----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:33:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.629451230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.629451230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.629451230000000 Atomic positions (fractional): *1 O 0.40552504743259 0.59447495256741 0.09447495256741 15.999 2 O 0.59447495256741 0.09447495256741 0.40552504743259 15.999 3 O 0.90552504743259 0.90552504743259 0.90552504743259 15.999 4 O 0.09447495256741 0.40552504743259 0.59447495256741 15.999 *5 S 0.91721257000436 0.41721257000436 0.08278742999564 32.065 6 S 0.08278742999564 0.91721257000436 0.41721257000436 32.065 7 S 0.41721257000436 0.08278742999564 0.91721257000436 32.065 8 S 0.58278742999564 0.58278742999564 0.58278742999564 32.065 *9 Hf 0.67979300301279 0.82020699698721 0.17979300301279 178.490 10 Hf 0.82020699698721 0.17979300301279 0.67979300301279 178.490 11 Hf 0.17979300301279 0.67979300301279 0.82020699698721 178.490 12 Hf 0.32020699698721 0.32020699698721 0.32020699698721 178.490 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.629451230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.629451230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.629451230000000 Atomic positions (fractional): *1 O 0.40552504743259 0.59447495256741 0.09447495256741 15.999 > 1 2 O 0.59447495256741 0.09447495256741 0.40552504743259 15.999 > 2 3 O 0.90552504743259 0.90552504743259 0.90552504743259 15.999 > 3 4 O 0.09447495256741 0.40552504743259 0.59447495256741 15.999 > 4 *5 S 0.91721257000436 0.41721257000436 0.08278742999564 32.065 > 5 6 S 0.08278742999564 0.91721257000436 0.41721257000436 32.065 > 6 7 S 0.41721257000436 0.08278742999564 0.91721257000436 32.065 > 7 8 S 0.58278742999564 0.58278742999564 0.58278742999564 32.065 > 8 *9 Hf 0.67979300301279 0.82020699698721 0.17979300301279 178.490 > 9 10 Hf 0.82020699698721 0.17979300301279 0.67979300301279 178.490 > 10 11 Hf 0.17979300301279 0.67979300301279 0.82020699698721 178.490 > 11 12 Hf 0.32020699698721 0.32020699698721 0.32020699698721 178.490 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.258902460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.258902460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.258902460000000 Atomic positions (fractional): *1 O 0.20276252371630 0.29723747628370 0.04723747628370 15.999 > 1 2 O 0.70276252371630 0.29723747628370 0.04723747628370 15.999 > 1 3 O 0.20276252371630 0.79723747628370 0.04723747628370 15.999 > 1 4 O 0.70276252371630 0.79723747628370 0.04723747628370 15.999 > 1 5 O 0.20276252371630 0.29723747628370 0.54723747628370 15.999 > 1 6 O 0.70276252371630 0.29723747628370 0.54723747628370 15.999 > 1 7 O 0.20276252371630 0.79723747628370 0.54723747628370 15.999 > 1 8 O 0.70276252371630 0.79723747628370 0.54723747628370 15.999 > 1 9 O 0.29723747628370 0.04723747628370 0.20276252371630 15.999 > 2 10 O 0.79723747628370 0.04723747628370 0.20276252371630 15.999 > 2 11 O 0.29723747628370 0.54723747628370 0.20276252371630 15.999 > 2 12 O 0.79723747628370 0.54723747628370 0.20276252371630 15.999 > 2 13 O 0.29723747628370 0.04723747628370 0.70276252371630 15.999 > 2 14 O 0.79723747628370 0.04723747628370 0.70276252371630 15.999 > 2 15 O 0.29723747628370 0.54723747628370 0.70276252371630 15.999 > 2 16 O 0.79723747628370 0.54723747628370 0.70276252371630 15.999 > 2 17 O 0.45276252371630 0.45276252371630 0.45276252371630 15.999 > 3 18 O 0.95276252371630 0.45276252371630 0.45276252371630 15.999 > 3 19 O 0.45276252371630 0.95276252371630 0.45276252371630 15.999 > 3 20 O 0.95276252371630 0.95276252371630 0.45276252371630 15.999 > 3 21 O 0.45276252371630 0.45276252371630 0.95276252371630 15.999 > 3 22 O 0.95276252371630 0.45276252371630 0.95276252371630 15.999 > 3 23 O 0.45276252371630 0.95276252371630 0.95276252371630 15.999 > 3 24 O 0.95276252371630 0.95276252371630 0.95276252371630 15.999 > 3 25 O 0.04723747628370 0.20276252371630 0.29723747628370 15.999 > 4 26 O 0.54723747628370 0.20276252371630 0.29723747628370 15.999 > 4 27 O 0.04723747628370 0.70276252371630 0.29723747628370 15.999 > 4 28 O 0.54723747628370 0.70276252371630 0.29723747628370 15.999 > 4 29 O 0.04723747628370 0.20276252371630 0.79723747628370 15.999 > 4 30 O 0.54723747628370 0.20276252371630 0.79723747628370 15.999 > 4 31 O 0.04723747628370 0.70276252371630 0.79723747628370 15.999 > 4 32 O 0.54723747628370 0.70276252371630 0.79723747628370 15.999 > 4 *33 S 0.45860628500218 0.20860628500218 0.04139371499782 32.065 > 5 34 S 0.95860628500218 0.20860628500218 0.04139371499782 32.065 > 5 35 S 0.45860628500218 0.70860628500218 0.04139371499782 32.065 > 5 36 S 0.95860628500218 0.70860628500218 0.04139371499782 32.065 > 5 37 S 0.45860628500218 0.20860628500218 0.54139371499782 32.065 > 5 38 S 0.95860628500218 0.20860628500218 0.54139371499782 32.065 > 5 39 S 0.45860628500218 0.70860628500218 0.54139371499782 32.065 > 5 40 S 0.95860628500218 0.70860628500218 0.54139371499782 32.065 > 5 41 S 0.04139371499782 0.45860628500218 0.20860628500218 32.065 > 6 42 S 0.54139371499782 0.45860628500218 0.20860628500218 32.065 > 6 43 S 0.04139371499782 0.95860628500218 0.20860628500218 32.065 > 6 44 S 0.54139371499782 0.95860628500218 0.20860628500218 32.065 > 6 45 S 0.04139371499782 0.45860628500218 0.70860628500218 32.065 > 6 46 S 0.54139371499782 0.45860628500218 0.70860628500218 32.065 > 6 47 S 0.04139371499782 0.95860628500218 0.70860628500218 32.065 > 6 48 S 0.54139371499782 0.95860628500218 0.70860628500218 32.065 > 6 49 S 0.20860628500218 0.04139371499782 0.45860628500218 32.065 > 7 50 S 0.70860628500218 0.04139371499782 0.45860628500218 32.065 > 7 51 S 0.20860628500218 0.54139371499782 0.45860628500218 32.065 > 7 52 S 0.70860628500218 0.54139371499782 0.45860628500218 32.065 > 7 53 S 0.20860628500218 0.04139371499782 0.95860628500218 32.065 > 7 54 S 0.70860628500218 0.04139371499782 0.95860628500218 32.065 > 7 55 S 0.20860628500218 0.54139371499782 0.95860628500218 32.065 > 7 56 S 0.70860628500218 0.54139371499782 0.95860628500218 32.065 > 7 57 S 0.29139371499782 0.29139371499782 0.29139371499782 32.065 > 8 58 S 0.79139371499782 0.29139371499782 0.29139371499782 32.065 > 8 59 S 0.29139371499782 0.79139371499782 0.29139371499782 32.065 > 8 60 S 0.79139371499782 0.79139371499782 0.29139371499782 32.065 > 8 61 S 0.29139371499782 0.29139371499782 0.79139371499782 32.065 > 8 62 S 0.79139371499782 0.29139371499782 0.79139371499782 32.065 > 8 63 S 0.29139371499782 0.79139371499782 0.79139371499782 32.065 > 8 64 S 0.79139371499782 0.79139371499782 0.79139371499782 32.065 > 8 *65 Hf 0.33989650150639 0.41010349849361 0.08989650150639 178.490 > 9 66 Hf 0.83989650150639 0.41010349849361 0.08989650150639 178.490 > 9 67 Hf 0.33989650150639 0.91010349849361 0.08989650150639 178.490 > 9 68 Hf 0.83989650150639 0.91010349849361 0.08989650150639 178.490 > 9 69 Hf 0.33989650150639 0.41010349849361 0.58989650150639 178.490 > 9 70 Hf 0.83989650150639 0.41010349849361 0.58989650150639 178.490 > 9 71 Hf 0.33989650150639 0.91010349849361 0.58989650150639 178.490 > 9 72 Hf 0.83989650150639 0.91010349849361 0.58989650150639 178.490 > 9 73 Hf 0.41010349849361 0.08989650150639 0.33989650150639 178.490 > 10 74 Hf 0.91010349849361 0.08989650150639 0.33989650150639 178.490 > 10 75 Hf 0.41010349849361 0.58989650150639 0.33989650150639 178.490 > 10 76 Hf 0.91010349849361 0.58989650150639 0.33989650150639 178.490 > 10 77 Hf 0.41010349849361 0.08989650150639 0.83989650150639 178.490 > 10 78 Hf 0.91010349849361 0.08989650150639 0.83989650150639 178.490 > 10 79 Hf 0.41010349849361 0.58989650150639 0.83989650150639 178.490 > 10 80 Hf 0.91010349849361 0.58989650150639 0.83989650150639 178.490 > 10 81 Hf 0.08989650150639 0.33989650150639 0.41010349849361 178.490 > 11 82 Hf 0.58989650150639 0.33989650150639 0.41010349849361 178.490 > 11 83 Hf 0.08989650150639 0.83989650150639 0.41010349849361 178.490 > 11 84 Hf 0.58989650150639 0.83989650150639 0.41010349849361 178.490 > 11 85 Hf 0.08989650150639 0.33989650150639 0.91010349849361 178.490 > 11 86 Hf 0.58989650150639 0.33989650150639 0.91010349849361 178.490 > 11 87 Hf 0.08989650150639 0.83989650150639 0.91010349849361 178.490 > 11 88 Hf 0.58989650150639 0.83989650150639 0.91010349849361 178.490 > 11 89 Hf 0.16010349849361 0.16010349849361 0.16010349849361 178.490 > 12 90 Hf 0.66010349849361 0.16010349849361 0.16010349849361 178.490 > 12 91 Hf 0.16010349849361 0.66010349849361 0.16010349849361 178.490 > 12 92 Hf 0.66010349849361 0.66010349849361 0.16010349849361 178.490 > 12 93 Hf 0.16010349849361 0.16010349849361 0.66010349849361 178.490 > 12 94 Hf 0.66010349849361 0.16010349849361 0.66010349849361 178.490 > 12 95 Hf 0.16010349849361 0.66010349849361 0.66010349849361 178.490 > 12 96 Hf 0.66010349849361 0.66010349849361 0.66010349849361 178.490 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2819540 0.0000000 0.0000000 0.0000000 7.2819540 0.0000000 0.0000000 0.0000000 7.2819540 -------------------------- Born effective charges -------------------------- 1 O -3.0245790 -0.6966558 -0.6674656 -0.6674656 -3.0245790 0.6966558 -0.6966558 0.6674656 -3.0245790 2 O -3.0245790 0.6966558 -0.6674656 0.6674656 -3.0245790 -0.6966558 -0.6966558 -0.6674656 -3.0245790 3 O -3.0245790 0.6966558 0.6674656 0.6674656 -3.0245790 0.6966558 0.6966558 0.6674656 -3.0245790 4 O -3.0245790 -0.6966558 0.6674656 -0.6674656 -3.0245790 -0.6966558 0.6966558 -0.6674656 -3.0245790 5 S -2.0380743 0.2030911 0.0118873 -0.0118873 -2.0380743 -0.2030911 -0.2030911 0.0118873 -2.0380743 6 S -2.0380743 -0.2030911 0.0118873 0.0118873 -2.0380743 0.2030911 -0.2030911 -0.0118873 -2.0380743 7 S -2.0380743 -0.2030911 -0.0118873 0.0118873 -2.0380743 -0.2030911 0.2030911 0.0118873 -2.0380743 8 S -2.0380743 0.2030911 -0.0118873 -0.0118873 -2.0380743 0.2030911 0.2030911 -0.0118873 -2.0380743 9 Hf 5.0626533 0.1337490 -0.3034251 0.3034251 5.0626533 0.1337490 -0.1337490 0.3034251 5.0626533 10 Hf 5.0626533 0.1337490 0.3034251 0.3034251 5.0626533 -0.1337490 0.1337490 -0.3034251 5.0626533 11 Hf 5.0626533 -0.1337490 0.3034251 -0.3034251 5.0626533 0.1337490 0.1337490 0.3034251 5.0626533 12 Hf 5.0626533 -0.1337490 -0.3034251 -0.3034251 5.0626533 -0.1337490 -0.1337490 -0.3034251 5.0626533 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 444 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (444, 435), data: False |-- (156, 153), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 0.312 Solver_block: 160 / 160 - Time: 0.228 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.554 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 444 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (444, 435), data: False |-- (156, 153), data: True |-- (288, 282), 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 2026-01-07 22:33:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:33:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.629451230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.629451230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.629451230000000 Atomic positions (fractional): 1 O 0.40552504743259 0.59447495256741 0.09447495256741 15.999 2 O 0.59447495256741 0.09447495256741 0.40552504743259 15.999 3 O 0.90552504743259 0.90552504743259 0.90552504743259 15.999 4 O 0.09447495256741 0.40552504743259 0.59447495256741 15.999 5 S 0.91721257000436 0.41721257000436 0.08278742999564 32.065 6 S 0.08278742999564 0.91721257000436 0.41721257000436 32.065 7 S 0.41721257000436 0.08278742999564 0.91721257000436 32.065 8 S 0.58278742999564 0.58278742999564 0.58278742999564 32.065 9 Hf 0.67979300301279 0.82020699698721 0.17979300301279 178.490 10 Hf 0.82020699698721 0.17979300301279 0.67979300301279 178.490 11 Hf 0.17979300301279 0.67979300301279 0.82020699698721 178.490 12 Hf 0.32020699698721 0.32020699698721 0.32020699698721 178.490 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.258902460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.258902460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.258902460000000 Atomic positions (fractional): 1 O 0.20276252371630 0.29723747628370 0.04723747628370 15.999 > 1 2 O 0.70276252371630 0.29723747628370 0.04723747628370 15.999 > 1 3 O 0.20276252371630 0.79723747628370 0.04723747628370 15.999 > 1 4 O 0.70276252371630 0.79723747628370 0.04723747628370 15.999 > 1 5 O 0.20276252371630 0.29723747628370 0.54723747628370 15.999 > 1 6 O 0.70276252371630 0.29723747628370 0.54723747628370 15.999 > 1 7 O 0.20276252371630 0.79723747628370 0.54723747628370 15.999 > 1 8 O 0.70276252371630 0.79723747628370 0.54723747628370 15.999 > 1 9 O 0.29723747628370 0.04723747628370 0.20276252371630 15.999 > 9 10 O 0.79723747628370 0.04723747628370 0.20276252371630 15.999 > 9 11 O 0.29723747628370 0.54723747628370 0.20276252371630 15.999 > 9 12 O 0.79723747628370 0.54723747628370 0.20276252371630 15.999 > 9 13 O 0.29723747628370 0.04723747628370 0.70276252371630 15.999 > 9 14 O 0.79723747628370 0.04723747628370 0.70276252371630 15.999 > 9 15 O 0.29723747628370 0.54723747628370 0.70276252371630 15.999 > 9 16 O 0.79723747628370 0.54723747628370 0.70276252371630 15.999 > 9 17 O 0.45276252371630 0.45276252371630 0.45276252371630 15.999 > 17 18 O 0.95276252371630 0.45276252371630 0.45276252371630 15.999 > 17 19 O 0.45276252371630 0.95276252371630 0.45276252371630 15.999 > 17 20 O 0.95276252371630 0.95276252371630 0.45276252371630 15.999 > 17 21 O 0.45276252371630 0.45276252371630 0.95276252371630 15.999 > 17 22 O 0.95276252371630 0.45276252371630 0.95276252371630 15.999 > 17 23 O 0.45276252371630 0.95276252371630 0.95276252371630 15.999 > 17 24 O 0.95276252371630 0.95276252371630 0.95276252371630 15.999 > 17 25 O 0.04723747628370 0.20276252371630 0.29723747628370 15.999 > 25 26 O 0.54723747628370 0.20276252371630 0.29723747628370 15.999 > 25 27 O 0.04723747628370 0.70276252371630 0.29723747628370 15.999 > 25 28 O 0.54723747628370 0.70276252371630 0.29723747628370 15.999 > 25 29 O 0.04723747628370 0.20276252371630 0.79723747628370 15.999 > 25 30 O 0.54723747628370 0.20276252371630 0.79723747628370 15.999 > 25 31 O 0.04723747628370 0.70276252371630 0.79723747628370 15.999 > 25 32 O 0.54723747628370 0.70276252371630 0.79723747628370 15.999 > 25 33 S 0.45860628500218 0.20860628500218 0.04139371499782 32.065 > 33 34 S 0.95860628500218 0.20860628500218 0.04139371499782 32.065 > 33 35 S 0.45860628500218 0.70860628500218 0.04139371499782 32.065 > 33 36 S 0.95860628500218 0.70860628500218 0.04139371499782 32.065 > 33 37 S 0.45860628500218 0.20860628500218 0.54139371499782 32.065 > 33 38 S 0.95860628500218 0.20860628500218 0.54139371499782 32.065 > 33 39 S 0.45860628500218 0.70860628500218 0.54139371499782 32.065 > 33 40 S 0.95860628500218 0.70860628500218 0.54139371499782 32.065 > 33 41 S 0.04139371499782 0.45860628500218 0.20860628500218 32.065 > 41 42 S 0.54139371499782 0.45860628500218 0.20860628500218 32.065 > 41 43 S 0.04139371499782 0.95860628500218 0.20860628500218 32.065 > 41 44 S 0.54139371499782 0.95860628500218 0.20860628500218 32.065 > 41 45 S 0.04139371499782 0.45860628500218 0.70860628500218 32.065 > 41 46 S 0.54139371499782 0.45860628500218 0.70860628500218 32.065 > 41 47 S 0.04139371499782 0.95860628500218 0.70860628500218 32.065 > 41 48 S 0.54139371499782 0.95860628500218 0.70860628500218 32.065 > 41 49 S 0.20860628500218 0.04139371499782 0.45860628500218 32.065 > 49 50 S 0.70860628500218 0.04139371499782 0.45860628500218 32.065 > 49 51 S 0.20860628500218 0.54139371499782 0.45860628500218 32.065 > 49 52 S 0.70860628500218 0.54139371499782 0.45860628500218 32.065 > 49 53 S 0.20860628500218 0.04139371499782 0.95860628500218 32.065 > 49 54 S 0.70860628500218 0.04139371499782 0.95860628500218 32.065 > 49 55 S 0.20860628500218 0.54139371499782 0.95860628500218 32.065 > 49 56 S 0.70860628500218 0.54139371499782 0.95860628500218 32.065 > 49 57 S 0.29139371499782 0.29139371499782 0.29139371499782 32.065 > 57 58 S 0.79139371499782 0.29139371499782 0.29139371499782 32.065 > 57 59 S 0.29139371499782 0.79139371499782 0.29139371499782 32.065 > 57 60 S 0.79139371499782 0.79139371499782 0.29139371499782 32.065 > 57 61 S 0.29139371499782 0.29139371499782 0.79139371499782 32.065 > 57 62 S 0.79139371499782 0.29139371499782 0.79139371499782 32.065 > 57 63 S 0.29139371499782 0.79139371499782 0.79139371499782 32.065 > 57 64 S 0.79139371499782 0.79139371499782 0.79139371499782 32.065 > 57 65 Hf 0.33989650150639 0.41010349849361 0.08989650150639 178.490 > 65 66 Hf 0.83989650150639 0.41010349849361 0.08989650150639 178.490 > 65 67 Hf 0.33989650150639 0.91010349849361 0.08989650150639 178.490 > 65 68 Hf 0.83989650150639 0.91010349849361 0.08989650150639 178.490 > 65 69 Hf 0.33989650150639 0.41010349849361 0.58989650150639 178.490 > 65 70 Hf 0.83989650150639 0.41010349849361 0.58989650150639 178.490 > 65 71 Hf 0.33989650150639 0.91010349849361 0.58989650150639 178.490 > 65 72 Hf 0.83989650150639 0.91010349849361 0.58989650150639 178.490 > 65 73 Hf 0.41010349849361 0.08989650150639 0.33989650150639 178.490 > 73 74 Hf 0.91010349849361 0.08989650150639 0.33989650150639 178.490 > 73 75 Hf 0.41010349849361 0.58989650150639 0.33989650150639 178.490 > 73 76 Hf 0.91010349849361 0.58989650150639 0.33989650150639 178.490 > 73 77 Hf 0.41010349849361 0.08989650150639 0.83989650150639 178.490 > 73 78 Hf 0.91010349849361 0.08989650150639 0.83989650150639 178.490 > 73 79 Hf 0.41010349849361 0.58989650150639 0.83989650150639 178.490 > 73 80 Hf 0.91010349849361 0.58989650150639 0.83989650150639 178.490 > 73 81 Hf 0.08989650150639 0.33989650150639 0.41010349849361 178.490 > 81 82 Hf 0.58989650150639 0.33989650150639 0.41010349849361 178.490 > 81 83 Hf 0.08989650150639 0.83989650150639 0.41010349849361 178.490 > 81 84 Hf 0.58989650150639 0.83989650150639 0.41010349849361 178.490 > 81 85 Hf 0.08989650150639 0.33989650150639 0.91010349849361 178.490 > 81 86 Hf 0.58989650150639 0.33989650150639 0.91010349849361 178.490 > 81 87 Hf 0.08989650150639 0.83989650150639 0.91010349849361 178.490 > 81 88 Hf 0.58989650150639 0.83989650150639 0.91010349849361 178.490 > 81 89 Hf 0.16010349849361 0.16010349849361 0.16010349849361 178.490 > 89 90 Hf 0.66010349849361 0.16010349849361 0.16010349849361 178.490 > 89 91 Hf 0.16010349849361 0.66010349849361 0.16010349849361 178.490 > 89 92 Hf 0.66010349849361 0.66010349849361 0.16010349849361 178.490 > 89 93 Hf 0.16010349849361 0.16010349849361 0.66010349849361 178.490 > 89 94 Hf 0.66010349849361 0.16010349849361 0.66010349849361 178.490 > 89 95 Hf 0.16010349849361 0.66010349849361 0.66010349849361 178.490 > 89 96 Hf 0.66010349849361 0.66010349849361 0.66010349849361 178.490 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2819540 0.0000000 0.0000000 0.0000000 7.2819540 0.0000000 0.0000000 0.0000000 7.2819540 -------------------------- Born effective charges -------------------------- 1 O -3.0245790 -0.6966558 -0.6674656 -0.6674656 -3.0245790 0.6966558 -0.6966558 0.6674656 -3.0245790 2 O -3.0245790 0.6966558 -0.6674656 0.6674656 -3.0245790 -0.6966558 -0.6966558 -0.6674656 -3.0245790 3 O -3.0245790 0.6966558 0.6674656 0.6674656 -3.0245790 0.6966558 0.6966558 0.6674656 -3.0245790 4 O -3.0245790 -0.6966558 0.6674656 -0.6674656 -3.0245790 -0.6966558 0.6966558 -0.6674656 -3.0245790 5 S -2.0380743 0.2030911 0.0118873 -0.0118873 -2.0380743 -0.2030911 -0.2030911 0.0118873 -2.0380743 6 S -2.0380743 -0.2030911 0.0118873 0.0118873 -2.0380743 0.2030911 -0.2030911 -0.0118873 -2.0380743 7 S -2.0380743 -0.2030911 -0.0118873 0.0118873 -2.0380743 -0.2030911 0.2030911 0.0118873 -2.0380743 8 S -2.0380743 0.2030911 -0.0118873 -0.0118873 -2.0380743 0.2030911 0.2030911 -0.0118873 -2.0380743 9 Hf 5.0626533 0.1337490 -0.3034251 0.3034251 5.0626533 0.1337490 -0.1337490 0.3034251 5.0626533 10 Hf 5.0626533 0.1337490 0.3034251 0.3034251 5.0626533 -0.1337490 0.1337490 -0.3034251 5.0626533 11 Hf 5.0626533 -0.1337490 0.3034251 -0.3034251 5.0626533 0.1337490 0.1337490 0.3034251 5.0626533 12 Hf 5.0626533 -0.1337490 -0.3034251 -0.3034251 5.0626533 -0.1337490 -0.1337490 -0.3034251 5.0626533 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (zzz) -0.00000007 (zzz) -0.00000007 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000019 (yz) -0.00000019 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:33:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:33:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.629451230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.629451230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.629451230000000 Atomic positions (fractional): 1 O 0.40552504743259 0.59447495256741 0.09447495256741 15.999 2 O 0.59447495256741 0.09447495256741 0.40552504743259 15.999 3 O 0.90552504743259 0.90552504743259 0.90552504743259 15.999 4 O 0.09447495256741 0.40552504743259 0.59447495256741 15.999 5 S 0.91721257000436 0.41721257000436 0.08278742999564 32.065 6 S 0.08278742999564 0.91721257000436 0.41721257000436 32.065 7 S 0.41721257000436 0.08278742999564 0.91721257000436 32.065 8 S 0.58278742999564 0.58278742999564 0.58278742999564 32.065 9 Hf 0.67979300301279 0.82020699698721 0.17979300301279 178.490 10 Hf 0.82020699698721 0.17979300301279 0.67979300301279 178.490 11 Hf 0.17979300301279 0.67979300301279 0.82020699698721 178.490 12 Hf 0.32020699698721 0.32020699698721 0.32020699698721 178.490 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.258902460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.258902460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.258902460000000 Atomic positions (fractional): 1 O 0.20276252371630 0.29723747628370 0.04723747628370 15.999 > 1 2 O 0.70276252371630 0.29723747628370 0.04723747628370 15.999 > 1 3 O 0.20276252371630 0.79723747628370 0.04723747628370 15.999 > 1 4 O 0.70276252371630 0.79723747628370 0.04723747628370 15.999 > 1 5 O 0.20276252371630 0.29723747628370 0.54723747628370 15.999 > 1 6 O 0.70276252371630 0.29723747628370 0.54723747628370 15.999 > 1 7 O 0.20276252371630 0.79723747628370 0.54723747628370 15.999 > 1 8 O 0.70276252371630 0.79723747628370 0.54723747628370 15.999 > 1 9 O 0.29723747628370 0.04723747628370 0.20276252371630 15.999 > 9 10 O 0.79723747628370 0.04723747628370 0.20276252371630 15.999 > 9 11 O 0.29723747628370 0.54723747628370 0.20276252371630 15.999 > 9 12 O 0.79723747628370 0.54723747628370 0.20276252371630 15.999 > 9 13 O 0.29723747628370 0.04723747628370 0.70276252371630 15.999 > 9 14 O 0.79723747628370 0.04723747628370 0.70276252371630 15.999 > 9 15 O 0.29723747628370 0.54723747628370 0.70276252371630 15.999 > 9 16 O 0.79723747628370 0.54723747628370 0.70276252371630 15.999 > 9 17 O 0.45276252371630 0.45276252371630 0.45276252371630 15.999 > 17 18 O 0.95276252371630 0.45276252371630 0.45276252371630 15.999 > 17 19 O 0.45276252371630 0.95276252371630 0.45276252371630 15.999 > 17 20 O 0.95276252371630 0.95276252371630 0.45276252371630 15.999 > 17 21 O 0.45276252371630 0.45276252371630 0.95276252371630 15.999 > 17 22 O 0.95276252371630 0.45276252371630 0.95276252371630 15.999 > 17 23 O 0.45276252371630 0.95276252371630 0.95276252371630 15.999 > 17 24 O 0.95276252371630 0.95276252371630 0.95276252371630 15.999 > 17 25 O 0.04723747628370 0.20276252371630 0.29723747628370 15.999 > 25 26 O 0.54723747628370 0.20276252371630 0.29723747628370 15.999 > 25 27 O 0.04723747628370 0.70276252371630 0.29723747628370 15.999 > 25 28 O 0.54723747628370 0.70276252371630 0.29723747628370 15.999 > 25 29 O 0.04723747628370 0.20276252371630 0.79723747628370 15.999 > 25 30 O 0.54723747628370 0.20276252371630 0.79723747628370 15.999 > 25 31 O 0.04723747628370 0.70276252371630 0.79723747628370 15.999 > 25 32 O 0.54723747628370 0.70276252371630 0.79723747628370 15.999 > 25 33 S 0.45860628500218 0.20860628500218 0.04139371499782 32.065 > 33 34 S 0.95860628500218 0.20860628500218 0.04139371499782 32.065 > 33 35 S 0.45860628500218 0.70860628500218 0.04139371499782 32.065 > 33 36 S 0.95860628500218 0.70860628500218 0.04139371499782 32.065 > 33 37 S 0.45860628500218 0.20860628500218 0.54139371499782 32.065 > 33 38 S 0.95860628500218 0.20860628500218 0.54139371499782 32.065 > 33 39 S 0.45860628500218 0.70860628500218 0.54139371499782 32.065 > 33 40 S 0.95860628500218 0.70860628500218 0.54139371499782 32.065 > 33 41 S 0.04139371499782 0.45860628500218 0.20860628500218 32.065 > 41 42 S 0.54139371499782 0.45860628500218 0.20860628500218 32.065 > 41 43 S 0.04139371499782 0.95860628500218 0.20860628500218 32.065 > 41 44 S 0.54139371499782 0.95860628500218 0.20860628500218 32.065 > 41 45 S 0.04139371499782 0.45860628500218 0.70860628500218 32.065 > 41 46 S 0.54139371499782 0.45860628500218 0.70860628500218 32.065 > 41 47 S 0.04139371499782 0.95860628500218 0.70860628500218 32.065 > 41 48 S 0.54139371499782 0.95860628500218 0.70860628500218 32.065 > 41 49 S 0.20860628500218 0.04139371499782 0.45860628500218 32.065 > 49 50 S 0.70860628500218 0.04139371499782 0.45860628500218 32.065 > 49 51 S 0.20860628500218 0.54139371499782 0.45860628500218 32.065 > 49 52 S 0.70860628500218 0.54139371499782 0.45860628500218 32.065 > 49 53 S 0.20860628500218 0.04139371499782 0.95860628500218 32.065 > 49 54 S 0.70860628500218 0.04139371499782 0.95860628500218 32.065 > 49 55 S 0.20860628500218 0.54139371499782 0.95860628500218 32.065 > 49 56 S 0.70860628500218 0.54139371499782 0.95860628500218 32.065 > 49 57 S 0.29139371499782 0.29139371499782 0.29139371499782 32.065 > 57 58 S 0.79139371499782 0.29139371499782 0.29139371499782 32.065 > 57 59 S 0.29139371499782 0.79139371499782 0.29139371499782 32.065 > 57 60 S 0.79139371499782 0.79139371499782 0.29139371499782 32.065 > 57 61 S 0.29139371499782 0.29139371499782 0.79139371499782 32.065 > 57 62 S 0.79139371499782 0.29139371499782 0.79139371499782 32.065 > 57 63 S 0.29139371499782 0.79139371499782 0.79139371499782 32.065 > 57 64 S 0.79139371499782 0.79139371499782 0.79139371499782 32.065 > 57 65 Hf 0.33989650150639 0.41010349849361 0.08989650150639 178.490 > 65 66 Hf 0.83989650150639 0.41010349849361 0.08989650150639 178.490 > 65 67 Hf 0.33989650150639 0.91010349849361 0.08989650150639 178.490 > 65 68 Hf 0.83989650150639 0.91010349849361 0.08989650150639 178.490 > 65 69 Hf 0.33989650150639 0.41010349849361 0.58989650150639 178.490 > 65 70 Hf 0.83989650150639 0.41010349849361 0.58989650150639 178.490 > 65 71 Hf 0.33989650150639 0.91010349849361 0.58989650150639 178.490 > 65 72 Hf 0.83989650150639 0.91010349849361 0.58989650150639 178.490 > 65 73 Hf 0.41010349849361 0.08989650150639 0.33989650150639 178.490 > 73 74 Hf 0.91010349849361 0.08989650150639 0.33989650150639 178.490 > 73 75 Hf 0.41010349849361 0.58989650150639 0.33989650150639 178.490 > 73 76 Hf 0.91010349849361 0.58989650150639 0.33989650150639 178.490 > 73 77 Hf 0.41010349849361 0.08989650150639 0.83989650150639 178.490 > 73 78 Hf 0.91010349849361 0.08989650150639 0.83989650150639 178.490 > 73 79 Hf 0.41010349849361 0.58989650150639 0.83989650150639 178.490 > 73 80 Hf 0.91010349849361 0.58989650150639 0.83989650150639 178.490 > 73 81 Hf 0.08989650150639 0.33989650150639 0.41010349849361 178.490 > 81 82 Hf 0.58989650150639 0.33989650150639 0.41010349849361 178.490 > 81 83 Hf 0.08989650150639 0.83989650150639 0.41010349849361 178.490 > 81 84 Hf 0.58989650150639 0.83989650150639 0.41010349849361 178.490 > 81 85 Hf 0.08989650150639 0.33989650150639 0.91010349849361 178.490 > 81 86 Hf 0.58989650150639 0.33989650150639 0.91010349849361 178.490 > 81 87 Hf 0.08989650150639 0.83989650150639 0.91010349849361 178.490 > 81 88 Hf 0.58989650150639 0.83989650150639 0.91010349849361 178.490 > 81 89 Hf 0.16010349849361 0.16010349849361 0.16010349849361 178.490 > 89 90 Hf 0.66010349849361 0.16010349849361 0.16010349849361 178.490 > 89 91 Hf 0.16010349849361 0.66010349849361 0.16010349849361 178.490 > 89 92 Hf 0.66010349849361 0.66010349849361 0.16010349849361 178.490 > 89 93 Hf 0.16010349849361 0.16010349849361 0.66010349849361 178.490 > 89 94 Hf 0.66010349849361 0.16010349849361 0.66010349849361 178.490 > 89 95 Hf 0.16010349849361 0.66010349849361 0.66010349849361 178.490 > 89 96 Hf 0.66010349849361 0.66010349849361 0.66010349849361 178.490 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.2819540 0.0000000 0.0000000 0.0000000 7.2819540 0.0000000 0.0000000 0.0000000 7.2819540 -------------------------- Born effective charges -------------------------- 1 O -3.0245790 -0.6966558 -0.6674656 -0.6674656 -3.0245790 0.6966558 -0.6966558 0.6674656 -3.0245790 2 O -3.0245790 0.6966558 -0.6674656 0.6674656 -3.0245790 -0.6966558 -0.6966558 -0.6674656 -3.0245790 3 O -3.0245790 0.6966558 0.6674656 0.6674656 -3.0245790 0.6966558 0.6966558 0.6674656 -3.0245790 4 O -3.0245790 -0.6966558 0.6674656 -0.6674656 -3.0245790 -0.6966558 0.6966558 -0.6674656 -3.0245790 5 S -2.0380743 0.2030911 0.0118873 -0.0118873 -2.0380743 -0.2030911 -0.2030911 0.0118873 -2.0380743 6 S -2.0380743 -0.2030911 0.0118873 0.0118873 -2.0380743 0.2030911 -0.2030911 -0.0118873 -2.0380743 7 S -2.0380743 -0.2030911 -0.0118873 0.0118873 -2.0380743 -0.2030911 0.2030911 0.0118873 -2.0380743 8 S -2.0380743 0.2030911 -0.0118873 -0.0118873 -2.0380743 0.2030911 0.2030911 -0.0118873 -2.0380743 9 Hf 5.0626533 0.1337490 -0.3034251 0.3034251 5.0626533 0.1337490 -0.1337490 0.3034251 5.0626533 10 Hf 5.0626533 0.1337490 0.3034251 0.3034251 5.0626533 -0.1337490 0.1337490 -0.3034251 5.0626533 11 Hf 5.0626533 -0.1337490 0.3034251 -0.3034251 5.0626533 0.1337490 0.1337490 0.3034251 5.0626533 12 Hf 5.0626533 -0.1337490 -0.3034251 -0.3034251 5.0626533 -0.1337490 -0.1337490 -0.3034251 5.0626533 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (zzz) -0.00000007 (zzz) -0.00000007 (zzz) 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 ... [ 9 9 9 ] 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: 0.74, Number of G-points: 305, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 45 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 3.148 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 5.741 ( 0.000 0.000 0.000) 0.000 5.741 ( 0.000 0.000 0.000) 0.000 5.741 ( 0.000 0.000 0.000) 0.000 6.970 ( 0.000 0.000 0.000) 0.000 6.970 ( 0.000 0.000 0.000) 0.000 6.970 ( 0.000 0.000 0.000) 0.000 7.422 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 7.786 ( 0.000 0.000 0.000) 0.000 7.786 ( 0.000 0.000 0.000) 0.000 8.327 ( 0.000 0.000 0.000) 0.000 8.327 ( 0.000 0.000 0.000) 0.000 8.327 ( 0.000 0.000 0.000) 0.000 9.262 ( 0.000 0.000 0.000) 0.000 10.656 ( 0.000 0.000 0.000) 0.000 10.656 ( 0.000 0.000 0.000) 0.000 10.656 ( 0.000 0.000 0.000) 0.000 15.875 ( 0.000 0.000 0.000) 0.000 15.875 ( 0.000 0.000 0.000) 0.000 16.136 ( 0.000 0.000 0.000) 0.000 16.136 ( 0.000 0.000 0.000) 0.000 16.136 ( 0.000 0.000 0.000) 0.000 18.153 ( 0.000 0.000 0.000) 0.000 18.153 ( 0.000 0.000 0.000) 0.000 18.153 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 28.315 0.000 0.000) 28.315 0.574 ( 26.697 0.000 0.000) 26.697 1.001 ( 49.060 0.000 0.000) 49.060 3.113 ( -3.349 0.000 0.000) 3.349 3.141 ( -1.488 0.000 0.000) 1.488 3.645 ( -4.145 0.000 0.000) 4.145 3.739 ( -9.609 0.000 0.000) 9.609 4.078 ( 9.560 0.000 0.000) 9.560 4.145 ( 9.587 0.000 0.000) 9.587 5.622 ( -7.828 0.000 0.000) 7.828 5.762 ( -2.840 0.000 0.000) 2.840 5.785 ( 0.381 0.000 0.000) 0.381 6.910 ( -4.649 0.000 0.000) 4.649 6.998 ( 1.811 0.000 0.000) 1.811 7.015 ( -10.752 0.000 0.000) 10.752 7.552 ( 7.184 0.000 0.000) 7.184 7.652 ( 1.874 0.000 0.000) 1.874 7.733 ( 8.135 0.000 0.000) 8.135 7.759 ( -2.347 0.000 0.000) 2.347 7.815 ( 3.767 0.000 0.000) 3.767 8.087 ( 1.606 0.000 0.000) 1.606 8.266 ( -3.088 0.000 0.000) 3.088 8.389 ( 3.278 0.000 0.000) 3.278 9.240 ( -1.537 0.000 0.000) 1.537 9.664 ( 1.041 0.000 0.000) 1.041 10.581 ( -5.478 0.000 0.000) 5.478 10.658 ( -0.489 0.000 0.000) 0.489 10.687 ( 1.095 0.000 0.000) 1.095 15.879 ( 0.516 0.000 0.000) 0.516 15.883 ( 0.836 0.000 0.000) 0.836 16.119 ( -1.072 0.000 0.000) 1.072 16.146 ( 0.285 0.000 0.000) 0.285 17.690 ( 1.321 0.000 0.000) 1.321 18.043 ( -5.251 0.000 0.000) 5.251 18.259 ( 4.977 0.000 0.000) 4.977 19.105 ( -3.937 0.000 0.000) 3.937 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 27.258 0.000 0.000) 27.258 1.081 ( 24.846 0.000 0.000) 24.846 1.885 ( 38.209 0.000 0.000) 38.209 3.042 ( -3.825 0.000 0.000) 3.825 3.058 ( -5.721 0.000 0.000) 5.721 3.576 ( -6.735 0.000 0.000) 6.735 3.607 ( 0.770 0.000 0.000) 0.770 4.290 ( 11.400 0.000 0.000) 11.400 4.309 ( 6.841 0.000 0.000) 6.841 5.433 ( -11.386 0.000 0.000) 11.386 5.690 ( -3.996 0.000 0.000) 3.996 5.763 ( -2.386 0.000 0.000) 2.386 6.803 ( -5.754 0.000 0.000) 5.754 6.814 ( -9.132 0.000 0.000) 9.132 7.042 ( 2.613 0.000 0.000) 2.613 7.598 ( -2.256 0.000 0.000) 2.256 7.706 ( 3.295 0.000 0.000) 3.295 7.718 ( -1.208 0.000 0.000) 1.208 7.922 ( 9.597 0.000 0.000) 9.597 7.948 ( 8.076 0.000 0.000) 8.076 8.115 ( 1.130 0.000 0.000) 1.130 8.205 ( -2.998 0.000 0.000) 2.998 8.471 ( 5.862 0.000 0.000) 5.862 9.236 ( 1.886 0.000 0.000) 1.886 9.656 ( -2.382 0.000 0.000) 2.382 10.435 ( -9.326 0.000 0.000) 9.326 10.656 ( 0.503 0.000 0.000) 0.503 10.707 ( 0.995 0.000 0.000) 0.995 15.896 ( 1.189 0.000 0.000) 1.189 15.909 ( 1.853 0.000 0.000) 1.853 16.093 ( -1.576 0.000 0.000) 1.576 16.145 ( -0.469 0.000 0.000) 0.469 17.726 ( 2.210 0.000 0.000) 2.210 17.953 ( -3.780 0.000 0.000) 3.780 18.348 ( 4.153 0.000 0.000) 4.153 18.995 ( -7.037 0.000 0.000) 7.037 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 21.537 0.000 0.000) 21.537 1.603 ( 25.853 0.000 0.000) 25.853 2.341 ( 5.020 0.000 0.000) 5.020 2.833 ( -14.127 0.000 0.000) 14.127 3.169 ( 14.686 0.000 0.000) 14.686 3.478 ( -3.192 0.000 0.000) 3.192 3.687 ( 8.529 0.000 0.000) 8.529 4.400 ( 1.787 0.000 0.000) 1.787 4.509 ( 10.324 0.000 0.000) 10.324 5.174 ( -14.572 0.000 0.000) 14.572 5.620 ( -2.690 0.000 0.000) 2.690 5.701 ( -3.624 0.000 0.000) 3.624 6.668 ( -5.394 0.000 0.000) 5.394 6.696 ( -4.808 0.000 0.000) 4.808 7.105 ( 3.949 0.000 0.000) 3.949 7.501 ( -6.822 0.000 0.000) 6.822 7.713 ( 0.579 0.000 0.000) 0.579 7.765 ( 2.124 0.000 0.000) 2.124 8.061 ( 3.934 0.000 0.000) 3.934 8.074 ( 4.106 0.000 0.000) 4.106 8.132 ( 0.602 0.000 0.000) 0.602 8.157 ( -1.555 0.000 0.000) 1.555 8.652 ( 12.640 0.000 0.000) 12.640 9.314 ( 4.010 0.000 0.000) 4.010 9.577 ( -3.660 0.000 0.000) 3.660 10.216 ( -12.669 0.000 0.000) 12.669 10.680 ( 1.773 0.000 0.000) 1.773 10.725 ( 0.778 0.000 0.000) 0.778 15.926 ( 1.797 0.000 0.000) 1.797 15.956 ( 2.913 0.000 0.000) 2.913 16.056 ( -2.101 0.000 0.000) 2.101 16.125 ( -1.610 0.000 0.000) 1.610 17.773 ( 2.475 0.000 0.000) 2.475 17.895 ( -2.232 0.000 0.000) 2.232 18.430 ( 4.365 0.000 0.000) 4.365 18.838 ( -8.539 0.000 0.000) 8.539 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 17.814 0.000 0.000) 17.814 2.087 ( 22.983 0.000 0.000) 22.983 2.228 ( -12.284 0.000 0.000) 12.284 2.503 ( -19.049 0.000 0.000) 19.049 3.391 ( 5.149 0.000 0.000) 5.149 3.439 ( -1.313 0.000 0.000) 1.313 4.002 ( 20.973 0.000 0.000) 20.973 4.336 ( -9.977 0.000 0.000) 9.977 4.691 ( 8.514 0.000 0.000) 8.514 4.890 ( -12.786 0.000 0.000) 12.786 5.596 ( 0.372 0.000 0.000) 0.372 5.632 ( -3.020 0.000 0.000) 3.020 6.605 ( -1.007 0.000 0.000) 1.007 6.622 ( -2.509 0.000 0.000) 2.509 7.206 ( 6.353 0.000 0.000) 6.353 7.350 ( -7.965 0.000 0.000) 7.965 7.739 ( 1.871 0.000 0.000) 1.871 7.774 ( -1.140 0.000 0.000) 1.140 8.103 ( 1.409 0.000 0.000) 1.409 8.118 ( 0.736 0.000 0.000) 0.736 8.135 ( -0.200 0.000 0.000) 0.200 8.142 ( -0.477 0.000 0.000) 0.477 8.942 ( 15.618 0.000 0.000) 15.618 9.227 ( -11.990 0.000 0.000) 11.990 9.671 ( 12.051 0.000 0.000) 12.051 9.945 ( -14.438 0.000 0.000) 14.438 10.715 ( 1.485 0.000 0.000) 1.485 10.732 ( -0.207 0.000 0.000) 0.207 15.966 ( 2.222 0.000 0.000) 2.222 16.012 ( -2.357 0.000 0.000) 2.357 16.020 ( 3.335 0.000 0.000) 3.335 16.081 ( -2.776 0.000 0.000) 2.776 17.819 ( 2.166 0.000 0.000) 2.166 17.858 ( -1.759 0.000 0.000) 1.759 18.531 ( 6.073 0.000 0.000) 6.073 18.671 ( -8.034 0.000 0.000) 8.034 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 17.764 17.925 0.000) 25.236 0.797 ( 19.198 19.340 0.000) 27.251 1.431 ( 34.677 34.376 0.000) 48.828 3.089 ( -2.565 -2.762 0.000) 3.769 3.126 ( -1.330 -0.822 0.000) 1.564 3.575 ( -4.284 -5.123 0.000) 6.678 3.727 ( -3.832 -2.841 0.000) 4.771 4.069 ( 3.855 3.255 0.000) 5.045 4.270 ( 8.076 8.321 0.000) 11.596 5.550 ( -6.436 -6.577 0.000) 9.202 5.744 ( -2.270 -2.010 0.000) 3.032 5.786 ( -0.331 -0.335 0.000) 0.471 6.873 ( -4.117 -4.685 0.000) 6.237 6.960 ( -4.432 0.521 0.000) 4.462 7.028 ( 1.274 -3.402 0.000) 3.632 7.595 ( 4.312 0.955 0.000) 4.417 7.624 ( -2.662 2.457 0.000) 3.623 7.770 ( 2.003 -1.132 0.000) 2.300 7.786 ( 5.283 5.744 0.000) 7.804 7.831 ( 1.688 3.165 0.000) 3.587 8.108 ( 2.732 2.640 0.000) 3.800 8.289 ( 2.178 -0.967 0.000) 2.383 8.426 ( 1.176 4.063 0.000) 4.230 9.214 ( -1.895 -1.941 0.000) 2.713 9.677 ( 0.825 0.718 0.000) 1.094 10.541 ( -4.392 -4.218 0.000) 6.089 10.648 ( -0.566 -0.847 0.000) 1.019 10.687 ( -0.091 0.112 0.000) 0.145 15.878 ( 0.284 0.319 0.000) 0.427 15.889 ( 0.718 0.714 0.000) 1.013 16.114 ( -0.662 -0.610 0.000) 0.900 16.151 ( 0.234 0.234 0.000) 0.331 17.676 ( -0.179 0.054 0.000) 0.187 17.999 ( -3.404 -3.677 0.000) 5.011 18.298 ( 3.293 3.233 0.000) 4.615 19.086 ( -2.862 -2.826 0.000) 4.022 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 23.551 6.578 0.000) 24.452 1.221 ( 22.458 13.229 0.000) 26.064 2.140 ( 32.994 22.248 0.000) 39.794 3.027 ( -4.406 -2.794 0.000) 5.217 3.059 ( -4.027 1.702 0.000) 4.372 3.519 ( -1.917 -4.218 0.000) 4.633 3.633 ( -3.133 1.191 0.000) 3.352 4.210 ( 8.945 -2.833 0.000) 9.383 4.418 ( 6.587 5.825 0.000) 8.794 5.386 ( -10.044 -4.584 0.000) 11.041 5.678 ( -3.939 -1.144 0.000) 4.102 5.761 ( -2.207 -0.293 0.000) 2.227 6.773 ( -5.449 -2.531 0.000) 6.008 6.841 ( -6.751 2.534 0.000) 7.211 7.066 ( 2.647 1.124 0.000) 2.876 7.609 ( -0.436 -2.480 0.000) 2.518 7.658 ( 1.656 0.100 0.000) 1.659 7.748 ( -2.711 3.421 0.000) 4.365 7.848 ( 5.141 -3.704 0.000) 6.336 8.014 ( 10.467 3.572 0.000) 11.060 8.171 ( 3.273 4.987 0.000) 5.965 8.314 ( -1.590 7.559 0.000) 7.725 8.459 ( 4.774 -0.284 0.000) 4.783 9.208 ( 2.185 -2.506 0.000) 3.325 9.664 ( -2.873 0.251 0.000) 2.884 10.407 ( -9.007 -2.919 0.000) 9.468 10.644 ( 0.297 -1.114 0.000) 1.153 10.689 ( 0.360 -1.530 0.000) 1.572 15.894 ( 1.209 0.022 0.000) 1.209 15.913 ( 1.786 0.561 0.000) 1.872 16.093 ( -1.398 -0.102 0.000) 1.401 16.150 ( -0.391 0.416 0.000) 0.570 17.691 ( 1.556 -2.381 0.000) 2.844 17.935 ( -2.897 -1.829 0.000) 3.426 18.369 ( 3.768 1.898 0.000) 4.219 18.991 ( -6.435 -0.940 0.000) 6.503 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 21.749 2.414 0.000) 21.883 1.662 ( 21.937 8.859 0.000) 23.658 2.517 ( 2.049 14.831 0.000) 14.972 2.844 ( -12.349 1.119 0.000) 12.400 3.162 ( 13.412 -0.161 0.000) 13.413 3.460 ( -3.329 -1.648 0.000) 3.715 3.693 ( 10.198 0.801 0.000) 10.229 4.371 ( 5.554 -2.002 0.000) 5.904 4.532 ( 5.595 1.429 0.000) 5.775 5.155 ( -13.296 -1.966 0.000) 13.441 5.608 ( -2.645 -1.102 0.000) 2.866 5.703 ( -3.520 0.085 0.000) 3.521 6.676 ( -4.006 0.439 0.000) 4.030 6.720 ( -5.125 2.686 0.000) 5.786 7.136 ( 4.602 2.848 0.000) 5.412 7.543 ( -6.031 2.386 0.000) 6.485 7.696 ( 2.135 -1.180 0.000) 2.439 7.729 ( 0.568 -1.375 0.000) 1.488 7.931 ( 3.066 -5.523 0.000) 6.316 8.143 ( 0.068 2.921 0.000) 2.922 8.235 ( 1.640 6.214 0.000) 6.427 8.259 ( 0.412 9.141 0.000) 9.151 8.642 ( 13.204 -0.994 0.000) 13.241 9.306 ( 6.062 -0.989 0.000) 6.142 9.565 ( -5.495 -1.135 0.000) 5.611 10.192 ( -12.571 -2.418 0.000) 12.801 10.661 ( 1.321 -1.775 0.000) 2.213 10.699 ( 0.584 -2.398 0.000) 2.468 15.923 ( 1.682 -0.146 0.000) 1.689 15.958 ( 2.645 0.349 0.000) 2.668 16.061 ( -1.730 0.353 0.000) 1.766 16.133 ( -1.407 0.733 0.000) 1.586 17.732 ( 2.502 -3.382 0.000) 4.207 17.885 ( -2.224 -1.131 0.000) 2.495 18.448 ( 4.373 1.675 0.000) 4.683 18.845 ( -8.053 0.379 0.000) 8.062 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 15.914 2.056 0.000) 16.047 2.044 ( 13.086 1.558 0.000) 13.179 2.415 ( -5.364 12.860 0.000) 13.934 2.565 ( -15.079 6.229 0.000) 16.315 3.354 ( 4.762 -3.201 0.000) 5.738 3.409 ( -2.015 -2.693 0.000) 3.364 4.032 ( 20.548 2.768 0.000) 20.734 4.347 ( -9.002 1.086 0.000) 9.068 4.674 ( 8.785 -1.678 0.000) 8.944 4.885 ( -12.902 -0.350 0.000) 12.907 5.588 ( 0.767 -0.754 0.000) 1.075 5.632 ( -3.304 -0.073 0.000) 3.305 6.627 ( -0.793 2.016 0.000) 2.167 6.644 ( -2.458 2.352 0.000) 3.402 7.250 ( 6.907 4.135 0.000) 8.050 7.400 ( -7.898 4.261 0.000) 8.975 7.731 ( 1.407 -0.947 0.000) 1.696 7.744 ( 0.273 -2.561 0.000) 2.576 7.985 ( 2.994 -4.305 0.000) 5.243 8.064 ( -5.000 -0.104 0.000) 5.001 8.265 ( 1.817 7.162 0.000) 7.388 8.287 ( -0.009 7.517 0.000) 7.517 8.943 ( 16.181 -0.019 0.000) 16.181 9.239 ( -12.454 0.880 0.000) 12.485 9.642 ( 12.468 -2.747 0.000) 12.767 9.921 ( -14.542 -2.309 0.000) 14.724 10.689 ( 1.264 -2.465 0.000) 2.770 10.704 ( -0.233 -2.633 0.000) 2.643 15.959 ( 1.965 -0.450 0.000) 2.016 15.991 ( -0.518 -0.820 0.000) 0.970 16.047 ( 1.493 1.632 0.000) 2.212 16.094 ( -2.443 1.187 0.000) 2.716 17.786 ( 2.867 -2.977 0.000) 4.133 17.840 ( -2.499 -1.825 0.000) 3.095 18.549 ( 6.015 1.708 0.000) 6.253 18.686 ( -7.711 1.313 0.000) 7.822 ======================= Grid point 19 (10/45) ======================= q-point: ( 0.11 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 7.022 24.131 0.000) 25.132 1.219 ( 12.900 22.151 0.000) 25.633 2.123 ( 21.287 31.266 0.000) 37.824 3.024 ( -1.641 -3.046 0.000) 3.459 3.083 ( 1.920 -3.585 0.000) 4.067 3.487 ( -4.653 -3.109 0.000) 5.596 3.667 ( 1.719 -1.759 0.000) 2.459 4.188 ( -3.463 7.583 0.000) 8.336 4.428 ( 5.833 7.364 0.000) 9.394 5.380 ( -4.892 -10.547 0.000) 11.626 5.688 ( -0.716 -3.252 0.000) 3.330 5.764 ( -0.154 -1.939 0.000) 1.945 6.762 ( -2.280 -5.801 0.000) 6.233 6.884 ( 4.318 -6.912 0.000) 8.150 7.035 ( -1.014 3.729 0.000) 3.865 7.567 ( 0.586 -3.028 0.000) 3.085 7.701 ( -2.559 0.897 0.000) 2.712 7.783 ( -2.124 5.691 0.000) 6.075 7.869 ( 7.953 2.498 0.000) 8.336 7.948 ( -3.455 6.334 0.000) 7.215 8.147 ( 3.899 -0.166 0.000) 3.902 8.279 ( 5.370 1.375 0.000) 5.543 8.519 ( 3.386 5.825 0.000) 6.738 9.206 ( -2.652 2.163 0.000) 3.423 9.660 ( 0.138 -3.068 0.000) 3.072 10.410 ( -2.795 -8.900 0.000) 9.329 10.639 ( -1.281 0.309 0.000) 1.318 10.694 ( -1.272 0.584 0.000) 1.400 15.896 ( 0.145 1.407 0.000) 1.415 15.913 ( 0.570 1.806 0.000) 1.893 16.095 ( -0.040 -1.268 0.000) 1.269 16.150 ( 0.406 -0.446 0.000) 0.603 17.700 ( -2.193 2.049 0.000) 3.001 17.924 ( -2.130 -3.563 0.000) 4.151 18.367 ( 1.836 3.641 0.000) 4.078 18.992 ( -0.910 -6.369 0.000) 6.434 ======================= Grid point 20 (11/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 14.781 15.885 0.000) 21.698 1.537 ( 18.197 17.671 0.000) 25.365 2.583 ( 20.803 16.307 0.000) 26.432 2.979 ( -3.044 -0.793 0.000) 3.146 3.104 ( 0.522 3.465 0.000) 3.504 3.446 ( 1.559 -1.382 0.000) 2.083 3.647 ( -3.019 0.484 0.000) 3.058 4.202 ( 5.002 2.094 0.000) 5.423 4.519 ( 3.102 4.178 0.000) 5.204 5.258 ( -7.176 -8.287 0.000) 10.962 5.650 ( -3.070 -1.540 0.000) 3.434 5.748 ( -1.595 -1.141 0.000) 1.961 6.718 ( -2.048 -2.585 0.000) 3.298 6.895 ( -3.967 1.518 0.000) 4.247 7.066 ( 5.218 0.407 0.000) 5.234 7.587 ( -1.455 -1.601 0.000) 2.164 7.647 ( 0.837 1.076 0.000) 1.363 7.787 ( 0.836 0.267 0.000) 0.878 7.873 ( -2.848 5.239 0.000) 5.963 8.063 ( 9.810 1.099 0.000) 9.872 8.247 ( 5.889 0.651 0.000) 5.925 8.389 ( 5.646 1.429 0.000) 5.824 8.551 ( -0.652 8.920 0.000) 8.944 9.178 ( 1.418 1.022 0.000) 1.747 9.637 ( -3.202 -3.586 0.000) 4.808 10.310 ( -7.502 -7.163 0.000) 10.372 10.621 ( -0.415 -0.770 0.000) 0.875 10.664 ( -1.448 -0.708 0.000) 1.612 15.907 ( 0.899 1.320 0.000) 1.597 15.935 ( 1.724 1.780 0.000) 2.478 16.086 ( -0.861 -0.651 0.000) 1.079 16.156 ( 0.113 0.054 0.000) 0.125 17.663 ( -1.017 -0.279 0.000) 1.054 17.886 ( -1.770 -2.889 0.000) 3.388 18.417 ( 3.151 2.919 0.000) 4.295 18.943 ( -4.060 -3.947 0.000) 5.663 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 17.503 8.447 0.000) 19.435 1.900 ( 17.537 13.803 0.000) 22.317 2.738 ( -4.573 2.621 0.000) 5.271 2.892 ( -6.112 3.924 0.000) 7.263 3.190 ( 6.958 2.832 0.000) 7.512 3.462 ( -3.835 4.666 0.000) 6.039 3.720 ( 15.201 1.919 0.000) 15.321 4.354 ( 8.801 0.850 0.000) 8.842 4.543 ( -0.455 -0.590 0.000) 0.745 5.098 ( -9.254 -3.817 0.000) 10.010 5.585 ( -2.779 -1.078 0.000) 2.981 5.699 ( -3.299 -0.608 0.000) 3.355 6.685 ( -1.150 0.767 0.000) 1.382 6.796 ( -5.048 4.460 0.000) 6.736 7.193 ( 7.195 2.474 0.000) 7.608 7.545 ( -2.376 -0.870 0.000) 2.530 7.682 ( 1.364 -1.548 0.000) 2.063 7.759 ( -2.777 4.260 0.000) 5.085 7.877 ( 2.910 0.590 0.000) 2.969 8.196 ( 2.082 1.673 0.000) 2.671 8.346 ( 2.785 4.058 0.000) 4.922 8.430 ( -2.759 6.749 0.000) 7.291 8.625 ( 12.316 0.508 0.000) 12.327 9.288 ( 8.493 0.160 0.000) 8.494 9.523 ( -7.619 -3.639 0.000) 8.444 10.118 ( -11.684 -5.202 0.000) 12.790 10.620 ( 0.250 -2.016 0.000) 2.032 10.647 ( -0.335 -2.484 0.000) 2.506 15.929 ( 1.300 0.868 0.000) 1.563 15.976 ( 1.970 1.525 0.000) 2.491 16.067 ( -0.707 0.205 0.000) 0.736 16.150 ( -0.817 0.855 0.000) 1.183 17.668 ( 1.543 -2.621 0.000) 3.041 17.846 ( -2.443 -2.792 0.000) 3.710 18.491 ( 4.390 2.682 0.000) 5.144 18.840 ( -6.112 -1.102 0.000) 6.210 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 14.718 4.440 0.000) 15.373 2.154 ( 4.355 7.636 0.000) 8.791 2.618 ( -2.066 6.503 0.000) 6.823 2.732 ( -9.542 8.243 0.000) 12.609 3.293 ( 3.901 -1.980 0.000) 4.375 3.370 ( -4.326 0.405 0.000) 4.345 4.091 ( 18.494 2.530 0.000) 18.666 4.372 ( -8.894 1.004 0.000) 8.950 4.638 ( 11.407 -1.177 0.000) 11.467 4.884 ( -12.299 0.447 0.000) 12.307 5.568 ( 1.337 -1.263 0.000) 1.839 5.625 ( -3.865 -0.764 0.000) 3.940 6.679 ( 0.642 3.227 0.000) 3.290 6.715 ( -3.030 4.489 0.000) 5.416 7.340 ( 7.437 4.064 0.000) 8.474 7.472 ( -5.407 1.957 0.000) 5.750 7.697 ( 0.567 -1.910 0.000) 1.992 7.716 ( -1.440 0.644 0.000) 1.578 7.973 ( 6.635 3.196 0.000) 7.365 8.123 ( -7.623 5.310 0.000) 9.290 8.376 ( 1.541 3.670 0.000) 3.980 8.402 ( -0.893 3.597 0.000) 3.706 8.932 ( 16.826 -1.225 0.000) 16.870 9.242 ( -13.449 -1.040 0.000) 13.489 9.580 ( 13.202 -2.916 0.000) 13.520 9.860 ( -14.159 -3.699 0.000) 14.634 10.630 ( 0.666 -3.100 0.000) 3.171 10.642 ( -0.382 -3.308 0.000) 3.330 15.958 ( 1.599 0.423 0.000) 1.654 15.986 ( -0.986 0.341 0.000) 1.043 16.080 ( 2.017 1.687 0.000) 2.629 16.123 ( -1.925 1.558 0.000) 2.477 17.718 ( 3.303 -3.532 0.000) 4.836 17.788 ( -3.439 -3.333 0.000) 4.789 18.591 ( 5.700 2.363 0.000) 6.170 18.713 ( -6.506 1.152 0.000) 6.607 ======================= Grid point 28 (14/45) ======================= q-point: ( 0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 4.171 21.659 0.000) 22.057 1.656 ( 7.617 22.313 0.000) 23.577 2.457 ( 9.971 1.037 0.000) 10.025 2.862 ( 2.394 -13.113 0.000) 13.330 3.196 ( 2.892 13.877 0.000) 14.175 3.457 ( -1.251 -0.402 0.000) 1.314 3.711 ( 2.042 8.406 0.000) 8.651 4.325 ( -4.888 5.082 0.000) 7.051 4.557 ( 2.601 5.814 0.000) 6.369 5.138 ( -3.295 -13.707 0.000) 14.097 5.631 ( 0.665 -2.125 0.000) 2.227 5.712 ( 0.689 -3.203 0.000) 3.277 6.668 ( 0.556 -3.346 0.000) 3.392 6.758 ( 5.173 -5.529 0.000) 7.572 7.121 ( 1.012 4.888 0.000) 4.991 7.484 ( -0.082 -5.441 0.000) 5.442 7.705 ( -0.379 0.797 0.000) 0.883 7.862 ( 7.195 -0.558 0.000) 7.216 7.939 ( -7.277 5.249 0.000) 8.973 8.033 ( -2.898 2.365 0.000) 3.740 8.131 ( 2.664 0.190 0.000) 2.671 8.293 ( 6.275 -1.368 0.000) 6.422 8.695 ( 3.704 12.187 0.000) 12.737 9.310 ( -0.802 6.761 0.000) 6.808 9.558 ( -1.651 -5.844 0.000) 6.073 10.196 ( -2.212 -12.659 0.000) 12.851 10.661 ( -1.697 1.703 0.000) 2.404 10.707 ( -1.813 0.606 0.000) 1.911 15.931 ( 0.496 2.060 0.000) 2.119 15.960 ( 0.534 2.919 0.000) 2.968 16.064 ( 0.474 -1.879 0.000) 1.938 16.130 ( 0.569 -1.581 0.000) 1.681 17.746 ( -2.850 2.442 0.000) 3.753 17.865 ( -2.172 -2.410 0.000) 3.244 18.444 ( 1.466 4.362 0.000) 4.602 18.846 ( 0.463 -8.070 0.000) 8.083 ======================= Grid point 29 (15/45) ======================= q-point: ( 0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 7.773 18.749 0.000) 20.296 1.887 ( 14.205 17.142 0.000) 22.263 2.638 ( 6.320 -5.995 0.000) 8.711 2.895 ( 0.410 -9.842 0.000) 9.850 3.252 ( 0.999 7.719 0.000) 7.783 3.506 ( 8.104 2.589 0.000) 8.507 3.739 ( 0.123 14.057 0.000) 14.057 4.277 ( 1.480 4.647 0.000) 4.877 4.578 ( -0.819 1.924 0.000) 2.091 5.064 ( -3.695 -11.226 0.000) 11.818 5.626 ( -1.595 -0.732 0.000) 1.755 5.713 ( -0.851 -2.420 0.000) 2.565 6.688 ( 1.308 -0.220 0.000) 1.326 6.859 ( 3.500 -3.995 0.000) 5.311 7.142 ( 2.400 6.458 0.000) 6.890 7.516 ( 2.120 -4.787 0.000) 5.235 7.682 ( -1.777 1.815 0.000) 2.540 7.854 ( -0.638 5.096 0.000) 5.135 7.936 ( -1.516 0.407 0.000) 1.570 8.064 ( 7.131 -0.081 0.000) 7.131 8.216 ( 6.605 -1.903 0.000) 6.874 8.385 ( 3.239 -2.823 0.000) 4.297 8.759 ( 1.557 12.001 0.000) 12.102 9.288 ( -0.183 9.668 0.000) 9.670 9.515 ( -3.187 -8.378 0.000) 8.964 10.121 ( -5.499 -11.820 0.000) 13.036 10.624 ( -1.817 0.953 0.000) 2.051 10.659 ( -2.753 0.078 0.000) 2.754 15.943 ( 0.636 2.198 0.000) 2.288 15.984 ( 1.825 3.042 0.000) 3.548 16.066 ( -0.214 -1.343 0.000) 1.360 16.147 ( 0.947 -1.124 0.000) 1.469 17.677 ( -3.331 1.469 0.000) 3.640 17.826 ( -1.941 -3.080 0.000) 3.640 18.487 ( 2.844 4.267 0.000) 5.128 18.841 ( -1.203 -6.124 0.000) 6.241 ======================= Grid point 30 (16/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 11.459 13.118 0.000) 17.418 2.172 ( 13.434 13.224 0.000) 18.851 2.673 ( -2.231 -6.891 0.000) 7.243 2.872 ( -2.773 -6.551 0.000) 7.113 3.261 ( 1.421 5.275 0.000) 5.463 3.600 ( -4.369 2.206 0.000) 4.894 3.832 ( 13.136 12.702 0.000) 18.273 4.408 ( 10.930 3.017 0.000) 11.339 4.514 ( -5.619 -0.655 0.000) 5.657 5.001 ( -3.083 -6.150 0.000) 6.879 5.573 ( -3.096 0.005 0.000) 3.096 5.674 ( -3.081 -2.000 0.000) 3.673 6.716 ( 1.570 2.476 0.000) 2.931 6.862 ( -2.388 1.416 0.000) 2.776 7.249 ( 7.485 3.987 0.000) 8.480 7.520 ( -1.549 -2.333 0.000) 2.801 7.667 ( 0.352 1.017 0.000) 1.076 7.842 ( -2.978 2.894 0.000) 4.153 7.946 ( 4.872 5.944 0.000) 7.686 8.189 ( 4.476 -2.090 0.000) 4.940 8.375 ( 5.959 -1.001 0.000) 6.043 8.438 ( 3.139 -4.716 0.000) 5.665 8.748 ( -0.030 10.837 0.000) 10.837 9.347 ( 4.495 5.135 0.000) 6.825 9.414 ( -5.513 -6.350 0.000) 8.410 9.978 ( -8.906 -9.112 0.000) 12.742 10.594 ( -1.249 -0.546 0.000) 1.363 10.612 ( -1.810 -1.055 0.000) 2.095 15.957 ( 0.810 1.840 0.000) 2.010 16.015 ( 0.463 2.016 0.000) 2.069 16.070 ( 1.308 0.311 0.000) 1.344 16.160 ( 0.197 -0.047 0.000) 0.203 17.638 ( -0.407 -0.404 0.000) 0.573 17.780 ( -2.844 -3.767 0.000) 4.720 18.555 ( 3.926 3.739 0.000) 5.422 18.798 ( -3.080 -3.077 0.000) 4.354 ======================= Grid point 31 (17/45) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 11.971 8.182 0.000) 14.500 2.314 ( -2.477 8.243 0.000) 8.607 2.654 ( 4.011 -2.954 0.000) 4.982 2.783 ( -6.347 -3.318 0.000) 7.162 3.327 ( 5.265 5.931 0.000) 7.931 3.461 ( -7.816 7.508 0.000) 10.838 4.109 ( 13.446 -0.521 0.000) 13.456 4.347 ( -10.393 -4.249 0.000) 11.228 4.673 ( 13.739 5.090 0.000) 14.652 4.900 ( -8.291 0.756 0.000) 8.325 5.543 ( 0.827 -1.115 0.000) 1.388 5.599 ( -4.052 -1.872 0.000) 4.463 6.752 ( 2.176 4.007 0.000) 4.560 6.804 ( -3.024 3.966 0.000) 4.987 7.389 ( 5.947 1.186 0.000) 6.064 7.475 ( -3.014 -1.138 0.000) 3.222 7.693 ( 2.445 1.962 0.000) 3.135 7.763 ( -4.306 3.265 0.000) 5.404 8.088 ( 8.397 7.346 0.000) 11.157 8.217 ( -2.708 2.177 0.000) 3.475 8.410 ( 0.176 -0.967 0.000) 0.983 8.433 ( -2.900 2.063 0.000) 3.558 8.902 ( 13.883 -1.303 0.000) 13.944 9.184 ( -13.251 -5.050 0.000) 14.181 9.552 ( 11.113 0.419 0.000) 11.121 9.777 ( -11.180 -4.699 0.000) 12.128 10.579 ( -0.121 -1.846 0.000) 1.850 10.587 ( -0.818 -2.031 0.000) 2.189 15.976 ( 1.170 1.305 0.000) 1.753 16.001 ( -1.268 0.921 0.000) 1.567 16.113 ( 2.397 1.658 0.000) 2.914 16.150 ( -1.216 1.071 0.000) 1.620 17.658 ( 2.297 -2.316 0.000) 3.262 17.717 ( -3.339 -3.571 0.000) 4.889 18.638 ( 4.439 2.358 0.000) 5.026 18.725 ( -4.188 -0.006 0.000) 4.188 ======================= Grid point 37 (18/45) ======================= q-point: ( 0.11 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 3.972 15.883 0.000) 16.372 2.065 ( 0.992 14.986 0.000) 15.019 2.350 ( 8.820 -5.364 0.000) 10.323 2.554 ( 4.496 -17.277 0.000) 17.853 3.383 ( -0.604 4.805 0.000) 4.843 3.442 ( 0.512 -1.656 0.000) 1.733 4.031 ( 3.000 20.007 0.000) 20.230 4.323 ( -0.962 -7.141 0.000) 7.206 4.677 ( -1.511 6.979 0.000) 7.141 4.865 ( -2.208 -12.618 0.000) 12.809 5.614 ( 1.364 0.494 0.000) 1.450 5.649 ( 1.258 -2.814 0.000) 3.082 6.637 ( 3.100 0.223 0.000) 3.108 6.672 ( 4.605 -3.170 0.000) 5.591 7.229 ( 2.101 6.108 0.000) 6.459 7.359 ( 1.267 -6.820 0.000) 6.936 7.742 ( 0.323 2.880 0.000) 2.898 7.810 ( 2.766 -3.677 0.000) 4.601 8.021 ( -4.692 2.793 0.000) 5.460 8.051 ( -2.389 -0.323 0.000) 2.410 8.168 ( 2.239 3.030 0.000) 3.768 8.236 ( 4.069 -3.626 0.000) 5.451 8.972 ( 2.608 15.019 0.000) 15.243 9.251 ( 2.033 -12.058 0.000) 12.228 9.637 ( -3.231 12.915 0.000) 13.313 9.922 ( -2.315 -14.738 0.000) 14.919 10.695 ( -1.905 1.446 0.000) 2.391 10.712 ( -1.973 -0.238 0.000) 1.987 15.975 ( 0.788 2.346 0.000) 2.475 16.018 ( 0.713 -0.251 0.000) 0.756 16.028 ( 0.676 1.324 0.000) 1.487 16.087 ( 0.640 -2.776 0.000) 2.849 17.790 ( -2.970 1.983 0.000) 3.571 17.826 ( -2.689 -1.734 0.000) 3.199 18.547 ( 1.537 6.142 0.000) 6.331 18.686 ( 1.304 -7.843 0.000) 7.951 ======================= Grid point 38 (19/45) ======================= q-point: ( 0.22 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 4.964 15.170 0.000) 15.961 2.171 ( 8.885 8.248 0.000) 12.123 2.500 ( 5.277 -3.876 0.000) 6.548 2.646 ( 4.052 -13.668 0.000) 14.256 3.374 ( -0.079 5.480 0.000) 5.480 3.472 ( 2.722 -4.148 0.000) 4.961 4.107 ( 3.432 17.524 0.000) 17.856 4.318 ( 1.098 -3.055 0.000) 3.247 4.634 ( -2.453 5.697 0.000) 6.203 4.825 ( -1.013 -12.293 0.000) 12.335 5.627 ( -0.569 0.907 0.000) 1.070 5.661 ( -0.399 -2.459 0.000) 2.491 6.712 ( 3.966 2.511 0.000) 4.694 6.777 ( 5.172 -3.936 0.000) 6.500 7.279 ( 3.087 6.942 0.000) 7.597 7.409 ( 3.233 -6.065 0.000) 6.873 7.739 ( -0.839 4.144 0.000) 4.228 7.839 ( -0.081 -5.315 0.000) 5.315 7.991 ( 1.954 4.770 0.000) 5.155 8.060 ( 3.956 -1.650 0.000) 4.286 8.216 ( 3.089 2.425 0.000) 3.927 8.297 ( 2.206 -5.088 0.000) 5.546 9.016 ( 0.937 13.650 0.000) 13.682 9.277 ( -0.266 -12.133 0.000) 12.136 9.564 ( -3.334 14.187 0.000) 14.574 9.856 ( -4.128 -14.599 0.000) 15.172 10.647 ( -2.767 1.053 0.000) 2.961 10.660 ( -3.124 -0.220 0.000) 3.131 15.989 ( 0.489 2.369 0.000) 2.419 16.033 ( 0.085 -1.911 0.000) 1.912 16.050 ( 2.082 3.309 0.000) 3.909 16.110 ( 1.650 -2.572 0.000) 3.056 17.715 ( -3.971 2.370 0.000) 4.625 17.767 ( -3.117 -2.854 0.000) 4.226 18.587 ( 2.396 5.815 0.000) 6.289 18.712 ( 1.086 -6.681 0.000) 6.769 ======================= Grid point 39 (20/45) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 6.977 13.820 0.000) 15.481 2.367 ( 10.080 0.928 0.000) 10.123 2.539 ( -1.312 -0.851 0.000) 1.564 2.693 ( 0.369 -10.322 0.000) 10.329 3.396 ( 2.697 7.721 0.000) 8.178 3.540 ( 3.450 -6.199 0.000) 7.095 4.120 ( -1.454 13.615 0.000) 13.693 4.338 ( -2.155 -8.292 0.000) 8.567 4.638 ( 5.174 10.540 0.000) 11.742 4.847 ( 2.885 -9.590 0.000) 10.014 5.587 ( -3.128 1.441 0.000) 3.444 5.627 ( -2.985 -2.458 0.000) 3.867 6.780 ( 2.814 3.706 0.000) 4.653 6.846 ( 1.616 -2.595 0.000) 3.057 7.351 ( 3.773 5.666 0.000) 6.807 7.452 ( 0.674 -4.372 0.000) 4.423 7.729 ( 0.523 4.959 0.000) 4.987 7.832 ( -0.530 -4.046 0.000) 4.080 8.080 ( 6.257 6.450 0.000) 8.986 8.155 ( 4.008 -1.154 0.000) 4.171 8.325 ( 8.452 -3.303 0.000) 9.075 8.333 ( 1.915 -3.826 0.000) 4.279 8.984 ( -4.108 12.291 0.000) 12.959 9.216 ( -6.103 -10.919 0.000) 12.509 9.539 ( 1.073 11.041 0.000) 11.093 9.768 ( -4.544 -11.650 0.000) 12.504 10.594 ( -2.462 0.285 0.000) 2.478 10.600 ( -2.660 -0.341 0.000) 2.681 15.995 ( 0.255 1.932 0.000) 1.949 16.026 ( -0.603 -0.927 0.000) 1.106 16.099 ( 2.639 2.485 0.000) 3.625 16.143 ( 1.465 -1.645 0.000) 2.203 17.653 ( -2.143 1.863 0.000) 2.839 17.707 ( -2.928 -3.436 0.000) 4.514 18.636 ( 2.489 4.423 0.000) 5.076 18.724 ( 0.029 -4.274 0.000) 4.274 ======================= Grid point 40 (21/45) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 7.622 9.794 0.000) 12.411 2.461 ( -6.019 3.289 0.000) 6.859 2.545 ( 7.533 -3.701 0.000) 8.393 2.658 ( -3.799 -7.865 0.000) 8.735 3.481 ( 5.390 7.808 0.000) 9.487 3.565 ( -1.830 0.775 0.000) 1.988 4.117 ( 2.614 2.795 0.000) 3.827 4.225 ( -7.210 -7.017 0.000) 10.061 4.799 ( 8.292 6.407 0.000) 10.479 4.890 ( -0.262 -2.377 0.000) 2.392 5.533 ( -1.277 0.341 0.000) 1.322 5.558 ( -3.295 -1.986 0.000) 3.847 6.824 ( 1.783 2.902 0.000) 3.406 6.851 ( -0.804 0.504 0.000) 0.948 7.411 ( 2.164 1.315 0.000) 2.532 7.443 ( -1.193 -1.823 0.000) 2.179 7.762 ( 2.497 4.193 0.000) 4.881 7.809 ( -1.888 0.394 0.000) 1.928 8.183 ( 3.088 0.775 0.000) 3.184 8.205 ( 0.819 -1.534 0.000) 1.739 8.406 ( 5.903 3.189 0.000) 6.710 8.472 ( 2.706 -0.743 0.000) 2.806 8.920 ( 0.908 4.163 0.000) 4.261 9.051 ( -9.619 -7.747 0.000) 12.350 9.594 ( 4.025 3.584 0.000) 5.390 9.680 ( -4.440 -4.856 0.000) 6.580 10.558 ( -0.881 -0.365 0.000) 0.954 10.562 ( -1.132 -0.661 0.000) 1.311 16.002 ( 0.428 1.089 0.000) 1.170 16.013 ( -0.664 0.059 0.000) 0.667 16.144 ( 1.648 1.326 0.000) 2.115 16.160 ( 0.059 -0.183 0.000) 0.192 17.634 ( 0.216 -0.051 0.000) 0.221 17.657 ( -1.973 -2.282 0.000) 3.016 18.681 ( 2.007 1.949 0.000) 2.798 18.713 ( -1.114 -1.163 0.000) 1.610 ======================= Grid point 91 (22/45) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 14.129 14.129 14.129) 24.472 0.945 ( 14.993 14.993 14.993) 25.969 1.758 ( 27.925 27.925 27.925) 48.368 3.091 ( -1.342 -1.342 -1.342) 2.324 3.101 ( -1.192 -1.192 -1.192) 2.065 3.506 ( -4.933 -4.933 -4.933) 8.544 3.741 ( -0.915 -0.915 -0.915) 1.586 4.058 ( 1.585 1.585 1.585) 2.746 4.352 ( 6.295 6.295 6.295) 10.904 5.484 ( -5.946 -5.946 -5.946) 10.299 5.744 ( -0.865 -0.865 -0.865) 1.498 5.774 ( -0.971 -0.971 -0.971) 1.682 6.892 ( -1.323 -1.323 -1.323) 2.292 6.944 ( -3.216 -3.216 -3.216) 5.570 6.965 ( -0.658 -0.658 -0.658) 1.139 7.605 ( -0.947 -0.947 -0.947) 1.640 7.727 ( 5.393 5.393 5.393) 9.342 7.751 ( 2.940 2.940 2.940) 5.092 7.818 ( 1.248 1.248 1.248) 2.161 7.823 ( 1.264 1.264 1.264) 2.190 8.108 ( 1.884 1.884 1.884) 3.264 8.304 ( 1.004 1.004 1.004) 1.738 8.476 ( 3.303 3.303 3.303) 5.721 9.182 ( -2.438 -2.438 -2.438) 4.222 9.694 ( 0.912 0.912 0.912) 1.579 10.499 ( -4.080 -4.080 -4.080) 7.067 10.649 ( -0.460 -0.460 -0.460) 0.797 10.672 ( -0.788 -0.788 -0.788) 1.365 15.879 ( 0.186 0.186 0.186) 0.323 15.894 ( 0.852 0.852 0.852) 1.475 16.110 ( -0.447 -0.447 -0.447) 0.773 16.153 ( 0.156 0.156 0.156) 0.270 17.668 ( -0.124 -0.124 -0.124) 0.215 17.958 ( -3.143 -3.143 -3.143) 5.445 18.331 ( 2.689 2.689 2.689) 4.658 19.066 ( -2.484 -2.484 -2.484) 4.303 ======================= Grid point 92 (23/45) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 21.562 7.013 7.775) 23.970 1.306 ( 19.971 10.286 9.834) 24.523 2.350 ( 27.521 20.139 18.902) 38.990 3.043 ( -2.086 1.720 -1.334) 3.015 3.054 ( -4.321 -2.593 2.130) 5.471 3.437 ( -1.436 -4.141 -5.513) 7.043 3.690 ( -2.593 1.318 2.797) 4.035 4.157 ( 7.436 -1.829 -3.075) 8.252 4.473 ( 5.447 3.518 3.960) 7.598 5.333 ( -9.284 -4.379 -4.778) 11.323 5.695 ( -3.405 0.302 0.891) 3.533 5.755 ( -1.356 -0.770 -0.602) 1.672 6.799 ( -5.609 2.694 0.159) 6.224 6.854 ( -4.899 -1.649 3.393) 6.184 7.033 ( 4.873 -0.349 -2.874) 5.669 7.595 ( -0.558 -0.923 0.366) 1.139 7.697 ( -2.807 4.345 -0.454) 5.193 7.809 ( 1.044 -1.482 7.180) 7.406 7.869 ( 3.472 1.307 2.291) 4.360 7.961 ( 8.176 2.208 -4.444) 9.564 8.166 ( 2.469 3.109 1.479) 4.237 8.338 ( 2.382 3.504 2.013) 4.691 8.535 ( 3.754 2.229 5.577) 7.082 9.168 ( 2.263 -3.290 -3.464) 5.286 9.678 ( -3.168 1.130 0.944) 3.494 10.376 ( -8.535 -3.500 -3.293) 9.795 10.633 ( -0.455 -0.724 -1.058) 1.360 10.671 ( 0.375 -1.995 -1.576) 2.570 15.893 ( 1.203 -0.051 0.072) 1.206 15.922 ( 1.941 0.916 0.950) 2.347 16.094 ( -1.175 -0.141 -0.028) 1.183 16.153 ( -0.341 0.252 0.230) 0.483 17.683 ( 1.612 -1.187 -0.724) 2.129 17.898 ( -2.748 -2.128 -2.729) 4.419 18.390 ( 3.192 1.892 1.775) 4.114 18.982 ( -5.890 -1.352 -1.291) 6.179 ======================= Grid point 93 (24/45) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 21.655 1.921 5.180) 22.348 1.698 ( 19.273 8.225 5.616) 21.694 2.613 ( -1.835 13.230 8.008) 15.573 2.872 ( -12.026 0.838 2.269) 12.267 3.183 ( 12.462 -0.930 2.212) 12.691 3.432 ( -0.178 -2.079 -1.748) 2.722 3.732 ( 9.932 1.918 3.275) 10.633 4.310 ( 6.763 -1.070 -4.418) 8.149 4.558 ( 3.339 -0.175 1.402) 3.626 5.118 ( -12.376 -1.779 -3.127) 12.888 5.634 ( -2.308 0.030 1.824) 2.942 5.714 ( -2.746 0.261 0.932) 2.911 6.707 ( -3.363 3.617 2.180) 5.398 6.761 ( -4.274 0.602 4.702) 6.383 7.140 ( 5.988 1.874 0.106) 6.275 7.542 ( -5.164 4.303 1.197) 6.827 7.677 ( 1.308 -1.630 -1.478) 2.560 7.820 ( -0.230 -2.503 7.071) 7.504 7.933 ( 2.734 -1.968 -0.058) 3.369 8.055 ( 0.657 3.982 -5.135) 6.532 8.204 ( 2.443 5.277 -1.074) 5.913 8.346 ( -1.829 4.709 4.483) 6.754 8.694 ( 12.440 -0.007 4.546) 13.244 9.285 ( 8.342 -2.445 -2.300) 8.992 9.566 ( -7.160 0.662 0.144) 7.192 10.166 ( -12.467 -2.913 -2.667) 13.078 10.641 ( 1.125 -1.965 -1.898) 2.954 10.681 ( 0.461 -2.449 -1.838) 3.097 15.925 ( 1.956 -0.303 0.294) 2.001 15.969 ( 2.649 0.775 1.032) 2.947 16.065 ( -1.628 0.173 0.332) 1.670 16.137 ( -1.335 0.600 0.409) 1.520 17.724 ( 2.368 -1.977 -1.023) 3.250 17.852 ( -2.014 -1.131 -2.611) 3.486 18.460 ( 4.108 1.394 1.145) 4.486 18.845 ( -7.658 -0.308 -0.197) 7.667 ======================= Grid point 94 (25/45) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 13.775 2.094 5.000) 14.803 2.047 ( 13.164 2.186 1.199) 13.398 2.488 ( -5.576 10.859 6.075) 13.635 2.602 ( -13.955 4.903 3.311) 15.158 3.344 ( 4.482 -3.522 -0.892) 5.769 3.407 ( -2.246 -3.180 -0.004) 3.893 4.066 ( 19.207 3.021 3.298) 19.720 4.338 ( -6.204 1.330 -0.764) 6.391 4.651 ( 7.580 -2.256 -2.059) 8.173 4.860 ( -12.907 -0.209 -2.061) 13.072 5.617 ( 0.695 0.169 2.288) 2.397 5.655 ( -2.832 0.564 1.946) 3.482 6.672 ( -0.257 3.367 4.104) 5.314 6.694 ( -2.364 2.257 4.942) 5.925 7.269 ( 7.085 3.831 1.752) 8.243 7.414 ( -7.292 4.846 1.633) 8.906 7.727 ( 3.311 -1.492 0.116) 3.633 7.791 ( -2.679 -1.787 3.636) 4.858 7.980 ( 2.247 -2.888 -0.448) 3.687 8.026 ( -2.389 0.821 -2.435) 3.509 8.255 ( 2.358 5.682 -1.178) 6.264 8.300 ( -2.340 5.046 1.358) 5.725 8.980 ( 15.459 0.571 3.171) 15.791 9.265 ( -11.996 0.963 2.125) 12.221 9.610 ( 12.777 -2.506 -3.009) 13.363 9.894 ( -14.713 -2.610 -2.601) 15.168 10.667 ( 1.271 -2.684 -2.117) 3.647 10.683 ( -0.323 -2.729 -2.058) 3.433 15.967 ( 2.188 -0.554 0.677) 2.357 16.002 ( -0.646 -0.711 0.997) 1.384 16.052 ( 1.545 1.561 0.484) 2.249 16.099 ( -2.398 1.122 0.554) 2.705 17.771 ( 2.331 -1.810 -1.559) 3.337 17.814 ( -1.969 -1.147 -2.271) 3.217 18.558 ( 5.904 1.047 0.860) 6.058 18.692 ( -7.513 0.513 0.517) 7.548 ======================= Grid point 101 (26/45) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 13.908 14.630 6.665) 21.258 1.582 ( 16.602 16.093 5.532) 23.774 2.751 ( 16.780 13.405 15.146) 26.281 2.999 ( -3.226 -1.397 1.842) 3.969 3.087 ( 1.197 3.231 -1.765) 3.871 3.376 ( 1.252 0.257 -5.379) 5.529 3.696 ( -1.625 -0.293 3.182) 3.585 4.164 ( 4.589 3.106 -2.574) 6.110 4.536 ( 1.912 2.361 1.101) 3.231 5.219 ( -6.460 -6.979 -3.315) 10.071 5.680 ( -2.467 -1.750 2.124) 3.696 5.746 ( -0.431 -0.228 0.012) 0.487 6.777 ( -1.480 -2.459 5.734) 6.412 6.903 ( -2.091 2.639 0.721) 3.444 7.030 ( 5.552 1.820 -2.724) 6.446 7.592 ( -0.491 1.403 -2.442) 2.859 7.696 ( -0.213 -4.171 7.750) 8.803 7.848 ( -2.322 2.982 4.234) 5.676 7.897 ( -0.044 3.399 2.199) 4.049 8.013 ( 8.628 1.743 -4.053) 9.690 8.242 ( 5.148 2.061 0.387) 5.559 8.392 ( 3.678 3.034 -0.416) 4.786 8.616 ( 1.955 5.584 6.197) 8.567 9.125 ( 0.991 0.651 -4.885) 5.027 9.669 ( -2.679 -2.839 2.439) 4.603 10.271 ( -7.442 -7.296 -3.964) 11.150 10.608 ( -1.261 -1.479 -1.315) 2.347 10.640 ( -1.204 -0.771 -2.179) 2.606 15.903 ( 0.954 1.134 -0.098) 1.485 15.951 ( 1.895 1.966 1.331) 3.038 16.087 ( -0.756 -0.668 0.025) 1.009 16.157 ( 0.058 0.023 0.029) 0.068 17.671 ( -0.184 0.188 0.787) 0.830 17.854 ( -1.658 -2.223 -2.596) 3.799 18.432 ( 2.542 2.444 1.263) 3.745 18.929 ( -4.086 -4.041 -1.555) 5.953 ======================= Grid point 102 (27/45) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 16.758 7.613 5.198) 19.126 1.918 ( 16.487 12.840 2.616) 21.060 2.812 ( -7.320 1.849 6.166) 9.747 2.905 ( -6.480 3.202 1.133) 7.316 3.180 ( 5.880 0.524 -1.175) 6.019 3.430 ( -1.121 4.387 -2.024) 4.960 3.773 ( 13.851 1.892 3.884) 14.509 4.316 ( 9.416 2.657 -2.380) 10.069 4.538 ( -1.490 -2.135 -0.974) 2.780 5.076 ( -8.355 -2.434 -1.509) 8.832 5.626 ( -2.234 -0.764 3.161) 3.946 5.721 ( -2.220 0.271 2.155) 3.105 6.752 ( -0.897 1.167 6.612) 6.774 6.833 ( -3.701 6.072 3.458) 7.907 7.184 ( 8.724 2.356 -0.601) 9.057 7.585 ( -1.161 0.638 2.712) 3.019 7.671 ( -1.164 -0.615 0.123) 1.322 7.806 ( -1.836 1.798 4.434) 5.126 7.912 ( 1.571 0.771 3.054) 3.519 8.133 ( 2.339 2.711 -5.131) 6.257 8.314 ( 2.043 5.108 -2.684) 6.121 8.437 ( -1.610 3.631 0.326) 3.985 8.700 ( 10.414 1.042 6.699) 12.426 9.238 ( 9.149 -1.200 -4.749) 10.378 9.562 ( -7.574 -1.760 3.275) 8.437 10.083 ( -11.448 -5.570 -3.599) 13.230 10.592 ( -0.144 -2.608 -2.672) 3.736 10.626 ( -0.385 -2.607 -1.989) 3.302 15.929 ( 1.596 0.789 0.149) 1.786 15.992 ( 1.857 1.571 1.401) 2.807 16.069 ( -0.669 0.135 0.182) 0.706 16.151 ( -0.738 0.701 0.073) 1.020 17.684 ( 1.518 -1.696 1.465) 2.707 17.824 ( -1.688 -1.763 -1.917) 3.103 18.494 ( 3.768 1.999 0.170) 4.269 18.827 ( -6.037 -1.707 -1.377) 6.423 ======================= Grid point 103 (28/45) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 13.725 3.834 3.859) 14.763 2.167 ( 5.328 7.562 1.633) 9.394 2.662 ( -3.772 5.323 3.823) 7.562 2.745 ( -8.897 7.520 1.167) 11.708 3.271 ( 4.007 -2.833 -2.108) 5.342 3.354 ( -4.551 -0.557 -1.414) 4.798 4.112 ( 16.488 0.408 1.023) 16.525 4.361 ( -7.831 -0.010 -1.359) 7.948 4.619 ( 12.016 0.523 -0.887) 12.060 4.874 ( -12.217 1.972 -0.167) 12.376 5.615 ( 1.281 -0.470 3.937) 4.166 5.664 ( -3.198 0.119 3.491) 4.736 6.747 ( 0.465 3.973 6.684) 7.790 6.773 ( -2.221 5.683 5.630) 8.303 7.356 ( 8.398 4.073 1.590) 9.468 7.505 ( -6.351 3.055 3.166) 7.726 7.696 ( 2.919 -1.025 0.200) 3.100 7.758 ( -3.043 -0.672 3.757) 4.882 7.975 ( 4.916 2.816 0.346) 5.676 8.089 ( -5.613 5.182 -2.951) 8.189 8.349 ( 1.821 3.487 -2.738) 4.793 8.387 ( -2.199 2.997 -0.927) 3.831 8.980 ( 15.735 -1.030 4.168) 16.310 9.265 ( -11.222 -1.559 1.529) 11.433 9.559 ( 11.600 -2.040 -1.746) 11.906 9.828 ( -13.962 -3.797 -3.102) 14.798 10.601 ( 0.823 -3.608 -2.817) 4.651 10.617 ( -0.659 -3.591 -2.430) 4.386 15.963 ( 1.865 0.351 0.577) 1.984 15.997 ( -1.267 0.235 0.978) 1.618 16.084 ( 2.054 1.629 0.389) 2.650 16.125 ( -1.816 1.397 0.275) 2.308 17.728 ( 2.707 -2.361 0.861) 3.694 17.782 ( -2.571 -2.070 -0.486) 3.337 18.584 ( 5.363 1.481 -0.689) 5.606 18.701 ( -6.379 0.278 -1.124) 6.483 ======================= Grid point 110 (29/45) ======================= q-point: ( 0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 7.230 18.011 4.504) 19.924 1.903 ( 13.245 15.740 2.892) 20.774 2.746 ( 3.847 -7.287 9.310) 12.433 2.903 ( 0.251 -9.859 0.761) 9.891 3.219 ( 0.024 6.270 -3.214) 7.046 3.468 ( 6.652 2.622 -2.946) 7.734 3.785 ( 1.195 13.812 3.138) 14.215 4.270 ( 2.243 6.602 0.200) 6.975 4.558 ( -1.793 0.105 -2.141) 2.795 5.056 ( -2.692 -9.671 -0.386) 10.046 5.648 ( -0.702 -0.995 1.692) 2.085 5.730 ( 0.306 -1.617 1.734) 2.391 6.748 ( 2.060 -0.239 6.032) 6.379 6.882 ( 5.909 -3.070 2.094) 6.980 7.147 ( 1.624 8.226 0.843) 8.427 7.591 ( 2.315 -5.676 6.322) 8.806 7.644 ( -1.236 3.173 -2.612) 4.291 7.901 ( -1.372 2.510 3.543) 4.554 7.942 ( 1.291 -0.358 -0.079) 1.342 8.037 ( 4.880 1.193 -1.270) 5.182 8.231 ( 4.691 -1.243 1.331) 5.032 8.409 ( 2.152 -2.686 1.938) 3.950 8.778 ( 2.605 11.362 2.232) 11.869 9.233 ( -1.522 9.505 -4.966) 10.832 9.559 ( -1.554 -7.719 3.607) 8.661 10.084 ( -5.732 -11.568 -3.716) 13.435 10.596 ( -2.430 0.315 -2.772) 3.700 10.634 ( -2.656 -0.109 -2.439) 3.607 15.936 ( 0.814 2.138 -0.331) 2.311 15.998 ( 1.861 2.704 1.196) 3.494 16.067 ( -0.165 -1.218 0.137) 1.237 16.149 ( 0.710 -0.927 0.183) 1.181 17.690 ( -2.023 1.531 1.208) 2.809 17.811 ( -1.467 -2.150 -1.253) 2.889 18.492 ( 2.043 3.692 0.320) 4.232 18.827 ( -1.745 -6.046 -1.430) 6.453 ======================= Grid point 111 (30/45) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 10.875 12.422 3.772) 16.935 2.173 ( 12.830 12.264 0.796) 17.767 2.741 ( -3.809 -6.830 6.027) 9.873 2.876 ( -2.956 -6.713 0.536) 7.355 3.219 ( 1.360 4.424 -4.190) 6.243 3.556 ( -2.449 2.612 -3.554) 5.044 3.846 ( 8.581 8.277 -0.748) 11.946 4.410 ( 7.190 1.784 0.428) 7.421 4.492 ( -1.197 2.247 -1.055) 2.756 5.015 ( -2.096 -4.220 1.817) 5.050 5.615 ( -2.006 0.004 3.624) 4.142 5.713 ( -2.127 -1.297 3.581) 4.362 6.790 ( 2.144 2.787 7.290) 8.093 6.930 ( -0.945 2.490 6.403) 6.934 7.249 ( 8.058 4.918 0.350) 9.447 7.579 ( -2.425 -2.785 5.135) 6.325 7.660 ( 1.763 1.897 -0.367) 2.616 7.861 ( -2.873 2.407 1.893) 4.199 7.968 ( 3.290 4.581 1.958) 5.970 8.148 ( 4.546 -0.762 -3.486) 5.779 8.354 ( 4.550 -1.204 -1.749) 5.021 8.449 ( 2.074 -3.375 0.353) 3.977 8.786 ( 0.897 8.685 3.946) 9.582 9.266 ( 3.439 3.112 -5.861) 7.474 9.495 ( -3.865 -3.871 5.520) 7.771 9.942 ( -8.554 -8.794 -3.607) 12.787 10.553 ( -1.603 -1.063 -3.802) 4.261 10.587 ( -1.983 -1.443 -2.582) 3.562 15.955 ( 1.121 1.817 0.029) 2.135 16.026 ( 0.134 1.458 0.995) 1.770 16.072 ( 1.447 0.547 0.297) 1.575 16.159 ( 0.142 -0.048 -0.107) 0.184 17.666 ( -0.049 -0.005 2.784) 2.785 17.781 ( -1.864 -2.549 0.174) 3.163 18.543 ( 3.168 3.051 -1.195) 4.558 18.776 ( -3.386 -3.392 -2.210) 5.278 ======================= Grid point 112 (31/45) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 11.361 7.674 2.821) 13.998 2.321 ( -0.931 7.928 1.073) 8.054 2.685 ( 1.617 -3.276 2.952) 4.697 2.787 ( -5.911 -3.557 0.651) 6.929 3.288 ( 5.535 5.215 -3.942) 8.565 3.427 ( -8.053 6.999 -3.343) 11.181 4.070 ( 12.113 -3.779 -4.713) 13.535 4.294 ( -10.200 -6.453 -5.299) 13.182 4.713 ( 13.601 7.999 4.797) 16.492 4.930 ( -7.555 2.958 3.569) 8.863 5.601 ( 1.110 -0.786 5.099) 5.277 5.653 ( -3.491 -1.312 4.823) 6.097 6.835 ( 2.471 4.731 8.076) 9.680 6.887 ( -2.719 5.097 8.018) 9.882 7.406 ( 6.986 1.166 1.887) 7.330 7.515 ( -4.173 -1.588 3.818) 5.874 7.707 ( 3.301 2.552 1.362) 4.389 7.786 ( -4.329 2.889 2.314) 5.696 8.079 ( 7.052 6.792 -0.933) 9.835 8.185 ( -1.832 2.724 -3.119) 4.528 8.385 ( 0.495 -0.350 -2.274) 2.353 8.423 ( -3.581 2.346 -0.842) 4.363 8.938 ( 12.985 -2.602 3.198) 13.624 9.194 ( -11.004 -5.556 0.492) 12.337 9.547 ( 9.039 1.072 -0.060) 9.103 9.751 ( -10.507 -3.992 -2.472) 11.508 10.539 ( 0.153 -2.386 -3.885) 4.562 10.555 ( -1.280 -2.546 -3.276) 4.342 15.980 ( 1.384 1.231 0.447) 1.906 16.008 ( -1.393 0.721 0.703) 1.719 16.115 ( 2.247 1.536 0.198) 2.729 16.150 ( -1.117 0.927 -0.061) 1.452 17.688 ( 2.020 -1.498 2.856) 3.805 17.736 ( -2.585 -2.437 1.862) 4.011 18.615 ( 4.090 1.682 -2.264) 4.968 18.699 ( -4.228 -0.575 -2.545) 4.968 ======================= Grid point 119 (32/45) ======================= q-point: ( 0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 4.257 13.901 3.071) 14.859 2.164 ( 9.085 8.373 0.678) 12.374 2.594 ( 3.406 -5.516 8.118) 10.389 2.672 ( 3.121 -11.532 2.562) 12.218 3.327 ( -0.547 5.207 -4.462) 6.879 3.425 ( 2.246 -4.509 -4.301) 6.624 4.126 ( 0.858 15.882 0.501) 15.913 4.330 ( 0.347 -3.714 0.891) 3.835 4.611 ( -0.927 8.102 -1.185) 8.240 4.836 ( 0.562 -12.382 1.732) 12.515 5.650 ( 0.485 1.134 1.957) 2.313 5.687 ( 0.750 -2.382 2.323) 3.410 6.768 ( 5.100 2.021 5.480) 7.754 6.819 ( 6.811 -3.054 4.004) 8.471 7.312 ( 2.605 8.170 3.324) 9.197 7.463 ( 2.728 -7.076 5.076) 9.126 7.730 ( 0.153 5.438 -0.831) 5.503 7.849 ( 1.134 -5.896 0.713) 6.047 7.983 ( 2.167 3.378 -0.599) 4.058 8.036 ( 3.952 -1.640 -1.410) 4.505 8.243 ( 0.640 2.680 2.306) 3.593 8.323 ( 0.849 -4.902 2.310) 5.485 9.035 ( 1.393 13.805 1.709) 13.980 9.288 ( -0.756 -10.003 0.348) 10.038 9.547 ( -2.468 11.974 -1.251) 12.289 9.824 ( -4.207 -14.299 -3.089) 15.221 10.612 ( -3.209 1.056 -3.337) 4.749 10.629 ( -3.267 -0.517 -3.010) 4.472 15.982 ( 0.745 2.368 -0.464) 2.525 16.023 ( 0.796 -1.432 -0.501) 1.713 16.068 ( 1.314 2.409 1.355) 3.060 16.118 ( 1.286 -2.184 0.697) 2.629 17.726 ( -2.658 2.079 0.990) 3.516 17.769 ( -2.146 -2.169 0.155) 3.055 18.581 ( 1.457 5.416 -0.548) 5.635 18.701 ( 0.233 -6.476 -1.106) 6.574 ======================= Grid point 120 (33/45) ======================= q-point: ( 0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 6.576 13.008 2.511) 14.791 2.353 ( 9.312 2.501 -0.340) 9.648 2.604 ( -2.163 -3.282 5.585) 6.830 2.704 ( -0.209 -9.171 1.431) 9.285 3.344 ( 2.774 7.590 -5.058) 9.534 3.493 ( 3.928 -6.735 -4.581) 9.043 4.075 ( -4.523 12.347 -5.278) 14.169 4.292 ( -5.706 -9.339 -4.919) 11.999 4.685 ( 8.629 11.834 5.596) 15.679 4.892 ( 4.434 -8.481 4.935) 10.767 5.632 ( -2.055 1.630 3.974) 4.762 5.674 ( -2.082 -2.378 4.164) 5.228 6.858 ( 3.882 3.834 7.623) 9.374 6.924 ( 3.266 -2.408 7.454) 8.487 7.372 ( 3.174 6.675 2.253) 7.727 7.492 ( -0.122 -5.381 3.909) 6.652 7.742 ( 1.335 5.694 1.230) 5.976 7.851 ( -0.383 -3.959 1.804) 4.368 8.073 ( 6.205 5.304 -0.953) 8.219 8.136 ( 4.286 -0.602 -1.751) 4.669 8.306 ( 5.008 -1.844 -1.162) 5.462 8.346 ( 3.298 -5.182 0.946) 6.215 9.003 ( -4.518 11.983 1.769) 12.928 9.219 ( -6.137 -8.722 -0.272) 10.668 9.537 ( 1.535 8.614 0.254) 8.754 9.743 ( -3.824 -10.951 -2.479) 11.862 10.550 ( -2.824 0.487 -4.177) 5.066 10.565 ( -2.978 -0.909 -3.539) 4.714 15.994 ( 0.538 1.967 -0.011) 2.040 16.027 ( -0.308 -1.147 0.132) 1.195 16.105 ( 2.183 2.303 0.509) 3.214 16.144 ( 1.195 -1.438 0.081) 1.872 17.684 ( -1.408 1.686 3.017) 3.733 17.728 ( -1.975 -2.644 2.100) 3.912 18.614 ( 1.766 4.073 -2.210) 4.959 18.698 ( -0.548 -4.287 -2.522) 5.004 ======================= Grid point 121 (34/45) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 7.419 9.528 2.114) 12.260 2.464 ( -2.350 4.070 0.643) 4.743 2.570 ( 3.154 -4.909 2.419) 6.316 2.662 ( -3.925 -7.705 0.639) 8.671 3.437 ( 5.991 8.062 -4.444) 10.983 3.529 ( -1.703 0.590 -3.650) 4.071 4.029 ( 1.701 1.609 -8.659) 8.970 4.141 ( -8.167 -8.122 -8.057) 14.056 4.873 ( 8.311 6.991 7.304) 13.088 4.956 ( 0.382 -1.111 6.615) 6.719 5.594 ( -0.814 0.376 5.481) 5.553 5.618 ( -2.845 -1.863 5.420) 6.399 6.920 ( 2.373 3.400 9.294) 10.177 6.949 ( -0.421 0.806 9.567) 9.610 7.427 ( 2.374 1.463 1.727) 3.280 7.468 ( -1.831 -2.555 2.593) 4.075 7.784 ( 2.570 4.262 2.020) 5.371 7.830 ( -1.835 0.381 1.982) 2.728 8.172 ( 2.760 1.106 -1.187) 3.201 8.190 ( 1.048 -0.704 -1.566) 2.011 8.390 ( 5.883 3.209 -1.318) 6.830 8.459 ( 2.360 -1.002 -1.144) 2.807 8.931 ( 0.497 3.324 0.856) 3.468 9.056 ( -9.472 -7.834 0.209) 12.293 9.595 ( 3.828 3.426 0.230) 5.142 9.671 ( -3.663 -4.074 -0.772) 5.533 10.512 ( -0.842 -0.427 -4.578) 4.675 10.519 ( -1.490 -1.096 -4.256) 4.641 16.005 ( 0.561 1.074 0.350) 1.261 16.017 ( -0.617 -0.052 0.424) 0.751 16.143 ( 1.451 1.189 -0.082) 1.877 16.158 ( 0.017 -0.184 -0.225) 0.291 17.674 ( 0.340 0.143 3.885) 3.903 17.693 ( -1.490 -1.724 3.539) 4.209 18.649 ( 1.729 1.686 -3.213) 4.020 18.679 ( -1.299 -1.337 -3.294) 3.785 ======================= Grid point 182 (35/45) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 11.271 11.271 11.271) 19.521 1.768 ( 12.419 12.419 12.419) 21.511 3.020 ( -1.638 -1.638 -1.638) 2.837 3.035 ( -0.956 -0.956 -0.956) 1.656 3.047 ( 7.022 7.022 7.022) 12.163 3.327 ( 4.909 4.909 4.909) 8.502 3.717 ( -1.090 -1.090 -1.090) 1.888 4.173 ( 4.933 4.933 4.933) 8.544 4.540 ( -1.138 -1.138 -1.138) 1.971 5.148 ( -3.755 -3.755 -3.755) 6.505 5.692 ( -0.886 -0.886 -0.886) 1.534 5.764 ( 1.371 1.371 1.371) 2.374 6.890 ( 1.942 1.942 1.942) 3.363 6.945 ( 3.983 3.983 3.983) 6.899 6.999 ( 2.611 2.611 2.611) 4.522 7.561 ( -0.104 -0.104 -0.104) 0.179 7.818 ( 0.118 0.118 0.118) 0.204 7.895 ( 0.932 0.932 0.932) 1.614 7.921 ( 1.772 1.772 1.772) 3.068 7.998 ( 2.939 2.939 2.939) 5.090 8.280 ( 2.414 2.414 2.414) 4.182 8.386 ( 1.344 1.344 1.344) 2.329 8.754 ( 6.104 6.104 6.104) 10.573 9.032 ( -2.034 -2.034 -2.034) 3.523 9.694 ( -0.850 -0.850 -0.850) 1.471 10.157 ( -7.401 -7.401 -7.401) 12.819 10.565 ( -2.780 -2.780 -2.780) 4.816 10.600 ( -1.527 -1.527 -1.527) 2.645 15.910 ( 0.941 0.941 0.941) 1.629 15.984 ( 2.047 2.047 2.047) 3.546 16.083 ( -0.451 -0.451 -0.451) 0.780 16.157 ( 0.003 0.003 0.003) 0.006 17.691 ( 1.156 1.156 1.156) 2.002 17.810 ( -1.548 -1.548 -1.548) 2.681 18.459 ( 1.460 1.460 1.460) 2.529 18.877 ( -3.741 -3.741 -3.741) 6.479 ======================= Grid point 183 (36/45) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 14.747 6.703 7.497) 17.850 2.031 ( 13.305 9.431 8.828) 18.545 2.899 ( -8.696 2.033 0.780) 8.965 2.935 ( -7.758 3.568 1.774) 8.722 3.137 ( 3.744 -4.434 -3.071) 6.566 3.436 ( -1.851 1.126 3.378) 4.013 3.793 ( 12.213 -3.050 -3.099) 12.964 4.346 ( 9.934 8.246 6.734) 14.561 4.490 ( -2.344 -4.601 -3.772) 6.395 5.064 ( -5.303 1.137 0.491) 5.446 5.674 ( -0.376 0.866 1.470) 1.747 5.771 ( -0.872 1.936 2.226) 3.076 6.900 ( 0.221 6.647 5.077) 8.367 6.945 ( -0.946 6.094 9.740) 11.528 7.186 ( 11.490 3.090 1.226) 11.961 7.597 ( 3.853 -1.070 -0.316) 4.011 7.722 ( -6.745 4.826 3.168) 8.879 7.910 ( -0.609 -2.068 5.003) 5.448 7.962 ( 1.194 2.295 0.090) 2.588 8.053 ( 1.720 2.017 -0.778) 2.762 8.281 ( -0.910 3.760 0.411) 3.891 8.435 ( -0.189 0.511 -0.310) 0.627 8.845 ( 6.880 3.713 6.583) 10.221 9.127 ( 9.776 -4.234 -4.957) 11.750 9.619 ( -6.355 1.603 1.633) 6.755 9.980 ( -10.509 -6.468 -6.530) 13.961 10.524 ( -0.968 -4.056 -3.895) 5.706 10.575 ( -1.141 -3.181 -2.984) 4.508 15.939 ( 1.849 0.691 0.906) 2.172 16.026 ( 1.657 1.552 1.929) 2.979 16.071 ( -0.379 0.172 -0.049) 0.419 16.153 ( -0.505 0.259 0.191) 0.599 17.716 ( 1.432 1.291 1.493) 2.439 17.791 ( -0.609 -0.479 -0.890) 1.180 18.497 ( 2.596 0.294 0.251) 2.625 18.785 ( -5.457 -2.889 -2.885) 6.815 ======================= Grid point 184 (37/45) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 12.298 3.305 5.419) 13.840 2.239 ( 5.173 6.062 5.953) 9.947 2.731 ( -5.566 3.822 1.982) 7.037 2.771 ( -7.741 7.299 1.423) 10.735 3.221 ( 4.930 -5.283 -2.419) 7.620 3.332 ( -6.219 -3.850 -0.091) 7.315 4.070 ( 13.559 -6.198 -5.913) 16.038 4.301 ( -9.464 -5.215 -5.461) 12.108 4.667 ( 14.135 7.881 6.883) 17.586 4.915 ( -10.181 6.144 4.645) 12.766 5.688 ( 1.784 1.611 2.846) 3.725 5.734 ( -2.535 1.988 2.869) 4.315 6.909 ( 0.742 7.639 7.965) 11.061 6.926 ( -0.929 7.199 10.061) 12.406 7.401 ( 9.935 5.045 2.779) 11.484 7.576 ( -8.015 5.188 3.120) 10.044 7.710 ( 7.244 -0.718 1.672) 7.469 7.849 ( -5.717 -0.784 4.683) 7.431 7.990 ( 2.050 1.748 0.946) 2.855 8.039 ( -2.502 2.304 -0.526) 3.441 8.295 ( 2.567 2.767 -1.888) 4.221 8.369 ( -4.526 1.967 -0.843) 5.006 9.060 ( 12.829 -0.141 2.774) 13.127 9.257 ( -2.753 -3.543 -2.914) 5.350 9.542 ( 4.320 0.936 0.586) 4.459 9.748 ( -12.556 -4.003 -4.456) 13.911 10.527 ( 0.960 -4.912 -4.426) 6.682 10.551 ( -1.293 -4.493 -4.025) 6.170 15.979 ( 2.157 0.324 0.982) 2.392 16.019 ( -1.711 0.153 1.087) 2.033 16.095 ( 2.183 1.343 0.793) 2.683 16.134 ( -1.519 0.835 0.560) 1.822 17.747 ( 1.622 0.967 0.955) 2.116 17.776 ( -1.132 0.580 0.063) 1.274 18.567 ( 4.530 -0.813 -0.882) 4.686 18.671 ( -5.773 -1.852 -1.885) 6.349 ======================= Grid point 192 (38/45) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 9.976 10.623 5.902) 15.722 2.235 ( 10.548 10.281 5.757) 15.815 2.849 ( -5.494 -6.295 3.068) 8.901 2.921 ( -3.409 -5.725 4.819) 8.223 3.105 ( 1.147 2.551 -6.934) 7.477 3.488 ( -2.832 -0.339 -2.620) 3.873 3.740 ( 2.993 2.209 -9.723) 10.411 4.341 ( -8.296 -8.443 -7.360) 13.938 4.599 ( 14.145 13.911 11.448) 22.906 5.084 ( 0.764 0.196 5.051) 5.112 5.689 ( 0.446 0.941 3.496) 3.648 5.788 ( -0.629 -0.374 3.334) 3.413 6.979 ( 3.503 3.605 10.509) 11.650 7.096 ( 2.773 4.822 10.175) 11.596 7.281 ( 9.330 7.388 3.423) 12.383 7.617 ( 2.682 3.139 -1.285) 4.324 7.733 ( -2.392 -3.118 6.937) 7.973 7.906 ( -2.284 1.281 2.074) 3.340 7.999 ( 2.530 1.606 0.220) 3.005 8.085 ( 2.216 1.205 -1.862) 3.136 8.322 ( 1.697 -0.840 -0.953) 2.119 8.444 ( 1.028 -0.554 -0.509) 1.273 8.892 ( 0.236 3.016 5.871) 6.604 9.135 ( 5.095 4.369 -6.741) 9.513 9.602 ( -3.202 -3.034 4.936) 6.620 9.840 ( -7.359 -7.585 -6.472) 12.393 10.456 ( -2.542 -2.356 -5.669) 6.644 10.516 ( -2.878 -2.719 -4.315) 5.856 15.963 ( 1.467 1.654 0.778) 2.344 16.049 ( -0.394 0.180 1.215) 1.290 16.080 ( 1.728 1.279 0.429) 2.192 16.156 ( -0.028 -0.093 -0.140) 0.170 17.738 ( 1.013 1.084 4.219) 4.472 17.791 ( 0.337 0.094 0.916) 0.981 18.511 ( 1.338 1.314 -1.905) 2.673 18.715 ( -4.068 -4.075 -3.829) 6.915 ======================= Grid point 193 (39/45) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 10.307 6.654 4.916) 13.216 2.371 ( 0.467 7.093 4.303) 8.310 2.753 ( -1.059 -2.980 3.214) 4.509 2.824 ( -5.753 -2.941 3.546) 7.370 3.180 ( 6.154 2.762 -6.489) 9.360 3.337 ( -9.232 4.797 -5.313) 11.682 3.912 ( 11.453 -8.777 -10.824) 18.038 4.142 ( -11.317 -10.009 -9.895) 18.060 4.874 ( 12.375 11.489 11.107) 20.212 5.051 ( -5.059 6.671 8.386) 11.850 5.707 ( 1.684 0.404 4.943) 5.238 5.753 ( -2.543 -0.162 4.493) 5.165 7.043 ( 2.996 6.546 11.853) 13.868 7.093 ( -1.840 8.068 12.109) 14.666 7.472 ( 8.602 1.319 4.899) 9.987 7.614 ( -5.588 -1.558 5.709) 8.139 7.740 ( 5.684 3.888 1.770) 7.110 7.848 ( -4.277 1.432 3.678) 5.820 8.054 ( 3.446 4.438 -1.551) 5.829 8.107 ( -0.826 3.205 -4.205) 5.351 8.339 ( 1.466 1.188 -1.854) 2.645 8.406 ( -4.486 2.506 -0.674) 5.182 8.999 ( 9.920 -5.355 1.957) 11.442 9.173 ( -4.455 -5.149 -3.047) 7.459 9.569 ( 2.685 1.687 2.475) 4.022 9.691 ( -7.720 -1.662 -3.075) 8.475 10.435 ( 0.432 -3.912 -6.304) 7.432 10.464 ( -2.234 -4.017 -5.599) 7.244 15.994 ( 1.682 1.101 0.981) 2.237 16.027 ( -1.524 0.456 1.085) 1.925 16.120 ( 1.874 1.108 0.200) 2.186 16.148 ( -0.906 0.494 -0.135) 1.041 17.763 ( 1.444 0.755 4.553) 4.836 17.788 ( -0.787 0.459 3.295) 3.418 18.555 ( 3.162 -0.273 -3.637) 4.827 18.630 ( -4.276 -2.182 -4.200) 6.379 ======================= Grid point 201 (40/45) ======================= q-point: ( 0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 6.473 11.217 3.773) 13.489 2.384 ( 7.927 2.173 3.680) 9.006 2.715 ( -3.412 -3.901 4.733) 7.018 2.776 ( -1.759 -7.428 6.405) 9.964 3.210 ( 2.182 7.326 -7.950) 11.029 3.373 ( 4.026 -8.500 -7.062) 11.761 3.909 ( -9.029 11.725 -10.896) 18.377 4.142 ( -10.035 -11.316 -9.929) 18.092 4.865 ( 11.658 11.903 11.899) 20.474 5.039 ( 6.916 -5.386 9.403) 12.855 5.717 ( 0.214 1.924 4.111) 4.544 5.760 ( -0.284 -2.160 3.901) 4.468 7.054 ( 6.501 3.742 11.124) 13.417 7.113 ( 7.718 -1.823 10.956) 13.525 7.449 ( 1.729 8.375 5.783) 10.324 7.597 ( -1.024 -6.297 6.286) 8.956 7.767 ( 3.529 7.410 0.967) 8.264 7.894 ( 0.018 -3.826 2.158) 4.393 8.038 ( 4.643 2.912 -2.176) 5.897 8.093 ( 3.893 -1.297 -2.518) 4.814 8.299 ( 2.322 0.564 0.722) 2.496 8.370 ( 1.972 -5.471 1.459) 5.996 9.032 ( -5.744 9.629 0.105) 11.212 9.180 ( -4.749 -2.871 -3.808) 6.730 9.567 ( 1.625 2.074 2.850) 3.882 9.684 ( -1.585 -7.952 -2.864) 8.599 10.440 ( -3.986 0.577 -6.619) 7.748 10.468 ( -4.090 -2.065 -5.894) 7.465 15.999 ( 0.982 1.910 0.581) 2.225 16.033 ( 0.255 -1.431 0.562) 1.559 16.116 ( 1.234 1.884 0.487) 2.304 16.146 ( 0.540 -1.031 0.020) 1.164 17.763 ( 0.731 1.305 4.669) 4.902 17.785 ( 0.585 -0.789 3.512) 3.646 18.555 ( -0.259 3.151 -3.597) 4.789 18.630 ( -2.177 -4.294 -4.175) 6.372 ======================= Grid point 202 (41/45) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 7.429 8.881 4.100) 12.283 2.503 ( 1.165 4.372 3.763) 5.885 2.635 ( -1.402 -5.698 3.942) 7.069 2.705 ( -4.924 -7.500 4.270) 9.936 3.311 ( 7.185 8.539 -8.084) 13.780 3.425 ( -1.676 -0.048 -6.705) 6.911 3.798 ( 0.711 0.332 -13.944) 13.966 3.933 ( -10.321 -10.416 -12.462) 19.243 5.071 ( 7.882 7.383 12.072) 16.198 5.136 ( 1.549 0.982 11.034) 11.185 5.712 ( -0.007 0.475 5.636) 5.656 5.734 ( -1.870 -1.462 5.335) 5.840 7.161 ( 4.183 4.873 13.950) 15.357 7.201 ( 0.844 1.805 15.048) 15.180 7.482 ( 2.399 1.402 3.984) 4.857 7.547 ( -3.543 -4.305 5.494) 7.828 7.833 ( 2.993 4.502 2.685) 6.036 7.879 ( -1.518 0.304 2.688) 3.102 8.126 ( 2.752 1.835 -3.721) 4.979 8.141 ( 0.976 0.436 -3.416) 3.580 8.369 ( 5.346 3.372 -0.395) 6.333 8.439 ( 1.281 -1.210 -0.433) 1.814 8.936 ( -0.509 1.201 -0.957) 1.618 9.041 ( -8.495 -7.531 -2.151) 11.555 9.614 ( 2.979 2.758 2.003) 4.527 9.662 ( -1.508 -1.821 0.368) 2.393 10.387 ( -1.060 -0.845 -7.793) 7.910 10.401 ( -2.373 -2.172 -7.354) 8.027 16.017 ( 0.812 1.039 0.913) 1.604 16.030 ( -0.482 -0.226 0.964) 1.101 16.139 ( 0.984 0.848 -0.344) 1.344 16.151 ( -0.128 -0.233 -0.492) 0.559 17.779 ( 0.810 0.736 6.460) 6.552 17.789 ( -0.187 -0.284 6.034) 6.044 18.561 ( 0.910 0.894 -5.538) 5.683 18.589 ( -1.873 -1.889 -5.673) 6.266 ======================= Grid point 273 (42/45) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 8.345 8.345 8.345) 14.453 2.383 ( 8.304 8.304 8.304) 14.382 2.865 ( -2.823 -2.823 -2.823) 4.890 2.986 ( -0.816 -0.816 -0.816) 1.413 2.988 ( -1.345 -1.345 -1.345) 2.329 3.490 ( -2.662 -2.662 -2.662) 4.611 3.516 ( -5.379 -5.379 -5.379) 9.316 4.155 ( -11.071 -11.071 -11.071) 19.176 4.867 ( 14.245 14.245 14.245) 24.673 5.190 ( 4.773 4.773 4.773) 8.266 5.745 ( 2.077 2.077 2.077) 3.598 5.826 ( 0.344 0.344 0.344) 0.596 7.147 ( 6.511 6.511 6.511) 11.277 7.290 ( 6.699 6.699 6.699) 11.604 7.416 ( 10.515 10.515 10.515) 18.213 7.602 ( 1.367 1.367 1.367) 2.368 7.827 ( 0.176 0.176 0.176) 0.305 7.917 ( 0.072 0.072 0.072) 0.125 7.991 ( 0.428 0.428 0.428) 0.742 8.076 ( -0.212 -0.212 -0.212) 0.368 8.318 ( -0.100 -0.100 -0.100) 0.173 8.451 ( 0.950 0.950 0.950) 1.645 8.932 ( -2.124 -2.124 -2.124) 3.679 9.085 ( 2.494 2.494 2.494) 4.320 9.668 ( 0.708 0.708 0.708) 1.226 9.708 ( -5.481 -5.481 -5.481) 9.494 10.350 ( -4.369 -4.369 -4.369) 7.567 10.427 ( -4.518 -4.518 -4.518) 7.826 15.985 ( 1.454 1.454 1.454) 2.518 16.063 ( -0.144 -0.144 -0.144) 0.249 16.094 ( 1.247 1.247 1.247) 2.160 16.153 ( -0.211 -0.211 -0.211) 0.366 17.818 ( 2.073 2.073 2.073) 3.591 17.818 ( 3.130 3.130 3.130) 5.421 18.478 ( -1.034 -1.034 -1.034) 1.791 18.630 ( -4.598 -4.598 -4.598) 7.964 ======================= Grid point 274 (43/45) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 9.480 6.159 6.618) 13.099 2.489 ( -0.687 6.538 7.197) 9.748 2.792 ( 0.321 1.667 -0.267) 1.718 2.893 ( -6.825 2.688 1.188) 7.431 3.071 ( 7.355 -3.947 -2.666) 8.762 3.258 ( -11.369 -2.419 -1.011) 11.667 3.674 ( 11.441 -12.085 -12.330) 20.712 3.918 ( -12.599 -12.421 -12.447) 21.632 5.116 ( 10.003 12.520 12.349) 20.231 5.232 ( -1.468 9.245 9.029) 13.006 5.777 ( 1.481 1.754 1.943) 3.008 5.809 ( -1.616 0.899 1.039) 2.121 7.257 ( 4.851 9.104 9.376) 13.940 7.331 ( -1.932 10.451 11.060) 15.339 7.582 ( 6.771 5.420 4.232) 9.651 7.702 ( -1.259 3.280 2.638) 4.393 7.785 ( 5.187 1.825 3.125) 6.325 7.912 ( -3.075 -0.369 2.005) 3.689 8.015 ( 2.043 0.365 -1.408) 2.508 8.058 ( -1.767 -0.494 -0.371) 1.872 8.329 ( 2.240 2.015 1.045) 3.189 8.413 ( -4.941 3.183 1.965) 6.198 8.967 ( 6.290 -6.241 -5.326) 10.338 9.091 ( -3.777 -5.187 -4.978) 8.121 9.626 ( -0.043 2.298 2.358) 3.293 9.666 ( -2.454 1.849 1.543) 3.439 10.306 ( 0.121 -6.321 -6.218) 8.867 10.346 ( -3.415 -6.160 -6.075) 9.301 16.017 ( 1.649 1.140 1.231) 2.352 16.047 ( -1.303 0.686 0.815) 1.683 16.123 ( 1.397 0.242 0.159) 1.427 16.144 ( -0.746 -0.163 -0.208) 0.791 17.852 ( 1.453 4.009 4.000) 5.847 17.862 ( 0.771 4.085 4.028) 5.789 18.483 ( 1.683 -3.333 -3.338) 5.008 18.542 ( -4.049 -4.513 -4.519) 7.562 ======================= Grid point 283 (44/45) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( 8.057 8.435 6.434) 13.321 2.617 ( 2.221 3.531 7.509) 8.590 2.728 ( -1.815 -3.665 5.648) 6.973 2.827 ( -6.557 -7.407 7.378) 12.341 3.132 ( 7.694 8.303 -9.406) 14.717 3.278 ( -2.659 -1.838 -7.553) 8.216 3.505 ( 0.079 -0.240 -15.207) 15.209 3.669 ( -12.137 -12.201 -13.860) 22.097 5.321 ( 7.272 7.188 12.500) 16.149 5.364 ( 3.090 2.994 11.330) 12.119 5.791 ( 0.053 0.139 1.940) 1.946 5.803 ( -1.096 -1.024 1.348) 2.016 7.417 ( 6.956 7.146 11.052) 14.886 7.496 ( 2.912 3.570 13.112) 13.898 7.591 ( 0.882 -0.012 7.240) 7.293 7.688 ( -4.791 -5.250 8.462) 11.051 7.870 ( 4.635 5.453 0.425) 7.169 7.922 ( -0.688 0.357 1.230) 1.454 8.033 ( 1.936 1.268 -5.214) 5.704 8.057 ( -0.379 -0.478 -4.520) 4.561 8.388 ( 4.899 4.346 2.469) 6.999 8.459 ( 0.149 -0.610 2.764) 2.834 8.873 ( -0.974 -0.494 -5.439) 5.548 8.962 ( -7.524 -7.264 -5.880) 11.998 9.676 ( 2.800 2.753 4.141) 5.707 9.704 ( 0.628 0.546 4.015) 4.100 10.218 ( -1.933 -1.883 -8.817) 9.221 10.242 ( -3.891 -3.847 -8.450) 10.067 16.040 ( 1.018 1.059 1.338) 1.987 16.053 ( -0.235 -0.185 1.289) 1.323 16.129 ( 0.460 0.427 -0.713) 0.950 16.138 ( -0.429 -0.453 -0.744) 0.971 17.915 ( 2.138 2.128 7.054) 7.672 17.923 ( 1.566 1.551 7.191) 7.521 18.439 ( -0.631 -0.632 -6.460) 6.521 18.464 ( -2.962 -2.964 -6.718) 7.918 ======================= Grid point 364 (45/45) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.657 ( 8.495 8.495 8.495) 14.714 2.775 ( 5.132 5.132 5.132) 8.888 2.811 ( 1.185 1.185 1.185) 2.052 2.917 ( -1.670 -1.670 -1.670) 2.893 3.017 ( 2.391 2.391 2.391) 4.141 3.180 ( -5.118 -5.118 -5.118) 8.864 3.242 ( -4.702 -4.702 -4.702) 8.144 3.402 ( -12.614 -12.614 -12.614) 21.848 5.531 ( 7.567 7.567 7.567) 13.107 5.549 ( 6.009 6.009 6.009) 10.407 5.789 ( -1.542 -1.542 -1.542) 2.672 5.790 ( -1.876 -1.876 -1.876) 3.249 7.598 ( 7.644 7.644 7.644) 13.240 7.682 ( 5.382 5.382 5.382) 9.321 7.708 ( 2.045 2.045 2.045) 3.542 7.809 ( -1.051 -1.051 -1.051) 1.821 7.871 ( 2.952 2.952 2.952) 5.113 7.917 ( -0.067 -0.067 -0.067) 0.117 7.955 ( -1.720 -1.720 -1.720) 2.979 7.988 ( -2.854 -2.854 -2.854) 4.943 8.471 ( 5.683 5.683 5.683) 9.844 8.532 ( 2.339 2.339 2.339) 4.052 8.758 ( -3.577 -3.577 -3.577) 6.196 8.822 ( -7.433 -7.433 -7.433) 12.874 9.771 ( 4.750 4.750 4.750) 8.227 9.793 ( 3.426 3.426 3.426) 5.934 10.068 ( -5.018 -5.018 -5.018) 8.692 10.088 ( -6.216 -6.216 -6.216) 10.767 16.066 ( 1.171 1.171 1.171) 2.028 16.075 ( 0.568 0.568 0.568) 0.984 16.115 ( -0.393 -0.393 -0.393) 0.680 16.122 ( -0.831 -0.831 -0.831) 1.440 18.042 ( 4.962 4.962 4.962) 8.594 18.050 ( 4.551 4.551 4.551) 7.882 18.325 ( -4.028 -4.028 -4.028) 6.976 18.340 ( -5.069 -5.069 -5.069) 8.781 =================== 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 3/26244 10.0 2592.263 2592.263 2592.263 0.000 0.000 0.000 3/26244 20.0 840.055 840.055 840.055 0.000 0.000 0.000 3/26244 30.0 382.330 382.330 382.330 0.000 0.000 0.000 3/26244 40.0 221.172 221.172 221.172 0.000 0.000 0.000 3/26244 50.0 141.745 141.745 141.745 0.000 0.000 0.000 3/26244 60.0 97.008 97.008 97.008 0.000 0.000 0.000 3/26244 70.0 70.309 70.309 70.309 0.000 0.000 0.000 3/26244 80.0 53.604 53.604 53.604 0.000 0.000 0.000 3/26244 90.0 42.641 42.641 42.641 0.000 0.000 0.000 3/26244 100.0 35.106 35.106 35.106 0.000 0.000 0.000 3/26244 110.0 29.708 29.708 29.708 0.000 0.000 0.000 3/26244 120.0 25.698 25.698 25.698 0.000 0.000 0.000 3/26244 130.0 22.622 22.622 22.622 0.000 0.000 0.000 3/26244 140.0 20.200 20.200 20.200 0.000 0.000 0.000 3/26244 150.0 18.249 18.249 18.249 0.000 0.000 0.000 3/26244 160.0 16.646 16.646 16.646 0.000 0.000 0.000 3/26244 170.0 15.307 15.307 15.307 0.000 0.000 0.000 3/26244 180.0 14.173 14.173 14.173 0.000 0.000 0.000 3/26244 190.0 13.200 13.200 13.200 0.000 0.000 0.000 3/26244 200.0 12.356 12.356 12.356 0.000 0.000 0.000 3/26244 210.0 11.617 11.617 11.617 0.000 0.000 0.000 3/26244 220.0 10.964 10.964 10.964 0.000 0.000 0.000 3/26244 230.0 10.384 10.384 10.384 0.000 0.000 0.000 3/26244 240.0 9.864 9.864 9.864 0.000 0.000 0.000 3/26244 250.0 9.395 9.395 9.395 0.000 0.000 0.000 3/26244 260.0 8.971 8.971 8.971 0.000 0.000 0.000 3/26244 270.0 8.585 8.585 8.585 0.000 0.000 0.000 3/26244 280.0 8.232 8.232 8.232 0.000 0.000 0.000 3/26244 290.0 7.908 7.908 7.908 0.000 0.000 0.000 3/26244 300.0 7.610 7.610 7.610 0.000 0.000 0.000 3/26244 310.0 7.333 7.333 7.333 0.000 0.000 0.000 3/26244 320.0 7.077 7.077 7.077 0.000 0.000 0.000 3/26244 330.0 6.839 6.839 6.839 0.000 0.000 0.000 3/26244 340.0 6.617 6.617 6.617 0.000 0.000 0.000 3/26244 350.0 6.410 6.410 6.410 0.000 0.000 0.000 3/26244 360.0 6.215 6.215 6.215 0.000 0.000 0.000 3/26244 370.0 6.032 6.032 6.032 0.000 0.000 0.000 3/26244 380.0 5.860 5.860 5.860 0.000 0.000 0.000 3/26244 390.0 5.698 5.698 5.698 0.000 0.000 0.000 3/26244 400.0 5.545 5.545 5.545 0.000 0.000 0.000 3/26244 410.0 5.400 5.400 5.400 0.000 0.000 0.000 3/26244 420.0 5.263 5.263 5.263 0.000 0.000 0.000 3/26244 430.0 5.132 5.132 5.132 0.000 0.000 0.000 3/26244 440.0 5.009 5.009 5.009 0.000 0.000 0.000 3/26244 450.0 4.891 4.891 4.891 0.000 0.000 0.000 3/26244 460.0 4.778 4.778 4.778 0.000 0.000 0.000 3/26244 470.0 4.671 4.671 4.671 0.000 0.000 0.000 3/26244 480.0 4.569 4.569 4.569 0.000 0.000 0.000 3/26244 490.0 4.471 4.471 4.471 0.000 0.000 0.000 3/26244 500.0 4.377 4.377 4.377 0.000 0.000 0.000 3/26244 510.0 4.288 4.288 4.288 0.000 0.000 0.000 3/26244 520.0 4.202 4.202 4.202 0.000 0.000 0.000 3/26244 530.0 4.119 4.119 4.119 0.000 0.000 0.000 3/26244 540.0 4.040 4.040 4.040 0.000 0.000 0.000 3/26244 550.0 3.963 3.963 3.963 0.000 0.000 0.000 3/26244 560.0 3.890 3.890 3.890 0.000 0.000 0.000 3/26244 570.0 3.819 3.819 3.819 0.000 0.000 0.000 3/26244 580.0 3.751 3.751 3.751 0.000 0.000 0.000 3/26244 590.0 3.685 3.685 3.685 0.000 0.000 0.000 3/26244 600.0 3.622 3.622 3.622 0.000 0.000 0.000 3/26244 610.0 3.561 3.561 3.561 0.000 0.000 0.000 3/26244 620.0 3.502 3.502 3.502 0.000 0.000 0.000 3/26244 630.0 3.444 3.444 3.444 0.000 0.000 0.000 3/26244 640.0 3.389 3.389 3.389 0.000 0.000 0.000 3/26244 650.0 3.335 3.335 3.335 0.000 0.000 0.000 3/26244 660.0 3.284 3.284 3.284 0.000 0.000 0.000 3/26244 670.0 3.233 3.233 3.233 0.000 0.000 0.000 3/26244 680.0 3.185 3.185 3.185 0.000 0.000 0.000 3/26244 690.0 3.137 3.137 3.137 0.000 0.000 0.000 3/26244 700.0 3.092 3.092 3.092 0.000 0.000 0.000 3/26244 710.0 3.047 3.047 3.047 0.000 0.000 0.000 3/26244 720.0 3.004 3.004 3.004 0.000 0.000 0.000 3/26244 730.0 2.962 2.962 2.962 0.000 0.000 0.000 3/26244 740.0 2.921 2.921 2.921 0.000 0.000 0.000 3/26244 750.0 2.881 2.881 2.881 0.000 0.000 0.000 3/26244 760.0 2.843 2.843 2.843 0.000 0.000 0.000 3/26244 770.0 2.805 2.805 2.805 0.000 0.000 0.000 3/26244 780.0 2.768 2.768 2.768 0.000 0.000 0.000 3/26244 790.0 2.733 2.733 2.733 0.000 0.000 0.000 3/26244 800.0 2.698 2.698 2.698 0.000 0.000 0.000 3/26244 810.0 2.664 2.664 2.664 0.000 0.000 0.000 3/26244 820.0 2.631 2.631 2.631 0.000 0.000 0.000 3/26244 830.0 2.599 2.599 2.599 0.000 0.000 0.000 3/26244 840.0 2.567 2.567 2.567 0.000 0.000 0.000 3/26244 850.0 2.537 2.537 2.537 0.000 0.000 0.000 3/26244 860.0 2.507 2.507 2.507 0.000 0.000 0.000 3/26244 870.0 2.478 2.478 2.478 0.000 0.000 0.000 3/26244 880.0 2.449 2.449 2.449 0.000 0.000 0.000 3/26244 890.0 2.421 2.421 2.421 0.000 0.000 0.000 3/26244 900.0 2.394 2.394 2.394 0.000 0.000 0.000 3/26244 910.0 2.367 2.367 2.367 0.000 0.000 0.000 3/26244 920.0 2.341 2.341 2.341 0.000 0.000 0.000 3/26244 930.0 2.316 2.316 2.316 0.000 0.000 0.000 3/26244 940.0 2.291 2.291 2.291 0.000 0.000 0.000 3/26244 950.0 2.267 2.267 2.267 0.000 0.000 0.000 3/26244 960.0 2.243 2.243 2.243 0.000 0.000 0.000 3/26244 970.0 2.219 2.219 2.219 0.000 0.000 0.000 3/26244 980.0 2.196 2.196 2.196 0.000 0.000 0.000 3/26244 990.0 2.174 2.174 2.174 0.000 0.000 0.000 3/26244 1000.0 2.152 2.152 2.152 0.000 0.000 0.000 3/26244 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:33:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|