----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:42:04]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.218252110000000 3.218252110000000 6.384965610000000 b 3.218252110000000 -3.218252110000000 6.384965610000000 c 3.218252110000000 3.218252110000000 -6.384965610000000 Atomic positions (fractional): *1 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 2 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 *3 Cl 0.41255915009941 0.29375390555783 0.55339185926282 35.453 4 Cl 0.14083270916340 0.58744084990059 0.88119475545842 35.453 5 Cl 0.04375390555783 0.99036204629502 0.38119475545842 35.453 6 Cl 0.60916729083660 0.66255915009941 0.61880524454158 35.453 7 Cl 0.70624609444217 0.25963795370498 0.11880524454158 35.453 8 Cl 0.33744084990059 0.95624609444217 0.94660814073718 35.453 9 Cl 0.00963795370498 0.39083270916340 0.05339185926282 35.453 10 Cl 0.74036204629502 0.85916729083660 0.44660814073718 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.436504220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.436504220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.769931220000000 Atomic positions (fractional): *1 Th 0.00000000000000 0.50000000000000 0.25000000000000 232.038 > 1 2 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 2 3 Th 0.50000000000000 0.00000000000000 0.75000000000000 232.038 > 1 4 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 2 *5 Cl 0.21729330736062 0.33609855190220 0.07646059819721 35.453 > 3 6 Cl 0.16390144809780 0.71729330736062 0.42353940180278 35.453 > 4 7 Cl 0.66390144809780 0.71729330736062 0.32646059819722 35.453 > 5 8 Cl 0.33609855190220 0.28270669263938 0.32646059819722 35.453 > 6 9 Cl 0.83609855190220 0.28270669263938 0.42353940180278 35.453 > 7 10 Cl 0.78270669263938 0.16390144809780 0.17353940180278 35.453 > 8 11 Cl 0.21729330736062 0.83609855190220 0.17353940180278 35.453 > 9 12 Cl 0.78270669263938 0.66390144809780 0.07646059819721 35.453 > 10 13 Cl 0.71729330736062 0.83609855190220 0.57646059819721 35.453 > 3 14 Cl 0.66390144809780 0.21729330736062 0.92353940180279 35.453 > 4 15 Cl 0.16390144809780 0.21729330736062 0.82646059819721 35.453 > 5 16 Cl 0.83609855190220 0.78270669263938 0.82646059819721 35.453 > 6 17 Cl 0.33609855190220 0.78270669263938 0.92353940180279 35.453 > 7 18 Cl 0.28270669263938 0.66390144809780 0.67353940180279 35.453 > 8 19 Cl 0.71729330736062 0.33609855190220 0.67353940180279 35.453 > 9 20 Cl 0.28270669263938 0.16390144809780 0.57646059819721 35.453 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.873008440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.873008440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.769931220000000 Atomic positions (fractional): *1 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 1 2 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 1 3 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 1 4 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 1 5 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 2 6 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 2 7 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 2 8 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 2 9 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 1 10 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 1 11 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 1 12 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 1 13 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 2 14 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 2 15 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 2 16 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 2 *17 Cl 0.10864665368031 0.16804927595110 0.07646059819721 35.453 > 3 18 Cl 0.60864665368031 0.16804927595110 0.07646059819721 35.453 > 3 19 Cl 0.10864665368031 0.66804927595110 0.07646059819721 35.453 > 3 20 Cl 0.60864665368031 0.66804927595110 0.07646059819721 35.453 > 3 21 Cl 0.08195072404890 0.35864665368031 0.42353940180278 35.453 > 4 22 Cl 0.58195072404890 0.35864665368031 0.42353940180278 35.453 > 4 23 Cl 0.08195072404890 0.85864665368031 0.42353940180278 35.453 > 4 24 Cl 0.58195072404890 0.85864665368031 0.42353940180278 35.453 > 4 25 Cl 0.33195072404890 0.35864665368031 0.32646059819722 35.453 > 5 26 Cl 0.83195072404890 0.35864665368031 0.32646059819722 35.453 > 5 27 Cl 0.33195072404890 0.85864665368031 0.32646059819722 35.453 > 5 28 Cl 0.83195072404890 0.85864665368031 0.32646059819722 35.453 > 5 29 Cl 0.16804927595110 0.14135334631969 0.32646059819722 35.453 > 6 30 Cl 0.66804927595110 0.14135334631969 0.32646059819722 35.453 > 6 31 Cl 0.16804927595110 0.64135334631969 0.32646059819722 35.453 > 6 32 Cl 0.66804927595110 0.64135334631969 0.32646059819722 35.453 > 6 33 Cl 0.41804927595110 0.14135334631969 0.42353940180278 35.453 > 7 34 Cl 0.91804927595110 0.14135334631969 0.42353940180278 35.453 > 7 35 Cl 0.41804927595110 0.64135334631969 0.42353940180278 35.453 > 7 36 Cl 0.91804927595110 0.64135334631969 0.42353940180278 35.453 > 7 37 Cl 0.39135334631969 0.08195072404890 0.17353940180278 35.453 > 8 38 Cl 0.89135334631969 0.08195072404890 0.17353940180278 35.453 > 8 39 Cl 0.39135334631969 0.58195072404890 0.17353940180278 35.453 > 8 40 Cl 0.89135334631969 0.58195072404890 0.17353940180278 35.453 > 8 41 Cl 0.10864665368031 0.41804927595110 0.17353940180278 35.453 > 9 42 Cl 0.60864665368031 0.41804927595110 0.17353940180278 35.453 > 9 43 Cl 0.10864665368031 0.91804927595110 0.17353940180278 35.453 > 9 44 Cl 0.60864665368031 0.91804927595110 0.17353940180278 35.453 > 9 45 Cl 0.39135334631969 0.33195072404890 0.07646059819721 35.453 > 10 46 Cl 0.89135334631969 0.33195072404890 0.07646059819721 35.453 > 10 47 Cl 0.39135334631969 0.83195072404890 0.07646059819721 35.453 > 10 48 Cl 0.89135334631969 0.83195072404890 0.07646059819721 35.453 > 10 49 Cl 0.35864665368031 0.41804927595110 0.57646059819721 35.453 > 3 50 Cl 0.85864665368031 0.41804927595110 0.57646059819721 35.453 > 3 51 Cl 0.35864665368031 0.91804927595110 0.57646059819721 35.453 > 3 52 Cl 0.85864665368031 0.91804927595110 0.57646059819721 35.453 > 3 53 Cl 0.33195072404890 0.10864665368031 0.92353940180279 35.453 > 4 54 Cl 0.83195072404890 0.10864665368031 0.92353940180279 35.453 > 4 55 Cl 0.33195072404890 0.60864665368031 0.92353940180279 35.453 > 4 56 Cl 0.83195072404890 0.60864665368031 0.92353940180279 35.453 > 4 57 Cl 0.08195072404890 0.10864665368031 0.82646059819721 35.453 > 5 58 Cl 0.58195072404890 0.10864665368031 0.82646059819721 35.453 > 5 59 Cl 0.08195072404890 0.60864665368031 0.82646059819721 35.453 > 5 60 Cl 0.58195072404890 0.60864665368031 0.82646059819721 35.453 > 5 61 Cl 0.41804927595110 0.39135334631969 0.82646059819721 35.453 > 6 62 Cl 0.91804927595110 0.39135334631969 0.82646059819721 35.453 > 6 63 Cl 0.41804927595110 0.89135334631969 0.82646059819721 35.453 > 6 64 Cl 0.91804927595110 0.89135334631969 0.82646059819721 35.453 > 6 65 Cl 0.16804927595110 0.39135334631969 0.92353940180279 35.453 > 7 66 Cl 0.66804927595110 0.39135334631969 0.92353940180279 35.453 > 7 67 Cl 0.16804927595110 0.89135334631969 0.92353940180279 35.453 > 7 68 Cl 0.66804927595110 0.89135334631969 0.92353940180279 35.453 > 7 69 Cl 0.14135334631969 0.33195072404890 0.67353940180279 35.453 > 8 70 Cl 0.64135334631969 0.33195072404890 0.67353940180279 35.453 > 8 71 Cl 0.14135334631969 0.83195072404890 0.67353940180279 35.453 > 8 72 Cl 0.64135334631969 0.83195072404890 0.67353940180279 35.453 > 8 73 Cl 0.35864665368031 0.16804927595110 0.67353940180279 35.453 > 9 74 Cl 0.85864665368031 0.16804927595110 0.67353940180279 35.453 > 9 75 Cl 0.35864665368031 0.66804927595110 0.67353940180279 35.453 > 9 76 Cl 0.85864665368031 0.66804927595110 0.67353940180279 35.453 > 9 77 Cl 0.14135334631969 0.08195072404890 0.57646059819721 35.453 > 10 78 Cl 0.64135334631969 0.08195072404890 0.57646059819721 35.453 > 10 79 Cl 0.14135334631969 0.58195072404890 0.57646059819721 35.453 > 10 80 Cl 0.64135334631969 0.58195072404890 0.57646059819721 35.453 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7312011 0.0000126 0.0000000 -0.0000126 3.7312011 0.0000000 0.0000000 0.0000000 4.2775937 -------------------------- Born effective charges -------------------------- 1 Th 4.7816511 0.0022092 -0.0000000 -0.0022092 4.7816511 -0.0000000 -0.0000000 -0.0000000 6.0763404 2 Th 4.7816511 0.0022092 -0.0000000 -0.0022092 4.7816511 -0.0000000 -0.0000000 -0.0000000 6.0763404 3 Cl -0.7688252 -0.1790812 0.1607825 -0.1779766 -1.6220004 -0.9399447 0.0847278 -0.9197835 -1.5190851 4 Cl -1.6220004 0.1779766 -0.9399447 0.1790812 -0.7688252 -0.1607825 -0.9197835 -0.0847278 -1.5190851 5 Cl -1.6220004 0.1779766 0.9399447 0.1790812 -0.7688252 0.1607825 0.9197835 0.0847278 -1.5190851 6 Cl -1.6220004 0.1779766 -0.9399447 0.1790812 -0.7688252 -0.1607825 -0.9197835 -0.0847278 -1.5190851 7 Cl -1.6220004 0.1779766 0.9399447 0.1790812 -0.7688252 0.1607825 0.9197835 0.0847278 -1.5190851 8 Cl -0.7688252 -0.1790812 0.1607825 -0.1779766 -1.6220004 -0.9399447 0.0847278 -0.9197835 -1.5190851 9 Cl -0.7688252 -0.1790812 -0.1607825 -0.1779766 -1.6220004 0.9399447 -0.0847278 0.9197835 -1.5190851 10 Cl -0.7688252 -0.1790812 -0.1607825 -0.1779766 -1.6220004 0.9399447 -0.0847278 0.9197835 -1.5190851 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4944/4944 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 488 Number of blocks in projector: 488 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (488, 477), data: False |-- (64, 62), data: True |-- (100, 98), data: True |-- (126, 123), data: True |-- (198, 194), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.313 Solver_block: 160 / 160 - Time: 0.225 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.546 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 4944/4944 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 488 Number of blocks in projector: 488 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (488, 477), data: False |-- (64, 62), data: True |-- (100, 98), data: True |-- (126, 123), data: True |-- (198, 194), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 17:42:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:42:10]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.218252110000000 3.218252110000000 6.384965610000000 b 3.218252110000000 -3.218252110000000 6.384965610000000 c 3.218252110000000 3.218252110000000 -6.384965610000000 Atomic positions (fractional): 1 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 2 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 3 Cl 0.41255915009941 0.29375390555783 0.55339185926282 35.453 4 Cl 0.14083270916340 0.58744084990059 0.88119475545842 35.453 5 Cl 0.04375390555783 0.99036204629502 0.38119475545842 35.453 6 Cl 0.60916729083660 0.66255915009941 0.61880524454158 35.453 7 Cl 0.70624609444217 0.25963795370498 0.11880524454158 35.453 8 Cl 0.33744084990059 0.95624609444217 0.94660814073718 35.453 9 Cl 0.00963795370498 0.39083270916340 0.05339185926282 35.453 10 Cl 0.74036204629502 0.85916729083660 0.44660814073718 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.873008440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.873008440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.769931220000000 Atomic positions (fractional): 1 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 1 2 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 1 3 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 1 4 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 1 5 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 5 6 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 5 7 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 5 8 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 5 9 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 1 10 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 1 11 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 1 12 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 1 13 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 5 14 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 5 15 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 5 16 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 5 17 Cl 0.10864665368031 0.16804927595110 0.07646059819721 35.453 > 17 18 Cl 0.60864665368031 0.16804927595110 0.07646059819721 35.453 > 17 19 Cl 0.10864665368031 0.66804927595110 0.07646059819721 35.453 > 17 20 Cl 0.60864665368031 0.66804927595110 0.07646059819721 35.453 > 17 21 Cl 0.08195072404890 0.35864665368031 0.42353940180278 35.453 > 21 22 Cl 0.58195072404890 0.35864665368031 0.42353940180278 35.453 > 21 23 Cl 0.08195072404890 0.85864665368031 0.42353940180278 35.453 > 21 24 Cl 0.58195072404890 0.85864665368031 0.42353940180278 35.453 > 21 25 Cl 0.33195072404890 0.35864665368031 0.32646059819722 35.453 > 25 26 Cl 0.83195072404890 0.35864665368031 0.32646059819722 35.453 > 25 27 Cl 0.33195072404890 0.85864665368031 0.32646059819722 35.453 > 25 28 Cl 0.83195072404890 0.85864665368031 0.32646059819722 35.453 > 25 29 Cl 0.16804927595110 0.14135334631969 0.32646059819722 35.453 > 29 30 Cl 0.66804927595110 0.14135334631969 0.32646059819722 35.453 > 29 31 Cl 0.16804927595110 0.64135334631969 0.32646059819722 35.453 > 29 32 Cl 0.66804927595110 0.64135334631969 0.32646059819722 35.453 > 29 33 Cl 0.41804927595110 0.14135334631969 0.42353940180278 35.453 > 33 34 Cl 0.91804927595110 0.14135334631969 0.42353940180278 35.453 > 33 35 Cl 0.41804927595110 0.64135334631969 0.42353940180278 35.453 > 33 36 Cl 0.91804927595110 0.64135334631969 0.42353940180278 35.453 > 33 37 Cl 0.39135334631969 0.08195072404890 0.17353940180278 35.453 > 37 38 Cl 0.89135334631969 0.08195072404890 0.17353940180278 35.453 > 37 39 Cl 0.39135334631969 0.58195072404890 0.17353940180278 35.453 > 37 40 Cl 0.89135334631969 0.58195072404890 0.17353940180278 35.453 > 37 41 Cl 0.10864665368031 0.41804927595110 0.17353940180278 35.453 > 41 42 Cl 0.60864665368031 0.41804927595110 0.17353940180278 35.453 > 41 43 Cl 0.10864665368031 0.91804927595110 0.17353940180278 35.453 > 41 44 Cl 0.60864665368031 0.91804927595110 0.17353940180278 35.453 > 41 45 Cl 0.39135334631969 0.33195072404890 0.07646059819721 35.453 > 45 46 Cl 0.89135334631969 0.33195072404890 0.07646059819721 35.453 > 45 47 Cl 0.39135334631969 0.83195072404890 0.07646059819721 35.453 > 45 48 Cl 0.89135334631969 0.83195072404890 0.07646059819721 35.453 > 45 49 Cl 0.35864665368031 0.41804927595110 0.57646059819721 35.453 > 17 50 Cl 0.85864665368031 0.41804927595110 0.57646059819721 35.453 > 17 51 Cl 0.35864665368031 0.91804927595110 0.57646059819721 35.453 > 17 52 Cl 0.85864665368031 0.91804927595110 0.57646059819721 35.453 > 17 53 Cl 0.33195072404890 0.10864665368031 0.92353940180279 35.453 > 21 54 Cl 0.83195072404890 0.10864665368031 0.92353940180279 35.453 > 21 55 Cl 0.33195072404890 0.60864665368031 0.92353940180279 35.453 > 21 56 Cl 0.83195072404890 0.60864665368031 0.92353940180279 35.453 > 21 57 Cl 0.08195072404890 0.10864665368031 0.82646059819721 35.453 > 25 58 Cl 0.58195072404890 0.10864665368031 0.82646059819721 35.453 > 25 59 Cl 0.08195072404890 0.60864665368031 0.82646059819721 35.453 > 25 60 Cl 0.58195072404890 0.60864665368031 0.82646059819721 35.453 > 25 61 Cl 0.41804927595110 0.39135334631969 0.82646059819721 35.453 > 29 62 Cl 0.91804927595110 0.39135334631969 0.82646059819721 35.453 > 29 63 Cl 0.41804927595110 0.89135334631969 0.82646059819721 35.453 > 29 64 Cl 0.91804927595110 0.89135334631969 0.82646059819721 35.453 > 29 65 Cl 0.16804927595110 0.39135334631969 0.92353940180279 35.453 > 33 66 Cl 0.66804927595110 0.39135334631969 0.92353940180279 35.453 > 33 67 Cl 0.16804927595110 0.89135334631969 0.92353940180279 35.453 > 33 68 Cl 0.66804927595110 0.89135334631969 0.92353940180279 35.453 > 33 69 Cl 0.14135334631969 0.33195072404890 0.67353940180279 35.453 > 37 70 Cl 0.64135334631969 0.33195072404890 0.67353940180279 35.453 > 37 71 Cl 0.14135334631969 0.83195072404890 0.67353940180279 35.453 > 37 72 Cl 0.64135334631969 0.83195072404890 0.67353940180279 35.453 > 37 73 Cl 0.35864665368031 0.16804927595110 0.67353940180279 35.453 > 41 74 Cl 0.85864665368031 0.16804927595110 0.67353940180279 35.453 > 41 75 Cl 0.35864665368031 0.66804927595110 0.67353940180279 35.453 > 41 76 Cl 0.85864665368031 0.66804927595110 0.67353940180279 35.453 > 41 77 Cl 0.14135334631969 0.08195072404890 0.57646059819721 35.453 > 45 78 Cl 0.64135334631969 0.08195072404890 0.57646059819721 35.453 > 45 79 Cl 0.14135334631969 0.58195072404890 0.57646059819721 35.453 > 45 80 Cl 0.64135334631969 0.58195072404890 0.57646059819721 35.453 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7312011 0.0000126 0.0000000 -0.0000126 3.7312011 0.0000000 0.0000000 0.0000000 4.2775937 -------------------------- Born effective charges -------------------------- 1 Th 4.7816511 0.0022092 -0.0000000 -0.0022092 4.7816511 -0.0000000 -0.0000000 -0.0000000 6.0763404 2 Th 4.7816511 0.0022092 -0.0000000 -0.0022092 4.7816511 -0.0000000 -0.0000000 -0.0000000 6.0763404 3 Cl -0.7688252 -0.1790812 0.1607825 -0.1779766 -1.6220004 -0.9399447 0.0847278 -0.9197835 -1.5190851 4 Cl -1.6220004 0.1779766 -0.9399447 0.1790812 -0.7688252 -0.1607825 -0.9197835 -0.0847278 -1.5190851 5 Cl -1.6220004 0.1779766 0.9399447 0.1790812 -0.7688252 0.1607825 0.9197835 0.0847278 -1.5190851 6 Cl -1.6220004 0.1779766 -0.9399447 0.1790812 -0.7688252 -0.1607825 -0.9197835 -0.0847278 -1.5190851 7 Cl -1.6220004 0.1779766 0.9399447 0.1790812 -0.7688252 0.1607825 0.9197835 0.0847278 -1.5190851 8 Cl -0.7688252 -0.1790812 0.1607825 -0.1779766 -1.6220004 -0.9399447 0.0847278 -0.9197835 -1.5190851 9 Cl -0.7688252 -0.1790812 -0.1607825 -0.1779766 -1.6220004 0.9399447 -0.0847278 0.9197835 -1.5190851 10 Cl -0.7688252 -0.1790812 -0.1607825 -0.1779766 -1.6220004 0.9399447 -0.0847278 0.9197835 -1.5190851 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (xy) -0.00000003 (xy) 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 17:42:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:42:15]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.218252110000000 3.218252110000000 6.384965610000000 b 3.218252110000000 -3.218252110000000 6.384965610000000 c 3.218252110000000 3.218252110000000 -6.384965610000000 Atomic positions (fractional): 1 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 2 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 3 Cl 0.41255915009941 0.29375390555783 0.55339185926282 35.453 4 Cl 0.14083270916340 0.58744084990059 0.88119475545842 35.453 5 Cl 0.04375390555783 0.99036204629502 0.38119475545842 35.453 6 Cl 0.60916729083660 0.66255915009941 0.61880524454158 35.453 7 Cl 0.70624609444217 0.25963795370498 0.11880524454158 35.453 8 Cl 0.33744084990059 0.95624609444217 0.94660814073718 35.453 9 Cl 0.00963795370498 0.39083270916340 0.05339185926282 35.453 10 Cl 0.74036204629502 0.85916729083660 0.44660814073718 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.873008440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.873008440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.769931220000000 Atomic positions (fractional): 1 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 1 2 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 1 3 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 1 4 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 1 5 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 5 6 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 5 7 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 5 8 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 5 9 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 1 10 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 1 11 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 1 12 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 1 13 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 5 14 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 5 15 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 5 16 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 5 17 Cl 0.10864665368031 0.16804927595110 0.07646059819721 35.453 > 17 18 Cl 0.60864665368031 0.16804927595110 0.07646059819721 35.453 > 17 19 Cl 0.10864665368031 0.66804927595110 0.07646059819721 35.453 > 17 20 Cl 0.60864665368031 0.66804927595110 0.07646059819721 35.453 > 17 21 Cl 0.08195072404890 0.35864665368031 0.42353940180278 35.453 > 21 22 Cl 0.58195072404890 0.35864665368031 0.42353940180278 35.453 > 21 23 Cl 0.08195072404890 0.85864665368031 0.42353940180278 35.453 > 21 24 Cl 0.58195072404890 0.85864665368031 0.42353940180278 35.453 > 21 25 Cl 0.33195072404890 0.35864665368031 0.32646059819722 35.453 > 25 26 Cl 0.83195072404890 0.35864665368031 0.32646059819722 35.453 > 25 27 Cl 0.33195072404890 0.85864665368031 0.32646059819722 35.453 > 25 28 Cl 0.83195072404890 0.85864665368031 0.32646059819722 35.453 > 25 29 Cl 0.16804927595110 0.14135334631969 0.32646059819722 35.453 > 29 30 Cl 0.66804927595110 0.14135334631969 0.32646059819722 35.453 > 29 31 Cl 0.16804927595110 0.64135334631969 0.32646059819722 35.453 > 29 32 Cl 0.66804927595110 0.64135334631969 0.32646059819722 35.453 > 29 33 Cl 0.41804927595110 0.14135334631969 0.42353940180278 35.453 > 33 34 Cl 0.91804927595110 0.14135334631969 0.42353940180278 35.453 > 33 35 Cl 0.41804927595110 0.64135334631969 0.42353940180278 35.453 > 33 36 Cl 0.91804927595110 0.64135334631969 0.42353940180278 35.453 > 33 37 Cl 0.39135334631969 0.08195072404890 0.17353940180278 35.453 > 37 38 Cl 0.89135334631969 0.08195072404890 0.17353940180278 35.453 > 37 39 Cl 0.39135334631969 0.58195072404890 0.17353940180278 35.453 > 37 40 Cl 0.89135334631969 0.58195072404890 0.17353940180278 35.453 > 37 41 Cl 0.10864665368031 0.41804927595110 0.17353940180278 35.453 > 41 42 Cl 0.60864665368031 0.41804927595110 0.17353940180278 35.453 > 41 43 Cl 0.10864665368031 0.91804927595110 0.17353940180278 35.453 > 41 44 Cl 0.60864665368031 0.91804927595110 0.17353940180278 35.453 > 41 45 Cl 0.39135334631969 0.33195072404890 0.07646059819721 35.453 > 45 46 Cl 0.89135334631969 0.33195072404890 0.07646059819721 35.453 > 45 47 Cl 0.39135334631969 0.83195072404890 0.07646059819721 35.453 > 45 48 Cl 0.89135334631969 0.83195072404890 0.07646059819721 35.453 > 45 49 Cl 0.35864665368031 0.41804927595110 0.57646059819721 35.453 > 17 50 Cl 0.85864665368031 0.41804927595110 0.57646059819721 35.453 > 17 51 Cl 0.35864665368031 0.91804927595110 0.57646059819721 35.453 > 17 52 Cl 0.85864665368031 0.91804927595110 0.57646059819721 35.453 > 17 53 Cl 0.33195072404890 0.10864665368031 0.92353940180279 35.453 > 21 54 Cl 0.83195072404890 0.10864665368031 0.92353940180279 35.453 > 21 55 Cl 0.33195072404890 0.60864665368031 0.92353940180279 35.453 > 21 56 Cl 0.83195072404890 0.60864665368031 0.92353940180279 35.453 > 21 57 Cl 0.08195072404890 0.10864665368031 0.82646059819721 35.453 > 25 58 Cl 0.58195072404890 0.10864665368031 0.82646059819721 35.453 > 25 59 Cl 0.08195072404890 0.60864665368031 0.82646059819721 35.453 > 25 60 Cl 0.58195072404890 0.60864665368031 0.82646059819721 35.453 > 25 61 Cl 0.41804927595110 0.39135334631969 0.82646059819721 35.453 > 29 62 Cl 0.91804927595110 0.39135334631969 0.82646059819721 35.453 > 29 63 Cl 0.41804927595110 0.89135334631969 0.82646059819721 35.453 > 29 64 Cl 0.91804927595110 0.89135334631969 0.82646059819721 35.453 > 29 65 Cl 0.16804927595110 0.39135334631969 0.92353940180279 35.453 > 33 66 Cl 0.66804927595110 0.39135334631969 0.92353940180279 35.453 > 33 67 Cl 0.16804927595110 0.89135334631969 0.92353940180279 35.453 > 33 68 Cl 0.66804927595110 0.89135334631969 0.92353940180279 35.453 > 33 69 Cl 0.14135334631969 0.33195072404890 0.67353940180279 35.453 > 37 70 Cl 0.64135334631969 0.33195072404890 0.67353940180279 35.453 > 37 71 Cl 0.14135334631969 0.83195072404890 0.67353940180279 35.453 > 37 72 Cl 0.64135334631969 0.83195072404890 0.67353940180279 35.453 > 37 73 Cl 0.35864665368031 0.16804927595110 0.67353940180279 35.453 > 41 74 Cl 0.85864665368031 0.16804927595110 0.67353940180279 35.453 > 41 75 Cl 0.35864665368031 0.66804927595110 0.67353940180279 35.453 > 41 76 Cl 0.85864665368031 0.66804927595110 0.67353940180279 35.453 > 41 77 Cl 0.14135334631969 0.08195072404890 0.57646059819721 35.453 > 45 78 Cl 0.64135334631969 0.08195072404890 0.57646059819721 35.453 > 45 79 Cl 0.14135334631969 0.58195072404890 0.57646059819721 35.453 > 45 80 Cl 0.64135334631969 0.58195072404890 0.57646059819721 35.453 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7312011 0.0000126 0.0000000 -0.0000126 3.7312011 0.0000000 0.0000000 0.0000000 4.2775937 -------------------------- Born effective charges -------------------------- 1 Th 4.7816511 0.0022092 -0.0000000 -0.0022092 4.7816511 -0.0000000 -0.0000000 -0.0000000 6.0763404 2 Th 4.7816511 0.0022092 -0.0000000 -0.0022092 4.7816511 -0.0000000 -0.0000000 -0.0000000 6.0763404 3 Cl -0.7688252 -0.1790812 0.1607825 -0.1779766 -1.6220004 -0.9399447 0.0847278 -0.9197835 -1.5190851 4 Cl -1.6220004 0.1779766 -0.9399447 0.1790812 -0.7688252 -0.1607825 -0.9197835 -0.0847278 -1.5190851 5 Cl -1.6220004 0.1779766 0.9399447 0.1790812 -0.7688252 0.1607825 0.9197835 0.0847278 -1.5190851 6 Cl -1.6220004 0.1779766 -0.9399447 0.1790812 -0.7688252 -0.1607825 -0.9197835 -0.0847278 -1.5190851 7 Cl -1.6220004 0.1779766 0.9399447 0.1790812 -0.7688252 0.1607825 0.9197835 0.0847278 -1.5190851 8 Cl -0.7688252 -0.1790812 0.1607825 -0.1779766 -1.6220004 -0.9399447 0.0847278 -0.9197835 -1.5190851 9 Cl -0.7688252 -0.1790812 -0.1607825 -0.1779766 -1.6220004 0.9399447 -0.0847278 0.9197835 -1.5190851 10 Cl -0.7688252 -0.1790812 -0.1607825 -0.1779766 -1.6220004 0.9399447 -0.0847278 0.9197835 -1.5190851 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... Generalized regular grid: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 0 ] 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: 0.65, Number of G-points: 297, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/86) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.444 ( -0.000 0.000 -0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 -0.000 0.000) 0.000 2.691 ( -0.000 0.000 0.000) 0.000 3.222 ( -0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 -0.000 0.000) 0.000 4.412 ( 0.000 0.000 -0.000) 0.000 4.860 ( 0.000 -0.000 0.000) 0.000 5.373 ( -0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 -0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 6.019 ( 0.000 0.000 -0.000) 0.000 6.019 ( 0.000 0.000 0.000) 0.000 6.272 ( -0.000 0.000 0.000) 0.000 6.289 ( 0.000 -0.000 0.000) 0.000 6.289 ( 0.000 -0.000 0.000) 0.000 6.882 ( 0.000 -0.000 -0.000) 0.000 7.015 ( 0.000 0.000 -0.000) 0.000 7.277 ( 0.000 0.000 -0.000) 0.000 7.277 ( -0.000 0.000 0.000) 0.000 7.411 ( 0.000 -0.000 -0.000) 0.000 8.825 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/86) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 6.431 -4.220 11.119) 13.521 0.749 ( 9.317 2.819 9.833) 13.837 1.248 ( 16.709 0.295 22.452) 27.989 2.174 ( -3.898 1.142 -11.058) 11.780 2.297 ( 0.375 -1.629 -8.331) 8.498 2.523 ( -2.378 -0.385 9.228) 9.537 2.844 ( 0.723 -1.566 3.428) 3.837 2.911 ( 0.046 2.624 -5.509) 6.102 3.069 ( -2.754 -1.441 -5.284) 6.130 3.186 ( 3.006 -0.202 0.398) 3.039 3.340 ( -1.311 0.089 0.760) 1.518 3.598 ( -2.447 -0.148 8.640) 8.981 3.736 ( 0.464 0.842 -0.926) 1.335 4.279 ( -5.406 -0.145 -2.820) 6.099 5.024 ( 4.005 -0.971 6.846) 7.990 5.471 ( 0.366 1.200 -2.407) 2.715 5.584 ( 1.921 -0.496 -4.481) 4.901 5.716 ( -1.593 -2.091 -0.285) 2.644 5.858 ( -0.192 4.283 -2.927) 5.191 6.074 ( 0.968 -5.564 2.403) 6.138 6.172 ( -0.570 2.921 5.092) 5.898 6.269 ( -0.460 1.047 4.699) 4.836 6.366 ( 0.701 -2.923 7.831) 8.388 6.804 ( -1.305 0.967 -5.350) 5.591 7.089 ( 1.216 -1.200 0.866) 1.915 7.220 ( -2.269 0.008 -0.755) 2.391 7.287 ( 0.420 0.518 0.107) 0.675 7.442 ( 1.646 0.061 1.642) 2.326 7.987 ( -5.817 1.984 1.965) 6.452 8.782 ( -1.026 -0.127 -1.568) 1.878 ======================= Grid point 2 (3/86) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 -0.000 0.000) 0.000 1.775 ( 0.000 -0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 -0.000 -0.000) 0.000 2.616 ( 0.000 -0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 -0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.701 ( -0.000 0.000 -0.000) 0.000 3.704 ( 0.000 -0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 -0.000 0.000) 0.000 5.533 ( 0.000 -0.000 0.000) 0.000 5.768 ( 0.000 0.000 -0.000) 0.000 5.777 ( 0.000 -0.000 0.000) 0.000 6.137 ( 0.000 -0.000 0.000) 0.000 6.168 ( -0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.515 ( 0.000 0.000 0.000) 0.000 6.641 ( 0.000 -0.000 0.000) 0.000 7.050 ( 0.000 -0.000 0.000) 0.000 7.188 ( 0.000 0.000 0.000) 0.000 7.299 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 7.816 ( 0.000 -0.000 0.000) 0.000 8.733 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/86) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 11.143 10.129 0.000) 15.058 0.494 ( 9.442 15.048 0.000) 17.765 0.636 ( 17.849 13.573 0.000) 22.423 2.392 ( -3.597 -1.957 -0.000) 4.095 2.394 ( -1.664 -3.400 -0.000) 3.785 2.450 ( -0.442 0.898 -0.000) 1.001 2.720 ( 0.290 0.926 0.000) 0.971 3.049 ( 2.758 3.009 0.000) 4.082 3.133 ( -3.393 -3.968 -0.000) 5.221 3.184 ( -2.050 -1.063 -0.000) 2.309 3.356 ( -1.594 -2.445 -0.000) 2.919 3.403 ( 3.687 3.815 0.000) 5.305 3.746 ( 1.561 0.819 0.000) 1.762 4.356 ( -2.823 -2.809 -0.000) 3.982 4.909 ( 2.129 2.889 0.000) 3.589 5.427 ( 2.453 2.179 0.000) 3.281 5.653 ( 1.609 4.245 0.000) 4.539 5.780 ( -3.110 -3.397 -0.000) 4.606 5.886 ( 0.858 -3.159 0.000) 3.273 6.012 ( -1.891 1.246 -0.000) 2.265 6.104 ( 4.008 1.193 0.000) 4.181 6.250 ( -0.647 -0.633 -0.000) 0.905 6.291 ( -2.115 2.542 -0.000) 3.307 6.876 ( 0.273 -1.022 0.000) 1.058 7.042 ( 0.545 2.315 0.000) 2.379 7.252 ( -0.429 -2.159 0.000) 2.201 7.283 ( -0.611 1.116 -0.000) 1.273 7.410 ( -0.087 -0.165 -0.000) 0.186 7.957 ( -0.812 -4.307 0.000) 4.383 8.813 ( -0.677 -0.615 -0.000) 0.914 ======================= Grid point 6 (5/86) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 10.283 15.154 1.642) 18.387 0.974 ( 6.767 3.735 1.797) 7.936 1.524 ( 9.653 0.389 14.623) 17.526 2.144 ( -3.784 2.105 -2.950) 5.239 2.222 ( -2.661 -2.325 -0.938) 3.656 2.488 ( -0.989 1.439 5.623) 5.888 2.795 ( -0.449 -3.730 -5.285) 6.484 2.896 ( -1.839 -2.990 -1.992) 4.036 3.022 ( -0.198 1.703 -5.375) 5.641 3.268 ( -1.502 -0.833 5.297) 5.569 3.320 ( 4.956 1.778 1.944) 5.613 3.622 ( 2.550 1.305 2.879) 4.061 3.778 ( 0.201 2.738 -1.388) 3.077 4.133 ( -6.283 -2.862 -3.113) 7.573 5.087 ( 2.999 0.233 6.130) 6.828 5.497 ( -1.047 1.497 -2.535) 3.125 5.626 ( 0.529 1.078 -5.435) 5.566 5.663 ( -0.604 -1.169 1.370) 1.899 5.901 ( -1.073 1.876 -1.717) 2.761 6.019 ( 2.873 -3.498 2.039) 4.964 6.175 ( -1.882 1.084 1.548) 2.667 6.316 ( 1.803 0.760 6.308) 6.604 6.355 ( 1.837 0.629 6.008) 6.314 6.799 ( -1.441 0.438 -5.261) 5.473 7.089 ( 0.145 0.364 -1.876) 1.917 7.213 ( -0.028 1.189 -1.378) 1.820 7.267 ( -0.268 -2.584 0.834) 2.729 7.479 ( 3.056 -1.394 1.736) 3.781 7.917 ( -2.267 -0.136 -1.639) 2.801 8.728 ( -2.561 -1.923 -0.105) 3.204 ======================= Grid point 7 (6/86) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -1.075 13.805 -7.489) 15.742 1.015 ( -1.027 1.968 -8.518) 8.802 1.811 ( -0.151 0.399 -5.575) 5.591 1.936 ( -5.412 -3.388 2.605) 6.896 2.193 ( -4.493 1.704 8.567) 9.823 2.603 ( 2.282 -2.656 0.351) 3.520 2.715 ( 3.481 0.859 -0.096) 3.587 2.852 ( -0.703 0.986 3.241) 3.460 3.030 ( 3.006 -0.169 -3.697) 4.768 3.259 ( -1.712 -2.284 1.873) 3.414 3.394 ( -3.464 2.703 -3.144) 5.403 3.705 ( -1.240 1.515 -3.560) 4.063 3.715 ( 0.308 0.778 1.034) 1.330 4.068 ( 5.264 -2.274 4.148) 7.077 5.267 ( -1.721 0.570 -0.568) 1.900 5.345 ( -1.399 -0.076 0.759) 1.593 5.555 ( 0.333 1.498 0.285) 1.561 5.710 ( -0.788 -2.672 4.296) 5.120 5.807 ( -1.363 2.586 -1.558) 3.312 6.137 ( -0.495 -0.827 -0.020) 0.964 6.212 ( 6.217 -2.068 -6.528) 9.249 6.412 ( -2.487 2.773 -1.793) 4.134 6.498 ( 0.010 -1.642 1.738) 2.391 6.664 ( 0.451 1.337 0.918) 1.684 7.098 ( 2.758 1.229 0.251) 3.030 7.202 ( 0.682 0.762 -1.701) 1.985 7.253 ( -0.661 -3.445 0.007) 3.508 7.523 ( -1.819 -1.273 -2.731) 3.520 7.880 ( 4.613 1.062 -2.564) 5.383 8.703 ( -0.223 -2.773 3.267) 4.291 ======================= Grid point 8 (7/86) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -12.955 1.768 -11.476) 17.397 0.639 ( -5.142 14.532 -10.556) 18.682 1.016 ( -8.725 8.737 -30.457) 32.865 2.239 ( 2.732 0.216 12.343) 12.643 2.267 ( -1.698 -1.563 12.300) 12.514 2.549 ( 1.132 -1.647 -10.761) 10.945 2.813 ( -0.273 -0.530 -4.948) 4.983 2.909 ( -0.753 2.238 2.232) 3.249 3.126 ( 1.042 0.493 4.141) 4.299 3.142 ( -1.881 -0.788 5.358) 5.733 3.351 ( 1.156 -0.817 1.035) 1.753 3.671 ( 5.850 -6.711 -13.046) 15.794 3.723 ( -0.611 1.864 2.169) 2.924 4.334 ( 3.012 -3.160 2.185) 4.882 4.984 ( -2.239 1.691 -7.756) 8.248 5.471 ( 0.250 1.287 1.724) 2.166 5.572 ( -3.171 2.044 5.310) 6.513 5.750 ( -0.108 -4.558 3.143) 5.537 5.823 ( 3.727 3.170 2.191) 5.361 6.064 ( -2.600 -2.828 -2.654) 4.669 6.186 ( -1.134 4.635 -5.614) 7.368 6.289 ( 2.383 -0.961 -4.944) 5.572 6.363 ( -1.954 -1.811 -6.278) 6.819 6.822 ( 0.628 0.166 5.525) 5.563 7.070 ( -1.521 0.369 -2.488) 2.939 7.250 ( 0.464 -2.120 0.395) 2.206 7.280 ( 1.944 0.094 -1.322) 2.353 7.424 ( -0.349 0.401 -1.410) 1.507 8.059 ( 7.555 -5.596 -6.915) 11.671 8.783 ( 0.539 -0.689 3.033) 3.156 ======================= Grid point 9 (8/86) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 10.320 7.355 0.000) 12.673 0.928 ( 9.354 10.176 0.000) 13.822 1.180 ( 12.828 10.430 0.000) 16.533 2.246 ( -3.906 -6.347 -0.000) 7.453 2.323 ( -3.441 2.764 -0.000) 4.413 2.460 ( 0.751 -0.046 0.000) 0.753 2.736 ( 0.890 0.228 0.000) 0.918 2.969 ( -5.162 -3.473 -0.000) 6.221 3.127 ( -1.984 -0.282 -0.000) 2.004 3.181 ( 0.893 2.608 0.000) 2.757 3.285 ( 1.957 -0.696 0.000) 2.077 3.563 ( 3.920 4.524 0.000) 5.986 3.799 ( 2.512 -0.048 0.000) 2.513 4.202 ( -5.067 -4.877 -0.000) 7.032 5.043 ( 2.066 6.100 0.000) 6.441 5.498 ( 1.749 -0.613 0.000) 1.853 5.672 ( -2.804 -1.311 -0.000) 3.096 5.760 ( -0.386 2.370 -0.000) 2.401 5.839 ( 3.089 -3.140 0.000) 4.405 5.998 ( -2.635 1.904 -0.000) 3.251 6.168 ( 3.535 -1.184 0.000) 3.728 6.284 ( 2.669 2.217 0.000) 3.470 6.312 ( -3.524 5.103 -0.000) 6.201 6.834 ( -0.441 -3.800 0.000) 3.826 7.127 ( 1.447 4.097 0.000) 4.345 7.180 ( -0.802 -3.718 -0.000) 3.804 7.296 ( -1.135 1.985 -0.000) 2.287 7.387 ( -0.459 -2.362 0.000) 2.406 7.867 ( 1.172 -2.886 0.000) 3.115 8.761 ( -2.476 -2.229 -0.000) 3.332 ======================= Grid point 10 (9/86) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 4.257 2.379 -4.106) 6.375 1.251 ( 6.979 9.379 -0.879) 11.724 1.652 ( 3.577 1.199 7.884) 8.740 1.995 ( -7.720 -4.200 1.516) 8.918 2.189 ( -4.665 4.940 6.115) 9.141 2.576 ( 4.307 3.961 2.708) 6.448 2.676 ( -3.298 -3.523 -5.573) 7.372 2.843 ( 1.362 -1.704 0.062) 2.182 3.068 ( 1.225 -0.024 -5.123) 5.268 3.186 ( -0.009 -2.489 2.452) 3.494 3.504 ( 4.483 4.955 0.375) 6.692 3.700 ( 1.315 2.123 1.333) 2.831 3.832 ( -0.392 1.913 -1.611) 2.532 3.941 ( -4.755 -4.876 -0.834) 6.862 5.148 ( 0.623 2.673 5.590) 6.227 5.492 ( -1.801 0.927 -4.213) 4.675 5.565 ( -1.720 -2.841 3.233) 4.635 5.695 ( 1.475 0.688 -7.270) 7.450 5.901 ( -1.021 0.196 -0.955) 1.411 6.044 ( 5.309 -2.728 2.535) 6.485 6.155 ( -3.195 2.037 1.192) 3.972 6.362 ( 3.202 -0.893 1.117) 3.506 6.460 ( 2.447 4.955 5.455) 7.765 6.740 ( -2.331 -2.780 -3.167) 4.815 7.100 ( -0.204 0.028 -2.233) 2.243 7.189 ( -0.946 -3.357 1.221) 3.695 7.249 ( 0.711 1.451 -1.580) 2.259 7.478 ( 2.159 -4.219 0.829) 4.811 7.973 ( 3.552 5.660 -2.953) 7.306 8.595 ( -4.230 -5.136 1.740) 6.878 ======================= Grid point 11 (10/86) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -6.500 3.752 -9.185) 11.862 1.135 ( -5.973 5.748 -8.229) 11.681 1.698 ( -3.093 1.033 -11.268) 11.730 1.980 ( 3.263 2.431 10.630) 11.382 2.127 ( -5.833 3.789 7.865) 10.500 2.601 ( 3.173 -3.026 5.783) 7.257 2.749 ( 0.698 -1.510 -10.490) 10.621 2.866 ( 0.109 -0.038 4.993) 4.994 3.039 ( 0.826 -2.713 -1.903) 3.415 3.248 ( 1.682 1.837 -0.640) 2.572 3.373 ( -4.482 3.447 -3.189) 6.492 3.694 ( -0.271 -1.330 -2.879) 3.183 3.741 ( -1.490 2.691 2.473) 3.947 4.104 ( 4.861 -5.030 3.962) 8.039 5.245 ( -2.258 1.287 -7.833) 8.253 5.360 ( 1.399 2.358 7.130) 7.639 5.563 ( -2.628 -0.413 4.528) 5.251 5.662 ( 0.747 -0.305 -0.454) 0.926 5.836 ( -0.433 2.209 -0.295) 2.270 6.079 ( -0.883 -3.043 -1.844) 3.666 6.283 ( 4.927 -2.926 -5.236) 7.763 6.413 ( -1.942 1.184 -1.395) 2.668 6.474 ( -1.048 1.169 -4.550) 4.813 6.684 ( -0.183 -0.030 5.738) 5.741 7.131 ( -1.843 -3.131 -0.649) 3.690 7.162 ( 1.555 0.304 2.328) 2.816 7.275 ( 3.169 -0.073 -3.694) 4.868 7.483 ( -0.079 -0.375 -2.485) 2.514 7.977 ( 3.120 -1.274 -5.355) 6.327 8.652 ( 1.562 -2.121 5.719) 6.297 ======================= Grid point 13 (11/86) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 7.007 4.803 0.000) 8.495 1.220 ( 5.738 3.627 0.000) 6.788 1.515 ( 7.710 4.652 0.000) 9.005 2.008 ( -5.577 -7.956 -0.000) 9.716 2.368 ( -2.986 7.476 -0.000) 8.050 2.477 ( 3.580 -2.994 0.000) 4.667 2.772 ( 1.275 0.845 0.000) 1.529 2.832 ( -5.831 1.094 -0.000) 5.933 3.103 ( -0.365 -0.038 -0.000) 0.367 3.133 ( -1.376 -1.868 -0.000) 2.320 3.468 ( 7.219 5.406 0.000) 9.019 3.710 ( 2.218 4.021 0.000) 4.592 3.826 ( 2.036 -1.930 0.000) 2.805 3.982 ( -6.672 -5.747 -0.000) 8.806 5.203 ( 0.121 7.647 -0.000) 7.648 5.449 ( 0.513 -5.723 0.000) 5.746 5.632 ( -3.001 2.758 -0.000) 4.076 5.708 ( 1.313 -5.142 0.000) 5.307 5.902 ( 1.698 1.740 0.000) 2.432 5.981 ( -2.209 1.093 -0.000) 2.465 6.236 ( 5.543 -1.249 0.000) 5.682 6.339 ( -5.358 6.022 -0.000) 8.061 6.410 ( 3.886 3.723 0.000) 5.382 6.705 ( -1.712 -6.619 -0.000) 6.837 7.102 ( -0.247 -2.323 0.000) 2.336 7.209 ( -3.010 2.891 -0.000) 4.174 7.300 ( 2.759 -6.017 0.000) 6.619 7.312 ( -1.458 2.044 -0.000) 2.510 7.980 ( 7.281 6.102 0.000) 9.499 8.605 ( -6.044 -5.744 -0.000) 8.338 ======================= Grid point 14 (12/86) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -0.458 0.257 -4.505) 4.536 1.356 ( -1.096 -2.804 -0.923) 3.149 1.756 ( -7.432 -3.170 7.029) 10.709 1.766 ( 3.368 3.249 4.468) 6.470 2.240 ( -4.473 9.134 4.470) 11.110 2.557 ( -4.080 -1.291 1.258) 4.461 2.761 ( 6.694 2.772 -0.562) 7.267 2.853 ( 3.022 -2.274 -4.626) 5.975 3.039 ( -1.008 -1.511 -4.353) 4.717 3.198 ( 3.208 -1.586 1.167) 3.764 3.611 ( -4.419 1.793 -4.035) 6.247 3.738 ( -1.837 1.017 0.419) 2.141 3.769 ( -0.773 1.029 2.558) 2.864 3.880 ( 3.412 -2.692 0.560) 4.382 5.233 ( 0.293 5.506 5.180) 7.565 5.450 ( -1.778 -1.537 -1.035) 2.568 5.512 ( -0.297 -0.521 -1.900) 1.993 5.723 ( 2.507 -1.587 -7.018) 7.619 5.867 ( -1.884 -0.619 -0.605) 2.073 6.092 ( 4.794 -3.051 1.907) 5.995 6.137 ( -3.443 2.851 1.544) 4.729 6.422 ( 3.884 0.441 -2.340) 4.556 6.582 ( 0.676 3.126 3.631) 4.839 6.615 ( -3.185 -4.109 1.195) 5.335 7.073 ( -0.328 -1.122 -0.873) 1.459 7.141 ( 0.204 -0.339 1.046) 1.118 7.286 ( 1.501 -0.294 -2.116) 2.611 7.437 ( 2.288 -3.384 0.896) 4.182 8.149 ( -2.994 3.115 -7.118) 8.327 8.435 ( 2.481 -2.667 6.036) 7.050 ======================= Grid point 15 (13/86) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -12.136 4.392 -4.689) 13.732 1.055 ( -3.221 -0.735 -6.289) 7.104 1.740 ( 1.732 1.513 -3.338) 4.054 2.068 ( 1.056 2.422 6.913) 7.401 2.154 ( -2.106 5.681 0.669) 6.096 2.607 ( 3.127 -2.710 11.002) 11.754 2.696 ( -0.913 -3.102 -12.677) 13.083 2.848 ( -1.581 0.985 2.311) 2.968 3.013 ( 1.336 -2.370 -3.347) 4.313 3.316 ( 1.676 -0.619 0.445) 1.841 3.371 ( -3.050 4.731 -2.482) 6.152 3.669 ( -0.584 0.534 -1.591) 1.777 3.745 ( -1.732 0.739 1.750) 2.571 4.065 ( 2.385 -5.268 3.268) 6.642 5.251 ( -0.160 1.852 -9.230) 9.415 5.419 ( -1.381 -0.621 2.659) 3.060 5.496 ( -0.384 1.340 7.155) 7.289 5.714 ( 1.554 1.919 -1.115) 2.710 5.840 ( -1.853 -0.744 3.582) 4.101 6.049 ( 1.886 0.835 -1.614) 2.619 6.249 ( 0.551 -4.793 -5.012) 6.957 6.424 ( -0.883 1.385 -3.808) 4.147 6.490 ( 0.809 0.698 -6.256) 6.347 6.658 ( -1.310 -0.407 8.264) 8.377 7.065 ( 0.071 -1.792 -0.065) 1.795 7.187 ( 0.085 0.396 1.265) 1.328 7.302 ( 1.228 -1.234 -2.930) 3.408 7.513 ( 1.392 1.867 -1.410) 2.723 7.910 ( -1.589 -5.338 -1.620) 5.800 8.696 ( 2.986 0.463 3.493) 4.619 ======================= Grid point 16 (14/86) ======================= q-point: ( 0.00 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 15.850 4.367 -5.781) 17.428 0.917 ( 1.468 8.518 -1.923) 8.855 1.512 ( -0.428 9.957 -17.074) 19.770 2.066 ( -0.874 -5.581 6.161) 8.359 2.334 ( 1.667 0.196 3.898) 4.244 2.463 ( 0.592 -4.008 -7.760) 8.754 2.864 ( -2.892 2.358 10.263) 10.921 2.875 ( -1.261 2.470 -2.097) 3.477 3.046 ( 1.360 -3.369 5.613) 6.687 3.267 ( 0.002 1.327 -1.571) 2.056 3.314 ( 0.723 1.762 -5.429) 5.754 3.634 ( 1.763 3.466 -3.150) 5.004 3.728 ( 1.240 -1.398 0.301) 1.893 4.141 ( -2.575 -5.930 3.038) 7.143 5.165 ( 2.882 5.839 -4.159) 7.726 5.463 ( 0.465 -1.659 1.005) 1.994 5.587 ( -0.774 -1.134 6.681) 6.820 5.749 ( 0.178 -1.009 -1.950) 2.203 5.780 ( -0.146 0.406 1.526) 1.586 6.113 ( 0.495 -1.591 -3.376) 3.765 6.153 ( -3.147 2.460 0.894) 4.093 6.310 ( 4.367 2.147 -6.088) 7.794 6.443 ( 1.884 2.061 -5.202) 5.904 6.740 ( -1.546 -3.071 4.145) 5.386 7.122 ( 1.316 -2.078 1.504) 2.883 7.172 ( -0.288 -0.567 -1.390) 1.528 7.290 ( -2.003 2.237 3.684) 4.753 7.469 ( -2.025 2.350 -2.508) 3.989 7.860 ( -0.946 -1.544 -0.026) 1.811 8.732 ( -1.747 -2.657 0.107) 3.181 ======================= Grid point 17 (15/86) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -1.457 -3.129 -0.000) 3.452 1.259 ( 1.457 3.129 0.000) 3.452 1.748 ( -6.427 -6.357 -0.000) 9.040 1.748 ( 6.427 6.357 0.000) 9.040 2.453 ( 3.669 -6.989 0.000) 7.894 2.453 ( -3.669 6.989 -0.000) 7.894 2.792 ( 2.507 -2.278 0.000) 3.387 2.792 ( -2.507 2.278 -0.000) 3.387 3.102 ( -0.164 -0.133 -0.000) 0.211 3.102 ( 0.164 0.133 0.000) 0.211 3.725 ( -7.140 -6.002 -0.000) 9.327 3.725 ( 7.140 6.002 0.000) 9.327 3.801 ( 0.780 -3.243 0.000) 3.336 3.801 ( -0.780 3.243 -0.000) 3.336 5.336 ( 1.029 -7.173 0.000) 7.246 5.336 ( -1.029 7.173 -0.000) 7.246 5.650 ( 2.793 -4.791 0.000) 5.546 5.650 ( -2.793 4.791 -0.000) 5.546 5.952 ( -1.528 -0.352 -0.000) 1.568 5.952 ( 1.528 0.352 0.000) 1.568 6.315 ( -6.412 3.185 -0.000) 7.160 6.315 ( 6.412 -3.185 0.000) 7.160 6.553 ( -2.556 -4.482 -0.000) 5.160 6.553 ( 2.556 4.483 0.000) 5.160 7.118 ( -2.474 -1.979 -0.000) 3.168 7.118 ( 2.474 1.979 0.000) 3.168 7.309 ( 2.442 -1.424 0.000) 2.826 7.309 ( -2.442 1.424 -0.000) 2.826 8.308 ( -9.121 -8.787 -0.000) 12.665 8.308 ( 9.121 8.787 0.000) 12.665 ======================= Grid point 19 (16/86) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -3.993 -5.526 -2.543) 7.277 1.177 ( -11.072 -3.564 1.663) 11.750 1.622 ( -0.558 -3.010 12.409) 12.781 1.917 ( 2.633 5.695 0.117) 6.276 2.323 ( -2.443 5.586 0.369) 6.108 2.467 ( -3.895 0.257 5.483) 6.731 2.861 ( 2.819 -2.671 -8.373) 9.230 2.891 ( 5.180 -3.050 -2.198) 6.400 3.008 ( -0.970 1.472 -5.162) 5.455 3.224 ( 2.936 -1.113 2.725) 4.158 3.460 ( -5.699 -3.349 2.411) 7.036 3.725 ( -2.382 1.228 0.059) 2.680 3.752 ( -2.611 -1.429 1.512) 3.339 3.970 ( 4.739 3.522 -1.968) 6.224 5.314 ( -1.662 -2.038 1.266) 2.919 5.399 ( 0.295 2.721 5.827) 6.438 5.531 ( 0.684 2.012 -8.406) 8.671 5.732 ( 2.392 -2.381 -1.836) 3.843 5.818 ( -2.889 0.685 -1.137) 3.179 6.107 ( -1.189 1.297 -1.582) 2.366 6.134 ( 3.076 -2.670 3.025) 5.074 6.461 ( -4.529 -3.260 4.256) 7.018 6.493 ( 1.877 -1.979 -1.059) 2.927 6.636 ( 0.835 3.560 0.911) 3.769 7.077 ( 0.271 1.559 -1.077) 1.914 7.169 ( -0.415 1.900 1.229) 2.300 7.293 ( 2.879 -3.015 -3.768) 5.619 7.444 ( 3.252 -1.597 2.787) 4.571 7.957 ( -6.280 -5.151 -2.163) 8.406 8.597 ( 4.996 4.674 1.573) 7.020 ======================= Grid point 35 (17/86) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.174 ( -9.269 3.117 -0.000) 9.779 0.303 ( -15.860 -0.367 -0.000) 15.865 0.541 ( -26.441 -0.945 -0.000) 26.458 2.408 ( 3.645 -0.557 0.000) 3.688 2.422 ( 4.174 0.536 0.000) 4.208 2.458 ( -1.160 0.460 -0.000) 1.248 2.727 ( -2.764 0.836 -0.000) 2.888 2.995 ( -0.493 -0.183 -0.000) 0.526 3.181 ( 3.379 -0.755 0.000) 3.462 3.192 ( 2.505 0.836 0.000) 2.641 3.363 ( -4.588 0.054 -0.000) 4.588 3.381 ( 1.657 -0.370 0.000) 1.698 3.734 ( -0.989 -0.295 -0.000) 1.032 4.384 ( 2.796 0.003 0.000) 2.796 4.885 ( -2.578 0.206 -0.000) 2.586 5.401 ( -2.536 -0.069 -0.000) 2.537 5.608 ( -1.899 1.269 -0.000) 2.284 5.816 ( 4.667 -0.172 0.000) 4.670 5.907 ( 0.286 -1.975 0.000) 1.996 6.014 ( 0.394 1.545 0.000) 1.594 6.076 ( -4.503 -1.369 -0.000) 4.707 6.258 ( 1.429 0.007 0.000) 1.429 6.275 ( 1.320 2.392 0.000) 2.732 6.876 ( 0.648 -0.550 0.000) 0.850 7.035 ( -1.921 0.886 -0.000) 2.116 7.263 ( 1.372 -0.692 0.000) 1.537 7.283 ( -0.539 0.690 -0.000) 0.875 7.412 ( -0.187 -0.007 -0.000) 0.187 7.999 ( 1.271 -1.813 0.000) 2.214 8.819 ( 0.699 0.017 0.000) 0.700 ======================= Grid point 36 (18/86) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 2.326 -5.180 16.775) 17.710 0.544 ( 12.236 3.904 13.532) 18.657 0.940 ( 12.516 -0.084 33.523) 35.783 2.239 ( -2.579 0.570 -13.441) 13.698 2.279 ( 1.122 -0.672 -12.877) 12.944 2.565 ( -2.008 -0.181 11.005) 11.188 2.822 ( 1.501 -0.802 5.870) 6.112 2.871 ( 4.453 0.966 1.065) 4.679 3.120 ( -2.529 0.531 -6.304) 6.814 3.152 ( 0.564 -0.870 -6.012) 6.101 3.360 ( -0.510 0.151 -2.047) 2.115 3.700 ( -1.052 -0.196 -1.060) 1.507 3.771 ( -11.592 0.306 11.206) 16.126 4.365 ( -3.224 -0.066 -2.001) 3.795 4.966 ( 1.759 -0.141 8.450) 8.632 5.473 ( -1.104 1.049 -1.732) 2.307 5.533 ( 2.611 -0.956 -5.551) 6.208 5.768 ( -3.192 -2.112 -2.560) 4.605 5.846 ( 1.087 3.591 -3.464) 5.107 6.059 ( 0.563 -3.990 2.502) 4.743 6.139 ( 4.424 2.534 3.978) 6.467 6.313 ( -3.602 1.157 6.349) 7.391 6.361 ( -0.030 -1.900 7.006) 7.259 6.822 ( -0.466 0.266 -5.650) 5.675 7.062 ( 1.281 -0.390 2.555) 2.885 7.267 ( -2.362 -1.033 0.755) 2.686 7.289 ( -0.585 1.120 1.655) 2.083 7.420 ( 0.794 0.017 0.811) 1.135 8.147 ( -11.652 0.750 7.575) 13.918 8.792 ( -0.188 -0.059 -2.848) 2.855 ======================= Grid point 37 (19/86) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 1.791 -3.048 7.775) 8.541 1.015 ( 0.525 1.138 7.710) 7.811 1.780 ( 0.133 -2.169 2.552) 3.352 2.022 ( 7.327 4.398 0.601) 8.566 2.163 ( 3.296 -1.543 -6.800) 7.713 2.650 ( -3.295 1.113 -5.272) 6.316 2.685 ( -3.848 -1.576 3.058) 5.162 2.833 ( 1.136 -0.322 -1.319) 1.770 3.028 ( -2.343 -0.343 3.889) 4.553 3.300 ( 1.600 1.959 -0.591) 2.598 3.360 ( 3.426 -0.934 1.363) 3.804 3.672 ( 1.151 -0.993 2.192) 2.668 3.722 ( -0.803 0.734 -0.383) 1.153 4.089 ( -5.236 -0.085 -3.937) 6.551 5.258 ( 2.157 -0.577 7.225) 7.562 5.369 ( -0.142 2.475 -3.353) 4.170 5.520 ( 1.232 -1.963 -3.336) 4.061 5.742 ( 2.073 -0.887 -1.564) 2.744 5.789 ( -0.763 2.337 -1.962) 3.145 6.109 ( 0.797 -3.303 0.007) 3.397 6.244 ( -5.117 1.045 7.360) 9.025 6.395 ( 1.797 1.016 2.787) 3.468 6.515 ( 0.054 -0.450 3.071) 3.104 6.643 ( -0.279 -0.232 -5.522) 5.534 7.076 ( -2.260 -0.948 0.324) 2.472 7.191 ( -0.566 -0.369 0.459) 0.817 7.302 ( -0.385 1.350 1.347) 1.946 7.531 ( 2.655 -0.358 2.218) 3.478 7.884 ( -6.260 1.062 1.216) 6.465 8.729 ( 0.464 -0.203 -3.107) 3.148 ======================= Grid point 38 (20/86) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -8.378 0.294 -5.220) 9.876 0.922 ( -8.623 -1.678 -1.596) 8.929 1.521 ( -10.593 -0.245 -17.024) 20.052 2.095 ( 4.042 -2.188 5.380) 7.076 2.285 ( 1.645 3.274 1.640) 4.015 2.466 ( 3.425 -0.807 -6.573) 7.456 2.855 ( -0.683 2.281 2.875) 3.733 2.926 ( -1.980 -1.494 6.905) 7.337 3.008 ( 3.019 1.523 4.847) 5.910 3.253 ( -3.042 -0.275 -5.083) 5.930 3.323 ( 0.009 0.037 -2.835) 2.835 3.612 ( -2.844 0.327 -3.393) 4.439 3.733 ( 0.815 -1.557 0.496) 1.826 4.164 ( 6.150 0.242 3.233) 6.952 5.111 ( -4.645 2.361 -5.421) 7.519 5.469 ( 0.788 -1.074 1.861) 2.289 5.601 ( -0.466 -0.880 6.573) 6.648 5.704 ( 0.475 2.613 -2.571) 3.696 5.836 ( 1.919 -3.857 1.186) 4.468 6.092 ( -0.597 2.608 -4.176) 4.959 6.174 ( -1.979 0.770 2.746) 3.471 6.278 ( -0.941 -1.563 -7.505) 7.724 6.390 ( -1.626 2.929 -7.001) 7.762 6.773 ( 1.840 -1.772 5.124) 5.725 7.097 ( 0.500 0.986 1.637) 1.975 7.190 ( 0.707 -1.215 0.267) 1.430 7.302 ( -0.966 0.778 1.176) 1.709 7.492 ( -3.466 -0.158 -1.581) 3.812 7.898 ( 3.475 -2.078 2.026) 4.528 8.749 ( 2.375 0.108 -0.700) 2.479 ======================= Grid point 40 (21/86) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 8.092 14.060 5.596) 17.161 0.841 ( 7.389 6.626 9.045) 13.429 1.273 ( 15.231 2.742 20.963) 26.057 2.209 ( -2.963 1.749 -9.425) 10.033 2.253 ( -0.485 -2.033 -7.921) 8.192 2.515 ( -1.642 -0.296 8.971) 9.125 2.804 ( -0.538 -2.117 1.022) 2.411 2.921 ( -0.665 -2.001 -4.061) 4.576 3.069 ( -3.736 1.009 -4.917) 6.257 3.207 ( 4.896 2.623 0.943) 5.633 3.321 ( -2.169 -1.978 2.030) 3.569 3.596 ( -0.633 0.127 7.307) 7.336 3.760 ( 1.609 1.520 -1.810) 2.859 4.249 ( -5.405 -2.856 -2.838) 6.740 5.029 ( 2.793 1.757 6.814) 7.571 5.500 ( 0.944 1.251 -2.031) 2.565 5.606 ( 1.521 2.266 -4.298) 5.091 5.685 ( -2.137 -0.817 -1.993) 3.034 5.881 ( 2.608 -2.630 -2.370) 4.398 6.015 ( -1.856 0.363 2.585) 3.203 6.217 ( -1.504 0.841 4.688) 4.994 6.294 ( 1.134 1.417 4.624) 4.968 6.329 ( -0.248 0.302 7.529) 7.539 6.819 ( -0.607 0.043 -5.454) 5.488 7.081 ( 0.679 0.755 0.887) 1.349 7.221 ( -0.876 0.042 -2.067) 2.245 7.274 ( -0.452 -1.729 1.404) 2.273 7.438 ( 1.184 -0.430 2.001) 2.365 7.973 ( -3.470 -3.296 2.150) 5.247 8.766 ( -1.295 -1.305 -2.317) 2.958 ======================= Grid point 41 (22/86) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 2.549 14.135 -2.841) 14.641 1.033 ( -1.133 1.921 -0.577) 2.304 1.773 ( 2.250 -0.290 1.334) 2.632 2.049 ( -4.098 -4.683 -5.811) 8.514 2.234 ( 1.089 2.938 4.861) 5.783 2.583 ( -0.042 -1.771 -8.338) 8.524 2.665 ( 0.662 1.067 10.382) 10.458 2.866 ( 0.041 1.035 1.345) 1.698 2.985 ( 0.536 -0.920 -1.210) 1.611 3.291 ( -1.582 -2.239 1.286) 3.028 3.426 ( 0.580 2.757 -1.115) 3.030 3.693 ( 1.459 0.536 0.611) 1.670 3.743 ( -1.339 2.487 -2.153) 3.551 4.007 ( 0.148 -2.443 0.587) 2.517 5.277 ( 0.604 -0.053 6.613) 6.640 5.385 ( -2.316 1.401 -2.662) 3.796 5.532 ( 1.887 0.031 -3.821) 4.261 5.727 ( -0.715 -2.194 3.771) 4.421 5.826 ( -0.592 2.516 -3.717) 4.527 6.100 ( 4.358 -2.299 -1.754) 5.230 6.171 ( -2.846 -0.442 2.410) 3.756 6.438 ( -0.141 1.682 1.345) 2.158 6.496 ( 0.111 -0.939 3.610) 3.731 6.657 ( 0.218 1.207 -4.044) 4.225 7.056 ( 0.991 0.550 -0.422) 1.209 7.194 ( 0.325 0.672 -1.347) 1.540 7.276 ( -1.427 -2.178 1.814) 3.173 7.541 ( 0.412 -2.378 -0.795) 2.541 7.842 ( -1.025 2.868 -0.518) 3.089 8.703 ( 0.196 -3.087 -0.068) 3.094 ======================= Grid point 43 (23/86) ======================= q-point: ( 0.06 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -4.325 17.129 -8.500) 19.605 0.741 ( -9.866 2.399 -7.900) 12.865 1.263 ( -14.662 2.431 -21.589) 26.210 2.167 ( 4.537 0.209 10.487) 11.429 2.307 ( -2.055 -0.425 8.464) 8.720 2.523 ( 1.919 -0.445 -9.150) 9.360 2.820 ( -0.743 -3.000 -1.508) 3.439 2.888 ( 1.810 -0.309 4.884) 5.218 3.100 ( 2.035 0.699 4.245) 4.759 3.204 ( -3.973 1.913 -0.611) 4.451 3.322 ( 1.503 -1.601 -1.015) 2.419 3.599 ( 0.623 0.069 -8.238) 8.262 3.739 ( -0.321 1.487 1.485) 2.126 4.252 ( 5.224 -2.865 2.677) 6.532 5.056 ( -4.978 2.073 -6.081) 8.127 5.474 ( -0.221 1.556 3.439) 3.781 5.605 ( 0.134 0.976 4.497) 4.603 5.758 ( -0.591 0.071 0.647) 0.879 5.776 ( 0.990 -1.372 1.973) 2.599 6.105 ( -1.665 -3.487 -2.087) 4.391 6.165 ( 2.372 2.218 -6.119) 6.928 6.280 ( -0.984 2.628 -3.992) 4.880 6.403 ( -2.051 0.207 -5.734) 6.094 6.793 ( 2.270 -0.156 4.787) 5.300 7.113 ( -2.302 1.066 -0.869) 2.682 7.219 ( 3.443 -0.281 -1.570) 3.795 7.258 ( -0.877 -1.924 3.180) 3.819 7.436 ( -1.036 -0.473 -2.190) 2.468 7.927 ( 5.327 -2.949 -3.544) 7.046 8.769 ( 1.154 -1.287 2.202) 2.799 ======================= Grid point 44 (24/86) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 19.244 5.727 0.000) 20.079 0.651 ( 5.067 12.899 0.000) 13.858 1.020 ( 3.358 19.150 -0.000) 19.442 2.290 ( -1.055 -6.972 0.000) 7.051 2.358 ( -0.056 -1.546 0.000) 1.547 2.463 ( -0.809 -0.371 -0.000) 0.890 2.749 ( -2.127 2.392 -0.000) 3.201 3.057 ( -3.796 -3.152 -0.000) 4.934 3.110 ( 5.527 3.636 0.000) 6.616 3.160 ( -0.762 -1.209 -0.000) 1.429 3.300 ( -2.258 -3.182 -0.000) 3.902 3.495 ( 2.820 5.383 0.000) 6.077 3.754 ( 1.612 -0.327 0.000) 1.644 4.280 ( -2.835 -4.880 -0.000) 5.644 4.997 ( 2.455 5.952 0.000) 6.438 5.462 ( 1.556 0.680 0.000) 1.698 5.715 ( -1.511 -2.571 -0.000) 2.982 5.732 ( 4.230 3.475 0.000) 5.475 5.822 ( -2.442 -3.163 -0.000) 3.996 6.040 ( -0.389 1.194 -0.000) 1.255 6.127 ( -0.194 1.269 -0.000) 1.284 6.242 ( 1.499 0.205 0.000) 1.512 6.329 ( 2.106 1.507 0.000) 2.590 6.841 ( -0.427 -2.474 0.000) 2.510 7.104 ( 1.056 3.206 0.000) 3.375 7.201 ( -1.323 -2.854 -0.000) 3.146 7.310 ( -0.165 1.679 -0.000) 1.687 7.410 ( -1.408 0.405 -0.000) 1.466 7.885 ( -3.360 -2.715 -0.000) 4.320 8.789 ( -0.610 -2.068 -0.000) 2.156 ======================= Grid point 45 (25/86) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 8.692 5.098 0.459) 10.087 1.118 ( 5.797 10.190 2.745) 12.041 1.552 ( 7.466 2.676 11.227) 13.745 2.112 ( -4.366 -4.531 -2.825) 6.897 2.259 ( -2.404 5.223 0.775) 5.801 2.518 ( 1.504 1.187 4.734) 5.107 2.733 ( -2.231 -1.729 -7.939) 8.426 2.839 ( -1.023 -2.866 2.601) 4.003 3.048 ( -0.035 0.962 -4.771) 4.867 3.214 ( -2.416 -3.566 2.791) 5.133 3.396 ( 6.015 4.880 2.600) 8.170 3.661 ( 2.518 2.668 1.993) 4.175 3.822 ( 1.242 1.351 -1.481) 2.358 4.057 ( -6.355 -4.780 -2.787) 8.426 5.129 ( 1.365 4.060 5.384) 6.880 5.523 ( -0.965 1.239 -3.683) 4.004 5.592 ( -1.072 -3.503 1.761) 4.065 5.679 ( -0.118 0.687 -6.184) 6.223 5.887 ( 2.727 -1.886 -1.204) 3.528 5.993 ( -0.642 0.198 2.286) 2.382 6.213 ( -1.028 2.062 -0.107) 2.306 6.314 ( -0.065 0.636 4.706) 4.749 6.409 ( 2.818 3.641 6.031) 7.588 6.776 ( -1.326 -2.836 -3.831) 4.948 7.112 ( -0.880 1.660 -2.267) 2.944 7.206 ( -0.652 -3.260 2.068) 3.915 7.237 ( 0.748 1.046 -2.479) 2.793 7.438 ( 1.467 -2.803 2.433) 3.991 7.919 ( 2.005 1.327 0.560) 2.469 8.675 ( -3.717 -3.585 -1.505) 5.379 ======================= Grid point 46 (26/86) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -2.191 3.767 -5.816) 7.267 1.216 ( -1.982 9.432 -6.654) 11.712 1.783 ( -3.329 -2.071 -8.323) 9.200 1.917 ( 1.629 0.495 8.090) 8.267 2.245 ( -5.614 4.028 7.849) 10.458 2.564 ( 0.608 -1.007 1.452) 1.869 2.722 ( 2.293 -0.045 -3.512) 4.194 2.849 ( 0.866 -1.539 1.969) 2.645 3.018 ( 1.542 -1.075 -1.513) 2.412 3.220 ( 0.622 -1.699 0.314) 1.836 3.460 ( -3.805 3.967 -3.825) 6.697 3.714 ( -1.612 0.781 -1.546) 2.366 3.764 ( -0.832 2.722 0.441) 2.880 4.002 ( 5.059 -4.369 3.545) 7.566 5.290 ( -1.520 1.756 1.335) 2.679 5.355 ( -1.443 1.145 1.748) 2.540 5.574 ( 1.222 0.163 -0.930) 1.545 5.659 ( -0.311 -2.588 1.819) 3.178 5.850 ( -0.854 1.456 -1.903) 2.544 6.101 ( -1.329 -2.232 -1.311) 2.910 6.176 ( 5.311 -1.027 -2.182) 5.833 6.434 ( -0.047 -2.068 2.330) 3.116 6.507 ( -1.986 3.587 -3.631) 5.477 6.681 ( 0.402 0.311 1.518) 1.601 7.116 ( 2.999 0.125 1.717) 3.458 7.176 ( -2.076 -3.258 0.528) 3.900 7.227 ( 0.984 1.243 -2.460) 2.926 7.484 ( 0.072 -2.539 -2.323) 3.442 7.934 ( 1.027 4.475 -4.128) 6.174 8.628 ( 0.942 -4.703 3.970) 6.227 ======================= Grid point 48 (27/86) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 5.204 9.259 0.000) 10.621 1.059 ( 12.268 4.900 0.000) 13.211 1.368 ( 5.671 7.385 0.000) 9.311 2.091 ( -3.037 -9.098 -0.000) 9.591 2.383 ( 1.448 2.390 0.000) 2.795 2.426 ( 1.509 -3.707 0.000) 4.003 2.782 ( -2.092 5.012 -0.000) 5.431 2.942 ( -5.245 0.546 -0.000) 5.273 3.124 ( -1.459 0.049 -0.000) 1.460 3.173 ( -2.638 -2.221 -0.000) 3.448 3.331 ( 6.897 4.419 0.000) 8.192 3.657 ( 3.017 4.857 0.000) 5.717 3.775 ( 2.899 -2.235 0.000) 3.661 4.097 ( -5.052 -5.696 -0.000) 7.613 5.182 ( 2.058 7.658 0.000) 7.930 5.439 ( 0.467 -5.105 0.000) 5.126 5.679 ( -1.660 1.883 -0.000) 2.510 5.705 ( -1.000 -4.928 -0.000) 5.029 5.863 ( 2.554 2.619 0.000) 3.658 6.036 ( -3.073 1.660 -0.000) 3.493 6.146 ( 3.234 -1.057 0.000) 3.403 6.336 ( 3.695 3.334 0.000) 4.977 6.405 ( -0.758 4.492 -0.000) 4.556 6.740 ( -2.112 -5.481 -0.000) 5.874 7.117 ( -1.323 -2.503 -0.000) 2.831 7.195 ( 3.083 1.302 0.000) 3.347 7.336 ( -5.228 -1.430 -0.000) 5.420 7.338 ( -1.045 2.326 -0.000) 2.550 7.872 ( 3.349 3.477 0.000) 4.828 8.693 ( -3.043 -4.800 -0.000) 5.684 ======================= Grid point 49 (28/86) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 2.807 3.301 -1.479) 4.579 1.324 ( 3.398 -0.990 0.816) 3.632 1.701 ( 3.338 3.781 5.481) 7.449 1.901 ( -6.428 -5.386 1.938) 8.607 2.335 ( -4.618 9.136 5.173) 11.470 2.589 ( 3.642 -2.845 3.159) 5.598 2.679 ( -1.692 3.285 -4.738) 6.009 2.801 ( 2.045 -2.700 -2.308) 4.099 3.068 ( -1.233 0.409 -2.998) 3.268 3.137 ( 2.134 -2.545 0.618) 3.378 3.607 ( 4.599 5.582 -0.307) 7.239 3.750 ( 0.596 2.876 1.199) 3.172 3.830 ( -5.534 -4.394 -0.969) 7.132 3.847 ( 0.466 -2.287 -0.402) 2.369 5.236 ( -0.300 6.050 4.296) 7.426 5.482 ( -1.102 -4.775 1.905) 5.258 5.528 ( -1.651 2.002 -3.766) 4.574 5.669 ( 2.441 -3.383 -6.900) 8.063 5.902 ( -1.178 1.151 -0.650) 1.771 5.999 ( 3.490 -2.404 1.347) 4.447 6.228 ( -4.930 4.629 -0.160) 6.765 6.343 ( 3.986 -1.114 -0.024) 4.139 6.545 ( 2.897 3.573 5.077) 6.850 6.670 ( -2.290 -3.877 0.393) 4.520 7.089 ( -1.261 -0.629 -1.047) 1.756 7.139 ( -0.341 -2.076 -0.850) 2.269 7.280 ( -0.167 1.799 -0.499) 1.874 7.392 ( 2.013 -4.198 1.573) 4.914 8.118 ( 5.599 8.942 -1.571) 10.666 8.470 ( -5.399 -7.699 0.524) 9.418 ======================= Grid point 50 (29/86) ======================= q-point: ( 0.06 -0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -5.312 3.405 -4.448) 7.720 1.183 ( -9.678 1.151 -3.687) 10.420 1.726 ( -0.686 1.501 -3.849) 4.188 2.003 ( 4.520 -0.499 8.373) 9.528 2.233 ( -5.318 6.097 2.654) 8.515 2.566 ( 0.915 -0.452 5.806) 5.894 2.707 ( -0.269 -2.656 -11.283) 11.594 2.866 ( 0.974 0.009 1.533) 1.816 2.984 ( 0.713 -2.240 -0.540) 2.412 3.259 ( 3.658 -0.791 -1.404) 3.997 3.450 ( -4.719 3.966 -2.672) 6.719 3.694 ( -1.947 1.140 -1.085) 2.503 3.784 ( -1.907 1.590 2.231) 3.338 3.998 ( 4.345 -5.257 2.725) 7.345 5.271 ( -2.012 1.359 -7.844) 8.211 5.412 ( 1.035 2.378 5.614) 6.184 5.529 ( -1.641 -2.146 5.488) 6.117 5.677 ( 2.423 0.910 -2.587) 3.660 5.855 ( -0.196 0.094 1.549) 1.564 6.045 ( -0.897 -0.310 -2.644) 2.809 6.222 ( 2.114 -3.190 -0.859) 3.922 6.408 ( 1.430 -0.136 -4.532) 4.754 6.519 ( -2.858 1.970 -4.057) 5.339 6.678 ( -0.510 -0.433 5.927) 5.964 7.074 ( -0.883 -1.829 1.141) 2.330 7.183 ( 0.767 0.976 2.153) 2.485 7.264 ( 2.027 -0.935 -3.229) 3.925 7.478 ( 2.161 -0.077 -1.281) 2.514 7.954 ( -3.287 -1.140 -3.530) 4.956 8.622 ( 4.459 -0.918 4.097) 6.125 ======================= Grid point 52 (30/86) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 3.035 7.251 0.000) 7.860 1.260 ( 1.741 1.065 0.000) 2.041 1.596 ( 8.788 3.957 0.000) 9.638 1.848 ( -4.089 -8.097 -0.000) 9.071 2.374 ( 3.825 -7.452 0.000) 8.377 2.477 ( 1.694 3.591 0.000) 3.970 2.803 ( -3.720 1.212 -0.000) 3.912 2.871 ( -4.919 2.120 -0.000) 5.357 3.109 ( -0.901 0.666 -0.000) 1.120 3.112 ( -0.869 0.253 -0.000) 0.905 3.576 ( 7.757 5.738 0.000) 9.648 3.775 ( 1.263 1.403 0.000) 1.887 3.775 ( 2.137 -2.944 0.000) 3.637 3.880 ( -6.526 -3.699 -0.000) 7.502 5.318 ( 0.595 -7.395 0.000) 7.419 5.346 ( 0.310 6.507 -0.000) 6.514 5.612 ( 0.929 -4.317 0.000) 4.416 5.707 ( -2.645 4.858 -0.000) 5.532 5.929 ( 1.068 0.907 0.000) 1.401 5.994 ( -2.766 0.082 -0.000) 2.767 6.199 ( 5.325 -2.885 0.000) 6.056 6.435 ( -5.393 3.287 -0.000) 6.316 6.491 ( 3.632 4.946 0.000) 6.136 6.590 ( -1.466 -4.495 -0.000) 4.728 7.086 ( 0.733 0.464 0.000) 0.867 7.165 ( -1.367 -5.027 -0.000) 5.209 7.283 ( -0.889 2.391 -0.000) 2.551 7.356 ( -2.122 2.633 -0.000) 3.382 8.129 ( 8.778 8.676 0.000) 12.343 8.468 ( -7.063 -8.201 -0.000) 10.823 ======================= Grid point 53 (31/86) ======================= q-point: ( 0.06 0.19 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -4.605 -3.539 -1.403) 5.975 1.297 ( -1.098 -2.290 2.152) 3.329 1.688 ( -5.658 -3.535 7.864) 10.313 1.864 ( 3.005 6.463 1.057) 7.205 2.395 ( -4.891 5.712 2.160) 7.824 2.528 ( -1.730 -2.343 4.543) 5.396 2.777 ( 4.911 -0.821 -2.320) 5.493 2.802 ( 3.691 -2.445 -6.374) 7.761 3.036 ( -2.131 1.200 -3.264) 4.079 3.160 ( 3.550 -1.819 1.175) 4.158 3.583 ( -6.819 -3.821 0.610) 7.840 3.771 ( -1.916 1.203 0.108) 2.265 3.795 ( -1.538 -0.422 1.224) 2.010 3.861 ( 6.249 3.023 -1.524) 7.107 5.339 ( -1.170 1.049 1.985) 2.531 5.389 ( 0.893 -0.200 4.362) 4.457 5.539 ( -1.534 2.503 -6.899) 7.497 5.667 ( 4.020 -3.025 -3.847) 6.334 5.875 ( -3.196 0.813 -1.273) 3.535 6.033 ( 4.768 -2.580 0.852) 5.488 6.196 ( -5.230 2.477 0.070) 5.787 6.416 ( 5.191 -1.620 -2.166) 5.854 6.543 ( -3.742 -3.279 4.214) 6.521 6.631 ( 0.474 2.702 3.402) 4.370 7.077 ( -0.465 1.246 -0.556) 1.442 7.148 ( 2.637 1.146 -1.567) 3.275 7.274 ( -1.476 -0.795 -0.185) 1.687 7.384 ( 3.075 -1.802 1.898) 4.038 8.112 ( -9.335 -5.860 -1.321) 11.100 8.473 ( 7.734 5.494 0.389) 9.495 ======================= Grid point 56 (32/86) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 13.091 3.770 -1.850) 13.748 1.075 ( 0.784 7.715 4.481) 8.957 1.637 ( -1.144 2.981 -13.043) 13.428 1.969 ( -2.683 -3.974 -1.015) 4.902 2.295 ( 1.234 -4.423 1.144) 4.732 2.398 ( 2.364 -1.869 -8.394) 8.918 2.897 ( -0.716 2.194 10.088) 10.348 2.954 ( 0.006 -1.000 5.944) 6.027 2.998 ( -0.784 2.776 3.511) 4.544 3.267 ( -1.174 -0.466 -3.836) 4.039 3.372 ( 2.940 2.935 -4.233) 5.931 3.694 ( 0.439 -1.058 -0.299) 1.184 3.704 ( 2.107 2.317 -1.474) 3.462 4.039 ( -2.238 -3.899 2.125) 4.973 5.264 ( 3.480 3.964 -2.363) 5.780 5.412 ( -1.155 -3.342 -4.059) 5.383 5.561 ( -2.196 -1.580 9.596) 9.970 5.749 ( 2.309 0.964 -2.813) 3.765 5.770 ( 0.084 -1.084 2.049) 2.319 6.087 ( -0.193 -0.944 -0.103) 0.969 6.215 ( -3.885 3.306 -1.122) 5.223 6.367 ( 4.896 3.896 -4.667) 7.805 6.480 ( 2.620 1.661 -3.229) 4.478 6.678 ( -2.948 -3.219 3.441) 5.558 7.083 ( -0.252 -1.100 2.433) 2.682 7.165 ( -0.444 -0.378 -1.653) 1.753 7.336 ( -0.837 2.266 3.810) 4.511 7.513 ( -3.515 1.599 -1.813) 4.266 7.875 ( 2.161 3.388 3.142) 5.101 8.668 ( -2.443 -3.750 -2.864) 5.314 ======================= Grid point 57 (33/86) ======================= q-point: ( 0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -4.969 -1.363 -0.000) 5.152 1.311 ( -3.549 1.183 -0.000) 3.740 1.633 ( -4.586 -5.252 -0.000) 6.972 1.870 ( 8.747 5.942 0.000) 10.575 2.285 ( 4.863 -9.665 0.000) 10.819 2.552 ( -3.110 3.144 -0.000) 4.422 2.735 ( 2.928 -2.848 0.000) 4.085 2.822 ( -3.524 1.083 -0.000) 3.687 3.115 ( -1.395 1.197 -0.000) 1.838 3.119 ( 0.119 1.426 -0.000) 1.431 3.609 ( -7.088 -5.835 -0.000) 9.181 3.736 ( -0.262 -3.149 0.000) 3.160 3.843 ( 7.515 5.961 0.000) 9.592 3.851 ( -0.732 1.516 -0.000) 1.683 5.193 ( 0.843 -6.919 0.000) 6.970 5.456 ( -0.027 4.955 -0.000) 4.955 5.575 ( 2.466 -2.887 0.000) 3.797 5.752 ( -3.010 5.203 -0.000) 6.011 5.937 ( -2.026 -0.978 -0.000) 2.250 5.953 ( 0.737 -0.062 0.000) 0.740 6.225 ( 5.825 -5.551 0.000) 8.046 6.348 ( -5.675 0.690 -0.000) 5.717 6.483 ( -3.438 -3.499 -0.000) 4.906 6.664 ( 2.615 6.427 0.000) 6.938 7.104 ( -0.360 1.219 -0.000) 1.271 7.145 ( 2.920 0.278 0.000) 2.934 7.292 ( 0.263 -0.817 0.000) 0.858 7.367 ( -3.372 4.609 -0.000) 5.711 8.138 ( -8.599 -8.181 -0.000) 11.869 8.463 ( 8.289 6.957 0.000) 10.821 ======================= Grid point 58 (34/86) ======================= q-point: ( 0.06 0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -5.265 -6.476 1.937) 8.568 1.105 ( -11.642 -4.222 4.322) 13.117 1.528 ( -2.853 -6.782 14.004) 15.819 2.048 ( 1.477 6.951 -4.552) 8.439 2.361 ( -1.477 -2.045 -3.836) 4.591 2.485 ( -1.362 1.799 6.817) 7.181 2.804 ( 2.850 -3.801 -6.038) 7.683 2.836 ( 2.874 0.138 -0.458) 2.914 3.054 ( 0.207 2.046 -3.986) 4.485 3.220 ( 3.460 0.998 1.032) 3.746 3.383 ( -5.073 -4.467 4.109) 7.910 3.675 ( -2.445 -3.776 1.797) 4.844 3.773 ( -2.894 1.512 -0.255) 3.275 4.067 ( 4.949 5.636 -2.780) 7.999 5.213 ( -1.879 -6.458 3.279) 7.483 5.479 ( -0.923 3.662 1.112) 3.937 5.571 ( 0.671 1.760 -6.912) 7.164 5.707 ( 2.877 0.133 -1.343) 3.178 5.822 ( -2.655 -0.413 -0.690) 2.773 6.073 ( 4.021 -2.413 1.661) 4.975 6.148 ( -2.853 2.007 0.522) 3.527 6.400 ( -4.308 -2.872 5.740) 7.730 6.441 ( 2.258 -3.432 2.014) 4.576 6.716 ( 0.815 4.364 -1.921) 4.837 7.129 ( 0.470 3.452 0.829) 3.582 7.198 ( -2.774 -0.471 0.405) 2.843 7.231 ( 3.650 -1.943 -5.040) 6.519 7.423 ( 2.441 -0.378 3.728) 4.472 7.884 ( -3.576 -1.827 1.337) 4.232 8.680 ( 3.719 3.619 -1.488) 5.398 ======================= Grid point 60 (35/86) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 6.584 1.098 4.886) 8.272 1.262 ( 6.155 4.625 4.704) 9.023 1.656 ( 1.921 0.943 -9.503) 9.741 1.842 ( -3.883 -2.552 -6.358) 7.875 2.180 ( 1.356 -8.040 -2.275) 8.465 2.475 ( 4.261 1.460 -4.066) 6.068 2.865 ( -3.155 -4.339 2.738) 6.023 2.908 ( -2.439 1.753 7.427) 8.011 3.043 ( -1.462 3.266 4.474) 5.728 3.245 ( -1.378 0.469 -3.144) 3.465 3.501 ( 5.935 0.363 2.358) 6.397 3.702 ( 1.598 -0.103 -0.071) 1.603 3.743 ( 1.721 -2.410 -1.709) 3.419 3.962 ( -4.106 2.360 -0.972) 4.835 5.254 ( -1.906 -4.794 -5.241) 7.354 5.415 ( 2.146 1.529 -1.024) 2.827 5.509 ( -0.186 -0.345 5.058) 5.073 5.750 ( -0.203 -0.989 6.720) 6.796 5.831 ( 2.000 1.868 -0.802) 2.852 6.078 ( 1.369 -0.755 0.724) 1.723 6.195 ( -4.383 3.053 -5.647) 7.772 6.488 ( -1.867 -0.460 3.664) 4.138 6.554 ( 2.512 4.379 -0.930) 5.133 6.577 ( 0.594 -3.093 -2.351) 3.930 7.076 ( -0.492 1.638 1.109) 2.039 7.144 ( -0.361 -0.576 -1.893) 2.011 7.338 ( -3.175 1.564 4.088) 5.408 7.477 ( -1.949 1.686 -1.428) 2.947 8.060 ( 4.734 4.751 6.758) 9.521 8.517 ( -4.761 -2.831 -6.176) 8.296 ======================= Grid point 61 (36/86) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -10.927 -2.913 -0.000) 11.309 1.087 ( -8.307 -11.122 -0.000) 13.882 1.414 ( -9.703 -5.088 -0.000) 10.956 2.136 ( 7.271 4.697 0.000) 8.656 2.234 ( 5.371 -4.920 0.000) 7.284 2.489 ( -2.059 -1.289 -0.000) 2.429 2.777 ( -3.023 0.994 -0.000) 3.182 2.860 ( 5.873 4.209 0.000) 7.226 3.106 ( -0.207 0.187 -0.000) 0.279 3.169 ( 1.178 1.434 0.000) 1.856 3.368 ( -5.901 -4.663 -0.000) 7.521 3.636 ( -3.336 -3.363 -0.000) 4.737 3.837 ( -1.199 -0.982 -0.000) 1.550 4.088 ( 6.546 4.951 0.000) 8.208 5.075 ( -1.246 -4.899 -0.000) 5.055 5.518 ( -0.218 0.641 -0.000) 0.677 5.612 ( 3.286 1.140 0.000) 3.478 5.768 ( -1.409 -0.452 -0.000) 1.480 5.894 ( -2.459 2.019 -0.000) 3.182 5.961 ( 0.989 -0.608 0.000) 1.161 6.220 ( 5.173 -5.539 0.000) 7.579 6.254 ( -5.146 0.404 -0.000) 5.162 6.341 ( -3.084 -3.312 -0.000) 4.525 6.816 ( 1.547 4.137 0.000) 4.417 7.147 ( -0.189 -2.856 0.000) 2.862 7.170 ( 0.329 4.302 -0.000) 4.314 7.274 ( 0.944 -1.918 0.000) 2.138 7.406 ( -2.493 4.136 -0.000) 4.829 7.916 ( -3.719 -0.279 -0.000) 3.729 8.688 ( 4.985 2.886 0.000) 5.760 ======================= Grid point 63 (37/86) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 10.115 -2.507 10.951) 15.116 1.034 ( 3.949 -3.909 10.990) 12.315 1.686 ( -1.309 -4.270 15.275) 15.915 1.993 ( 3.339 -2.812 -11.162) 11.985 2.062 ( -0.591 -4.139 -7.700) 8.762 2.681 ( -4.641 4.361 -9.449) 11.395 2.756 ( -0.014 2.627 11.730) 12.020 2.848 ( 1.692 0.958 -5.569) 5.899 3.048 ( -0.149 0.939 3.190) 3.329 3.252 ( 1.800 -6.238 4.142) 7.701 3.318 ( 0.703 -1.106 -2.624) 2.933 3.679 ( 1.575 0.366 -0.820) 1.813 3.738 ( -1.432 1.523 1.500) 2.573 4.178 ( -2.605 5.743 -4.208) 7.582 5.217 ( 0.560 -1.374 11.202) 11.300 5.397 ( -1.789 -2.436 -5.560) 6.328 5.486 ( 4.258 -0.380 -6.763) 8.001 5.683 ( -1.309 -0.506 0.064) 1.405 5.833 ( 0.423 -1.645 -2.298) 2.858 6.065 ( -0.068 2.217 2.459) 3.312 6.330 ( 0.745 1.353 3.931) 4.223 6.390 ( 0.055 -0.630 5.538) 5.574 6.476 ( -1.603 -0.365 6.699) 6.898 6.670 ( 1.221 0.536 -9.066) 9.164 7.109 ( 0.314 2.038 1.905) 2.808 7.192 ( -1.597 1.563 -0.762) 2.361 7.322 ( -1.293 0.725 3.462) 3.766 7.482 ( 0.077 -1.332 2.071) 2.464 8.034 ( -2.030 7.155 4.311) 8.597 8.689 ( -2.124 -0.081 -5.507) 5.903 ======================= Grid point 64 (38/86) ======================= q-point: ( 0.06 0.69 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -1.476 -1.487 7.558) 7.843 1.339 ( -1.315 -5.882 5.003) 7.833 1.717 ( -3.144 -2.206 -8.730) 9.537 1.821 ( 9.296 3.547 -5.649) 11.442 2.101 ( 3.554 -3.539 -5.082) 7.140 2.595 ( 3.252 2.182 4.016) 5.610 2.688 ( -4.957 -3.755 -4.912) 7.925 2.882 ( -2.328 0.923 3.362) 4.193 3.079 ( -0.281 2.119 3.753) 4.319 3.212 ( -1.870 -0.117 -1.019) 2.133 3.540 ( 1.216 -4.594 4.295) 6.406 3.707 ( 0.725 -1.526 -1.823) 2.485 3.784 ( 3.436 0.770 2.270) 4.190 3.932 ( -3.472 2.702 -3.646) 5.714 5.158 ( -0.631 -1.934 -5.679) 6.032 5.464 ( 0.970 0.776 5.322) 5.465 5.529 ( 1.894 0.392 -3.465) 3.969 5.721 ( -0.837 -1.259 7.924) 8.067 5.869 ( 2.002 -1.790 0.362) 2.710 6.111 ( 0.502 1.284 -0.601) 1.504 6.165 ( -5.512 4.120 -5.505) 8.813 6.416 ( -2.641 -0.071 1.684) 3.133 6.495 ( -0.839 -5.632 -3.466) 6.666 6.690 ( 2.691 3.068 2.018) 4.553 7.106 ( -0.809 1.068 0.537) 1.443 7.168 ( 1.157 3.144 -0.486) 3.385 7.282 ( -2.787 -0.784 2.612) 3.899 7.507 ( -0.786 3.570 0.133) 3.658 8.050 ( -4.070 -5.380 7.168) 9.843 8.525 ( 2.537 5.169 -6.138) 8.417 ======================= Grid point 65 (39/86) ======================= q-point: ( 0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -7.316 -19.623 -0.000) 20.943 0.683 ( -14.856 -5.176 -0.000) 15.732 1.042 ( -19.207 -3.912 -0.000) 19.601 2.301 ( 5.299 0.574 0.000) 5.330 2.318 ( 5.815 0.894 0.000) 5.883 2.459 ( -0.702 0.557 -0.000) 0.896 2.749 ( -2.353 1.432 -0.000) 2.755 3.059 ( 4.165 4.985 0.000) 6.496 3.098 ( -3.063 -4.954 -0.000) 5.824 3.131 ( 2.608 0.002 0.000) 2.608 3.322 ( 1.840 1.935 0.000) 2.670 3.490 ( -4.983 -2.769 -0.000) 5.701 3.779 ( -1.427 -1.743 -0.000) 2.252 4.279 ( 5.009 2.863 0.000) 5.770 4.962 ( -3.133 -2.074 -0.000) 3.758 5.478 ( -2.198 -1.866 -0.000) 2.883 5.682 ( -1.807 -3.768 -0.000) 4.179 5.711 ( 3.582 1.900 0.000) 4.054 5.913 ( -1.188 2.254 -0.000) 2.547 5.978 ( 1.238 0.232 0.000) 1.259 6.187 ( -3.901 0.503 -0.000) 3.933 6.225 ( 3.767 -2.588 0.000) 4.570 6.244 ( -0.555 -1.894 -0.000) 1.974 6.873 ( 0.652 0.093 0.000) 0.658 7.073 ( -2.276 -1.016 -0.000) 2.493 7.245 ( 0.457 1.862 0.000) 1.918 7.265 ( 0.846 -0.335 0.000) 0.909 7.416 ( -1.012 0.884 -0.000) 1.344 7.950 ( 0.430 4.061 -0.000) 4.084 8.786 ( 2.240 0.624 0.000) 2.325 ======================= Grid point 67 (40/86) ======================= q-point: ( 0.06 0.44 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.002 -8.941 10.566) 14.163 0.960 ( 5.254 -4.581 12.936) 14.695 1.705 ( 7.117 1.479 19.032) 20.373 1.930 ( -2.322 -2.138 -12.900) 13.281 2.090 ( 5.485 -0.536 -10.625) 11.970 2.670 ( -4.338 3.672 -5.631) 8.001 2.771 ( -2.012 0.852 8.979) 9.241 2.854 ( -0.784 -1.548 -6.363) 6.595 3.070 ( -0.657 0.142 2.223) 2.322 3.215 ( 3.335 -0.824 1.243) 3.653 3.322 ( 2.933 -1.689 -0.058) 3.385 3.688 ( 1.223 -2.415 -2.300) 3.552 3.736 ( -2.819 2.346 4.116) 5.513 4.180 ( -5.672 2.617 -4.667) 7.798 5.225 ( 1.987 -0.632 8.814) 9.057 5.334 ( -0.193 -0.024 -5.154) 5.158 5.537 ( 2.523 -2.562 -4.461) 5.730 5.700 ( -0.059 3.009 -2.762) 4.085 5.783 ( 0.781 -2.584 0.218) 2.709 6.136 ( 0.103 1.683 1.887) 2.531 6.313 ( -1.384 -1.340 5.719) 6.034 6.361 ( -0.005 -0.702 4.813) 4.864 6.495 ( 0.399 1.883 1.298) 2.321 6.672 ( -0.285 -1.247 -5.542) 5.688 7.129 ( -0.276 -0.976 0.639) 1.199 7.224 ( -1.342 3.212 0.641) 3.540 7.271 ( -2.674 0.332 2.752) 3.852 7.488 ( 1.594 -0.014 2.871) 3.284 8.008 ( -8.262 1.938 4.894) 9.797 8.696 ( 0.303 2.122 -5.257) 5.677 ======================= Grid point 68 (41/86) ======================= q-point: ( 0.06 -0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -7.834 -15.300 1.319) 17.239 1.102 ( -6.307 -1.620 5.978) 8.840 1.646 ( -3.434 0.192 -9.912) 10.492 2.046 ( 6.778 0.244 -3.954) 7.851 2.161 ( 3.249 2.287 -3.376) 5.214 2.489 ( -1.517 -4.610 -4.731) 6.778 2.771 ( 2.441 5.718 8.391) 10.443 2.874 ( -0.367 1.642 0.664) 1.808 3.059 ( -3.082 -1.019 5.770) 6.621 3.233 ( 1.696 2.185 -4.076) 4.926 3.416 ( -3.931 -3.983 -1.858) 5.896 3.672 ( -2.159 -0.707 -1.241) 2.589 3.775 ( 0.229 -3.479 1.026) 3.634 4.020 ( 4.772 3.087 1.429) 5.861 5.137 ( -1.943 1.400 -5.431) 5.935 5.474 ( 0.973 -1.195 2.363) 2.821 5.608 ( 2.676 1.715 0.376) 3.201 5.667 ( -1.247 -1.359 4.221) 4.607 5.859 ( 2.657 -3.504 0.242) 4.404 6.096 ( -3.538 1.654 -3.814) 5.459 6.174 ( -2.763 3.786 1.348) 4.877 6.359 ( -2.121 -3.489 -6.121) 7.358 6.388 ( -1.560 0.350 -3.185) 3.563 6.764 ( 2.123 -0.377 4.735) 5.203 7.093 ( -0.454 -0.465 2.373) 2.460 7.218 ( -0.545 -1.549 0.980) 1.912 7.263 ( 0.090 3.601 0.162) 3.606 7.542 ( -2.745 2.240 -0.441) 3.570 7.898 ( -0.978 -2.434 4.403) 5.126 8.669 ( 3.340 2.495 -2.973) 5.121 ======================= Grid point 69 (42/86) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( -10.293 1.348 -0.000) 10.381 0.616 ( -16.243 -1.259 -0.000) 16.292 1.000 ( -20.289 -0.643 -0.000) 20.299 2.308 ( 6.471 -1.048 0.000) 6.555 2.333 ( 4.700 2.117 0.000) 5.155 2.472 ( 0.228 0.237 0.000) 0.329 2.780 ( -2.841 0.460 -0.000) 2.878 3.033 ( -3.643 0.114 -0.000) 3.644 3.110 ( 3.295 -1.345 0.000) 3.559 3.144 ( 2.390 2.242 0.000) 3.277 3.335 ( 2.910 -0.800 0.000) 3.018 3.464 ( -5.605 0.180 -0.000) 5.608 3.749 ( -0.224 -0.982 -0.000) 1.008 4.308 ( 4.933 0.036 0.000) 4.934 4.957 ( -4.728 1.297 -0.000) 4.903 5.450 ( -1.853 -0.546 -0.000) 1.932 5.658 ( -3.105 1.895 -0.000) 3.637 5.730 ( 3.726 0.016 0.000) 3.726 5.891 ( 1.544 -3.640 0.000) 3.954 6.008 ( 0.141 2.409 -0.000) 2.413 6.168 ( -4.621 -2.521 -0.000) 5.264 6.225 ( 1.492 0.217 0.000) 1.507 6.251 ( 0.699 4.450 -0.000) 4.505 6.856 ( 1.347 -1.159 0.000) 1.777 7.081 ( -2.383 1.214 -0.000) 2.674 7.229 ( 2.007 -1.438 0.000) 2.469 7.298 ( -1.039 1.455 -0.000) 1.788 7.425 ( -1.426 -0.050 -0.000) 1.427 7.966 ( 2.068 -2.931 0.000) 3.587 8.792 ( 2.130 0.096 0.000) 2.132 ======================= Grid point 70 (43/86) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( -0.000 -0.000 18.277) 18.277 0.366 ( -0.000 -0.000 18.277) 18.277 0.819 ( -0.000 -0.000 40.772) 40.772 2.265 ( 0.000 0.000 -13.852) 13.852 2.265 ( 0.000 0.000 -13.852) 13.852 2.590 ( -0.000 -0.000 11.280) 11.280 2.802 ( -0.000 -0.000 6.770) 6.770 2.802 ( -0.000 -0.000 6.770) 6.770 3.149 ( 0.000 0.000 -6.849) 6.849 3.149 ( 0.000 0.000 -6.849) 6.849 3.363 ( 0.000 0.000 -3.475) 3.475 3.694 ( 0.000 0.000 -2.799) 2.799 3.985 ( 0.000 0.000 -1.167) 1.167 4.397 ( 0.000 0.000 -1.593) 1.593 4.953 ( -0.000 -0.000 9.305) 9.305 5.504 ( 0.000 0.000 -7.226) 7.226 5.504 ( 0.000 0.000 -7.226) 7.226 5.801 ( 0.000 0.000 -1.159) 1.159 5.845 ( 0.000 0.000 -2.994) 2.994 6.053 ( -0.000 -0.000 3.001) 3.001 6.053 ( -0.000 -0.000 3.001) 3.001 6.362 ( -0.000 -0.000 6.434) 6.434 6.362 ( -0.000 -0.000 6.434) 6.434 6.824 ( 0.000 0.000 -5.899) 5.899 7.048 ( -0.000 -0.000 3.174) 3.174 7.298 ( -0.000 -0.000 2.000) 2.000 7.298 ( -0.000 -0.000 2.000) 2.000 7.410 ( 0.000 0.000 -0.140) 0.140 8.351 ( -0.000 -0.000 0.383) 0.383 8.794 ( 0.000 0.000 -3.030) 3.030 ======================= Grid point 71 (44/86) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 1.375 -4.561 13.025) 13.869 0.973 ( 4.629 2.411 12.882) 13.900 1.716 ( 6.726 -0.943 20.438) 21.537 1.926 ( 0.715 2.180 -12.773) 12.978 2.083 ( 4.548 -0.717 -10.305) 11.287 2.730 ( -4.386 1.888 -4.538) 6.588 2.767 ( -4.208 -2.134 2.781) 5.477 2.823 ( -0.232 -0.150 -2.568) 2.583 3.056 ( -0.247 -0.881 3.234) 3.361 3.218 ( 6.303 1.008 3.505) 7.282 3.312 ( 1.683 0.298 -3.697) 4.074 3.661 ( 0.756 -0.166 -1.757) 1.920 3.761 ( -4.247 -0.156 3.348) 5.410 4.204 ( -5.969 -0.091 -4.714) 7.607 5.217 ( 1.602 -0.323 11.697) 11.810 5.368 ( 0.246 3.324 -4.671) 5.738 5.480 ( 3.086 -2.831 -6.268) 7.538 5.714 ( 0.247 -1.743 -1.042) 2.046 5.793 ( 0.354 3.324 -2.890) 4.419 6.107 ( -0.368 -3.646 1.995) 4.172 6.300 ( 2.308 1.277 4.187) 4.949 6.379 ( -2.764 1.111 6.606) 7.246 6.512 ( 0.325 -0.788 5.885) 5.946 6.652 ( -0.605 -0.072 -9.175) 9.196 7.114 ( -1.228 -0.600 1.548) 2.065 7.223 ( -2.927 -1.535 1.175) 3.508 7.315 ( -0.956 2.103 2.443) 3.362 7.484 ( 2.150 -0.294 2.419) 3.249 8.042 ( -9.874 1.064 3.852) 10.652 8.717 ( 0.619 -0.285 -5.029) 5.075 ======================= Grid point 72 (45/86) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -7.191 -3.185 -0.213) 7.867 1.079 ( -7.311 -0.843 5.811) 9.377 1.649 ( -2.925 -0.084 -11.514) 11.880 2.019 ( 4.128 -2.325 -3.142) 5.685 2.238 ( 2.905 4.339 -1.227) 5.364 2.409 ( 1.647 -3.138 -7.033) 7.876 2.872 ( 0.235 3.775 9.760) 10.468 2.913 ( 1.688 2.535 4.906) 5.775 3.030 ( -4.280 -1.798 4.311) 6.336 3.265 ( 1.257 1.058 -4.492) 4.783 3.360 ( -2.749 -1.488 -3.765) 4.894 3.674 ( -2.753 0.864 -1.348) 3.185 3.715 ( 0.616 -2.362 0.040) 2.442 4.056 ( 4.389 0.539 1.937) 4.828 5.190 ( -3.278 3.727 -4.107) 6.443 5.443 ( 1.772 -1.861 -0.683) 2.659 5.605 ( 0.683 -1.901 9.939) 10.143 5.686 ( 0.820 3.040 -3.404) 4.637 5.796 ( 1.829 -2.439 -0.376) 3.071 6.103 ( -0.721 -0.768 -1.776) 2.065 6.254 ( -5.760 2.640 4.850) 7.980 6.300 ( -1.311 -1.008 -9.616) 9.757 6.422 ( -1.431 2.758 -4.690) 5.626 6.733 ( 2.285 -2.473 4.694) 5.776 7.086 ( 0.091 -0.202 2.530) 2.539 7.186 ( -0.267 -1.526 -0.134) 1.555 7.322 ( -1.089 2.105 1.924) 3.053 7.558 ( -2.525 -0.756 -0.517) 2.686 7.866 ( -0.985 -0.871 4.382) 4.575 8.693 ( 3.198 -0.052 -3.506) 4.746 ======================= Grid point 78 (46/86) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 7.746 8.426 4.410) 12.266 0.994 ( 8.801 7.655 5.747) 13.003 1.375 ( 9.102 7.722 17.143) 20.890 2.164 ( -1.055 -4.771 -7.526) 8.973 2.290 ( -1.135 3.960 -5.986) 7.266 2.511 ( -0.491 -0.474 7.859) 7.889 2.770 ( -2.056 -0.638 -3.421) 4.042 2.869 ( -1.547 -2.666 -0.683) 3.157 3.077 ( -2.318 -0.357 -3.752) 4.425 3.254 ( 0.340 -1.073 -1.606) 1.961 3.299 ( 1.930 2.923 5.544) 6.558 3.615 ( 1.811 2.106 4.387) 5.192 3.784 ( 2.517 0.513 -1.551) 3.001 4.172 ( -5.224 -4.909 -2.806) 7.698 5.096 ( 1.946 5.066 5.453) 7.693 5.514 ( 1.844 -0.033 -3.369) 3.841 5.608 ( -0.531 -1.911 -2.071) 2.868 5.704 ( -2.361 1.524 -4.623) 5.410 5.826 ( 3.157 -1.735 0.038) 3.602 6.037 ( -3.186 1.409 2.485) 4.279 6.192 ( 1.462 -2.332 2.842) 3.956 6.346 ( 3.287 2.916 5.133) 6.757 6.368 ( -3.143 3.455 4.828) 6.718 6.791 ( -0.287 -2.911 -4.234) 5.146 7.125 ( -0.095 3.429 -0.039) 3.431 7.208 ( -0.171 -2.386 2.134) 3.205 7.235 ( -0.573 -1.153 -3.917) 4.123 7.427 ( -0.215 -0.553 2.911) 2.971 7.898 ( -0.046 -3.100 2.925) 4.262 8.734 ( -2.351 -2.045 -2.742) 4.151 ======================= Grid point 79 (47/86) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -0.604 3.866 -1.056) 4.052 1.218 ( 1.594 11.107 -2.261) 11.446 1.765 ( 2.758 -0.196 1.336) 3.071 1.959 ( -3.641 -4.108 -4.857) 7.329 2.307 ( 0.291 4.864 3.333) 5.904 2.567 ( -0.231 0.359 -3.739) 3.763 2.678 ( 0.857 0.282 7.132) 7.188 2.854 ( -1.080 -3.136 1.431) 3.612 2.980 ( 1.700 0.902 -2.424) 3.095 3.232 ( -1.517 -3.632 1.637) 4.263 3.498 ( 0.329 4.446 -1.188) 4.613 3.721 ( 1.128 2.222 0.605) 2.564 3.791 ( -1.322 2.197 -2.299) 3.444 3.938 ( 0.350 -4.501 0.865) 4.596 5.293 ( 0.728 1.793 7.527) 7.772 5.408 ( -2.802 1.066 -2.090) 3.655 5.531 ( 2.432 -0.539 -6.222) 6.702 5.674 ( -1.025 -3.481 3.550) 5.076 5.859 ( 0.126 0.973 -3.319) 3.461 6.069 ( 2.957 -1.325 1.529) 3.583 6.163 ( -2.739 0.485 -0.462) 2.820 6.421 ( 1.119 -2.583 4.428) 5.247 6.534 ( -0.457 3.662 -0.181) 3.695 6.674 ( 0.138 0.435 -2.728) 2.766 7.068 ( 1.265 0.590 -0.635) 1.533 7.193 ( 0.086 -2.382 -0.983) 2.579 7.240 ( -1.492 0.263 1.293) 1.992 7.480 ( 0.229 -3.621 -0.805) 3.717 7.934 ( -0.762 6.693 -0.405) 6.749 8.616 ( 0.247 -5.854 0.008) 5.859 ======================= Grid point 82 (48/86) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 16.435 6.132 0.000) 17.541 0.908 ( 0.877 13.243 -0.000) 13.272 1.313 ( 0.785 10.847 -0.000) 10.875 2.133 ( -1.627 -8.808 0.000) 8.957 2.326 ( 3.883 -1.729 0.000) 4.251 2.418 ( -0.488 -4.265 0.000) 4.293 2.834 ( -2.618 6.410 -0.000) 6.924 3.028 ( -3.494 0.090 -0.000) 3.496 3.140 ( 0.389 -0.859 0.000) 0.943 3.193 ( 4.990 4.849 0.000) 6.958 3.236 ( -1.687 -3.235 -0.000) 3.648 3.602 ( 2.406 5.371 0.000) 5.885 3.730 ( 1.222 -1.983 0.000) 2.330 4.173 ( -2.708 -5.861 -0.000) 6.457 5.126 ( 3.517 6.798 0.000) 7.654 5.436 ( -0.299 -3.210 0.000) 3.223 5.693 ( 0.129 0.217 0.000) 0.252 5.739 ( -1.645 -3.215 -0.000) 3.611 5.808 ( 2.090 2.180 0.000) 3.020 6.056 ( 1.405 0.554 0.000) 1.510 6.144 ( -2.727 0.246 -0.000) 2.738 6.276 ( 2.095 3.390 0.000) 3.985 6.365 ( 4.363 2.515 0.000) 5.036 6.784 ( -2.195 -3.309 -0.000) 3.971 7.142 ( 2.116 0.423 0.000) 2.158 7.152 ( -2.125 -2.019 -0.000) 2.931 7.346 ( 0.340 1.998 -0.000) 2.027 7.436 ( -4.049 2.355 -0.000) 4.684 7.862 ( -2.293 0.607 -0.000) 2.372 8.728 ( -0.808 -4.170 0.000) 4.248 ======================= Grid point 83 (49/86) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 6.268 4.426 0.926) 7.729 1.249 ( 4.486 3.647 2.693) 6.378 1.619 ( 5.235 3.694 8.887) 10.955 1.999 ( -3.691 -6.862 -1.629) 7.960 2.385 ( 0.020 6.455 0.345) 6.464 2.514 ( 2.313 -1.400 4.800) 5.509 2.747 ( -3.566 2.598 -7.297) 8.528 2.788 ( -1.080 -1.980 1.161) 2.537 3.058 ( 1.015 -0.230 -3.223) 3.387 3.155 ( -2.953 -1.817 1.283) 3.697 3.494 ( 6.175 5.028 2.243) 8.273 3.723 ( 2.151 3.497 1.045) 4.237 3.822 ( 1.894 -1.232 -0.416) 2.298 3.955 ( -6.368 -5.504 -2.400) 8.752 5.236 ( 0.488 6.500 3.395) 7.350 5.490 ( 0.104 -5.536 3.226) 6.408 5.560 ( -0.904 0.829 -6.537) 6.651 5.656 ( -1.556 -2.035 -4.134) 4.864 5.876 ( 2.903 0.495 -1.352) 3.240 6.002 ( -2.942 0.730 1.841) 3.547 6.225 ( 4.474 -0.615 -1.066) 4.640 6.361 ( -4.947 3.498 1.470) 6.235 6.480 ( 3.711 3.456 5.599) 7.554 6.702 ( -1.008 -4.263 -0.319) 4.392 7.114 ( -1.055 -2.068 1.053) 2.550 7.167 ( -2.589 -0.400 -3.932) 4.725 7.257 ( 2.696 0.931 -0.751) 2.949 7.384 ( -1.286 -1.935 3.490) 4.193 7.989 ( 6.715 5.711 1.154) 8.891 8.587 ( -5.769 -5.482 -1.864) 8.174 ======================= Grid point 84 (50/86) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -2.967 3.727 -2.952) 5.604 1.311 ( -2.954 1.492 -3.215) 4.614 1.766 ( -2.596 0.258 -4.192) 4.938 1.918 ( 3.562 -0.726 6.798) 7.709 2.351 ( -6.335 6.246 4.634) 10.031 2.570 ( -1.126 1.455 1.684) 2.494 2.707 ( 0.513 -1.872 -6.566) 6.847 2.797 ( 4.813 -3.276 0.573) 5.850 3.003 ( -1.716 -0.047 1.253) 2.125 3.186 ( 3.347 -1.869 -1.741) 4.211 3.544 ( -4.524 4.312 -2.865) 6.875 3.739 ( -2.567 1.616 -0.443) 3.065 3.806 ( -0.221 1.595 1.296) 2.067 3.906 ( 4.676 -5.174 2.138) 7.294 5.324 ( -2.956 1.543 -3.131) 4.574 5.398 ( 0.018 3.318 5.285) 6.240 5.540 ( 0.460 -3.634 2.018) 4.182 5.618 ( 3.357 -1.619 -3.005) 4.788 5.867 ( -1.191 0.900 0.055) 1.494 6.052 ( 1.088 -2.678 -3.276) 4.369 6.191 ( 0.004 2.110 2.551) 3.310 6.385 ( 1.088 -2.319 -1.355) 2.897 6.574 ( -2.494 2.750 -3.241) 4.928 6.679 ( 0.266 -0.361 2.644) 2.682 7.089 ( -0.220 -1.930 2.677) 3.308 7.141 ( 2.616 -0.864 -0.938) 2.910 7.257 ( -1.081 1.622 -0.657) 2.057 7.434 ( 2.209 -2.355 -1.434) 3.533 8.037 ( -4.735 5.324 -4.064) 8.203 8.531 ( 4.473 -4.750 3.851) 7.576 ======================= Grid point 86 (51/86) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 11.500 3.910 0.000) 12.146 1.161 ( 1.741 10.340 -0.000) 10.486 1.465 ( 3.008 3.187 0.000) 4.382 1.914 ( -2.928 -8.519 -0.000) 9.009 2.317 ( 1.811 -7.362 0.000) 7.581 2.405 ( 5.028 0.481 0.000) 5.051 2.900 ( -5.126 5.061 -0.000) 7.203 2.966 ( -4.609 1.334 -0.000) 4.798 3.129 ( -0.829 0.353 -0.000) 0.901 3.135 ( -1.561 -0.770 -0.000) 1.741 3.428 ( 7.405 5.371 0.000) 9.148 3.725 ( 2.663 -2.541 0.000) 3.681 3.736 ( 2.417 2.566 0.000) 3.525 3.994 ( -4.908 -4.375 -0.000) 6.574 5.316 ( 2.753 5.685 0.000) 6.316 5.320 ( -0.891 -6.694 0.000) 6.753 5.618 ( -1.554 -3.766 -0.000) 4.074 5.737 ( -0.224 3.931 -0.000) 3.937 5.901 ( 2.035 1.365 0.000) 2.451 6.053 ( -2.724 -0.005 -0.000) 2.724 6.121 ( 2.166 -1.774 0.000) 2.800 6.419 ( 3.578 5.338 0.000) 6.426 6.486 ( 0.734 3.685 -0.000) 3.758 6.638 ( -3.871 -4.723 -0.000) 6.107 7.091 ( -1.301 -0.113 -0.000) 1.306 7.154 ( 1.615 -3.707 0.000) 4.044 7.363 ( -6.287 2.705 -0.000) 6.844 7.386 ( -0.865 2.610 -0.000) 2.749 7.985 ( 5.655 7.683 0.000) 9.540 8.576 ( -4.106 -7.047 -0.000) 8.156 ======================= Grid point 87 (52/86) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -1.603 -3.692 0.516) 4.058 1.265 ( 1.603 3.692 0.516) 4.058 1.793 ( -4.529 -5.451 3.573) 7.937 1.793 ( 4.529 5.451 3.573) 7.937 2.497 ( 3.168 -6.528 4.455) 8.515 2.497 ( -3.168 6.528 4.455) 8.515 2.743 ( 1.346 -3.108 -4.682) 5.779 2.743 ( -1.346 3.108 -4.682) 5.779 3.091 ( -0.496 -1.029 -0.947) 1.484 3.091 ( 0.496 1.029 -0.947) 1.484 3.719 ( -6.121 -5.681 -0.463) 8.364 3.719 ( 6.121 5.681 -0.463) 8.364 3.806 ( -0.004 -2.660 0.435) 2.696 3.806 ( 0.004 2.660 0.435) 2.696 5.365 ( 0.217 -6.735 2.907) 7.339 5.365 ( -0.217 6.735 2.907) 7.339 5.590 ( 1.450 -3.694 -5.447) 6.739 5.590 ( -1.450 3.694 -5.447) 6.739 5.946 ( -0.778 -2.034 -0.186) 2.185 5.946 ( 0.778 2.034 -0.186) 2.185 6.307 ( -1.708 -0.966 -0.788) 2.114 6.307 ( 1.708 0.966 -0.788) 2.114 6.604 ( -2.368 -2.890 3.929) 5.422 6.604 ( 2.368 2.890 3.929) 5.422 7.100 ( -0.647 -1.429 -1.421) 2.117 7.100 ( 0.647 1.429 -1.421) 2.117 7.324 ( -0.300 -2.355 1.075) 2.606 7.324 ( 0.300 2.355 1.075) 2.606 8.301 ( -7.981 -9.025 -0.512) 12.058 8.301 ( 7.981 9.025 -0.512) 12.058 ======================= Grid point 92 (53/86) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -1.413 1.019 -0.000) 1.742 1.351 ( -0.559 5.958 -0.000) 5.984 1.671 ( 11.183 3.739 0.000) 11.792 1.708 ( -3.529 -6.022 -0.000) 6.980 2.199 ( 3.606 -9.785 0.000) 10.429 2.532 ( 4.525 2.869 0.000) 5.358 2.778 ( -6.209 -3.909 -0.000) 7.337 2.900 ( -4.248 0.873 -0.000) 4.336 3.125 ( -0.612 0.857 -0.000) 1.053 3.147 ( -1.589 2.571 -0.000) 3.022 3.680 ( 7.448 3.322 0.000) 8.156 3.716 ( -2.880 -5.601 -0.000) 6.298 3.734 ( 1.989 0.544 0.000) 2.062 3.877 ( -2.791 1.224 -0.000) 3.048 5.181 ( 0.140 -6.112 0.000) 6.114 5.442 ( 1.560 3.390 0.000) 3.732 5.548 ( 0.221 -2.267 0.000) 2.278 5.808 ( -2.136 4.859 -0.000) 5.308 5.944 ( 0.521 0.796 0.000) 0.952 5.983 ( -2.690 -1.052 -0.000) 2.888 6.129 ( 3.804 -3.632 0.000) 5.259 6.454 ( -5.287 -0.610 -0.000) 5.322 6.534 ( -1.569 -2.454 -0.000) 2.913 6.604 ( 3.399 6.318 0.000) 7.175 7.104 ( 1.149 1.001 0.000) 1.524 7.110 ( -0.082 -0.093 -0.000) 0.123 7.316 ( -2.920 0.776 -0.000) 3.021 7.420 ( -1.951 3.998 -0.000) 4.449 8.298 ( 8.359 8.284 0.000) 11.769 8.299 ( -7.753 -8.689 -0.000) 11.644 ======================= Grid point 96 (54/86) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 10.508 2.347 3.252) 11.247 1.209 ( 0.916 5.669 8.837) 10.539 1.652 ( -0.646 -0.386 -9.026) 9.058 1.898 ( -1.583 -4.644 -7.956) 9.347 2.192 ( -2.018 -4.669 1.271) 5.243 2.402 ( 2.505 2.402 -8.645) 9.316 2.874 ( 1.707 -4.609 7.240) 8.751 2.944 ( -0.981 1.849 8.937) 9.179 3.078 ( -1.506 2.906 2.614) 4.189 3.251 ( 0.609 -1.393 -5.861) 6.055 3.403 ( 3.513 -0.129 0.698) 3.584 3.687 ( 0.057 -0.250 0.492) 0.555 3.717 ( 0.581 -0.044 -1.085) 1.232 4.020 ( -1.638 2.083 -1.272) 2.939 5.296 ( -0.990 -1.603 -2.521) 3.147 5.362 ( 1.981 -0.402 -5.386) 5.753 5.531 ( -2.099 -1.377 9.606) 9.928 5.734 ( 1.992 -1.541 3.372) 4.209 5.789 ( 1.980 1.646 -1.388) 2.925 6.077 ( -1.296 0.142 0.906) 1.588 6.265 ( -2.859 1.734 -6.856) 7.628 6.460 ( 3.019 4.837 1.237) 5.835 6.501 ( 3.585 0.607 -2.574) 4.455 6.617 ( -3.765 -2.909 3.433) 5.867 7.088 ( -0.658 1.672 1.654) 2.442 7.164 ( -1.693 0.439 -1.062) 2.047 7.375 ( -0.142 1.771 3.975) 4.354 7.522 ( -2.732 -0.498 -0.515) 2.824 7.987 ( 2.682 7.682 5.703) 9.936 8.597 ( -3.190 -3.266 -5.954) 7.503 ======================= Grid point 97 (55/86) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -7.242 -0.168 -0.000) 7.244 1.252 ( -8.212 -8.400 -0.000) 11.747 1.548 ( -4.554 -3.396 -0.000) 5.680 1.966 ( 10.333 3.597 0.000) 10.941 2.128 ( 5.121 -4.955 0.000) 7.126 2.544 ( -3.928 -3.934 -0.000) 5.559 2.745 ( 5.798 4.577 0.000) 7.387 2.843 ( -3.630 1.212 -0.000) 3.828 3.135 ( -2.453 0.731 -0.000) 2.560 3.149 ( 0.810 1.501 0.000) 1.705 3.497 ( -6.769 -5.796 -0.000) 8.911 3.684 ( -1.383 -2.068 -0.000) 2.487 3.848 ( -0.314 -1.946 0.000) 1.971 3.953 ( 7.204 5.205 0.000) 8.888 5.092 ( -0.556 -3.026 0.000) 3.076 5.512 ( 0.575 -0.492 0.000) 0.757 5.550 ( 2.899 1.600 0.000) 3.311 5.812 ( -2.871 0.170 -0.000) 2.876 5.932 ( -1.114 -0.147 -0.000) 1.123 5.957 ( -0.422 0.706 -0.000) 0.822 6.136 ( 2.904 -1.983 0.000) 3.517 6.357 ( -5.120 -0.063 -0.000) 5.121 6.400 ( -3.019 -4.566 -0.000) 5.473 6.774 ( 2.733 4.195 0.000) 5.006 7.135 ( 1.151 -0.941 0.000) 1.487 7.165 ( 0.224 4.569 -0.000) 4.574 7.270 ( -0.825 -1.478 -0.000) 1.692 7.465 ( -2.946 4.747 -0.000) 5.587 8.011 ( -6.095 -4.554 -0.000) 7.608 8.572 ( 6.728 4.204 0.000) 7.933 ======================= Grid point 100 (56/86) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 5.630 0.043 9.237) 10.818 1.300 ( 3.539 -2.205 8.324) 9.310 1.677 ( 3.561 1.171 -9.310) 10.036 1.771 ( -0.982 -4.880 -10.472) 11.595 2.080 ( -1.813 -0.832 0.262) 2.012 2.531 ( 3.162 4.127 -1.656) 5.456 2.767 ( -2.601 -5.411 -1.316) 6.146 2.928 ( -2.402 0.617 5.888) 6.389 3.089 ( -0.745 1.463 2.114) 2.676 3.231 ( 0.181 -1.822 -2.525) 3.119 3.470 ( 5.260 -3.201 6.343) 8.840 3.669 ( 2.679 -2.996 -3.452) 5.298 3.755 ( -0.537 3.407 2.400) 4.202 4.022 ( -4.750 3.064 -4.252) 7.073 5.182 ( -2.064 -2.180 -5.543) 6.304 5.447 ( 1.657 2.260 2.262) 3.601 5.494 ( 1.031 -1.726 1.410) 2.455 5.723 ( 0.432 -1.453 7.802) 7.948 5.830 ( 1.823 -2.172 -0.571) 2.893 6.108 ( 0.116 3.590 1.038) 3.739 6.249 ( -2.823 2.656 -9.898) 10.630 6.474 ( -2.278 -1.053 4.346) 5.018 6.494 ( -0.417 -4.853 -1.226) 5.023 6.637 ( 2.730 3.501 0.907) 4.532 7.133 ( -2.077 1.775 -0.504) 2.778 7.150 ( 0.615 3.262 0.725) 3.397 7.349 ( -3.708 -0.476 3.631) 5.212 7.510 ( 0.417 1.627 0.041) 1.680 8.119 ( -2.707 1.211 9.105) 9.576 8.510 ( -1.050 2.083 -8.709) 9.016 ======================= Grid point 101 (57/86) ======================= q-point: ( 0.12 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -10.331 -17.010 -0.000) 19.901 0.969 ( -13.868 -2.572 -0.000) 14.105 1.342 ( -11.593 -2.337 -0.000) 11.826 2.181 ( 8.082 0.173 0.000) 8.084 2.197 ( 5.182 0.847 0.000) 5.251 2.458 ( 0.795 -1.403 0.000) 1.612 2.806 ( -3.417 2.086 -0.000) 4.003 2.972 ( 4.760 6.408 0.000) 7.983 3.107 ( -0.387 -0.176 -0.000) 0.425 3.168 ( -3.035 -1.857 -0.000) 3.559 3.301 ( -0.836 -1.938 -0.000) 2.110 3.585 ( -4.546 -1.764 -0.000) 4.876 3.793 ( 0.111 -3.134 0.000) 3.136 4.167 ( 6.380 2.987 0.000) 7.045 5.026 ( -3.303 -0.143 -0.000) 3.306 5.494 ( 0.477 -2.099 0.000) 2.153 5.650 ( 2.732 1.956 0.000) 3.360 5.729 ( -3.008 -1.945 -0.000) 3.582 5.917 ( 1.077 -1.813 0.000) 2.109 5.969 ( -0.315 1.567 -0.000) 1.599 6.172 ( 1.110 1.790 0.000) 2.106 6.238 ( -2.078 -2.043 -0.000) 2.914 6.294 ( -3.941 -1.463 -0.000) 4.203 6.851 ( 1.572 -0.334 0.000) 1.607 7.111 ( -1.250 -0.746 -0.000) 1.456 7.230 ( 0.783 -1.143 0.000) 1.386 7.261 ( -0.216 3.274 -0.000) 3.281 7.459 ( -3.490 1.666 -0.000) 3.867 7.940 ( 0.305 1.362 0.000) 1.396 8.723 ( 4.203 0.960 0.000) 4.311 ======================= Grid point 103 (58/86) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 8.983 0.962 14.226) 16.852 0.879 ( 2.877 -11.069 13.179) 17.450 1.618 ( 1.901 -1.827 27.251) 27.379 1.971 ( -0.897 -1.353 -14.490) 14.580 2.001 ( 2.679 -0.838 -12.079) 12.401 2.759 ( -4.475 3.435 -7.764) 9.597 2.798 ( -0.982 1.912 10.768) 10.980 2.865 ( 0.025 0.098 -6.123) 6.123 3.056 ( 1.587 0.173 0.764) 1.770 3.140 ( 3.502 -4.788 4.755) 7.603 3.290 ( 0.926 -1.427 -5.280) 5.547 3.654 ( 1.783 -1.781 -4.356) 5.033 3.823 ( -5.139 5.393 4.224) 8.564 4.270 ( -3.323 3.431 -4.377) 6.478 5.202 ( 0.334 -0.134 13.190) 13.195 5.352 ( -1.565 -1.512 -6.172) 6.545 5.459 ( 5.031 -2.444 -6.395) 8.496 5.710 ( -0.834 3.170 -1.553) 3.627 5.787 ( -1.064 -2.683 -1.653) 3.326 6.117 ( 1.703 2.524 2.760) 4.109 6.254 ( 3.660 -6.012 2.047) 7.330 6.434 ( -3.777 2.085 7.840) 8.949 6.485 ( 0.317 1.420 4.373) 4.608 6.669 ( 0.635 -0.652 -8.995) 9.041 7.127 ( 0.154 0.144 3.151) 3.158 7.256 ( -1.958 4.244 0.728) 4.730 7.326 ( -2.316 -0.366 3.116) 3.900 7.458 ( 1.522 -1.134 1.814) 2.625 8.174 ( -7.536 6.578 5.161) 11.256 8.697 ( -0.538 0.876 -5.632) 5.725 ======================= Grid point 104 (59/86) ======================= q-point: ( 0.12 0.62 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -3.154 -12.352 6.183) 14.169 1.208 ( -3.910 -2.084 9.516) 10.496 1.682 ( -0.569 -1.217 -9.339) 9.435 1.882 ( 9.488 2.248 -8.163) 12.716 2.112 ( 1.286 3.609 -1.486) 4.109 2.546 ( -3.686 -6.148 -3.272) 7.880 2.713 ( 2.907 4.999 2.032) 6.129 2.902 ( -2.086 1.444 4.368) 5.051 3.108 ( -1.337 0.527 3.170) 3.481 3.208 ( 0.924 0.206 -3.037) 3.181 3.448 ( 0.837 -4.519 2.388) 5.179 3.687 ( 1.328 -0.557 -1.467) 2.056 3.774 ( -0.607 -1.605 3.485) 3.884 3.986 ( -1.988 2.669 -4.059) 5.249 5.163 ( -0.916 2.348 -4.650) 5.289 5.462 ( 0.455 -1.912 1.689) 2.591 5.546 ( 3.143 2.133 1.281) 4.009 5.689 ( -0.692 -1.754 5.788) 6.087 5.810 ( 2.170 -3.166 -0.617) 3.887 6.139 ( -1.697 0.619 -1.738) 2.506 6.269 ( -5.007 6.297 -3.655) 8.836 6.383 ( -0.358 -5.212 -5.205) 7.375 6.420 ( -1.958 0.420 1.598) 2.562 6.719 ( 2.384 -0.205 3.748) 4.447 7.108 ( -1.126 -0.357 0.727) 1.387 7.238 ( -1.204 0.632 1.721) 2.193 7.271 ( -1.354 2.300 1.241) 2.944 7.563 ( 0.587 1.774 1.134) 2.186 7.972 ( -6.504 -2.404 6.369) 9.415 8.607 ( 2.806 2.934 -5.870) 7.137 ======================= Grid point 105 (60/86) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -10.768 -1.461 -0.000) 10.867 0.923 ( -14.885 -1.964 -0.000) 15.014 1.314 ( -12.027 -0.704 -0.000) 12.048 2.163 ( 8.194 -1.495 0.000) 8.329 2.248 ( 3.927 3.816 0.000) 5.476 2.435 ( 3.477 -1.050 0.000) 3.632 2.850 ( -4.406 1.507 -0.000) 4.657 3.065 ( 1.907 1.095 0.000) 2.199 3.108 ( 0.759 1.547 0.000) 1.723 3.131 ( -6.109 -0.164 -0.000) 6.111 3.275 ( 2.958 -1.492 0.000) 3.313 3.572 ( -5.315 0.487 -0.000) 5.337 3.738 ( 1.246 -1.939 0.000) 2.305 4.198 ( 6.137 0.189 0.000) 6.140 5.058 ( -5.313 3.029 -0.000) 6.116 5.455 ( 1.346 -1.677 0.000) 2.150 5.680 ( 1.620 1.140 0.000) 1.981 5.723 ( -3.418 1.415 -0.000) 3.700 5.844 ( 3.179 -4.260 0.000) 5.315 6.014 ( -0.811 2.600 -0.000) 2.723 6.195 ( 0.515 -2.196 0.000) 2.256 6.260 ( -1.767 5.831 -0.000) 6.093 6.268 ( -4.728 -1.105 -0.000) 4.855 6.824 ( 1.964 -1.970 0.000) 2.782 7.114 ( -0.811 0.856 -0.000) 1.179 7.194 ( 1.373 -2.114 0.000) 2.521 7.321 ( -1.283 2.295 -0.000) 2.629 7.475 ( -3.739 -0.230 -0.000) 3.746 7.927 ( 1.576 -2.891 0.000) 3.293 8.733 ( 3.930 0.157 0.000) 3.934 ======================= Grid point 107 (61/86) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.288 -3.381 15.488) 15.856 0.824 ( 9.515 2.743 14.565) 17.612 1.605 ( 3.432 -0.012 31.703) 31.888 1.950 ( -1.833 0.276 -15.352) 15.463 2.004 ( 3.194 -0.188 -13.605) 13.976 2.801 ( -2.917 0.642 1.412) 3.303 2.834 ( -0.967 -1.848 -6.320) 6.655 2.842 ( -2.694 1.296 2.955) 4.204 3.047 ( 0.753 -1.008 0.943) 1.572 3.096 ( 5.408 0.712 3.186) 6.318 3.277 ( 1.782 0.200 -6.581) 6.820 3.634 ( 1.554 0.007 -4.536) 4.795 3.885 ( -7.194 -0.086 2.876) 7.748 4.303 ( -3.907 -0.044 -4.356) 5.852 5.203 ( -0.158 -0.081 14.892) 14.893 5.361 ( 0.374 2.392 -6.123) 6.584 5.406 ( 4.054 -2.183 -6.860) 8.262 5.738 ( -2.357 -2.036 -1.583) 3.494 5.781 ( 0.672 2.633 -2.856) 3.942 6.115 ( -0.344 -2.397 3.007) 3.861 6.200 ( 6.342 1.645 2.496) 7.011 6.455 ( -3.750 0.597 6.528) 7.553 6.503 ( 0.472 -0.652 6.658) 6.706 6.658 ( 0.227 0.036 -10.600) 10.602 7.127 ( -0.309 -0.070 3.819) 3.832 7.293 ( -3.845 -1.395 1.410) 4.326 7.336 ( -1.072 1.610 2.868) 3.459 7.441 ( 2.392 -0.238 1.262) 2.715 8.250 ( -10.331 0.319 4.022) 11.091 8.709 ( 0.090 -0.124 -5.408) 5.410 ======================= Grid point 108 (62/86) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -4.188 -4.938 4.904) 8.122 1.200 ( -4.822 0.195 10.031) 11.132 1.665 ( 0.429 -0.685 -8.769) 8.806 1.907 ( 7.637 0.473 -8.885) 11.726 2.190 ( 1.589 3.099 2.326) 4.188 2.426 ( -3.302 -5.037 -9.524) 11.269 2.812 ( 4.048 4.505 7.121) 9.348 2.936 ( -2.177 1.624 7.254) 7.746 3.100 ( -2.215 -0.961 2.901) 3.774 3.227 ( 2.487 1.523 -6.216) 6.866 3.384 ( 0.812 -1.567 0.799) 1.937 3.684 ( 2.240 0.154 -0.515) 2.304 3.735 ( -3.195 -2.035 1.355) 4.023 4.025 ( -1.652 1.057 -2.401) 3.100 5.236 ( -1.542 4.674 -3.060) 5.795 5.401 ( 2.591 -3.700 -3.492) 5.710 5.573 ( 1.912 -1.022 11.879) 12.075 5.681 ( -0.031 2.077 -2.038) 2.910 5.773 ( 0.596 -0.509 0.071) 0.787 6.119 ( -0.946 -2.388 -0.127) 2.572 6.311 ( -0.435 -2.384 -7.411) 7.797 6.386 ( -6.059 5.190 -0.790) 8.017 6.438 ( -0.523 1.927 -0.293) 2.018 6.686 ( 2.462 -2.935 4.151) 5.649 7.099 ( -1.427 -0.534 1.283) 1.992 7.205 ( -1.724 -2.275 0.749) 2.951 7.343 ( -1.124 3.194 2.265) 4.074 7.567 ( 1.338 -1.339 1.247) 2.266 7.956 ( -7.874 0.550 5.627) 9.694 8.633 ( 2.733 -0.337 -5.952) 6.558 ======================= Grid point 119 (63/86) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -0.317 5.134 -0.327) 5.155 1.326 ( 0.504 0.213 -0.744) 0.923 1.783 ( 0.917 2.115 0.984) 2.506 1.894 ( -1.019 -2.853 -2.537) 3.952 2.430 ( 0.029 7.766 1.026) 7.833 2.596 ( -0.474 2.369 -1.327) 2.756 2.673 ( 1.027 -0.979 4.478) 4.697 2.752 ( -0.755 -6.775 -1.073) 6.901 3.016 ( 0.691 2.573 -1.452) 3.034 3.156 ( -0.580 -4.086 1.154) 4.285 3.597 ( 0.052 5.665 -0.691) 5.707 3.769 ( 0.981 2.401 0.516) 2.645 3.814 ( -2.423 -0.849 -0.682) 2.656 3.841 ( 1.461 -4.381 0.134) 4.620 5.347 ( 0.616 3.652 5.180) 6.367 5.436 ( -2.689 2.003 -1.723) 3.770 5.498 ( 2.714 -2.830 -5.165) 6.484 5.590 ( -0.794 -4.924 2.472) 5.567 5.885 ( 0.111 2.196 -1.287) 2.548 6.022 ( 0.403 -3.505 1.311) 3.764 6.212 ( -0.716 4.088 -1.300) 4.349 6.365 ( 0.500 -3.107 2.336) 3.920 6.603 ( -0.072 3.148 -0.631) 3.211 6.673 ( 0.039 -0.513 -0.359) 0.627 7.074 ( 0.610 0.112 -0.362) 0.718 7.126 ( -0.538 -3.369 0.164) 3.416 7.276 ( -0.135 2.692 -0.121) 2.698 7.407 ( 0.049 -3.794 -0.208) 3.800 8.098 ( -0.194 9.762 -0.168) 9.765 8.477 ( 0.111 -8.381 0.070) 8.382 ======================= Grid point 122 (64/86) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 12.840 6.018 0.000) 14.181 1.152 ( -0.669 11.440 -0.000) 11.460 1.458 ( -1.048 4.779 -0.000) 4.892 1.964 ( -2.186 -8.220 -0.000) 8.506 2.298 ( 5.757 -0.798 0.000) 5.812 2.309 ( -1.068 -6.514 0.000) 6.601 2.968 ( -1.211 6.064 -0.000) 6.183 3.039 ( -2.489 0.466 -0.000) 2.532 3.126 ( 1.285 -0.656 0.000) 1.443 3.170 ( -1.719 -3.104 -0.000) 3.548 3.304 ( 4.416 6.139 0.000) 7.562 3.690 ( 2.130 3.132 0.000) 3.788 3.690 ( 0.479 -1.638 0.000) 1.706 4.064 ( -2.255 -4.905 -0.000) 5.398 5.243 ( 4.587 4.927 0.000) 6.732 5.353 ( -2.498 -4.889 -0.000) 5.490 5.670 ( -3.742 -3.432 -0.000) 5.077 5.715 ( 2.341 1.854 0.000) 2.986 5.851 ( 2.873 2.045 0.000) 3.527 6.062 ( 0.888 -0.050 0.000) 0.889 6.139 ( -2.578 -0.673 -0.000) 2.664 6.366 ( 1.531 5.634 0.000) 5.838 6.427 ( 4.762 3.521 0.000) 5.923 6.717 ( -3.801 -3.439 -0.000) 5.126 7.126 ( 1.066 -1.546 0.000) 1.878 7.131 ( -2.615 0.042 -0.000) 2.615 7.386 ( 0.961 2.043 0.000) 2.258 7.487 ( -5.578 2.285 -0.000) 6.028 7.918 ( 1.264 5.319 0.000) 5.467 8.631 ( -1.624 -5.701 -0.000) 5.927 ======================= Grid point 127 (65/86) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 9.690 3.587 0.000) 10.333 1.345 ( 0.665 7.807 -0.000) 7.835 1.510 ( 2.951 1.637 0.000) 3.375 1.773 ( -2.965 -6.174 -0.000) 6.849 2.157 ( 0.400 -8.117 0.000) 8.127 2.426 ( 5.902 2.198 0.000) 6.298 2.909 ( -6.481 -3.787 -0.000) 7.506 2.980 ( -3.873 0.084 -0.000) 3.874 3.131 ( 0.396 -0.359 0.000) 0.534 3.165 ( -0.067 2.734 -0.000) 2.735 3.528 ( 7.652 4.084 0.000) 8.673 3.702 ( 1.200 1.215 0.000) 1.708 3.723 ( 1.187 -4.063 0.000) 4.233 3.954 ( -4.104 0.247 -0.000) 4.111 5.197 ( -1.996 -5.413 -0.000) 5.769 5.395 ( 3.289 2.614 0.000) 4.201 5.563 ( -1.659 -2.045 -0.000) 2.634 5.815 ( 1.541 3.183 0.000) 3.536 5.925 ( 1.508 1.281 0.000) 1.979 6.039 ( -2.563 -1.337 -0.000) 2.891 6.085 ( 0.517 -1.101 0.000) 1.216 6.530 ( 0.637 0.174 0.000) 0.661 6.538 ( 3.248 6.519 0.000) 7.284 6.562 ( -4.451 -3.009 -0.000) 5.373 7.105 ( -1.311 1.232 -0.000) 1.798 7.109 ( 0.080 -0.110 0.000) 0.136 7.401 ( -5.450 0.873 -0.000) 5.520 7.441 ( -0.171 3.054 -0.000) 3.059 8.154 ( 6.093 9.319 0.000) 11.134 8.432 ( -5.738 -7.449 -0.000) 9.403 ======================= Grid point 131 (66/86) ======================= q-point: ( 0.19 -0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -3.075 1.193 -0.000) 3.299 1.380 ( -4.489 -4.760 -0.000) 6.542 1.612 ( -2.393 -3.891 -0.000) 4.568 1.736 ( 12.912 2.808 0.000) 13.214 2.054 ( 1.951 -3.176 0.000) 3.727 2.604 ( 2.705 3.013 0.000) 4.049 2.677 ( -3.324 -4.248 -0.000) 5.394 2.913 ( -3.522 0.817 -0.000) 3.615 3.136 ( 0.693 0.155 0.000) 0.710 3.182 ( -1.876 0.752 -0.000) 2.021 3.598 ( -2.788 -6.369 -0.000) 6.952 3.677 ( 2.787 -0.811 0.000) 2.903 3.825 ( 4.898 5.938 0.000) 7.698 3.876 ( -3.282 -1.539 -0.000) 3.625 5.101 ( -0.645 -1.693 -0.000) 1.812 5.488 ( 2.475 0.914 0.000) 2.638 5.516 ( 0.016 -0.529 0.000) 0.530 5.853 ( -0.221 -0.698 -0.000) 0.732 5.943 ( -1.378 -3.597 -0.000) 3.852 5.966 ( -0.076 1.508 -0.000) 1.510 6.119 ( -0.613 3.948 -0.000) 3.995 6.445 ( -3.858 -0.383 -0.000) 3.877 6.454 ( -2.500 -5.431 -0.000) 5.979 6.714 ( 3.265 4.391 0.000) 5.471 7.116 ( 0.435 0.232 0.000) 0.493 7.161 ( 0.201 4.745 -0.000) 4.749 7.311 ( -3.410 -1.151 -0.000) 3.599 7.504 ( -0.912 4.310 -0.000) 4.405 8.149 ( -7.869 -6.426 -0.000) 10.160 8.440 ( 6.525 6.150 0.000) 8.966 ======================= Grid point 134 (67/86) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 8.831 1.980 8.153) 12.181 1.261 ( 1.286 -1.705 11.615) 11.810 1.651 ( 0.156 0.640 -9.917) 9.939 1.772 ( 0.336 -6.789 -11.394) 13.267 2.150 ( -4.024 0.176 7.809) 8.787 2.484 ( 1.012 5.583 -8.663) 10.356 2.783 ( 0.919 -4.674 2.905) 5.579 2.970 ( -1.636 0.900 7.243) 7.480 3.100 ( -0.348 -0.280 0.822) 0.936 3.208 ( 1.983 -2.998 -6.429) 7.366 3.367 ( 4.443 -3.282 5.344) 7.686 3.626 ( 1.570 -4.185 -2.989) 5.377 3.788 ( -2.463 5.774 2.911) 6.920 4.091 ( -2.032 4.305 -4.461) 6.524 5.241 ( -3.912 -2.740 -4.752) 6.738 5.374 ( 5.207 0.365 -3.596) 6.338 5.511 ( -2.127 -0.369 10.206) 10.432 5.709 ( 0.997 -0.933 5.227) 5.403 5.797 ( 1.886 -1.008 -1.112) 2.410 6.105 ( -0.362 2.729 1.408) 3.092 6.284 ( -1.188 0.277 -10.104) 10.177 6.451 ( 2.250 -3.962 -1.009) 4.667 6.555 ( -1.511 1.165 2.772) 3.365 6.590 ( 0.417 1.764 2.515) 3.100 7.144 ( 0.109 3.494 1.386) 3.761 7.186 ( -3.208 2.148 -0.024) 3.861 7.401 ( -0.715 0.605 4.142) 4.246 7.503 ( -0.343 -1.199 -0.119) 1.252 8.149 ( -0.468 8.268 7.330) 11.060 8.555 ( -2.934 -0.760 -7.840) 8.405 ======================= Grid point 135 (68/86) ======================= q-point: ( 0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -10.087 -15.572 -0.000) 18.553 1.195 ( -9.013 -0.637 -0.000) 9.035 1.503 ( -5.459 -1.465 -0.000) 5.652 2.006 ( 10.163 0.627 0.000) 10.182 2.110 ( 3.394 2.393 0.000) 4.153 2.448 ( -0.590 -5.217 0.000) 5.250 2.875 ( 5.228 7.759 0.000) 9.356 2.877 ( -3.683 2.479 -0.000) 4.440 3.139 ( -2.316 -0.437 -0.000) 2.357 3.174 ( 1.621 1.007 0.000) 1.908 3.385 ( -6.267 -5.573 -0.000) 8.386 3.657 ( -2.625 -0.652 -0.000) 2.705 3.784 ( 0.125 -4.063 0.000) 4.065 4.038 ( 6.602 3.408 0.000) 7.429 5.083 ( -2.389 1.900 -0.000) 3.053 5.474 ( 1.329 -2.775 0.000) 3.076 5.599 ( 2.476 2.819 0.000) 3.752 5.795 ( -3.564 -0.847 -0.000) 3.663 5.872 ( 3.094 -5.316 0.000) 6.151 5.986 ( -1.160 2.195 -0.000) 2.483 6.188 ( -2.396 5.961 -0.000) 6.424 6.285 ( -2.503 -5.284 -0.000) 5.847 6.373 ( -4.035 -0.179 -0.000) 4.039 6.812 ( 2.438 -0.183 0.000) 2.445 7.119 ( 0.228 -0.581 0.000) 0.624 7.229 ( -0.827 -1.549 -0.000) 1.756 7.268 ( -0.436 4.319 -0.000) 4.341 7.536 ( -3.568 2.378 -0.000) 4.288 7.956 ( -2.619 -1.659 -0.000) 3.101 8.629 ( 5.304 1.744 0.000) 5.584 ======================= Grid point 138 (69/86) ======================= q-point: ( 0.19 0.56 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -0.406 -9.739 9.976) 13.947 1.208 ( 5.011 -0.678 11.562) 12.620 1.669 ( 1.256 -1.512 -11.513) 11.679 1.737 ( 4.134 1.302 -11.258) 12.063 2.122 ( -2.212 3.788 6.497) 7.839 2.599 ( -0.852 -0.283 2.305) 2.474 2.680 ( -0.091 -0.792 -8.066) 8.105 2.946 ( -2.344 1.439 5.879) 6.491 3.107 ( 1.046 0.639 -0.525) 1.333 3.186 ( 1.654 -2.386 -2.969) 4.153 3.392 ( 4.564 -4.275 6.143) 8.766 3.624 ( 4.098 -1.506 -3.586) 5.650 3.819 ( -3.699 2.373 4.771) 6.486 4.071 ( -5.510 2.002 -6.411) 8.687 5.180 ( -1.117 2.110 -4.192) 4.824 5.432 ( 3.225 -4.141 -3.483) 6.300 5.511 ( -0.038 3.544 9.269) 9.923 5.695 ( -0.174 -1.453 4.468) 4.702 5.778 ( 1.239 -2.317 0.044) 2.628 6.167 ( -0.967 1.193 -0.228) 1.552 6.307 ( 1.382 3.072 -6.494) 7.316 6.380 ( 0.259 -4.460 -6.164) 7.613 6.483 ( -4.289 0.942 5.087) 6.720 6.673 ( 2.355 0.016 2.722) 3.599 7.140 ( -2.194 0.131 0.445) 2.242 7.251 ( -0.433 4.863 1.416) 5.084 7.324 ( -3.555 -1.489 2.351) 4.515 7.533 ( 2.157 0.554 1.463) 2.664 8.129 ( -8.928 0.472 7.323) 11.557 8.568 ( 1.080 2.889 -7.445) 8.059 ======================= Grid point 139 (70/86) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -9.699 -4.323 -0.000) 10.619 1.175 ( -10.628 -1.380 -0.000) 10.718 1.481 ( -5.630 -1.064 -0.000) 5.730 1.998 ( 8.816 -1.216 0.000) 8.900 2.190 ( 1.751 5.207 0.000) 5.493 2.358 ( 3.624 -3.799 0.000) 5.250 2.939 ( -4.425 3.417 -0.000) 5.591 3.013 ( 3.363 5.508 0.000) 6.453 3.120 ( -1.374 -1.161 -0.000) 1.798 3.185 ( 2.610 0.110 0.000) 2.612 3.295 ( -6.303 -3.082 -0.000) 7.017 3.659 ( -3.289 0.875 -0.000) 3.404 3.713 ( 0.643 -2.772 0.000) 2.846 4.079 ( 5.752 0.723 0.000) 5.797 5.150 ( -3.897 4.580 -0.000) 6.014 5.412 ( 2.788 -3.350 0.000) 4.358 5.658 ( 0.603 3.182 -0.000) 3.239 5.759 ( 2.308 -5.074 0.000) 5.574 5.805 ( -1.999 1.272 -0.000) 2.369 6.033 ( -0.877 2.226 -0.000) 2.392 6.195 ( -0.433 -3.645 0.000) 3.670 6.315 ( -3.546 6.495 -0.000) 7.400 6.362 ( -4.945 -0.694 -0.000) 4.993 6.780 ( 2.497 -2.688 0.000) 3.669 7.114 ( 0.451 0.156 0.000) 0.477 7.184 ( -0.507 -2.632 0.000) 2.680 7.346 ( -1.228 3.171 -0.000) 3.400 7.552 ( -3.333 -0.984 -0.000) 3.476 7.926 ( -2.258 -1.487 -0.000) 2.703 8.645 ( 4.903 0.038 0.000) 4.903 ======================= Grid point 141 (71/86) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -0.000 -0.000 16.064) 16.064 0.706 ( -0.000 -0.000 16.064) 16.064 1.577 ( -0.000 -0.000 36.181) 36.181 1.971 ( 0.000 0.000 -15.443) 15.443 1.971 ( 0.000 0.000 -15.443) 15.443 2.842 ( 0.000 0.000 -5.799) 5.799 2.842 ( 0.000 0.000 -5.799) 5.799 2.863 ( -0.000 -0.000 15.249) 15.249 3.039 ( 0.000 0.000 -0.686) 0.686 3.039 ( 0.000 0.000 -0.686) 0.686 3.256 ( 0.000 0.000 -7.658) 7.658 3.617 ( 0.000 0.000 -5.020) 5.020 3.970 ( -0.000 -0.000 0.012) 0.012 4.343 ( 0.000 0.000 -4.096) 4.096 5.210 ( -0.000 -0.000 16.552) 16.552 5.357 ( 0.000 0.000 -7.021) 7.021 5.357 ( 0.000 0.000 -7.021) 7.021 5.771 ( 0.000 0.000 -1.782) 1.782 5.776 ( 0.000 0.000 -3.552) 3.552 6.119 ( -0.000 -0.000 3.358) 3.358 6.119 ( -0.000 -0.000 3.358) 3.358 6.498 ( -0.000 -0.000 6.605) 6.605 6.498 ( -0.000 -0.000 6.605) 6.605 6.651 ( 0.000 0.000 -11.735) 11.735 7.129 ( -0.000 -0.000 4.837) 4.837 7.348 ( -0.000 -0.000 2.876) 2.876 7.348 ( -0.000 -0.000 2.876) 2.876 7.401 ( 0.000 0.000 -0.841) 0.841 8.367 ( -0.000 -0.000 1.400) 1.400 8.711 ( 0.000 0.000 -5.206) 5.206 ======================= Grid point 142 (72/86) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -1.964 -4.795 8.919) 10.315 1.232 ( 2.898 1.719 12.799) 13.235 1.652 ( 0.410 -0.298 -11.092) 11.104 1.762 ( 5.563 0.887 -11.299) 12.626 2.182 ( -0.659 1.308 11.449) 11.542 2.517 ( -5.507 -4.389 -10.023) 12.250 2.737 ( 3.461 3.517 1.803) 5.253 2.977 ( -1.989 1.105 7.294) 7.641 3.110 ( 0.830 -0.615 1.491) 1.814 3.168 ( 3.589 1.259 -8.617) 9.419 3.332 ( 4.198 -1.130 5.057) 6.669 3.610 ( 4.541 0.042 -2.657) 5.261 3.830 ( -6.111 -1.215 3.977) 7.392 4.100 ( -5.154 0.827 -5.668) 7.705 5.255 ( -0.423 4.823 -2.859) 5.622 5.342 ( 3.393 -4.548 -4.849) 7.464 5.549 ( 0.354 -0.668 14.305) 14.325 5.686 ( -0.555 0.998 -1.019) 1.531 5.763 ( 0.698 0.885 0.723) 1.340 6.140 ( -1.240 -2.903 0.384) 3.180 6.304 ( 1.524 -1.204 -5.964) 6.272 6.397 ( 2.318 3.334 -6.331) 7.521 6.517 ( -4.864 2.456 3.537) 6.496 6.642 ( 1.909 -2.853 3.721) 5.063 7.142 ( -2.945 0.106 1.176) 3.173 7.250 ( -2.739 -3.093 1.187) 4.299 7.366 ( -1.179 3.688 2.231) 4.468 7.526 ( 2.676 -1.246 1.621) 3.368 8.143 ( -10.669 0.802 6.235) 12.383 8.594 ( 1.131 -0.503 -6.986) 7.095 ======================= Grid point 157 (73/86) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -2.082 -4.164 0.000) 4.656 1.272 ( 2.082 4.164 0.000) 4.656 1.837 ( -1.388 -2.775 -0.000) 3.103 1.837 ( 1.388 2.775 -0.000) 3.103 2.592 ( -3.686 -7.373 0.000) 8.243 2.592 ( 3.686 7.373 -0.000) 8.243 2.647 ( -1.201 -2.401 0.000) 2.685 2.647 ( 1.201 2.401 -0.000) 2.685 3.078 ( -1.689 -3.378 0.000) 3.776 3.078 ( 1.689 3.378 0.000) 3.776 3.713 ( -2.750 -5.500 -0.000) 6.150 3.713 ( 2.750 5.500 -0.000) 6.150 3.812 ( -0.669 -1.338 -0.000) 1.496 3.812 ( 0.669 1.338 -0.000) 1.496 5.425 ( -1.803 -3.606 -0.000) 4.032 5.425 ( 1.803 3.606 -0.000) 4.032 5.498 ( -1.813 -3.627 0.000) 4.055 5.498 ( 1.813 3.627 0.000) 4.055 5.946 ( -1.727 -3.455 0.000) 3.862 5.946 ( 1.727 3.455 0.000) 3.862 6.296 ( -1.841 -3.682 0.000) 4.117 6.296 ( 1.841 3.682 0.000) 4.117 6.651 ( -0.817 -1.634 0.000) 1.826 6.651 ( 0.817 1.634 0.000) 1.826 7.082 ( -0.480 -0.959 0.000) 1.073 7.082 ( 0.480 0.959 0.000) 1.073 7.336 ( -1.540 -3.081 0.000) 3.444 7.336 ( 1.540 3.081 -0.000) 3.444 8.295 ( -4.527 -9.054 0.000) 10.123 8.295 ( 4.527 9.054 0.000) 10.123 ======================= Grid point 162 (74/86) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 9.987 5.368 0.000) 11.338 1.335 ( 0.360 7.127 -0.000) 7.136 1.519 ( -1.936 1.810 -0.000) 2.650 1.811 ( -0.721 -8.422 0.000) 8.452 2.198 ( -4.808 -3.476 -0.000) 5.933 2.309 ( 6.071 2.246 0.000) 6.473 3.011 ( -3.634 -2.603 -0.000) 4.470 3.030 ( 0.253 -1.475 0.000) 1.496 3.109 ( 0.665 -1.219 0.000) 1.388 3.140 ( 2.649 0.608 0.000) 2.718 3.406 ( 4.030 3.248 0.000) 5.176 3.696 ( 1.295 -2.984 0.000) 3.253 3.701 ( -1.351 3.791 -0.000) 4.025 4.009 ( -1.279 -0.322 -0.000) 1.319 5.259 ( -4.229 -4.482 -0.000) 6.162 5.313 ( 5.138 2.337 0.000) 5.644 5.613 ( -3.597 -2.279 -0.000) 4.258 5.756 ( 4.265 1.981 0.000) 4.703 5.889 ( 1.866 1.983 0.000) 2.723 6.053 ( 0.307 -0.731 0.000) 0.793 6.123 ( -3.385 -0.790 -0.000) 3.476 6.478 ( 4.139 0.909 0.000) 4.238 6.486 ( 1.986 6.398 0.000) 6.699 6.655 ( -4.460 -2.783 -0.000) 5.257 7.109 ( -0.120 0.483 -0.000) 0.498 7.150 ( -3.049 1.653 -0.000) 3.468 7.425 ( 1.828 2.006 0.000) 2.714 7.508 ( -5.097 -0.186 -0.000) 5.100 8.066 ( 3.038 9.514 0.000) 9.987 8.519 ( -3.256 -5.349 -0.000) 6.262 ======================= Grid point 166 (75/86) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 7.342 3.540 0.000) 8.151 1.427 ( -0.698 -0.822 -0.000) 1.078 1.532 ( 4.597 0.710 0.000) 4.651 1.637 ( 0.176 -7.914 0.000) 7.916 2.074 ( -4.291 0.976 -0.000) 4.401 2.503 ( 5.760 5.754 0.000) 8.141 2.794 ( -6.437 -7.453 -0.000) 9.848 2.977 ( -2.925 -0.034 -0.000) 2.926 3.110 ( 2.247 -1.865 0.000) 2.921 3.195 ( 0.758 -0.020 0.000) 0.758 3.566 ( 7.622 0.526 0.000) 7.640 3.609 ( 0.820 -6.907 0.000) 6.956 3.790 ( -0.674 6.795 -0.000) 6.828 3.966 ( -4.916 0.165 -0.000) 4.919 5.126 ( -2.138 -1.600 -0.000) 2.670 5.427 ( 3.813 0.374 0.000) 3.832 5.535 ( -1.898 -0.283 -0.000) 1.919 5.823 ( 2.316 -2.344 0.000) 3.296 5.954 ( 1.208 1.714 0.000) 2.097 5.997 ( -3.221 -2.735 -0.000) 4.226 6.125 ( 0.419 5.173 -0.000) 5.190 6.470 ( 0.268 -5.705 0.000) 5.711 6.532 ( -4.422 -0.512 -0.000) 4.451 6.652 ( 3.064 4.658 0.000) 5.576 7.129 ( -1.878 1.041 -0.000) 2.147 7.158 ( 0.023 4.802 -0.000) 4.802 7.394 ( -4.736 -1.523 -0.000) 4.975 7.501 ( 1.115 2.990 0.000) 3.191 8.304 ( -7.803 -5.259 -0.000) 9.410 8.331 ( 4.540 8.374 0.000) 9.526 ======================= Grid point 171 (76/86) ======================= q-point: ( 0.25 -0.25 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -6.732 -14.694 -0.000) 16.163 1.320 ( -4.238 0.746 -0.000) 4.303 1.568 ( -1.461 -1.020 -0.000) 1.782 1.779 ( 13.076 1.738 0.000) 13.191 2.083 ( -1.087 4.685 -0.000) 4.810 2.499 ( -4.471 -8.509 -0.000) 9.612 2.772 ( 5.269 8.547 0.000) 10.041 2.943 ( -3.109 2.578 -0.000) 4.039 3.131 ( 2.755 -0.645 0.000) 2.830 3.175 ( -0.987 -1.348 -0.000) 1.671 3.476 ( -2.065 -5.875 -0.000) 6.227 3.670 ( 2.004 0.037 0.000) 2.005 3.823 ( -4.705 -3.613 -0.000) 5.932 3.932 ( 3.396 4.745 0.000) 5.835 5.118 ( -1.296 3.101 -0.000) 3.361 5.443 ( 2.085 -3.986 0.000) 4.498 5.566 ( 0.602 4.170 -0.000) 4.213 5.799 ( 2.966 -4.569 0.000) 5.447 5.876 ( -3.645 -2.188 -0.000) 4.251 6.001 ( -0.133 2.067 -0.000) 2.071 6.240 ( -2.181 7.247 -0.000) 7.568 6.324 ( -1.416 -6.856 -0.000) 7.000 6.452 ( -4.207 0.432 -0.000) 4.229 6.759 ( 2.908 0.168 0.000) 2.913 7.116 ( -0.342 -0.155 -0.000) 0.376 7.257 ( -1.264 1.889 -0.000) 2.273 7.285 ( -2.057 1.223 -0.000) 2.393 7.572 ( -0.012 2.252 -0.000) 2.252 8.059 ( -7.797 -2.842 -0.000) 8.299 8.530 ( 4.553 3.003 0.000) 5.454 ======================= Grid point 174 (77/86) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 8.484 2.507 10.881) 14.023 1.126 ( 1.375 -10.380 11.251) 15.369 1.673 ( -0.830 0.624 -10.766) 10.816 1.695 ( 0.508 -0.644 -12.571) 12.597 2.178 ( -2.752 2.044 17.599) 17.930 2.595 ( 0.072 5.030 -6.173) 7.963 2.697 ( -0.575 -3.911 -5.190) 6.524 2.992 ( -2.321 1.699 5.907) 6.570 3.082 ( 1.065 -1.070 -2.708) 3.101 3.144 ( 2.376 -3.227 -4.978) 6.390 3.289 ( 5.359 -4.292 7.989) 10.533 3.557 ( 2.469 -2.527 -5.455) 6.500 3.899 ( -3.958 4.767 4.403) 7.602 4.164 ( -3.453 2.864 -6.348) 7.774 5.213 ( -2.409 0.245 -4.120) 4.779 5.348 ( 4.998 -3.031 -4.235) 7.218 5.534 ( -1.783 2.320 14.149) 14.448 5.700 ( -0.219 0.087 2.537) 2.548 5.762 ( 0.485 -2.012 -0.344) 2.098 6.165 ( 1.176 2.672 1.788) 3.423 6.262 ( 1.941 -2.997 -3.637) 5.097 6.376 ( 0.254 -2.121 -10.449) 10.665 6.560 ( -3.323 0.578 4.485) 5.611 6.627 ( 2.345 0.624 2.528) 3.504 7.186 ( -2.012 1.193 2.683) 3.559 7.265 ( -1.410 5.006 0.018) 5.201 7.390 ( -2.718 -1.658 2.978) 4.359 7.484 ( 2.733 -0.797 0.616) 2.913 8.282 ( -5.759 4.902 6.210) 9.786 8.569 ( -1.072 1.708 -7.314) 7.587 ======================= Grid point 175 (78/86) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -7.041 -5.922 -0.000) 9.200 1.330 ( -5.593 0.285 -0.000) 5.600 1.551 ( -1.963 -1.133 -0.000) 2.267 1.806 ( 11.456 0.977 0.000) 11.498 2.192 ( -2.233 5.998 -0.000) 6.400 2.331 ( -1.466 -8.278 0.000) 8.407 2.938 ( 4.324 7.732 0.000) 8.859 3.012 ( -2.891 3.650 -0.000) 4.656 3.112 ( 4.462 -0.862 0.000) 4.545 3.138 ( -0.042 -2.290 0.000) 2.291 3.391 ( -2.219 -2.284 -0.000) 3.185 3.677 ( 2.164 0.646 0.000) 2.258 3.751 ( -5.202 -3.439 -0.000) 6.237 4.001 ( 1.583 2.119 0.000) 2.645 5.206 ( -1.852 5.490 -0.000) 5.794 5.352 ( 3.269 -5.052 0.000) 6.018 5.660 ( -0.824 5.273 -0.000) 5.337 5.699 ( 2.725 -5.085 0.000) 5.769 5.863 ( -3.105 0.574 -0.000) 3.158 6.038 ( 0.541 1.405 0.000) 1.506 6.204 ( -0.323 -5.221 0.000) 5.231 6.375 ( -1.871 6.312 -0.000) 6.584 6.462 ( -5.250 0.644 -0.000) 5.289 6.729 ( 2.713 -2.965 0.000) 4.019 7.112 ( -0.707 -0.196 -0.000) 0.733 7.213 ( -2.291 -3.201 -0.000) 3.936 7.368 ( -1.082 4.025 -0.000) 4.168 7.579 ( 0.630 -1.737 0.000) 1.847 8.034 ( -8.639 0.231 -0.000) 8.642 8.555 ( 4.000 -0.342 0.000) 4.014 ======================= Grid point 178 (79/86) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -0.809 -3.009 10.643) 11.090 1.088 ( 9.461 2.424 11.623) 15.181 1.671 ( -1.984 0.121 -11.961) 12.125 1.705 ( 1.161 -0.053 -11.301) 11.360 2.205 ( -1.343 0.214 23.273) 23.313 2.617 ( -4.243 -2.248 -9.460) 10.609 2.683 ( 2.029 2.035 -5.224) 5.962 3.019 ( -2.650 0.046 5.150) 5.792 3.087 ( 1.123 -0.359 1.735) 2.098 3.096 ( 3.421 0.909 -10.754) 11.321 3.232 ( 5.802 -0.479 8.479) 10.285 3.533 ( 3.003 0.018 -5.704) 6.446 3.946 ( -5.104 -0.245 4.132) 6.572 4.195 ( -3.993 0.186 -6.567) 7.688 5.254 ( 0.419 3.192 -3.516) 4.767 5.278 ( 2.825 -3.110 -4.419) 6.098 5.560 ( -1.214 -0.276 17.508) 17.552 5.705 ( -1.295 -0.202 -1.162) 1.752 5.747 ( 0.746 0.866 0.192) 1.159 6.164 ( -1.023 -1.832 1.415) 2.531 6.235 ( 4.888 1.032 0.557) 5.027 6.369 ( 0.335 0.432 -14.349) 14.359 6.583 ( -2.018 1.719 3.445) 4.346 6.613 ( 1.117 -1.778 3.657) 4.217 7.201 ( -2.562 0.271 3.493) 4.341 7.308 ( -3.376 -1.975 -0.013) 3.911 7.388 ( -1.026 2.672 2.092) 3.545 7.465 ( 3.584 -1.060 1.016) 3.873 8.333 ( -7.735 0.283 4.755) 9.084 8.589 ( -0.528 -0.217 -6.525) 6.550 ======================= Grid point 201 (80/86) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 8.947 4.469 0.000) 10.001 1.423 ( 0.782 1.077 0.000) 1.331 1.537 ( -2.226 0.279 -0.000) 2.244 1.610 ( 2.216 -10.890 0.000) 11.113 2.210 ( -9.098 4.205 -0.000) 10.023 2.391 ( 5.742 6.131 0.000) 8.400 2.906 ( -5.061 -7.247 -0.000) 8.839 2.988 ( 4.128 -2.749 0.000) 4.959 3.076 ( -0.916 -2.006 -0.000) 2.205 3.154 ( 3.393 0.047 0.000) 3.393 3.428 ( 5.398 -0.094 0.000) 5.399 3.590 ( 0.834 -7.027 0.000) 7.076 3.829 ( -3.042 8.202 -0.000) 8.748 4.033 ( -1.527 1.930 -0.000) 2.461 5.190 ( -4.360 -2.442 -0.000) 4.997 5.336 ( 5.473 -0.060 0.000) 5.474 5.588 ( -3.490 0.062 -0.000) 3.490 5.772 ( 3.333 -0.694 0.000) 3.404 5.928 ( 1.128 1.982 0.000) 2.280 6.035 ( 0.010 -1.302 0.000) 1.302 6.127 ( -1.966 1.826 -0.000) 2.683 6.440 ( 2.747 -4.706 0.000) 5.449 6.598 ( 2.477 4.682 0.000) 5.297 6.615 ( -3.980 -1.249 -0.000) 4.171 7.158 ( 0.051 4.442 -0.000) 4.442 7.186 ( -3.750 1.843 -0.000) 4.179 7.462 ( 2.907 1.730 0.000) 3.383 7.482 ( -4.103 -2.346 -0.000) 4.726 8.264 ( 2.457 10.157 0.000) 10.450 8.437 ( -5.429 -2.915 -0.000) 6.162 ======================= Grid point 206 (81/86) ======================= q-point: ( 0.31 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -2.454 -13.807 0.000) 14.023 1.349 ( 4.012 3.106 0.000) 5.074 1.543 ( 7.426 0.660 0.000) 7.455 1.569 ( 0.906 0.036 0.000) 0.907 2.159 ( -6.496 6.122 -0.000) 8.926 2.585 ( -2.083 -4.964 -0.000) 5.384 2.689 ( 1.393 4.158 0.000) 4.385 2.995 ( -1.931 2.258 -0.000) 2.971 3.061 ( 4.371 -3.081 0.000) 5.348 3.170 ( 1.310 -2.164 0.000) 2.529 3.476 ( 1.190 -6.263 0.000) 6.376 3.572 ( 7.332 0.295 0.000) 7.338 3.923 ( -1.990 6.320 -0.000) 6.626 3.948 ( -7.086 -1.970 -0.000) 7.354 5.140 ( -1.187 2.854 -0.000) 3.091 5.387 ( 3.674 -4.197 0.000) 5.578 5.580 ( -1.833 4.535 -0.000) 4.891 5.753 ( 1.518 -4.333 0.000) 4.591 5.946 ( -3.374 -2.192 -0.000) 4.023 5.988 ( 1.289 1.697 0.000) 2.132 6.247 ( 1.744 6.614 0.000) 6.840 6.337 ( 0.134 -7.357 0.000) 7.358 6.534 ( -4.092 0.696 -0.000) 4.150 6.704 ( 2.719 0.576 0.000) 2.779 7.145 ( -2.757 0.641 -0.000) 2.830 7.266 ( -0.030 5.233 -0.000) 5.233 7.350 ( -3.959 -2.417 -0.000) 4.638 7.546 ( 2.366 1.265 0.000) 2.683 8.237 ( -9.763 -1.702 -0.000) 9.911 8.461 ( 2.431 4.641 0.000) 5.239 ======================= Grid point 211 (82/86) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -3.729 -5.546 -0.000) 6.684 1.398 ( 0.181 1.866 -0.000) 1.874 1.567 ( 10.491 1.865 0.000) 10.656 1.569 ( -0.241 -0.696 -0.000) 0.736 2.279 ( -6.526 5.964 -0.000) 8.841 2.405 ( -5.350 -10.456 -0.000) 11.745 2.849 ( 4.696 8.821 0.000) 9.993 2.992 ( 6.361 -3.938 0.000) 7.481 3.068 ( -1.345 4.830 -0.000) 5.014 3.121 ( 1.504 -2.750 0.000) 3.135 3.391 ( 1.231 -1.732 0.000) 2.125 3.579 ( 7.139 0.422 0.000) 7.151 3.894 ( -8.432 -3.342 -0.000) 9.070 4.018 ( -2.615 3.057 -0.000) 4.023 5.225 ( -0.223 5.528 -0.000) 5.533 5.288 ( 3.225 -5.472 0.000) 6.352 5.666 ( 0.464 -4.389 0.000) 4.414 5.684 ( -1.318 5.506 -0.000) 5.662 5.920 ( -2.723 -0.433 -0.000) 2.757 6.017 ( 1.251 1.283 0.000) 1.792 6.206 ( 0.148 -5.728 0.000) 5.730 6.364 ( 3.234 5.115 0.000) 6.052 6.557 ( -4.298 1.642 -0.000) 4.601 6.681 ( 2.079 -2.589 0.000) 3.320 7.154 ( -3.678 0.366 -0.000) 3.696 7.262 ( -2.502 -3.774 -0.000) 4.527 7.389 ( -1.064 4.536 -0.000) 4.659 7.542 ( 2.837 -1.753 0.000) 3.335 8.231 ( -10.724 0.887 -0.000) 10.761 8.500 ( 1.611 -0.754 0.000) 1.779 ======================= Grid point 215 (83/86) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.000 -0.000 10.947) 10.947 0.977 ( -0.000 -0.000 10.947) 10.947 1.696 ( 0.000 0.000 -11.517) 11.517 1.696 ( 0.000 0.000 -11.517) 11.517 2.220 ( -0.000 -0.000 29.250) 29.250 2.662 ( 0.000 0.000 -8.977) 8.977 2.662 ( 0.000 0.000 -8.977) 8.977 3.052 ( 0.000 0.000 -13.537) 13.537 3.076 ( -0.000 -0.000 2.179) 2.179 3.076 ( -0.000 -0.000 2.179) 2.179 3.144 ( -0.000 -0.000 12.821) 12.821 3.503 ( 0.000 0.000 -6.558) 6.558 4.000 ( -0.000 -0.000 3.378) 3.378 4.236 ( 0.000 0.000 -6.612) 6.612 5.248 ( 0.000 0.000 -3.888) 3.888 5.248 ( 0.000 0.000 -3.888) 3.888 5.575 ( -0.000 -0.000 19.429) 19.429 5.721 ( 0.000 0.000 -1.856) 1.856 5.741 ( 0.000 0.000 -0.441) 0.441 6.175 ( -0.000 -0.000 2.130) 2.130 6.175 ( -0.000 -0.000 2.130) 2.130 6.368 ( 0.000 0.000 -16.966) 16.966 6.601 ( -0.000 -0.000 3.729) 3.729 6.601 ( -0.000 -0.000 3.729) 3.729 7.227 ( -0.000 -0.000 4.875) 4.875 7.372 ( 0.000 0.000 -2.224) 2.224 7.399 ( -0.000 -0.000 2.057) 2.057 7.399 ( -0.000 -0.000 2.057) 2.057 8.411 ( -0.000 -0.000 3.164) 3.164 8.600 ( 0.000 0.000 -5.890) 5.890 ======================= Grid point 244 (84/86) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 9.879 3.614 0.000) 10.519 1.265 ( 1.104 -13.029 0.000) 13.076 1.538 ( -2.577 -0.053 -0.000) 2.577 1.550 ( 0.829 1.788 0.000) 1.971 2.319 ( -9.560 6.149 -0.000) 11.367 2.532 ( 4.865 7.267 0.000) 8.745 2.751 ( -4.929 -7.747 -0.000) 9.182 2.925 ( 7.636 -3.775 0.000) 8.518 3.053 ( -2.178 0.330 -0.000) 2.202 3.137 ( 1.912 -1.662 0.000) 2.534 3.426 ( 6.554 0.106 0.000) 6.555 3.451 ( 1.144 -6.628 0.000) 6.726 3.982 ( -3.469 6.823 -0.000) 7.654 4.059 ( -3.633 0.363 -0.000) 3.651 5.172 ( -2.349 0.772 -0.000) 2.473 5.304 ( 4.652 -3.098 0.000) 5.589 5.626 ( -2.766 3.641 -0.000) 4.572 5.736 ( 0.668 -2.587 0.000) 2.671 5.965 ( 0.679 1.858 0.000) 1.978 6.001 ( -1.895 -1.978 -0.000) 2.739 6.191 ( 2.797 4.136 0.000) 4.993 6.319 ( 1.779 -7.041 0.000) 7.262 6.605 ( -3.035 0.132 -0.000) 3.038 6.655 ( 2.239 1.188 0.000) 2.535 7.218 ( -4.515 1.500 -0.000) 4.758 7.261 ( 0.572 5.353 -0.000) 5.383 7.424 ( -3.471 -3.298 -0.000) 4.788 7.486 ( 3.711 0.511 0.000) 3.746 8.408 ( -7.130 -0.239 -0.000) 7.134 8.431 ( 0.946 6.316 -0.000) 6.387 ======================= Grid point 249 (85/86) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -1.127 -3.313 -0.000) 3.499 1.224 ( 11.662 2.845 0.000) 12.004 1.539 ( -2.684 0.270 -0.000) 2.697 1.571 ( -0.026 -0.275 0.000) 0.276 2.432 ( -8.794 5.414 -0.000) 10.327 2.509 ( -4.784 -9.101 -0.000) 10.282 2.762 ( 3.989 8.195 0.000) 9.114 2.843 ( 8.486 -4.517 0.000) 9.613 3.091 ( -0.785 2.853 -0.000) 2.959 3.097 ( 0.492 -2.261 0.000) 2.314 3.366 ( 1.074 -1.112 0.000) 1.546 3.433 ( 6.898 0.649 0.000) 6.929 4.041 ( -5.888 -2.229 -0.000) 6.295 4.074 ( -2.577 2.217 -0.000) 3.400 5.218 ( 0.714 3.764 -0.000) 3.831 5.233 ( 2.271 -3.749 0.000) 4.383 5.682 ( -1.696 -2.873 -0.000) 3.336 5.702 ( -0.456 3.221 -0.000) 3.253 5.969 ( -2.345 -1.060 -0.000) 2.574 6.001 ( 0.322 1.601 0.000) 1.633 6.200 ( 0.335 -4.171 0.000) 4.184 6.267 ( 5.702 3.450 0.000) 6.665 6.619 ( -2.032 1.364 -0.000) 2.447 6.650 ( 1.128 -1.502 0.000) 1.879 7.244 ( -5.038 1.125 -0.000) 5.162 7.301 ( -1.315 -2.899 -0.000) 3.183 7.410 ( -0.981 3.333 -0.000) 3.474 7.476 ( 3.784 -1.654 0.000) 4.130 8.416 ( -7.391 0.721 -0.000) 7.427 8.488 ( -0.105 -0.688 0.000) 0.696 ======================= Grid point 287 (86/86) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -0.000 -0.000 0.000) 0.000 1.095 ( -0.000 -0.000 0.000) 0.000 1.571 ( -0.000 -0.000 0.000) 0.000 1.571 ( -0.000 -0.000 0.000) 0.000 2.565 ( -0.000 -0.000 0.000) 0.000 2.565 ( -0.000 -0.000 0.000) 0.000 2.714 ( 0.000 0.000 -21.168) 21.168 2.714 ( -0.000 -0.000 21.168) 21.168 3.098 ( -0.000 -0.000 0.000) 0.000 3.098 ( -0.000 -0.000 0.000) 0.000 3.355 ( 0.000 0.000 -8.842) 8.842 3.355 ( -0.000 -0.000 8.842) 8.842 4.101 ( 0.000 0.000 -6.587) 6.587 4.101 ( -0.000 -0.000 6.587) 6.587 5.209 ( -0.000 -0.000 0.000) 0.000 5.209 ( -0.000 -0.000 0.000) 0.000 5.705 ( 0.000 0.000 -0.021) 0.021 5.705 ( -0.000 -0.000 0.021) 0.021 5.999 ( 0.000 0.000 -20.180) 20.180 5.999 ( -0.000 -0.000 20.180) 20.180 6.196 ( -0.000 -0.000 0.000) 0.000 6.196 ( -0.000 -0.000 0.000) 0.000 6.638 ( -0.000 -0.000 0.000) 0.000 6.638 ( -0.000 -0.000 0.000) 0.000 7.313 ( 0.000 0.000 -3.806) 3.806 7.313 ( -0.000 -0.000 3.806) 3.806 7.421 ( -0.000 -0.000 0.000) 0.000 7.421 ( -0.000 -0.000 0.000) 0.000 8.491 ( 0.000 0.000 -5.000) 5.000 8.491 ( -0.000 -0.000 5.000) 5.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15360 10.0 208.966 208.966 271.104 -0.000 -0.000 -0.000 3/15360 20.0 72.329 72.329 119.190 -0.000 -0.000 -0.000 3/15360 30.0 33.644 33.644 62.744 -0.000 -0.000 -0.000 3/15360 40.0 19.838 19.838 39.207 -0.000 -0.000 -0.000 3/15360 50.0 13.390 13.390 27.151 -0.000 -0.000 -0.000 3/15360 60.0 9.831 9.831 20.149 -0.000 -0.000 -0.000 3/15360 70.0 7.654 7.654 15.748 -0.000 -0.000 -0.000 3/15360 80.0 6.221 6.221 12.813 -0.000 -0.000 -0.000 3/15360 90.0 5.224 5.224 10.755 -0.000 -0.000 -0.000 3/15360 100.0 4.497 4.497 9.251 -0.000 -0.000 -0.000 3/15360 110.0 3.948 3.948 8.112 -0.000 -0.000 -0.000 3/15360 120.0 3.519 3.519 7.223 -0.000 -0.000 -0.000 3/15360 130.0 3.176 3.176 6.512 -0.000 -0.000 -0.000 3/15360 140.0 2.896 2.896 5.931 -0.000 -0.000 -0.000 3/15360 150.0 2.662 2.662 5.448 -0.000 -0.000 -0.000 3/15360 160.0 2.465 2.465 5.040 -0.000 -0.000 -0.000 3/15360 170.0 2.296 2.296 4.690 -0.000 -0.000 -0.000 3/15360 180.0 2.149 2.149 4.388 -0.000 -0.000 -0.000 3/15360 190.0 2.020 2.020 4.123 -0.000 -0.000 -0.000 3/15360 200.0 1.907 1.907 3.890 -0.000 -0.000 -0.000 3/15360 210.0 1.806 1.806 3.682 -0.000 -0.000 -0.000 3/15360 220.0 1.716 1.716 3.496 -0.000 -0.000 -0.000 3/15360 230.0 1.634 1.634 3.329 -0.000 -0.000 -0.000 3/15360 240.0 1.560 1.560 3.177 -0.000 -0.000 -0.000 3/15360 250.0 1.493 1.493 3.039 -0.000 -0.000 -0.000 3/15360 260.0 1.431 1.431 2.913 -0.000 -0.000 -0.000 3/15360 270.0 1.375 1.375 2.797 -0.000 -0.000 -0.000 3/15360 280.0 1.322 1.322 2.690 -0.000 -0.000 -0.000 3/15360 290.0 1.274 1.274 2.591 -0.000 -0.000 -0.000 3/15360 300.0 1.229 1.229 2.500 -0.000 -0.000 -0.000 3/15360 310.0 1.188 1.188 2.415 -0.000 -0.000 -0.000 3/15360 320.0 1.149 1.149 2.335 -0.000 -0.000 -0.000 3/15360 330.0 1.112 1.112 2.261 -0.000 -0.000 -0.000 3/15360 340.0 1.078 1.078 2.192 -0.000 -0.000 -0.000 3/15360 350.0 1.046 1.046 2.126 -0.000 -0.000 -0.000 3/15360 360.0 1.016 1.016 2.065 -0.000 -0.000 -0.000 3/15360 370.0 0.988 0.988 2.007 -0.000 -0.000 -0.000 3/15360 380.0 0.961 0.961 1.952 -0.000 -0.000 -0.000 3/15360 390.0 0.935 0.935 1.900 -0.000 -0.000 -0.000 3/15360 400.0 0.911 0.911 1.851 -0.000 -0.000 -0.000 3/15360 410.0 0.889 0.889 1.805 -0.000 -0.000 -0.000 3/15360 420.0 0.867 0.867 1.760 -0.000 -0.000 -0.000 3/15360 430.0 0.846 0.846 1.718 -0.000 -0.000 -0.000 3/15360 440.0 0.826 0.826 1.678 -0.000 -0.000 -0.000 3/15360 450.0 0.808 0.808 1.640 -0.000 -0.000 -0.000 3/15360 460.0 0.790 0.790 1.603 -0.000 -0.000 -0.000 3/15360 470.0 0.773 0.773 1.569 -0.000 -0.000 -0.000 3/15360 480.0 0.756 0.756 1.535 -0.000 -0.000 -0.000 3/15360 490.0 0.740 0.740 1.503 -0.000 -0.000 -0.000 3/15360 500.0 0.725 0.725 1.472 -0.000 -0.000 -0.000 3/15360 510.0 0.711 0.711 1.443 -0.000 -0.000 -0.000 3/15360 520.0 0.697 0.697 1.415 -0.000 -0.000 -0.000 3/15360 530.0 0.684 0.684 1.388 -0.000 -0.000 -0.000 3/15360 540.0 0.671 0.671 1.361 -0.000 -0.000 -0.000 3/15360 550.0 0.658 0.658 1.336 -0.000 -0.000 -0.000 3/15360 560.0 0.646 0.646 1.312 -0.000 -0.000 -0.000 3/15360 570.0 0.635 0.635 1.289 -0.000 -0.000 -0.000 3/15360 580.0 0.624 0.624 1.266 -0.000 -0.000 -0.000 3/15360 590.0 0.613 0.613 1.244 -0.000 -0.000 -0.000 3/15360 600.0 0.603 0.603 1.223 -0.000 -0.000 -0.000 3/15360 610.0 0.593 0.593 1.203 -0.000 -0.000 -0.000 3/15360 620.0 0.583 0.583 1.183 -0.000 -0.000 -0.000 3/15360 630.0 0.574 0.574 1.164 -0.000 -0.000 -0.000 3/15360 640.0 0.565 0.565 1.146 -0.000 -0.000 -0.000 3/15360 650.0 0.556 0.556 1.128 -0.000 -0.000 -0.000 3/15360 660.0 0.547 0.547 1.111 -0.000 -0.000 -0.000 3/15360 670.0 0.539 0.539 1.094 -0.000 -0.000 -0.000 3/15360 680.0 0.531 0.531 1.078 -0.000 -0.000 -0.000 3/15360 690.0 0.523 0.523 1.062 -0.000 -0.000 -0.000 3/15360 700.0 0.516 0.516 1.047 -0.000 -0.000 -0.000 3/15360 710.0 0.509 0.509 1.032 -0.000 -0.000 -0.000 3/15360 720.0 0.501 0.501 1.017 -0.000 -0.000 -0.000 3/15360 730.0 0.495 0.495 1.003 -0.000 -0.000 -0.000 3/15360 740.0 0.488 0.488 0.990 -0.000 -0.000 -0.000 3/15360 750.0 0.481 0.481 0.976 -0.000 -0.000 -0.000 3/15360 760.0 0.475 0.475 0.963 -0.000 -0.000 -0.000 3/15360 770.0 0.469 0.469 0.951 -0.000 -0.000 -0.000 3/15360 780.0 0.463 0.463 0.939 -0.000 -0.000 -0.000 3/15360 790.0 0.457 0.457 0.927 -0.000 -0.000 -0.000 3/15360 800.0 0.451 0.451 0.915 -0.000 -0.000 -0.000 3/15360 810.0 0.445 0.445 0.904 -0.000 -0.000 -0.000 3/15360 820.0 0.440 0.440 0.892 -0.000 -0.000 -0.000 3/15360 830.0 0.435 0.435 0.882 -0.000 -0.000 -0.000 3/15360 840.0 0.429 0.429 0.871 -0.000 -0.000 -0.000 3/15360 850.0 0.424 0.424 0.861 -0.000 -0.000 -0.000 3/15360 860.0 0.419 0.419 0.851 -0.000 -0.000 -0.000 3/15360 870.0 0.415 0.415 0.841 -0.000 -0.000 -0.000 3/15360 880.0 0.410 0.410 0.831 -0.000 -0.000 -0.000 3/15360 890.0 0.405 0.405 0.822 -0.000 -0.000 -0.000 3/15360 900.0 0.401 0.401 0.813 -0.000 -0.000 -0.000 3/15360 910.0 0.396 0.396 0.804 -0.000 -0.000 -0.000 3/15360 920.0 0.392 0.392 0.795 -0.000 -0.000 -0.000 3/15360 930.0 0.388 0.388 0.786 -0.000 -0.000 -0.000 3/15360 940.0 0.384 0.384 0.778 -0.000 -0.000 -0.000 3/15360 950.0 0.379 0.379 0.770 -0.000 -0.000 -0.000 3/15360 960.0 0.375 0.375 0.762 -0.000 -0.000 -0.000 3/15360 970.0 0.372 0.372 0.754 -0.000 -0.000 -0.000 3/15360 980.0 0.368 0.368 0.746 -0.000 -0.000 -0.000 3/15360 990.0 0.364 0.364 0.739 -0.000 -0.000 -0.000 3/15360 1000.0 0.360 0.360 0.731 -0.000 -0.000 -0.000 3/15360 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:42:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|