.003 41.697 ( 3.690 3.690 1.650) 5.473 41.752 ( 2.112 2.112 1.114) 3.188 42.088 ( 4.934 4.934 -0.743) 7.017 48.143 ( -6.065 -6.065 0.231) 8.580 48.930 ( -0.562 -0.562 -5.182) 5.243 90.606 ( -1.974 -1.974 -0.190) 2.798 91.689 ( -0.090 -0.090 -0.092) 0.157 91.726 ( -0.973 -0.973 -0.581) 1.494 93.495 ( -2.294 -2.294 -3.495) 4.769 ======================= Grid point 240 (48/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 0.888 1.298 3.178) 3.546 2.311 ( 6.212 0.108 1.606) 6.417 2.502 ( -7.285 -7.118 0.740) 10.212 4.713 ( 0.043 2.072 3.179) 3.795 5.353 ( -2.980 6.139 0.840) 6.875 5.556 ( 1.962 -9.341 -0.747) 9.574 12.288 ( 0.213 -0.704 -1.723) 1.873 12.464 ( 0.620 -0.338 -1.318) 1.495 12.585 ( -3.074 -6.611 -2.666) 7.763 41.734 ( 0.564 4.835 1.465) 5.083 41.790 ( 1.312 1.441 0.924) 2.157 42.159 ( 2.003 4.754 -1.137) 5.283 48.059 ( -2.293 -5.485 0.242) 5.950 48.924 ( -0.142 -0.071 -5.288) 5.291 90.581 ( -0.658 -2.363 0.219) 2.463 91.690 ( 0.190 -0.279 -0.128) 0.361 91.708 ( -0.699 -1.023 -0.298) 1.275 93.466 ( -0.749 -2.292 -4.198) 4.841 ======================= Grid point 253 (49/84) ======================= q-point: ( 0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 0.511 0.511 3.284) 3.363 2.323 ( 1.626 1.626 1.865) 2.961 2.386 ( -4.637 -4.637 1.538) 6.736 4.739 ( 0.662 0.662 4.062) 4.168 5.432 ( -0.194 -0.194 -0.211) 0.346 5.437 ( -0.770 -0.770 0.134) 1.097 12.281 ( -0.119 -0.119 -1.248) 1.259 12.461 ( 0.181 0.181 -2.097) 2.112 12.491 ( -2.820 -2.820 -2.388) 4.649 41.798 ( 1.352 1.352 0.990) 2.153 41.805 ( 0.646 0.646 0.926) 1.301 42.228 ( 1.975 1.975 -1.569) 3.204 47.983 ( -2.084 -2.084 0.228) 2.956 48.924 ( 0.042 0.042 -5.481) 5.481 90.550 ( -0.806 -0.806 0.776) 1.378 91.686 ( -0.036 -0.036 -0.120) 0.130 91.691 ( -0.563 -0.563 -0.167) 0.814 93.436 ( -0.738 -0.738 -4.891) 5.001 ======================= Grid point 366 (50/84) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 9.360 9.360 9.360) 16.212 1.349 ( 9.360 9.360 9.360) 16.212 2.264 ( 13.542 13.542 13.542) 23.455 5.076 ( 0.764 0.764 0.764) 1.324 5.076 ( 0.764 0.764 0.764) 1.324 6.334 ( -8.744 -8.744 -8.744) 15.145 12.237 ( -3.143 -3.143 -3.143) 5.445 12.771 ( 1.604 1.604 1.604) 2.779 12.771 ( 1.604 1.604 1.604) 2.779 41.322 ( 3.708 3.708 3.708) 6.423 41.322 ( 3.708 3.708 3.708) 6.423 41.552 ( 2.636 2.636 2.636) 4.566 49.168 ( -6.538 -6.538 -6.538) 11.323 49.168 ( -6.538 -6.538 -6.538) 11.323 90.809 ( -1.195 -1.195 -1.195) 2.070 91.693 ( 0.011 0.011 0.011) 0.020 91.693 ( 0.011 0.011 0.011) 0.020 93.840 ( -2.017 -2.017 -2.017) 3.494 ======================= Grid point 367 (51/84) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 11.270 6.999 6.999) 14.999 1.567 ( 12.391 6.312 6.312) 15.271 2.532 ( 13.309 7.920 7.920) 17.394 4.944 ( -7.762 3.705 3.705) 9.365 5.154 ( 0.421 1.894 1.894) 2.711 6.205 ( -3.924 -11.125 -11.125) 16.216 12.206 ( -0.070 -3.813 -3.813) 5.393 12.690 ( -4.481 3.078 3.078) 6.247 12.887 ( 4.806 -2.104 -2.104) 5.653 41.364 ( 2.297 4.968 4.968) 7.392 41.405 ( 2.962 4.606 4.606) 7.156 41.647 ( 6.917 1.142 1.142) 7.103 48.947 ( -12.387 -4.214 -4.214) 13.745 49.099 ( -3.792 -7.158 -7.158) 10.809 90.783 ( -1.303 -1.858 -1.858) 2.932 91.690 ( -0.119 0.084 0.084) 0.168 91.704 ( 0.896 -0.418 -0.418) 1.073 93.788 ( -3.175 -2.319 -2.319) 4.564 ======================= Grid point 368 (52/84) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 11.394 4.923 4.923) 13.353 1.817 ( 12.891 4.353 4.353) 14.285 2.757 ( 9.403 2.273 2.273) 9.937 4.783 ( -8.464 3.353 3.353) 9.702 5.106 ( -4.537 5.904 5.904) 9.503 6.178 ( 0.572 -12.597 -12.597) 17.824 12.229 ( 2.275 -3.895 -3.895) 5.960 12.604 ( -4.219 1.810 1.810) 4.935 12.956 ( 2.327 -3.799 -3.799) 5.855 41.408 ( 2.178 5.343 5.343) 7.864 41.449 ( 1.750 5.574 5.574) 8.074 41.797 ( 7.858 0.360 0.360) 7.874 48.704 ( -12.174 -3.480 -3.480) 13.131 49.026 ( -3.591 -5.996 -5.996) 9.209 90.762 ( -0.826 -2.537 -2.537) 3.681 91.688 ( -0.112 0.103 0.103) 0.183 91.721 ( 0.766 -0.333 -0.333) 0.900 93.724 ( -3.232 -3.116 -3.116) 5.465 ======================= Grid point 369 (53/84) ======================= q-point: ( 0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 8.852 3.549 3.549) 10.176 2.051 ( 10.674 3.602 3.602) 11.827 2.887 ( 4.016 -2.733 -2.733) 5.573 4.629 ( -6.951 3.029 3.029) 8.165 5.013 ( -4.328 7.920 7.920) 12.008 6.204 ( 1.549 -12.224 -12.224) 17.356 12.283 ( 2.914 -3.335 -3.335) 5.544 12.532 ( -2.998 0.754 0.754) 3.182 12.981 ( 0.427 -5.804 -5.804) 8.219 41.445 ( 1.554 5.655 5.655) 8.146 41.477 ( 1.170 5.924 5.924) 8.459 41.934 ( 5.920 0.037 0.037) 5.921 48.493 ( -8.995 -2.798 -2.798) 9.827 48.965 ( -2.558 -5.026 -5.026) 7.554 90.752 ( -0.291 -3.036 -3.036) 4.303 91.686 ( -0.080 0.118 0.118) 0.185 91.731 ( 0.288 -0.062 -0.062) 0.301 93.669 ( -2.299 -4.020 -4.020) 6.133 ======================= Grid point 370 (54/84) ======================= q-point: ( 0.46 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 3.425 2.886 2.886) 5.328 2.205 ( 4.492 3.846 3.846) 7.054 2.926 ( 0.547 -6.090 -6.090) 8.630 4.531 ( -2.770 2.831 2.831) 4.868 4.954 ( -1.588 8.734 8.734) 12.453 6.227 ( 0.666 -11.596 -11.596) 16.413 12.328 ( 1.359 -2.612 -2.612) 3.936 12.492 ( -1.084 0.154 0.154) 1.106 12.981 ( -0.137 -7.333 -7.333) 10.371 41.466 ( 0.563 5.831 5.831) 8.265 41.493 ( 0.428 6.054 6.054) 8.573 42.015 ( 2.201 -0.132 -0.132) 2.208 48.370 ( -3.330 -2.377 -2.377) 4.732 48.930 ( -0.926 -4.475 -4.475) 6.395 90.749 ( -0.038 -3.284 -3.284) 4.645 91.685 ( -0.029 0.127 0.127) 0.182 91.734 ( 0.031 0.129 0.129) 0.185 93.638 ( -0.818 -4.596 -4.596) 6.551 ======================= Grid point 380 (55/84) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 8.844 8.844 5.428) 13.634 1.713 ( 9.112 9.112 5.230) 13.907 2.686 ( 7.336 7.336 4.797) 11.431 4.928 ( -4.085 -4.085 8.851) 10.569 5.229 ( 3.621 3.621 -5.682) 7.649 6.007 ( -8.147 -8.147 -7.336) 13.659 12.162 ( -0.693 -0.693 -4.327) 4.437 12.687 ( -3.057 -3.057 4.899) 6.534 12.874 ( 0.529 0.529 -5.475) 5.526 41.442 ( 3.609 3.609 6.090) 7.945 41.510 ( 4.765 4.765 2.345) 7.135 41.698 ( 4.497 4.497 1.689) 6.580 48.811 ( -9.725 -9.725 -1.277) 13.813 48.984 ( -4.325 -4.325 -9.053) 10.925 90.745 ( -1.993 -1.993 -1.919) 3.410 91.694 ( -0.024 -0.024 -0.081) 0.088 91.703 ( 0.520 0.520 -1.192) 1.400 93.727 ( -3.785 -3.785 -2.261) 5.811 ======================= Grid point 381 (56/84) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 9.249 6.597 4.457) 12.204 1.910 ( 10.684 5.301 4.126) 12.620 2.797 ( 3.806 1.568 1.232) 4.297 4.822 ( -6.368 0.606 6.473) 9.101 5.240 ( -2.396 7.192 -1.487) 7.725 5.921 ( -0.764 -13.014 -6.867) 14.735 12.177 ( 2.048 -1.453 -4.362) 5.033 12.607 ( -4.471 -1.456 2.765) 5.455 12.879 ( -0.448 -3.996 -5.476) 6.794 41.507 ( 2.979 4.966 5.503) 7.988 41.575 ( 2.308 6.531 3.012) 7.554 41.816 ( 6.989 1.979 0.934) 7.323 48.603 ( -10.882 -7.011 -1.110) 12.993 48.917 ( -2.776 -4.689 -8.075) 9.741 90.711 ( -1.398 -2.584 -1.997) 3.552 91.691 ( -0.129 0.113 -0.100) 0.199 91.717 ( 0.722 -0.010 -1.276) 1.466 93.649 ( -4.065 -4.474 -3.063) 6.777 ======================= Grid point 382 (57/84) ======================= q-point: ( 0.38 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 7.255 4.278 3.996) 9.322 2.118 ( 10.305 3.202 3.171) 11.247 2.827 ( -0.673 -3.457 -1.730) 3.923 4.697 ( -5.948 3.692 4.014) 8.070 5.172 ( -3.650 8.141 3.971) 9.766 5.944 ( 2.145 -13.866 -7.658) 15.984 12.231 ( 3.187 -1.930 -3.860) 5.365 12.529 ( -3.333 -1.097 0.849) 3.610 12.855 ( -1.807 -6.928 -5.848) 9.245 41.553 ( 1.701 5.606 5.400) 7.967 41.612 ( 1.627 7.136 3.249) 8.008 41.943 ( 5.557 1.092 0.176) 5.666 48.413 ( -8.188 -5.585 -1.006) 9.962 48.873 ( -1.799 -4.077 -7.181) 8.451 90.691 ( -0.645 -3.007 -2.005) 3.671 91.689 ( -0.055 0.131 -0.100) 0.174 91.728 ( 0.305 -0.305 -0.867) 0.969 93.578 ( -3.012 -5.146 -4.260) 7.328 ======================= Grid point 383 (58/84) ======================= q-point: ( 0.46 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 2.780 2.700 4.027) 5.589 2.280 ( 5.253 3.522 2.503) 6.801 2.792 ( -1.909 -7.439 -3.385) 8.393 4.611 ( -2.485 5.107 2.893) 6.374 5.121 ( -1.377 8.232 6.475) 10.564 5.978 ( 1.037 -13.406 -7.815) 15.552 12.283 ( 1.624 -1.993 -3.085) 4.016 12.484 ( -1.161 -0.916 -0.331) 1.516 12.822 ( -1.153 -8.764 -6.450) 10.943 41.574 ( 0.507 5.622 5.632) 7.974 41.635 ( 0.669 7.586 3.041) 8.200 42.019 ( 2.078 0.764 -0.233) 2.226 48.301 ( -3.039 -4.883 -0.882) 5.819 48.849 ( -0.634 -3.584 -6.716) 7.639 90.684 ( -0.155 -3.222 -1.972) 3.780 91.689 ( -0.006 0.188 -0.144) 0.237 91.730 ( 0.034 -0.493 -0.443) 0.664 93.537 ( -1.095 -5.568 -5.118) 7.642 ======================= Grid point 394 (59/84) ======================= q-point: ( 0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 7.079 7.079 3.978) 10.773 2.024 ( 6.495 6.495 4.340) 10.159 2.805 ( -1.065 -1.065 -0.246) 1.526 4.810 ( -1.766 -1.766 6.665) 7.118 5.345 ( 2.277 2.277 -4.337) 5.402 5.719 ( -6.302 -6.302 -1.857) 9.103 12.173 ( 1.047 1.047 -4.367) 4.611 12.556 ( -3.331 -3.331 1.917) 5.086 12.801 ( -4.066 -4.066 -5.878) 8.223 41.598 ( 4.146 4.146 4.566) 7.431 41.675 ( 3.590 3.590 2.325) 5.584 41.885 ( 4.966 4.966 0.624) 7.050 48.443 ( -8.846 -8.846 -0.026) 12.511 48.849 ( -2.505 -2.505 -8.835) 9.519 90.667 ( -1.850 -1.850 -1.353) 2.945 91.691 ( -0.108 -0.108 -0.103) 0.184 91.720 ( 0.177 0.177 -1.523) 1.544 93.558 ( -4.659 -4.659 -4.023) 7.720 ======================= Grid point 395 (60/84) ======================= q-point: ( 0.38 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 4.863 4.010 4.536) 7.766 2.178 ( 8.486 3.206 3.337) 9.666 2.750 ( -4.512 -4.540 -1.092) 6.493 4.761 ( -2.887 2.617 5.237) 6.527 5.319 ( -3.389 6.662 0.164) 7.476 5.691 ( 1.818 -11.487 -2.747) 11.950 12.210 ( 2.473 -0.195 -3.908) 4.629 12.494 ( -2.763 -2.309 0.146) 3.604 12.720 ( -4.137 -6.752 -5.608) 9.703 41.660 ( 2.075 5.125 4.021) 6.837 41.727 ( 2.165 4.293 2.183) 5.280 41.987 ( 4.839 3.519 -0.311) 5.991 48.283 ( -7.028 -7.299 0.133) 10.133 48.813 ( -1.254 -2.066 -8.702) 9.031 90.640 ( -0.925 -2.161 -0.694) 2.451 91.689 ( -0.012 -0.136 -0.133) 0.191 91.721 ( -0.130 -0.399 -1.117) 1.194 93.477 ( -3.446 -5.043 -5.511) 8.227 ======================= Grid point 396 (61/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 1.818 2.225 4.792) 5.588 2.333 ( 6.173 1.813 2.231) 6.810 2.648 ( -4.812 -7.149 -0.818) 8.657 4.715 ( -1.436 5.217 4.139) 6.812 5.266 ( -1.471 6.622 3.717) 7.735 5.728 ( 1.254 -11.792 -4.037) 12.527 12.253 ( 1.419 -1.007 -3.147) 3.596 12.459 ( -0.805 -1.622 -1.298) 2.228 12.653 ( -2.198 -8.276 -5.515) 10.185 41.682 ( 0.484 5.327 4.000) 6.679 41.759 ( 0.937 4.668 1.869) 5.115 42.055 ( 1.879 3.019 -0.906) 3.669 48.186 ( -2.649 -6.513 0.142) 7.033 48.798 ( -0.393 -1.693 -8.530) 8.705 90.629 ( -0.248 -2.317 -0.254) 2.344 91.690 ( 0.070 -0.076 -0.214) 0.238 91.717 ( -0.184 -0.841 -0.628) 1.066 93.430 ( -1.256 -5.236 -6.610) 8.525 ======================= Grid point 408 (62/84) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 2.744 2.744 5.009) 6.336 2.252 ( 4.609 4.609 3.476) 7.387 2.647 ( -6.121 -6.121 -0.214) 8.659 4.795 ( 0.921 0.921 5.883) 6.025 5.406 ( 0.945 0.945 -2.124) 2.509 5.532 ( -3.415 -3.415 0.984) 4.929 12.221 ( 1.113 1.113 -3.469) 3.810 12.449 ( -2.016 -2.016 -1.234) 3.107 12.599 ( -5.608 -5.608 -5.094) 9.426 41.742 ( 3.066 3.066 2.876) 5.204 41.783 ( 1.945 1.945 1.957) 3.376 42.067 ( 4.154 4.154 -1.363) 6.030 48.149 ( -6.015 -6.015 0.410) 8.516 48.787 ( -0.807 -0.807 -9.282) 9.352 90.609 ( -1.112 -1.112 0.633) 1.696 91.686 ( -0.114 -0.114 -0.157) 0.225 91.711 ( -0.584 -0.584 -0.828) 1.169 93.391 ( -3.624 -3.624 -7.270) 8.895 ======================= Grid point 409 (63/84) ======================= q-point: ( 0.46 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 0.978 1.537 5.242) 5.550 2.355 ( 5.423 0.714 2.866) 6.175 2.521 ( -6.107 -5.740 1.235) 8.472 4.803 ( 0.064 3.621 5.917) 6.937 5.374 ( -1.692 4.293 1.154) 4.757 5.537 ( 1.111 -7.649 -1.212) 7.824 12.243 ( 0.830 -0.052 -2.756) 2.879 12.426 ( -0.283 -1.597 -2.591) 3.057 12.512 ( -2.889 -6.056 -4.694) 8.188 41.774 ( 0.520 3.857 2.544) 4.650 41.815 ( 1.089 1.424 1.631) 2.423 42.127 ( 1.703 3.896 -2.076) 4.732 48.065 ( -2.300 -5.462 0.412) 5.941 48.778 ( -0.203 -0.513 -9.448) 9.464 90.595 ( -0.309 -1.203 1.505) 1.951 91.686 ( 0.126 -0.258 -0.202) 0.351 91.700 ( -0.462 -0.826 -0.474) 1.058 93.342 ( -1.306 -3.667 -8.539) 9.384 ======================= Grid point 422 (64/84) ======================= q-point: ( 0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 0.598 0.598 5.464) 5.529 2.374 ( 1.606 1.606 3.309) 4.013 2.428 ( -3.758 -3.758 2.706) 5.963 4.851 ( 1.257 1.257 7.147) 7.365 5.426 ( 0.198 0.198 -0.386) 0.477 5.441 ( -1.279 -1.279 0.216) 1.822 12.247 ( 0.237 0.237 -2.197) 2.223 12.404 ( -0.416 -0.416 -3.695) 3.741 12.426 ( -2.599 -2.599 -4.196) 5.578 41.825 ( 1.094 1.094 1.728) 2.320 41.830 ( 0.566 0.566 1.615) 1.803 42.185 ( 1.646 1.646 -2.859) 3.687 47.989 ( -2.105 -2.105 0.404) 3.004 48.773 ( -0.087 -0.087 -9.799) 9.799 90.581 ( -0.337 -0.337 2.665) 2.707 91.683 ( -0.047 -0.047 -0.204) 0.215 91.687 ( -0.449 -0.449 -0.274) 0.692 93.293 ( -1.305 -1.305 -9.890) 10.061 ======================= Grid point 549 (65/84) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 7.498 7.498 7.498) 12.987 1.838 ( 7.498 7.498 7.498) 12.987 2.771 ( 3.579 3.579 3.579) 6.199 5.098 ( 0.140 0.140 0.140) 0.243 5.098 ( 0.140 0.140 0.140) 0.243 5.868 ( -6.288 -6.288 -6.288) 10.891 12.108 ( -1.164 -1.164 -1.164) 2.016 12.755 ( -2.269 -2.269 -2.269) 3.931 12.755 ( -2.269 -2.269 -2.269) 3.931 41.561 ( 4.207 4.207 4.207) 7.286 41.561 ( 4.207 4.207 4.207) 7.286 41.748 ( 3.720 3.720 3.720) 6.444 48.783 ( -6.380 -6.380 -6.380) 11.051 48.783 ( -6.380 -6.380 -6.380) 11.051 90.705 ( -1.980 -1.980 -1.980) 3.430 91.692 ( -0.048 -0.048 -0.048) 0.084 91.692 ( -0.048 -0.048 -0.048) 0.084 93.662 ( -4.337 -4.337 -4.337) 7.512 ======================= Grid point 550 (66/84) ======================= q-point: ( 0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 8.113 6.059 6.059) 11.800 2.002 ( 9.161 5.356 5.356) 11.887 2.811 ( 0.361 -0.024 -0.024) 0.363 4.940 ( -8.264 4.612 4.612) 10.528 5.215 ( 3.738 -0.550 -0.550) 3.818 5.784 ( -2.012 -6.672 -6.672) 9.648 12.116 ( 1.839 -1.809 -1.809) 3.150 12.628 ( -6.185 -0.808 -0.808) 6.290 12.765 ( -0.853 -5.728 -5.728) 8.146 41.616 ( 2.681 5.018 5.018) 7.586 41.644 ( 3.044 4.242 4.242) 6.727 41.844 ( 5.777 2.026 2.026) 6.448 48.564 ( -10.925 -3.527 -3.527) 12.010 48.753 ( -1.459 -7.809 -7.809) 11.140 90.673 ( -1.291 -1.781 -1.781) 2.830 91.690 ( -0.090 -0.022 -0.022) 0.095 91.699 ( 0.626 -0.558 -0.558) 1.007 93.567 ( -5.163 -5.247 -5.247) 9.040 ======================= Grid point 551 (67/84) ======================= q-point: ( 0.38 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 6.625 4.728 4.728) 9.413 2.183 ( 9.150 3.476 3.476) 10.387 2.784 ( -3.019 -2.702 -2.702) 4.870 4.791 ( -6.698 5.233 5.233) 9.981 5.247 ( 0.128 3.601 3.601) 5.094 5.784 ( 1.348 -8.338 -8.338) 11.869 12.170 ( 3.409 -2.290 -2.290) 4.702 12.523 ( -4.400 -1.379 -1.379) 4.813 12.729 ( -2.613 -6.872 -6.872) 10.063 41.661 ( 1.907 5.118 5.118) 7.484 41.687 ( 1.533 4.562 4.562) 6.631 41.951 ( 4.830 0.820 0.820) 4.967 48.376 ( -7.998 -3.110 -3.110) 9.128 48.729 ( -1.038 -6.986 -6.986) 9.934 90.656 ( -0.495 -1.492 -1.492) 2.168 91.688 ( -0.063 -0.020 -0.020) 0.069 91.711 ( 0.537 -0.741 -0.741) 1.178 93.474 ( -4.117 -6.332 -6.332) 9.856 ======================= Grid point 552 (68/84) ======================= q-point: ( 0.46 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 2.620 3.901 3.901) 6.107 2.333 ( 5.100 2.728 2.728) 6.395 2.715 ( -3.023 -4.399 -4.399) 6.917 4.696 ( -2.640 5.675 5.675) 8.448 5.241 ( -0.321 5.677 5.677) 8.035 5.811 ( 0.924 -9.035 -9.035) 12.811 12.228 ( 1.962 -2.357 -2.357) 3.868 12.464 ( -1.592 -1.702 -1.702) 2.886 12.682 ( -1.656 -7.723 -7.723) 11.046 41.687 ( 0.689 5.171 5.171) 7.346 41.707 ( 0.500 4.590 4.590) 6.511 42.018 ( 1.828 0.251 0.251) 1.862 48.267 ( -2.944 -2.846 -2.846) 4.986 48.715 ( -0.375 -6.519 -6.519) 9.227 90.651 ( -0.083 -1.277 -1.277) 1.808 91.688 ( -0.023 -0.018 -0.018) 0.034 91.718 ( 0.182 -0.740 -0.740) 1.062 93.417 ( -1.560 -7.097 -7.097) 10.157 ======================= Grid point 563 (69/84) ======================= q-point: ( 0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 6.525 6.525 5.357) 10.669 2.118 ( 6.438 6.438 5.254) 10.512 2.790 ( -2.320 -2.320 -1.439) 3.582 4.960 ( -2.494 -2.494 8.536) 9.236 5.246 ( 3.453 3.453 -5.738) 7.534 5.679 ( -3.870 -3.870 -2.183) 5.893 12.107 ( 0.910 0.910 -2.290) 2.627 12.570 ( -4.731 -4.731 -0.542) 6.712 12.673 ( -3.888 -3.888 -7.057) 8.946 41.694 ( 3.292 3.292 5.008) 6.837 41.726 ( 3.447 3.447 2.796) 5.620 41.901 ( 3.878 3.878 1.141) 5.601 48.442 ( -8.385 -8.385 -0.032) 11.858 48.654 ( -2.593 -2.593 -10.889) 11.490 90.646 ( -0.893 -0.893 -0.641) 1.417 91.689 ( -0.131 -0.131 -0.119) 0.220 91.696 ( 0.167 0.167 -0.874) 0.905 93.453 ( -6.180 -6.180 -6.656) 10.986 ======================= Grid point 564 (70/84) ======================= q-point: ( 0.38 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 5.023 4.512 5.109) 8.467 2.252 ( 7.231 3.674 4.186) 9.127 2.722 ( -4.566 -3.726 -1.873) 6.184 4.884 ( -4.323 3.906 7.142) 9.217 5.309 ( 2.394 2.807 -1.198) 3.879 5.638 ( -0.498 -6.272 -2.531) 6.781 12.145 ( 2.686 -0.278 -2.673) 3.799 12.477 ( -4.189 -3.211 -1.821) 5.583 12.598 ( -3.891 -6.326 -6.683) 9.991 41.745 ( 1.881 3.707 4.516) 6.138 41.775 ( 1.836 3.742 2.628) 4.927 41.981 ( 3.852 2.355 -0.181) 4.519 48.283 ( -7.143 -6.222 -0.250) 9.476 48.624 ( -0.846 -3.535 -10.290) 10.913 90.637 ( -0.095 -0.371 0.550) 0.670 91.687 ( -0.042 -0.184 -0.118) 0.223 91.701 ( 0.222 -0.347 -0.900) 0.989 93.341 ( -5.009 -7.059 -8.376) 12.045 ======================= Grid point 565 (71/84) ======================= q-point: ( 0.46 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 1.926 3.005 5.094) 6.220 2.382 ( 5.097 2.227 2.693) 6.180 2.627 ( -4.190 -4.456 -1.268) 6.246 4.819 ( -1.896 6.571 6.443) 9.396 5.335 ( 0.523 3.910 3.127) 5.034 5.642 ( 0.403 -7.960 -4.609) 9.206 12.195 ( 1.794 -1.064 -2.705) 3.416 12.420 ( -1.505 -2.684 -2.584) 4.018 12.533 ( -2.222 -7.266 -6.618) 10.076 41.767 ( 0.515 3.598 4.481) 5.769 41.800 ( 0.709 4.003 2.283) 4.662 42.036 ( 1.523 1.703 -0.942) 2.471 48.185 ( -2.692 -5.450 -0.465) 6.096 48.614 ( -0.237 -3.591 -9.841) 10.479 90.638 ( 0.089 0.008 1.340) 1.343 91.687 ( 0.006 -0.122 -0.160) 0.202 91.703 ( 0.066 -0.759 -0.713) 1.044 93.271 ( -1.925 -7.607 -9.616) 12.411 ======================= Grid point 577 (72/84) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 3.120 3.120 5.519) 7.066 2.330 ( 4.387 4.387 4.387) 7.598 2.640 ( -4.653 -4.653 -0.527) 6.602 4.931 ( 1.030 1.030 7.956) 8.089 5.358 ( 2.262 2.262 -2.742) 4.214 5.548 ( -3.019 -3.019 0.618) 4.313 12.157 ( 1.385 1.385 -2.914) 3.511 12.410 ( -3.283 -3.283 -2.690) 5.366 12.488 ( -5.013 -5.013 -6.105) 9.356 41.804 ( 2.242 2.242 3.354) 4.615 41.825 ( 1.703 1.703 2.333) 3.353 42.037 ( 2.989 2.989 -1.669) 4.544 48.158 ( -5.945 -5.945 0.494) 8.422 48.582 ( -1.139 -1.139 -11.380) 11.494 90.639 ( 0.438 0.438 2.683) 2.753 91.683 ( -0.146 -0.146 -0.179) 0.273 91.696 ( -0.247 -0.247 -0.732) 0.811 93.214 ( -5.624 -5.624 -10.811) 13.422 ======================= Grid point 578 (73/84) ======================= q-point: ( 0.46 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 1.121 1.939 5.795) 6.212 2.418 ( 4.236 1.564 3.513) 5.721 2.547 ( -4.379 -3.676 1.368) 5.879 4.936 ( -0.129 5.115 7.599) 9.161 5.392 ( 1.047 2.009 0.635) 2.353 5.513 ( -0.826 -5.139 -1.108) 5.322 12.187 ( 1.236 0.270 -2.834) 3.103 12.365 ( -1.087 -2.794 -3.553) 4.649 12.409 ( -2.635 -5.256 -5.624) 8.136 41.828 ( 0.427 2.566 2.924) 3.914 41.851 ( 0.804 1.367 1.998) 2.551 42.081 ( 1.272 2.614 -2.581) 3.887 48.074 ( -2.339 -5.324 0.435) 5.832 48.570 ( -0.253 -1.230 -11.503) 11.572 90.648 ( 0.322 0.843 4.118) 4.216 91.682 ( 0.077 -0.273 -0.209) 0.353 91.690 ( -0.246 -0.575 -0.498) 0.800 93.136 ( -2.154 -5.942 -12.557) 14.057 ======================= Grid point 591 (74/84) ======================= q-point: ( 0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 0.734 0.734 6.095) 6.183 2.447 ( 1.542 1.542 3.997) 4.553 2.487 ( -2.485 -2.485 3.230) 4.773 5.006 ( 1.889 1.889 8.544) 8.952 5.418 ( 0.779 0.779 -0.481) 1.202 5.445 ( -1.906 -1.906 0.220) 2.704 12.199 ( 0.626 0.626 -2.608) 2.754 12.323 ( -1.146 -1.146 -4.449) 4.735 12.335 ( -2.285 -2.285 -5.008) 5.960 41.862 ( 0.731 0.731 2.043) 2.290 41.865 ( 0.451 0.451 1.909) 2.013 42.121 ( 1.173 1.173 -3.580) 3.946 47.998 ( -2.133 -2.133 0.487) 3.056 48.557 ( -0.263 -0.263 -11.976) 11.982 90.663 ( 0.506 0.506 6.033) 6.075 91.679 ( -0.062 -0.062 -0.232) 0.248 91.681 ( -0.323 -0.323 -0.297) 0.544 93.053 ( -2.255 -2.255 -14.640) 14.984 ======================= Grid point 732 (75/84) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 5.706 5.706 5.706) 9.883 2.225 ( 5.706 5.706 5.706) 9.883 2.747 ( -2.909 -2.909 -2.909) 5.039 5.129 ( 1.265 1.265 1.265) 2.190 5.129 ( 1.265 1.265 1.265) 2.190 5.636 ( -2.185 -2.185 -2.185) 3.784 12.087 ( 0.174 0.174 0.174) 0.302 12.537 ( -4.679 -4.679 -4.679) 8.104 12.537 ( -4.679 -4.679 -4.679) 8.104 41.779 ( 3.065 3.065 3.065) 5.309 41.779 ( 3.065 3.065 3.065) 5.309 41.933 ( 2.236 2.236 2.236) 3.872 48.442 ( -5.273 -5.273 -5.273) 9.133 48.442 ( -5.273 -5.273 -5.273) 9.133 90.645 ( 0.558 0.558 0.558) 0.966 91.686 ( -0.137 -0.137 -0.137) 0.238 91.686 ( -0.137 -0.137 -0.137) 0.238 93.308 ( -7.952 -7.952 -7.952) 13.774 ======================= Grid point 733 (76/84) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 4.557 4.763 4.763) 8.133 2.336 ( 5.649 4.298 4.298) 8.298 2.679 ( -4.038 -2.482 -2.482) 5.351 5.022 ( -4.746 6.350 6.350) 10.158 5.281 ( 6.785 -1.085 -1.085) 6.956 5.594 ( -2.095 -2.060 -2.060) 3.589 12.111 ( 2.070 -0.814 -0.814) 2.369 12.425 ( -4.720 -3.533 -3.533) 6.874 12.471 ( -3.799 -6.077 -6.077) 9.397 41.824 ( 1.855 3.144 3.144) 4.818 41.826 ( 1.423 2.706 2.706) 4.083 41.984 ( 2.653 0.600 0.600) 2.785 48.261 ( -7.628 -2.662 -2.662) 8.506 48.441 ( -0.021 -7.487 -7.487) 10.589 90.664 ( 1.206 2.174 2.174) 3.302 91.685 ( -0.073 -0.169 -0.169) 0.250 91.687 ( 0.169 -0.438 -0.438) 0.642 93.161 ( -6.666 -9.756 -9.756) 15.323 ======================= Grid point 734 (77/84) ======================= q-point: ( 0.46 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 1.766 4.105 4.105) 6.068 2.435 ( 3.961 2.773 2.773) 5.574 2.600 ( -3.440 -1.470 -1.470) 4.020 4.955 ( -1.828 7.285 7.285) 10.464 5.381 ( 3.092 1.479 1.479) 3.733 5.558 ( -1.372 -3.859 -3.859) 5.627 12.153 ( 1.681 -1.486 -1.486) 2.690 12.361 ( -1.707 -3.438 -3.438) 5.153 12.406 ( -2.290 -6.209 -6.209) 9.074 41.842 ( 0.354 2.495 2.495) 3.546 41.849 ( 0.668 3.061 3.061) 4.380 42.023 ( 1.122 -0.214 -0.214) 1.162 48.158 ( -2.790 -2.649 -2.649) 4.671 48.441 ( -0.008 -7.257 -7.257) 10.263 90.684 ( 0.628 3.305 3.305) 4.715 91.684 ( -0.026 -0.177 -0.177) 0.252 91.690 ( 0.111 -0.603 -0.603) 0.860 93.067 ( -2.635 -11.004 -11.004) 15.783 ======================= Grid point 746 (78/84) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 3.406 3.406 4.895) 6.868 2.417 ( 3.989 3.989 4.350) 7.124 2.627 ( -2.823 -2.823 -0.767) 4.065 5.095 ( 0.809 0.809 8.566) 8.642 5.303 ( 3.808 3.808 -2.788) 6.064 5.552 ( -2.446 -2.446 -0.316) 3.474 12.113 ( 0.961 0.961 -1.545) 2.057 12.347 ( -3.934 -3.934 -3.664) 6.662 12.370 ( -4.371 -4.371 -5.726) 8.426 41.866 ( 1.552 1.552 2.833) 3.584 41.870 ( 1.438 1.438 2.169) 2.973 42.006 ( 1.541 1.541 -1.366) 2.573 48.167 ( -5.871 -5.871 0.466) 8.316 48.362 ( -1.467 -1.467 -10.911) 11.107 90.715 ( 2.785 2.785 5.063) 6.415 91.680 ( -0.177 -0.177 -0.159) 0.296 91.684 ( -0.103 -0.103 -0.481) 0.503 92.981 ( -8.236 -8.236 -12.792) 17.300 ======================= Grid point 747 (79/84) ======================= q-point: ( 0.46 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 1.247 2.457 5.019) 5.725 2.487 ( 2.932 2.383 3.414) 5.092 2.572 ( -2.530 -1.341 1.170) 3.093 5.088 ( -0.567 5.927 7.733) 9.759 5.395 ( 4.514 0.255 -0.330) 4.533 5.496 ( -3.196 -2.612 -0.685) 4.184 12.139 ( 1.228 0.024 -2.040) 2.382 12.292 ( -1.537 -3.559 -3.945) 5.531 12.302 ( -2.334 -4.323 -5.239) 7.182 41.880 ( 0.213 1.561 2.225) 2.726 41.892 ( 0.628 1.139 2.188) 2.545 42.032 ( 0.789 1.019 -2.384) 2.710 48.080 ( -2.494 -4.718 0.123) 5.338 48.349 ( -0.185 -2.431 -10.721) 10.995 90.759 ( 1.329 4.010 7.200) 8.348 91.679 ( 0.048 -0.321 -0.194) 0.378 91.681 ( -0.126 -0.324 -0.404) 0.533 92.864 ( -3.304 -9.299 -15.067) 18.012 ======================= Grid point 760 (80/84) ======================= q-point: ( 0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.881 0.881 5.340) 5.484 2.524 ( 1.426 1.426 3.766) 4.272 2.549 ( -1.102 -1.102 3.002) 3.382 5.170 ( 2.229 2.229 8.023) 8.620 5.408 ( 1.437 1.437 -0.463) 2.084 5.449 ( -2.363 -2.363 0.115) 3.344 12.150 ( 0.795 0.795 -2.350) 2.605 12.237 ( -1.680 -1.680 -4.250) 4.869 12.239 ( -1.945 -1.945 -4.670) 5.420 41.901 ( 0.353 0.353 1.881) 1.946 41.901 ( 0.325 0.325 1.759) 1.818 42.051 ( 0.652 0.652 -3.498) 3.618 48.007 ( -2.164 -2.164 0.458) 3.095 48.325 ( -0.442 -0.442 -11.436) 11.453 90.821 ( 1.928 1.928 10.281) 10.636 91.674 ( -0.076 -0.076 -0.204) 0.231 91.676 ( -0.220 -0.220 -0.252) 0.401 92.731 ( -3.757 -3.757 -18.279) 19.035 ======================= Grid point 915 (81/84) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 3.415 3.415 3.415) 5.916 2.492 ( 3.415 3.415 3.415) 5.916 2.610 ( -0.923 -0.923 -0.923) 1.598 5.254 ( 2.782 2.782 2.782) 4.818 5.254 ( 2.782 2.782 2.782) 4.818 5.533 ( -1.772 -1.772 -1.772) 3.069 12.099 ( 0.096 0.096 0.096) 0.166 12.274 ( -3.902 -3.902 -3.902) 6.759 12.274 ( -3.902 -3.902 -3.902) 6.759 41.906 ( 1.315 1.315 1.315) 2.278 41.906 ( 1.315 1.315 1.315) 2.278 41.991 ( -0.127 -0.127 -0.127) 0.221 48.175 ( -3.763 -3.763 -3.763) 6.518 48.175 ( -3.763 -3.763 -3.763) 6.518 90.826 ( 5.862 5.862 5.862) 10.154 91.677 ( -0.169 -0.169 -0.169) 0.293 91.677 ( -0.169 -0.169 -0.169) 0.293 92.739 ( -11.376 -11.376 -11.376) 19.704 ======================= Grid point 916 (82/84) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 1.199 3.164 3.164) 4.632 2.547 ( 1.921 2.711 2.711) 4.288 2.591 ( -0.997 0.728 0.728) 1.433 5.225 ( -0.795 6.102 6.102) 8.666 5.386 ( 5.774 -0.258 -0.258) 5.786 5.481 ( -3.635 -1.095 -1.095) 3.951 12.112 ( 0.882 -0.679 -0.679) 1.304 12.212 ( -2.193 -3.723 -3.723) 5.704 12.219 ( -1.463 -3.512 -3.512) 5.178 41.914 ( 0.003 1.319 1.319) 1.865 41.927 ( 0.546 1.082 1.082) 1.624 41.996 ( 0.340 -1.061 -1.061) 1.538 48.069 ( -2.860 -1.845 -1.845) 3.872 48.180 ( 0.119 -5.775 -5.775) 8.169 90.918 ( 2.849 8.633 8.633) 12.537 91.674 ( -0.058 -0.240 -0.240) 0.344 91.675 ( -0.037 -0.213 -0.213) 0.303 92.572 ( -4.850 -14.100 -14.100) 20.521 ======================= Grid point 929 (83/84) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 0.995 0.995 3.593) 3.858 2.587 ( 1.289 1.289 2.669) 3.231 2.599 ( 0.064 0.064 2.101) 2.103 5.307 ( 1.946 1.946 5.924) 6.532 5.400 ( 2.018 2.018 -0.331) 2.873 5.448 ( -2.255 -2.255 -0.220) 3.197 12.112 ( 0.537 0.537 -1.433) 1.622 12.160 ( -1.656 -1.656 -3.287) 4.036 12.164 ( -1.729 -1.729 -3.222) 4.045 41.931 ( 0.219 0.219 1.224) 1.263 41.932 ( 0.084 0.084 1.284) 1.289 41.991 ( 0.162 0.162 -2.528) 2.539 48.015 ( -2.190 -2.190 0.325) 3.114 48.130 ( -0.582 -0.582 -8.202) 8.243 91.058 ( 4.606 4.606 13.809) 15.268 91.671 ( -0.088 -0.088 -0.136) 0.184 91.672 ( -0.144 -0.144 -0.172) 0.267 92.359 ( -6.494 -6.494 -19.409) 21.472 ======================= Grid point 1098 (84/84) ======================= q-point: ( 0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 1.116 1.116 1.116) 1.933 2.623 ( 1.116 1.116 1.116) 1.933 2.627 ( 0.744 0.744 0.744) 1.288 5.396 ( 1.535 1.535 1.535) 2.659 5.396 ( 1.535 1.535 1.535) 2.659 5.436 ( -1.143 -1.143 -1.143) 1.980 12.097 ( -0.083 -0.083 -0.083) 0.143 12.116 ( -1.387 -1.387 -1.387) 2.402 12.116 ( -1.387 -1.387 -1.387) 2.402 41.947 ( 0.251 0.251 0.251) 0.435 41.947 ( 0.251 0.251 0.251) 0.435 41.959 ( -0.533 -0.533 -0.533) 0.924 48.019 ( -1.431 -1.431 -1.431) 2.478 48.019 ( -1.431 -1.431 -1.431) 2.478 91.320 ( 10.761 10.761 10.761) 18.639 91.669 ( -0.078 -0.078 -0.078) 0.136 91.669 ( -0.078 -0.078 -0.078) 0.136 92.022 ( -12.720 -12.720 -12.720) 22.031 =================== 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 3/39546 10.0 306.787 306.787 306.787 0.000 0.000 0.000 3/39546 20.0 106.936 106.936 106.936 0.000 0.000 0.000 3/39546 30.0 60.151 60.151 60.151 0.000 0.000 0.000 3/39546 40.0 39.555 39.555 39.555 0.000 0.000 0.000 3/39546 50.0 27.757 27.757 27.757 0.000 0.000 0.000 3/39546 60.0 20.739 20.739 20.739 0.000 0.000 0.000 3/39546 70.0 16.365 16.365 16.365 0.000 0.000 0.000 3/39546 80.0 13.482 13.482 13.482 0.000 0.000 0.000 3/39546 90.0 11.483 11.483 11.483 0.000 0.000 0.000 3/39546 100.0 10.034 10.034 10.034 0.000 0.000 0.000 3/39546 110.0 8.946 8.946 8.946 0.000 0.000 0.000 3/39546 120.0 8.104 8.104 8.104 0.000 0.000 0.000 3/39546 130.0 7.436 7.436 7.436 0.000 0.000 0.000 3/39546 140.0 6.893 6.893 6.893 0.000 0.000 0.000 3/39546 150.0 6.445 6.445 6.445 0.000 0.000 0.000 3/39546 160.0 6.068 6.068 6.068 0.000 0.000 0.000 3/39546 170.0 5.746 5.746 5.746 0.000 0.000 0.000 3/39546 180.0 5.468 5.468 5.468 0.000 0.000 0.000 3/39546 190.0 5.224 5.224 5.224 0.000 0.000 0.000 3/39546 200.0 5.009 5.009 5.009 0.000 0.000 0.000 3/39546 210.0 4.818 4.818 4.818 0.000 0.000 0.000 3/39546 220.0 4.646 4.646 4.646 0.000 0.000 0.000 3/39546 230.0 4.490 4.490 4.490 0.000 0.000 0.000 3/39546 240.0 4.348 4.348 4.348 0.000 0.000 0.000 3/39546 250.0 4.219 4.219 4.219 0.000 0.000 0.000 3/39546 260.0 4.100 4.100 4.100 0.000 0.000 0.000 3/39546 270.0 3.990 3.990 3.990 0.000 0.000 0.000 3/39546 280.0 3.888 3.888 3.888 0.000 0.000 0.000 3/39546 290.0 3.794 3.794 3.794 0.000 0.000 0.000 3/39546 300.0 3.705 3.705 3.705 0.000 0.000 0.000 3/39546 310.0 3.623 3.623 3.623 0.000 0.000 0.000 3/39546 320.0 3.546 3.546 3.546 0.000 0.000 0.000 3/39546 330.0 3.474 3.474 3.474 0.000 0.000 0.000 3/39546 340.0 3.405 3.405 3.405 0.000 0.000 0.000 3/39546 350.0 3.341 3.341 3.341 0.000 0.000 0.000 3/39546 360.0 3.280 3.280 3.280 0.000 0.000 0.000 3/39546 370.0 3.223 3.223 3.223 0.000 0.000 0.000 3/39546 380.0 3.169 3.169 3.169 0.000 0.000 0.000 3/39546 390.0 3.117 3.117 3.117 0.000 0.000 0.000 3/39546 400.0 3.068 3.068 3.068 0.000 0.000 0.000 3/39546 410.0 3.021 3.021 3.021 0.000 0.000 0.000 3/39546 420.0 2.976 2.976 2.976 0.000 0.000 0.000 3/39546 430.0 2.934 2.934 2.934 0.000 0.000 0.000 3/39546 440.0 2.893 2.893 2.893 0.000 0.000 0.000 3/39546 450.0 2.854 2.854 2.854 0.000 0.000 0.000 3/39546 460.0 2.817 2.817 2.817 0.000 0.000 0.000 3/39546 470.0 2.781 2.781 2.781 0.000 0.000 0.000 3/39546 480.0 2.746 2.746 2.746 0.000 0.000 0.000 3/39546 490.0 2.713 2.713 2.713 0.000 0.000 0.000 3/39546 500.0 2.681 2.681 2.681 0.000 0.000 0.000 3/39546 510.0 2.651 2.651 2.651 0.000 0.000 0.000 3/39546 520.0 2.621 2.621 2.621 0.000 0.000 0.000 3/39546 530.0 2.592 2.592 2.592 0.000 0.000 0.000 3/39546 540.0 2.564 2.564 2.564 0.000 0.000 0.000 3/39546 550.0 2.537 2.537 2.537 0.000 0.000 0.000 3/39546 560.0 2.511 2.511 2.511 0.000 0.000 0.000 3/39546 570.0 2.486 2.486 2.486 0.000 0.000 0.000 3/39546 580.0 2.462 2.462 2.462 0.000 0.000 0.000 3/39546 590.0 2.438 2.438 2.438 0.000 0.000 0.000 3/39546 600.0 2.415 2.415 2.415 0.000 0.000 0.000 3/39546 610.0 2.392 2.392 2.392 0.000 0.000 0.000 3/39546 620.0 2.370 2.370 2.370 0.000 0.000 0.000 3/39546 630.0 2.349 2.349 2.349 0.000 0.000 0.000 3/39546 640.0 2.328 2.328 2.328 0.000 0.000 0.000 3/39546 650.0 2.307 2.307 2.307 0.000 0.000 0.000 3/39546 660.0 2.288 2.288 2.288 0.000 0.000 0.000 3/39546 670.0 2.268 2.268 2.268 0.000 0.000 0.000 3/39546 680.0 2.249 2.249 2.249 0.000 0.000 0.000 3/39546 690.0 2.231 2.231 2.231 0.000 0.000 0.000 3/39546 700.0 2.213 2.213 2.213 0.000 0.000 0.000 3/39546 710.0 2.195 2.195 2.195 0.000 0.000 0.000 3/39546 720.0 2.177 2.177 2.177 0.000 0.000 0.000 3/39546 730.0 2.160 2.160 2.160 0.000 0.000 0.000 3/39546 740.0 2.144 2.144 2.144 0.000 0.000 0.000 3/39546 750.0 2.127 2.127 2.127 0.000 0.000 0.000 3/39546 760.0 2.111 2.111 2.111 0.000 0.000 0.000 3/39546 770.0 2.096 2.096 2.096 0.000 0.000 0.000 3/39546 780.0 2.080 2.080 2.080 0.000 0.000 0.000 3/39546 790.0 2.065 2.065 2.065 0.000 0.000 0.000 3/39546 800.0 2.050 2.050 2.050 0.000 0.000 0.000 3/39546 810.0 2.036 2.036 2.036 0.000 0.000 0.000 3/39546 820.0 2.021 2.021 2.021 0.000 0.000 0.000 3/39546 830.0 2.007 2.007 2.007 0.000 0.000 0.000 3/39546 840.0 1.993 1.993 1.993 0.000 0.000 0.000 3/39546 850.0 1.980 1.980 1.980 0.000 0.000 0.000 3/39546 860.0 1.966 1.966 1.966 0.000 0.000 0.000 3/39546 870.0 1.953 1.953 1.953 0.000 0.000 0.000 3/39546 880.0 1.940 1.940 1.940 0.000 0.000 0.000 3/39546 890.0 1.927 1.927 1.927 0.000 0.000 0.000 3/39546 900.0 1.915 1.915 1.915 0.000 0.000 0.000 3/39546 910.0 1.902 1.902 1.902 0.000 0.000 0.000 3/39546 920.0 1.890 1.890 1.890 0.000 0.000 0.000 3/39546 930.0 1.878 1.878 1.878 0.000 0.000 0.000 3/39546 940.0 1.867 1.867 1.867 0.000 0.000 0.000 3/39546 950.0 1.855 1.855 1.855 0.000 0.000 0.000 3/39546 960.0 1.843 1.843 1.843 0.000 0.000 0.000 3/39546 970.0 1.832 1.832 1.832 0.000 0.000 0.000 3/39546 980.0 1.821 1.821 1.821 0.000 0.000 0.000 3/39546 990.0 1.810 1.810 1.810 0.000 0.000 0.000 3/39546 1000.0 1.799 1.799 1.799 0.000 0.000 0.000 3/39546 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:28:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|