----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:55:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.655619912891526 0.000000000000000 0.000000000000000 b -2.827809956445763 4.897910518713195 0.000000000000000 c 0.000000000000000 0.000000000000000 6.277106260000000 Atomic positions (fractional): *1 F 0.82513132406706 0.65026264813413 0.75000000000000 18.998 2 F 0.17486867593294 0.82513132406706 0.25000000000000 18.998 *3 F 0.33333333333333 0.66666666666667 0.50527344430293 18.998 4 F 0.66666666666667 0.33333333333333 0.00527344430293 18.998 5 F 0.66666666666667 0.33333333333333 0.49472655569707 18.998 6 F 0.33333333333333 0.66666666666667 0.99472655569707 18.998 7 F 0.17486867593294 0.34973735186587 0.25000000000000 18.998 8 F 0.82513132406706 0.17486867593294 0.75000000000000 18.998 9 F 0.34973735186587 0.17486867593294 0.75000000000000 18.998 10 F 0.65026264813413 0.82513132406706 0.25000000000000 18.998 *11 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 12 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.655619912891526 0.000000000000000 0.000000000000000 b -2.827809956445763 4.897910518713195 0.000000000000000 c 0.000000000000000 0.000000000000000 6.277106260000000 Atomic positions (fractional): *1 F 0.82513132406706 0.65026264813413 0.75000000000000 18.998 > 1 2 F 0.17486867593294 0.82513132406706 0.25000000000000 18.998 > 2 *3 F 0.33333333333333 0.66666666666667 0.50527344430293 18.998 > 3 4 F 0.66666666666667 0.33333333333333 0.00527344430293 18.998 > 4 5 F 0.66666666666667 0.33333333333333 0.49472655569707 18.998 > 5 6 F 0.33333333333333 0.66666666666667 0.99472655569707 18.998 > 6 7 F 0.17486867593294 0.34973735186587 0.25000000000000 18.998 > 7 8 F 0.82513132406706 0.17486867593294 0.75000000000000 18.998 > 8 9 F 0.34973735186587 0.17486867593294 0.75000000000000 18.998 > 9 10 F 0.65026264813413 0.82513132406706 0.25000000000000 18.998 > 10 *11 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 > 11 12 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.311239825783051 0.000000000000000 0.000000000000000 b -5.655619912891526 9.795821037426389 0.000000000000000 c 0.000000000000000 0.000000000000000 12.554212520000000 Atomic positions (fractional): *1 F 0.41256566203353 0.32513132406706 0.37500000000000 18.998 > 1 2 F 0.91256566203353 0.32513132406706 0.37500000000000 18.998 > 1 3 F 0.41256566203353 0.82513132406706 0.37500000000000 18.998 > 1 4 F 0.91256566203353 0.82513132406706 0.37500000000000 18.998 > 1 5 F 0.41256566203353 0.32513132406706 0.87500000000000 18.998 > 1 6 F 0.91256566203353 0.32513132406706 0.87500000000000 18.998 > 1 7 F 0.41256566203353 0.82513132406706 0.87500000000000 18.998 > 1 8 F 0.91256566203353 0.82513132406706 0.87500000000000 18.998 > 1 9 F 0.08743433796647 0.41256566203353 0.12500000000000 18.998 > 2 10 F 0.58743433796647 0.41256566203353 0.12500000000000 18.998 > 2 11 F 0.08743433796647 0.91256566203353 0.12500000000000 18.998 > 2 12 F 0.58743433796647 0.91256566203353 0.12500000000000 18.998 > 2 13 F 0.08743433796647 0.41256566203353 0.62500000000000 18.998 > 2 14 F 0.58743433796647 0.41256566203353 0.62500000000000 18.998 > 2 15 F 0.08743433796647 0.91256566203353 0.62500000000000 18.998 > 2 16 F 0.58743433796647 0.91256566203353 0.62500000000000 18.998 > 2 *17 F 0.16666666666667 0.33333333333333 0.25263672215146 18.998 > 3 18 F 0.66666666666667 0.33333333333333 0.25263672215146 18.998 > 3 19 F 0.16666666666667 0.83333333333333 0.25263672215146 18.998 > 3 20 F 0.66666666666667 0.83333333333333 0.25263672215146 18.998 > 3 21 F 0.16666666666667 0.33333333333333 0.75263672215146 18.998 > 3 22 F 0.66666666666667 0.33333333333333 0.75263672215146 18.998 > 3 23 F 0.16666666666667 0.83333333333333 0.75263672215146 18.998 > 3 24 F 0.66666666666667 0.83333333333333 0.75263672215146 18.998 > 3 25 F 0.33333333333333 0.16666666666667 0.00263672215147 18.998 > 4 26 F 0.83333333333333 0.16666666666667 0.00263672215147 18.998 > 4 27 F 0.33333333333333 0.66666666666667 0.00263672215147 18.998 > 4 28 F 0.83333333333333 0.66666666666667 0.00263672215147 18.998 > 4 29 F 0.33333333333333 0.16666666666667 0.50263672215147 18.998 > 4 30 F 0.83333333333333 0.16666666666667 0.50263672215147 18.998 > 4 31 F 0.33333333333333 0.66666666666667 0.50263672215147 18.998 > 4 32 F 0.83333333333333 0.66666666666667 0.50263672215147 18.998 > 4 33 F 0.33333333333333 0.16666666666667 0.24736327784854 18.998 > 5 34 F 0.83333333333333 0.16666666666667 0.24736327784854 18.998 > 5 35 F 0.33333333333333 0.66666666666667 0.24736327784854 18.998 > 5 36 F 0.83333333333333 0.66666666666667 0.24736327784854 18.998 > 5 37 F 0.33333333333333 0.16666666666667 0.74736327784854 18.998 > 5 38 F 0.83333333333333 0.16666666666667 0.74736327784854 18.998 > 5 39 F 0.33333333333333 0.66666666666667 0.74736327784854 18.998 > 5 40 F 0.83333333333333 0.66666666666667 0.74736327784854 18.998 > 5 41 F 0.16666666666667 0.33333333333333 0.49736327784854 18.998 > 6 42 F 0.66666666666667 0.33333333333333 0.49736327784854 18.998 > 6 43 F 0.16666666666667 0.83333333333333 0.49736327784854 18.998 > 6 44 F 0.66666666666667 0.83333333333333 0.49736327784854 18.998 > 6 45 F 0.16666666666667 0.33333333333333 0.99736327784854 18.998 > 6 46 F 0.66666666666667 0.33333333333333 0.99736327784854 18.998 > 6 47 F 0.16666666666667 0.83333333333333 0.99736327784854 18.998 > 6 48 F 0.66666666666667 0.83333333333333 0.99736327784854 18.998 > 6 49 F 0.08743433796647 0.17486867593294 0.12500000000000 18.998 > 7 50 F 0.58743433796647 0.17486867593294 0.12500000000000 18.998 > 7 51 F 0.08743433796647 0.67486867593294 0.12500000000000 18.998 > 7 52 F 0.58743433796647 0.67486867593294 0.12500000000000 18.998 > 7 53 F 0.08743433796647 0.17486867593294 0.62500000000000 18.998 > 7 54 F 0.58743433796647 0.17486867593294 0.62500000000000 18.998 > 7 55 F 0.08743433796647 0.67486867593294 0.62500000000000 18.998 > 7 56 F 0.58743433796647 0.67486867593294 0.62500000000000 18.998 > 7 57 F 0.41256566203353 0.08743433796647 0.37500000000000 18.998 > 8 58 F 0.91256566203353 0.08743433796647 0.37500000000000 18.998 > 8 59 F 0.41256566203353 0.58743433796647 0.37500000000000 18.998 > 8 60 F 0.91256566203353 0.58743433796647 0.37500000000000 18.998 > 8 61 F 0.41256566203353 0.08743433796647 0.87500000000000 18.998 > 8 62 F 0.91256566203353 0.08743433796647 0.87500000000000 18.998 > 8 63 F 0.41256566203353 0.58743433796647 0.87500000000000 18.998 > 8 64 F 0.91256566203353 0.58743433796647 0.87500000000000 18.998 > 8 65 F 0.17486867593294 0.08743433796647 0.37500000000000 18.998 > 9 66 F 0.67486867593294 0.08743433796647 0.37500000000000 18.998 > 9 67 F 0.17486867593294 0.58743433796647 0.37500000000000 18.998 > 9 68 F 0.67486867593294 0.58743433796647 0.37500000000000 18.998 > 9 69 F 0.17486867593294 0.08743433796647 0.87500000000000 18.998 > 9 70 F 0.67486867593294 0.08743433796647 0.87500000000000 18.998 > 9 71 F 0.17486867593294 0.58743433796647 0.87500000000000 18.998 > 9 72 F 0.67486867593294 0.58743433796647 0.87500000000000 18.998 > 9 73 F 0.32513132406706 0.41256566203353 0.12500000000000 18.998 > 10 74 F 0.82513132406706 0.41256566203353 0.12500000000000 18.998 > 10 75 F 0.32513132406706 0.91256566203353 0.12500000000000 18.998 > 10 76 F 0.82513132406706 0.91256566203353 0.12500000000000 18.998 > 10 77 F 0.32513132406706 0.41256566203353 0.62500000000000 18.998 > 10 78 F 0.82513132406706 0.41256566203353 0.62500000000000 18.998 > 10 79 F 0.32513132406706 0.91256566203353 0.62500000000000 18.998 > 10 80 F 0.82513132406706 0.91256566203353 0.62500000000000 18.998 > 10 *81 P 0.33333333333333 0.16666666666667 0.37500000000000 30.974 > 11 82 P 0.83333333333333 0.16666666666667 0.37500000000000 30.974 > 11 83 P 0.33333333333333 0.66666666666667 0.37500000000000 30.974 > 11 84 P 0.83333333333333 0.66666666666667 0.37500000000000 30.974 > 11 85 P 0.33333333333333 0.16666666666667 0.87500000000000 30.974 > 11 86 P 0.83333333333333 0.16666666666667 0.87500000000000 30.974 > 11 87 P 0.33333333333333 0.66666666666667 0.87500000000000 30.974 > 11 88 P 0.83333333333333 0.66666666666667 0.87500000000000 30.974 > 11 89 P 0.16666666666667 0.33333333333333 0.12500000000000 30.974 > 12 90 P 0.66666666666667 0.33333333333333 0.12500000000000 30.974 > 12 91 P 0.16666666666667 0.83333333333333 0.12500000000000 30.974 > 12 92 P 0.66666666666667 0.83333333333333 0.12500000000000 30.974 > 12 93 P 0.16666666666667 0.33333333333333 0.62500000000000 30.974 > 12 94 P 0.66666666666667 0.33333333333333 0.62500000000000 30.974 > 12 95 P 0.16666666666667 0.83333333333333 0.62500000000000 30.974 > 12 96 P 0.66666666666667 0.83333333333333 0.62500000000000 30.974 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.7239058 0.0000000 0.0000000 0.0000000 1.7239058 0.0000000 0.0000000 0.0000000 1.7641401 -------------------------- Born effective charges -------------------------- 1 F -0.3804560 0.0000000 0.0000000 -0.0000000 -0.9384125 0.0000000 0.0000000 0.0000000 -0.5584418 2 F -0.7989234 0.2416023 0.0000000 0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 3 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 4 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 5 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 6 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 7 F -0.3804560 0.0000000 0.0000000 -0.0000000 -0.9384125 0.0000000 0.0000000 0.0000000 -0.5584418 8 F -0.7989234 0.2416023 0.0000000 0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 9 F -0.7989234 -0.2416023 0.0000000 -0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 10 F -0.7989234 -0.2416023 0.0000000 -0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 11 P 2.9582439 0.0000000 0.0000000 -0.0000000 2.9582439 0.0000000 0.0000000 0.0000000 3.8836004 12 P 2.9582439 0.0000000 0.0000000 -0.0000000 2.9582439 0.0000000 0.0000000 0.0000000 3.8836004 ---------------------------------------------------------------------------- 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: 285 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 69 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (285, 278), data: False |-- (67, 64), data: True |-- (69, 69), data: True |-- (149, 145), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.131 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.136 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 285 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 69 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (285, 278), data: False |-- (67, 64), data: True |-- (69, 69), data: True |-- (149, 145), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:55:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:55:08]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.655619912891526 0.000000000000000 0.000000000000000 b -2.827809956445763 4.897910518713195 0.000000000000000 c 0.000000000000000 0.000000000000000 6.277106260000000 Atomic positions (fractional): 1 F 0.82513132406706 0.65026264813413 0.75000000000000 18.998 2 F 0.17486867593294 0.82513132406706 0.25000000000000 18.998 3 F 0.33333333333333 0.66666666666667 0.50527344430293 18.998 4 F 0.66666666666667 0.33333333333333 0.00527344430293 18.998 5 F 0.66666666666667 0.33333333333333 0.49472655569707 18.998 6 F 0.33333333333333 0.66666666666667 0.99472655569707 18.998 7 F 0.17486867593294 0.34973735186587 0.25000000000000 18.998 8 F 0.82513132406706 0.17486867593294 0.75000000000000 18.998 9 F 0.34973735186587 0.17486867593294 0.75000000000000 18.998 10 F 0.65026264813413 0.82513132406706 0.25000000000000 18.998 11 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 12 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.311239825783051 0.000000000000000 0.000000000000000 b -5.655619912891526 9.795821037426389 0.000000000000000 c 0.000000000000000 0.000000000000000 12.554212520000000 Atomic positions (fractional): 1 F 0.41256566203353 0.32513132406706 0.37500000000000 18.998 > 1 2 F 0.91256566203353 0.32513132406706 0.37500000000000 18.998 > 1 3 F 0.41256566203353 0.82513132406706 0.37500000000000 18.998 > 1 4 F 0.91256566203353 0.82513132406706 0.37500000000000 18.998 > 1 5 F 0.41256566203353 0.32513132406706 0.87500000000000 18.998 > 1 6 F 0.91256566203353 0.32513132406706 0.87500000000000 18.998 > 1 7 F 0.41256566203353 0.82513132406706 0.87500000000000 18.998 > 1 8 F 0.91256566203353 0.82513132406706 0.87500000000000 18.998 > 1 9 F 0.08743433796647 0.41256566203353 0.12500000000000 18.998 > 9 10 F 0.58743433796647 0.41256566203353 0.12500000000000 18.998 > 9 11 F 0.08743433796647 0.91256566203353 0.12500000000000 18.998 > 9 12 F 0.58743433796647 0.91256566203353 0.12500000000000 18.998 > 9 13 F 0.08743433796647 0.41256566203353 0.62500000000000 18.998 > 9 14 F 0.58743433796647 0.41256566203353 0.62500000000000 18.998 > 9 15 F 0.08743433796647 0.91256566203353 0.62500000000000 18.998 > 9 16 F 0.58743433796647 0.91256566203353 0.62500000000000 18.998 > 9 17 F 0.16666666666667 0.33333333333333 0.25263672215146 18.998 > 17 18 F 0.66666666666667 0.33333333333333 0.25263672215146 18.998 > 17 19 F 0.16666666666667 0.83333333333333 0.25263672215146 18.998 > 17 20 F 0.66666666666667 0.83333333333333 0.25263672215146 18.998 > 17 21 F 0.16666666666667 0.33333333333333 0.75263672215146 18.998 > 17 22 F 0.66666666666667 0.33333333333333 0.75263672215146 18.998 > 17 23 F 0.16666666666667 0.83333333333333 0.75263672215146 18.998 > 17 24 F 0.66666666666667 0.83333333333333 0.75263672215146 18.998 > 17 25 F 0.33333333333333 0.16666666666667 0.00263672215147 18.998 > 25 26 F 0.83333333333333 0.16666666666667 0.00263672215147 18.998 > 25 27 F 0.33333333333333 0.66666666666667 0.00263672215147 18.998 > 25 28 F 0.83333333333333 0.66666666666667 0.00263672215147 18.998 > 25 29 F 0.33333333333333 0.16666666666667 0.50263672215147 18.998 > 25 30 F 0.83333333333333 0.16666666666667 0.50263672215147 18.998 > 25 31 F 0.33333333333333 0.66666666666667 0.50263672215147 18.998 > 25 32 F 0.83333333333333 0.66666666666667 0.50263672215147 18.998 > 25 33 F 0.33333333333333 0.16666666666667 0.24736327784854 18.998 > 33 34 F 0.83333333333333 0.16666666666667 0.24736327784854 18.998 > 33 35 F 0.33333333333333 0.66666666666667 0.24736327784854 18.998 > 33 36 F 0.83333333333333 0.66666666666667 0.24736327784854 18.998 > 33 37 F 0.33333333333333 0.16666666666667 0.74736327784854 18.998 > 33 38 F 0.83333333333333 0.16666666666667 0.74736327784854 18.998 > 33 39 F 0.33333333333333 0.66666666666667 0.74736327784854 18.998 > 33 40 F 0.83333333333333 0.66666666666667 0.74736327784854 18.998 > 33 41 F 0.16666666666667 0.33333333333333 0.49736327784854 18.998 > 41 42 F 0.66666666666667 0.33333333333333 0.49736327784854 18.998 > 41 43 F 0.16666666666667 0.83333333333333 0.49736327784854 18.998 > 41 44 F 0.66666666666667 0.83333333333333 0.49736327784854 18.998 > 41 45 F 0.16666666666667 0.33333333333333 0.99736327784854 18.998 > 41 46 F 0.66666666666667 0.33333333333333 0.99736327784854 18.998 > 41 47 F 0.16666666666667 0.83333333333333 0.99736327784854 18.998 > 41 48 F 0.66666666666667 0.83333333333333 0.99736327784854 18.998 > 41 49 F 0.08743433796647 0.17486867593294 0.12500000000000 18.998 > 49 50 F 0.58743433796647 0.17486867593294 0.12500000000000 18.998 > 49 51 F 0.08743433796647 0.67486867593294 0.12500000000000 18.998 > 49 52 F 0.58743433796647 0.67486867593294 0.12500000000000 18.998 > 49 53 F 0.08743433796647 0.17486867593294 0.62500000000000 18.998 > 49 54 F 0.58743433796647 0.17486867593294 0.62500000000000 18.998 > 49 55 F 0.08743433796647 0.67486867593294 0.62500000000000 18.998 > 49 56 F 0.58743433796647 0.67486867593294 0.62500000000000 18.998 > 49 57 F 0.41256566203353 0.08743433796647 0.37500000000000 18.998 > 57 58 F 0.91256566203353 0.08743433796647 0.37500000000000 18.998 > 57 59 F 0.41256566203353 0.58743433796647 0.37500000000000 18.998 > 57 60 F 0.91256566203353 0.58743433796647 0.37500000000000 18.998 > 57 61 F 0.41256566203353 0.08743433796647 0.87500000000000 18.998 > 57 62 F 0.91256566203353 0.08743433796647 0.87500000000000 18.998 > 57 63 F 0.41256566203353 0.58743433796647 0.87500000000000 18.998 > 57 64 F 0.91256566203353 0.58743433796647 0.87500000000000 18.998 > 57 65 F 0.17486867593294 0.08743433796647 0.37500000000000 18.998 > 65 66 F 0.67486867593294 0.08743433796647 0.37500000000000 18.998 > 65 67 F 0.17486867593294 0.58743433796647 0.37500000000000 18.998 > 65 68 F 0.67486867593294 0.58743433796647 0.37500000000000 18.998 > 65 69 F 0.17486867593294 0.08743433796647 0.87500000000000 18.998 > 65 70 F 0.67486867593294 0.08743433796647 0.87500000000000 18.998 > 65 71 F 0.17486867593294 0.58743433796647 0.87500000000000 18.998 > 65 72 F 0.67486867593294 0.58743433796647 0.87500000000000 18.998 > 65 73 F 0.32513132406706 0.41256566203353 0.12500000000000 18.998 > 73 74 F 0.82513132406706 0.41256566203353 0.12500000000000 18.998 > 73 75 F 0.32513132406706 0.91256566203353 0.12500000000000 18.998 > 73 76 F 0.82513132406706 0.91256566203353 0.12500000000000 18.998 > 73 77 F 0.32513132406706 0.41256566203353 0.62500000000000 18.998 > 73 78 F 0.82513132406706 0.41256566203353 0.62500000000000 18.998 > 73 79 F 0.32513132406706 0.91256566203353 0.62500000000000 18.998 > 73 80 F 0.82513132406706 0.91256566203353 0.62500000000000 18.998 > 73 81 P 0.33333333333333 0.16666666666667 0.37500000000000 30.974 > 81 82 P 0.83333333333333 0.16666666666667 0.37500000000000 30.974 > 81 83 P 0.33333333333333 0.66666666666667 0.37500000000000 30.974 > 81 84 P 0.83333333333333 0.66666666666667 0.37500000000000 30.974 > 81 85 P 0.33333333333333 0.16666666666667 0.87500000000000 30.974 > 81 86 P 0.83333333333333 0.16666666666667 0.87500000000000 30.974 > 81 87 P 0.33333333333333 0.66666666666667 0.87500000000000 30.974 > 81 88 P 0.83333333333333 0.66666666666667 0.87500000000000 30.974 > 81 89 P 0.16666666666667 0.33333333333333 0.12500000000000 30.974 > 89 90 P 0.66666666666667 0.33333333333333 0.12500000000000 30.974 > 89 91 P 0.16666666666667 0.83333333333333 0.12500000000000 30.974 > 89 92 P 0.66666666666667 0.83333333333333 0.12500000000000 30.974 > 89 93 P 0.16666666666667 0.33333333333333 0.62500000000000 30.974 > 89 94 P 0.66666666666667 0.33333333333333 0.62500000000000 30.974 > 89 95 P 0.16666666666667 0.83333333333333 0.62500000000000 30.974 > 89 96 P 0.66666666666667 0.83333333333333 0.62500000000000 30.974 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.7239058 0.0000000 0.0000000 0.0000000 1.7239058 0.0000000 0.0000000 0.0000000 1.7641401 -------------------------- Born effective charges -------------------------- 1 F -0.3804560 0.0000000 0.0000000 -0.0000000 -0.9384125 0.0000000 0.0000000 0.0000000 -0.5584418 2 F -0.7989234 0.2416023 0.0000000 0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 3 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 4 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 5 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 6 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 7 F -0.3804560 0.0000000 0.0000000 -0.0000000 -0.9384125 0.0000000 0.0000000 0.0000000 -0.5584418 8 F -0.7989234 0.2416023 0.0000000 0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 9 F -0.7989234 -0.2416023 0.0000000 -0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 10 F -0.7989234 -0.2416023 0.0000000 -0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 11 P 2.9582439 0.0000000 0.0000000 -0.0000000 2.9582439 0.0000000 0.0000000 0.0000000 3.8836004 12 P 2.9582439 0.0000000 0.0000000 -0.0000000 2.9582439 0.0000000 0.0000000 0.0000000 3.8836004 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000131 (xxy) 0.00000131 (xxy) 0.00000131 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 22:55:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:55:14]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.655619912891526 0.000000000000000 0.000000000000000 b -2.827809956445763 4.897910518713195 0.000000000000000 c 0.000000000000000 0.000000000000000 6.277106260000000 Atomic positions (fractional): 1 F 0.82513132406706 0.65026264813413 0.75000000000000 18.998 2 F 0.17486867593294 0.82513132406706 0.25000000000000 18.998 3 F 0.33333333333333 0.66666666666667 0.50527344430293 18.998 4 F 0.66666666666667 0.33333333333333 0.00527344430293 18.998 5 F 0.66666666666667 0.33333333333333 0.49472655569707 18.998 6 F 0.33333333333333 0.66666666666667 0.99472655569707 18.998 7 F 0.17486867593294 0.34973735186587 0.25000000000000 18.998 8 F 0.82513132406706 0.17486867593294 0.75000000000000 18.998 9 F 0.34973735186587 0.17486867593294 0.75000000000000 18.998 10 F 0.65026264813413 0.82513132406706 0.25000000000000 18.998 11 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 12 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.311239825783051 0.000000000000000 0.000000000000000 b -5.655619912891526 9.795821037426389 0.000000000000000 c 0.000000000000000 0.000000000000000 12.554212520000000 Atomic positions (fractional): 1 F 0.41256566203353 0.32513132406706 0.37500000000000 18.998 > 1 2 F 0.91256566203353 0.32513132406706 0.37500000000000 18.998 > 1 3 F 0.41256566203353 0.82513132406706 0.37500000000000 18.998 > 1 4 F 0.91256566203353 0.82513132406706 0.37500000000000 18.998 > 1 5 F 0.41256566203353 0.32513132406706 0.87500000000000 18.998 > 1 6 F 0.91256566203353 0.32513132406706 0.87500000000000 18.998 > 1 7 F 0.41256566203353 0.82513132406706 0.87500000000000 18.998 > 1 8 F 0.91256566203353 0.82513132406706 0.87500000000000 18.998 > 1 9 F 0.08743433796647 0.41256566203353 0.12500000000000 18.998 > 9 10 F 0.58743433796647 0.41256566203353 0.12500000000000 18.998 > 9 11 F 0.08743433796647 0.91256566203353 0.12500000000000 18.998 > 9 12 F 0.58743433796647 0.91256566203353 0.12500000000000 18.998 > 9 13 F 0.08743433796647 0.41256566203353 0.62500000000000 18.998 > 9 14 F 0.58743433796647 0.41256566203353 0.62500000000000 18.998 > 9 15 F 0.08743433796647 0.91256566203353 0.62500000000000 18.998 > 9 16 F 0.58743433796647 0.91256566203353 0.62500000000000 18.998 > 9 17 F 0.16666666666667 0.33333333333333 0.25263672215146 18.998 > 17 18 F 0.66666666666667 0.33333333333333 0.25263672215146 18.998 > 17 19 F 0.16666666666667 0.83333333333333 0.25263672215146 18.998 > 17 20 F 0.66666666666667 0.83333333333333 0.25263672215146 18.998 > 17 21 F 0.16666666666667 0.33333333333333 0.75263672215146 18.998 > 17 22 F 0.66666666666667 0.33333333333333 0.75263672215146 18.998 > 17 23 F 0.16666666666667 0.83333333333333 0.75263672215146 18.998 > 17 24 F 0.66666666666667 0.83333333333333 0.75263672215146 18.998 > 17 25 F 0.33333333333333 0.16666666666667 0.00263672215147 18.998 > 25 26 F 0.83333333333333 0.16666666666667 0.00263672215147 18.998 > 25 27 F 0.33333333333333 0.66666666666667 0.00263672215147 18.998 > 25 28 F 0.83333333333333 0.66666666666667 0.00263672215147 18.998 > 25 29 F 0.33333333333333 0.16666666666667 0.50263672215147 18.998 > 25 30 F 0.83333333333333 0.16666666666667 0.50263672215147 18.998 > 25 31 F 0.33333333333333 0.66666666666667 0.50263672215147 18.998 > 25 32 F 0.83333333333333 0.66666666666667 0.50263672215147 18.998 > 25 33 F 0.33333333333333 0.16666666666667 0.24736327784854 18.998 > 33 34 F 0.83333333333333 0.16666666666667 0.24736327784854 18.998 > 33 35 F 0.33333333333333 0.66666666666667 0.24736327784854 18.998 > 33 36 F 0.83333333333333 0.66666666666667 0.24736327784854 18.998 > 33 37 F 0.33333333333333 0.16666666666667 0.74736327784854 18.998 > 33 38 F 0.83333333333333 0.16666666666667 0.74736327784854 18.998 > 33 39 F 0.33333333333333 0.66666666666667 0.74736327784854 18.998 > 33 40 F 0.83333333333333 0.66666666666667 0.74736327784854 18.998 > 33 41 F 0.16666666666667 0.33333333333333 0.49736327784854 18.998 > 41 42 F 0.66666666666667 0.33333333333333 0.49736327784854 18.998 > 41 43 F 0.16666666666667 0.83333333333333 0.49736327784854 18.998 > 41 44 F 0.66666666666667 0.83333333333333 0.49736327784854 18.998 > 41 45 F 0.16666666666667 0.33333333333333 0.99736327784854 18.998 > 41 46 F 0.66666666666667 0.33333333333333 0.99736327784854 18.998 > 41 47 F 0.16666666666667 0.83333333333333 0.99736327784854 18.998 > 41 48 F 0.66666666666667 0.83333333333333 0.99736327784854 18.998 > 41 49 F 0.08743433796647 0.17486867593294 0.12500000000000 18.998 > 49 50 F 0.58743433796647 0.17486867593294 0.12500000000000 18.998 > 49 51 F 0.08743433796647 0.67486867593294 0.12500000000000 18.998 > 49 52 F 0.58743433796647 0.67486867593294 0.12500000000000 18.998 > 49 53 F 0.08743433796647 0.17486867593294 0.62500000000000 18.998 > 49 54 F 0.58743433796647 0.17486867593294 0.62500000000000 18.998 > 49 55 F 0.08743433796647 0.67486867593294 0.62500000000000 18.998 > 49 56 F 0.58743433796647 0.67486867593294 0.62500000000000 18.998 > 49 57 F 0.41256566203353 0.08743433796647 0.37500000000000 18.998 > 57 58 F 0.91256566203353 0.08743433796647 0.37500000000000 18.998 > 57 59 F 0.41256566203353 0.58743433796647 0.37500000000000 18.998 > 57 60 F 0.91256566203353 0.58743433796647 0.37500000000000 18.998 > 57 61 F 0.41256566203353 0.08743433796647 0.87500000000000 18.998 > 57 62 F 0.91256566203353 0.08743433796647 0.87500000000000 18.998 > 57 63 F 0.41256566203353 0.58743433796647 0.87500000000000 18.998 > 57 64 F 0.91256566203353 0.58743433796647 0.87500000000000 18.998 > 57 65 F 0.17486867593294 0.08743433796647 0.37500000000000 18.998 > 65 66 F 0.67486867593294 0.08743433796647 0.37500000000000 18.998 > 65 67 F 0.17486867593294 0.58743433796647 0.37500000000000 18.998 > 65 68 F 0.67486867593294 0.58743433796647 0.37500000000000 18.998 > 65 69 F 0.17486867593294 0.08743433796647 0.87500000000000 18.998 > 65 70 F 0.67486867593294 0.08743433796647 0.87500000000000 18.998 > 65 71 F 0.17486867593294 0.58743433796647 0.87500000000000 18.998 > 65 72 F 0.67486867593294 0.58743433796647 0.87500000000000 18.998 > 65 73 F 0.32513132406706 0.41256566203353 0.12500000000000 18.998 > 73 74 F 0.82513132406706 0.41256566203353 0.12500000000000 18.998 > 73 75 F 0.32513132406706 0.91256566203353 0.12500000000000 18.998 > 73 76 F 0.82513132406706 0.91256566203353 0.12500000000000 18.998 > 73 77 F 0.32513132406706 0.41256566203353 0.62500000000000 18.998 > 73 78 F 0.82513132406706 0.41256566203353 0.62500000000000 18.998 > 73 79 F 0.32513132406706 0.91256566203353 0.62500000000000 18.998 > 73 80 F 0.82513132406706 0.91256566203353 0.62500000000000 18.998 > 73 81 P 0.33333333333333 0.16666666666667 0.37500000000000 30.974 > 81 82 P 0.83333333333333 0.16666666666667 0.37500000000000 30.974 > 81 83 P 0.33333333333333 0.66666666666667 0.37500000000000 30.974 > 81 84 P 0.83333333333333 0.66666666666667 0.37500000000000 30.974 > 81 85 P 0.33333333333333 0.16666666666667 0.87500000000000 30.974 > 81 86 P 0.83333333333333 0.16666666666667 0.87500000000000 30.974 > 81 87 P 0.33333333333333 0.66666666666667 0.87500000000000 30.974 > 81 88 P 0.83333333333333 0.66666666666667 0.87500000000000 30.974 > 81 89 P 0.16666666666667 0.33333333333333 0.12500000000000 30.974 > 89 90 P 0.66666666666667 0.33333333333333 0.12500000000000 30.974 > 89 91 P 0.16666666666667 0.83333333333333 0.12500000000000 30.974 > 89 92 P 0.66666666666667 0.83333333333333 0.12500000000000 30.974 > 89 93 P 0.16666666666667 0.33333333333333 0.62500000000000 30.974 > 89 94 P 0.66666666666667 0.33333333333333 0.62500000000000 30.974 > 89 95 P 0.16666666666667 0.83333333333333 0.62500000000000 30.974 > 89 96 P 0.66666666666667 0.83333333333333 0.62500000000000 30.974 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.7239058 0.0000000 0.0000000 0.0000000 1.7239058 0.0000000 0.0000000 0.0000000 1.7641401 -------------------------- Born effective charges -------------------------- 1 F -0.3804560 0.0000000 0.0000000 -0.0000000 -0.9384125 0.0000000 0.0000000 0.0000000 -0.5584418 2 F -0.7989234 0.2416023 0.0000000 0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 3 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 4 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 5 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 6 F -0.4899706 -0.0000000 0.0000000 -0.0000000 -0.4899706 0.0000000 0.0000000 0.0000000 -1.1041375 7 F -0.3804560 0.0000000 0.0000000 -0.0000000 -0.9384125 0.0000000 0.0000000 0.0000000 -0.5584418 8 F -0.7989234 0.2416023 0.0000000 0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 9 F -0.7989234 -0.2416023 0.0000000 -0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 10 F -0.7989234 -0.2416023 0.0000000 -0.2416023 -0.5199451 0.0000000 0.0000000 0.0000000 -0.5584418 11 P 2.9582439 0.0000000 0.0000000 -0.0000000 2.9582439 0.0000000 0.0000000 0.0000000 3.8836004 12 P 2.9582439 0.0000000 0.0000000 -0.0000000 2.9582439 0.0000000 0.0000000 0.0000000 3.8836004 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000131 (xxy) 0.00000131 (xxy) 0.00000131 (xyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 8 ] 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: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/70) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 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 0.774 ( 0.000 0.000 0.000) 0.000 0.774 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 4.944 ( 0.000 0.000 0.000) 0.000 4.944 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 14.296 ( 0.000 0.000 0.000) 0.000 14.296 ( 0.000 0.000 0.000) 0.000 14.338 ( 0.000 0.000 0.000) 0.000 14.338 ( 0.000 0.000 0.000) 0.000 14.570 ( 0.000 0.000 0.000) 0.000 14.570 ( 0.000 0.000 0.000) 0.000 14.746 ( 0.000 0.000 0.000) 0.000 14.746 ( 0.000 0.000 0.000) 0.000 15.737 ( 0.000 0.000 0.000) 0.000 16.320 ( 0.000 0.000 0.000) 0.000 18.226 ( 0.000 0.000 0.000) 0.000 18.828 ( 0.000 0.000 0.000) 0.000 22.965 ( 0.000 0.000 0.000) 0.000 22.967 ( 0.000 0.000 0.000) 0.000 25.160 ( 0.000 0.000 0.000) 0.000 26.588 ( 0.000 0.000 0.000) 0.000 28.761 ( 0.000 0.000 0.000) 0.000 28.761 ( 0.000 0.000 0.000) 0.000 28.877 ( 0.000 0.000 0.000) 0.000 28.877 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/70) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.172 ( 7.323 4.228 0.000) 8.456 0.225 ( 9.667 5.581 0.000) 11.162 0.447 ( 18.466 10.661 0.000) 21.322 0.761 ( -0.771 -0.445 0.000) 0.891 0.800 ( 2.185 1.262 0.000) 2.523 1.364 ( -3.131 -1.807 0.000) 3.615 1.391 ( 0.552 0.318 0.000) 0.637 1.459 ( 3.512 2.028 0.000) 4.055 1.459 ( 1.952 1.127 0.000) 2.254 1.575 ( 5.854 3.380 0.000) 6.760 1.665 ( -1.106 -0.639 0.000) 1.278 1.666 ( -1.034 -0.597 0.000) 1.194 4.941 ( -0.235 -0.136 0.000) 0.271 4.954 ( 0.904 0.522 0.000) 1.043 5.365 ( -1.273 -0.735 0.000) 1.470 5.370 ( -0.987 -0.570 0.000) 1.140 14.292 ( -0.324 -0.187 0.000) 0.374 14.295 ( -0.112 -0.065 0.000) 0.129 14.340 ( 0.166 0.096 0.000) 0.191 14.343 ( 0.332 0.192 0.000) 0.384 14.561 ( -0.739 -0.427 0.000) 0.854 14.746 ( 0.042 0.024 0.000) 0.049 14.756 ( 0.772 0.446 0.000) 0.892 15.088 ( -0.146 -0.084 0.000) 0.168 15.750 ( 1.095 0.632 0.000) 1.264 16.306 ( -1.176 -0.679 0.000) 1.358 18.227 ( 0.113 0.065 0.000) 0.131 18.794 ( -2.816 -1.626 0.000) 3.252 22.960 ( -0.360 -0.208 0.000) 0.416 22.964 ( -0.288 -0.166 0.000) 0.332 25.184 ( 2.022 1.168 0.000) 2.335 26.547 ( -3.403 -1.965 0.000) 3.930 28.736 ( -1.618 -0.934 0.000) 1.868 28.806 ( 3.713 2.144 0.000) 4.287 28.912 ( 2.417 1.396 0.000) 2.791 30.535 ( -1.090 -0.629 0.000) 1.259 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 7.248 4.185 0.000) 8.370 0.452 ( 9.388 5.420 0.000) 10.840 0.760 ( 1.206 0.696 0.000) 1.393 0.859 ( 16.202 9.354 0.000) 18.708 0.872 ( 3.742 2.161 0.000) 4.321 1.295 ( -2.771 -1.600 0.000) 3.200 1.397 ( -0.292 -0.168 0.000) 0.337 1.520 ( 2.954 1.706 0.000) 3.411 1.566 ( 5.208 3.007 0.000) 6.013 1.627 ( -2.099 -1.212 0.000) 2.424 1.629 ( -2.093 -1.208 0.000) 2.417 1.725 ( 6.640 3.833 0.000) 7.667 4.934 ( -0.231 -0.133 0.000) 0.267 4.985 ( 1.681 0.970 0.000) 1.941 5.322 ( -2.293 -1.324 0.000) 2.648 5.337 ( -1.804 -1.041 0.000) 2.083 14.283 ( -0.392 -0.226 0.000) 0.452 14.292 ( -0.179 -0.104 0.000) 0.207 14.345 ( 0.250 0.144 0.000) 0.288 14.352 ( 0.406 0.234 0.000) 0.468 14.541 ( -0.876 -0.506 0.000) 1.012 14.749 ( 0.213 0.123 0.000) 0.246 14.777 ( 0.951 0.549 0.000) 1.098 15.082 ( -0.322 -0.186 0.000) 0.372 15.787 ( 2.008 1.159 0.000) 2.318 16.266 ( -2.085 -1.204 0.000) 2.408 18.232 ( 0.341 0.197 0.000) 0.394 18.704 ( -4.588 -2.649 0.000) 5.298 22.949 ( -0.546 -0.315 0.000) 0.630 22.954 ( -0.488 -0.282 0.000) 0.563 25.254 ( 3.873 2.236 0.000) 4.472 26.433 ( -6.069 -3.504 0.000) 7.008 28.699 ( -1.362 -0.786 0.000) 1.573 28.924 ( 5.898 3.405 0.000) 6.810 28.974 ( 2.660 1.536 0.000) 3.072 30.499 ( -1.874 -1.082 0.000) 2.163 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 6.242 3.604 0.000) 7.207 0.658 ( 7.831 4.521 0.000) 9.043 0.829 ( 4.576 2.642 0.000) 5.284 0.969 ( 4.280 2.471 0.000) 4.942 1.200 ( 12.579 7.263 0.000) 14.525 1.232 ( -2.574 -1.486 0.000) 2.973 1.372 ( -1.793 -1.035 0.000) 2.070 1.567 ( -3.079 -1.778 0.000) 3.555 1.568 ( -2.741 -1.582 0.000) 3.165 1.586 ( 2.411 1.392 0.000) 2.784 1.689 ( 4.896 2.826 0.000) 5.653 1.873 ( 5.657 3.266 0.000) 6.532 4.932 ( 0.072 0.042 0.000) 0.083 5.032 ( 2.226 1.285 0.000) 2.571 5.261 ( -2.709 -1.564 0.000) 3.128 5.288 ( -2.335 -1.348 0.000) 2.696 14.275 ( -0.318 -0.183 0.000) 0.367 14.287 ( -0.178 -0.103 0.000) 0.205 14.351 ( 0.227 0.131 0.000) 0.262 14.361 ( 0.332 0.191 0.000) 0.383 14.522 ( -0.634 -0.366 0.000) 0.732 14.756 ( 0.363 0.210 0.000) 0.419 14.798 ( 0.736 0.425 0.000) 0.850 15.073 ( -0.397 -0.229 0.000) 0.458 15.842 ( 2.522 1.456 0.000) 2.912 16.211 ( -2.532 -1.462 0.000) 2.924 18.245 ( 0.745 0.430 0.000) 0.860 18.590 ( -4.849 -2.800 0.000) 5.600 22.936 ( -0.498 -0.287 0.000) 0.575 22.942 ( -0.523 -0.302 0.000) 0.604 25.363 ( 5.219 3.013 0.000) 6.026 26.271 ( -7.369 -4.255 0.000) 8.509 28.674 ( -0.815 -0.471 0.000) 0.941 29.032 ( 2.119 1.223 0.000) 2.447 29.066 ( 5.822 3.361 0.000) 6.723 30.452 ( -2.051 -1.184 0.000) 2.369 ======================= Grid point 4 (5/70) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 3.681 2.125 0.000) 4.250 0.811 ( 4.889 2.822 0.000) 5.645 0.961 ( 5.981 3.453 0.000) 6.906 1.062 ( 3.297 1.904 0.000) 3.807 1.176 ( -2.021 -1.167 0.000) 2.334 1.315 ( -2.957 -1.707 0.000) 3.414 1.445 ( 8.068 4.658 0.000) 9.316 1.492 ( -2.903 -1.676 0.000) 3.352 1.505 ( -2.389 -1.380 0.000) 2.759 1.620 ( 0.181 0.105 0.000) 0.209 1.784 ( 2.945 1.700 0.000) 3.400 1.980 ( 3.208 1.852 0.000) 3.704 4.938 ( 0.344 0.198 0.000) 0.397 5.087 ( 2.389 1.379 0.000) 2.759 5.203 ( -2.034 -1.174 0.000) 2.348 5.230 ( -2.449 -1.414 0.000) 2.828 14.269 ( -0.175 -0.101 0.000) 0.202 14.284 ( -0.109 -0.063 0.000) 0.126 14.355 ( 0.128 0.074 0.000) 0.148 14.367 ( 0.183 0.106 0.000) 0.212 14.511 ( -0.305 -0.176 0.000) 0.352 14.764 ( 0.283 0.164 0.000) 0.327 14.811 ( 0.381 0.220 0.000) 0.440 15.065 ( -0.265 -0.153 0.000) 0.306 15.900 ( 2.200 1.270 0.000) 2.540 16.153 ( -2.173 -1.254 0.000) 2.509 18.267 ( 1.074 0.620 0.000) 1.240 18.487 ( -3.547 -2.048 0.000) 4.095 22.927 ( -0.267 -0.154 0.000) 0.309 22.931 ( -0.360 -0.208 0.000) 0.415 25.489 ( 4.981 2.876 0.000) 5.752 26.104 ( -6.287 -3.630 0.000) 7.260 28.660 ( -0.352 -0.203 0.000) 0.407 29.071 ( 1.161 0.670 0.000) 1.341 29.181 ( 3.601 2.079 0.000) 4.158 30.409 ( -1.390 -0.802 0.000) 1.605 ======================= Grid point 5 (6/70) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 4.943 ( 0.000 0.000 0.000) 0.000 5.128 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 14.267 ( 0.000 0.000 0.000) 0.000 14.282 ( 0.000 0.000 0.000) 0.000 14.357 ( 0.000 0.000 0.000) 0.000 14.369 ( 0.000 0.000 0.000) 0.000 14.508 ( 0.000 0.000 0.000) 0.000 14.768 ( 0.000 0.000 0.000) 0.000 14.815 ( 0.000 0.000 0.000) 0.000 15.062 ( 0.000 0.000 0.000) 0.000 15.930 ( 0.000 0.000 0.000) 0.000 16.123 ( 0.000 0.000 0.000) 0.000 18.284 ( 0.000 0.000 0.000) 0.000 18.440 ( 0.000 0.000 0.000) 0.000 22.924 ( 0.000 0.000 0.000) 0.000 22.927 ( 0.000 0.000 0.000) 0.000 25.559 ( 0.000 0.000 0.000) 0.000 26.017 ( 0.000 0.000 0.000) 0.000 28.656 ( 0.000 0.000 0.000) 0.000 29.085 ( 0.000 0.000 0.000) 0.000 29.225 ( 0.000 0.000 0.000) 0.000 30.392 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/70) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( 4.230 7.327 0.000) 8.461 0.396 ( 5.553 9.618 0.000) 11.106 0.749 ( 9.599 16.626 0.000) 19.198 0.754 ( 0.189 0.327 0.000) 0.378 0.850 ( 2.029 3.515 0.000) 4.058 1.359 ( -0.120 -0.207 0.000) 0.239 1.397 ( 0.001 0.001 0.000) 0.002 1.417 ( -0.185 -0.320 0.000) 0.370 1.587 ( 3.895 6.746 0.000) 7.789 1.640 ( -1.024 -1.773 0.000) 2.047 1.641 ( -1.072 -1.856 0.000) 2.144 1.673 ( 3.356 5.812 0.000) 6.711 4.945 ( 0.087 0.151 0.000) 0.175 4.966 ( 0.605 1.047 0.000) 1.210 5.336 ( -1.177 -2.038 0.000) 2.353 5.348 ( -0.947 -1.640 0.000) 1.894 14.285 ( -0.264 -0.457 0.000) 0.527 14.294 ( -0.037 -0.064 0.000) 0.074 14.342 ( 0.043 0.074 0.000) 0.086 14.351 ( 0.305 0.528 0.000) 0.610 14.536 ( -0.976 -1.691 0.000) 1.952 14.754 ( 0.288 0.499 0.000) 0.576 14.776 ( 0.884 1.532 0.000) 1.769 15.083 ( -0.215 -0.373 0.000) 0.431 15.775 ( 1.039 1.800 0.000) 2.079 16.279 ( -1.089 -1.885 0.000) 2.177 18.231 ( 0.151 0.261 0.000) 0.302 18.732 ( -2.466 -4.271 0.000) 4.932 22.952 ( -0.308 -0.533 0.000) 0.616 22.957 ( -0.261 -0.452 0.000) 0.522 25.231 ( 1.972 3.416 0.000) 3.945 26.469 ( -3.163 -5.478 0.000) 6.325 28.772 ( 0.259 0.448 0.000) 0.517 28.786 ( 0.831 1.440 0.000) 1.663 29.000 ( 3.048 5.280 0.000) 6.097 30.507 ( -1.218 -2.109 0.000) 2.436 ======================= Grid point 13 (8/70) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 5.215 6.268 0.000) 8.153 0.587 ( 6.170 6.851 0.000) 9.219 0.791 ( 2.554 2.468 0.000) 3.552 0.937 ( 3.181 4.110 0.000) 5.197 1.076 ( 10.478 11.036 0.000) 15.217 1.320 ( -4.858 3.798 0.000) 6.166 1.383 ( -0.950 -1.332 0.000) 1.636 1.473 ( 6.643 -2.943 0.000) 7.266 1.590 ( -2.102 -2.504 0.000) 3.269 1.594 ( -1.955 -2.056 0.000) 2.837 1.713 ( 1.560 8.008 0.000) 8.159 1.806 ( 5.715 3.821 0.000) 6.874 4.944 ( -0.614 0.945 0.000) 1.127 5.001 ( 2.151 0.732 0.000) 2.272 5.284 ( -2.037 -2.286 0.000) 3.062 5.305 ( -1.642 -2.027 0.000) 2.609 14.275 ( -0.237 -0.461 0.000) 0.518 14.292 ( -0.192 0.122 0.000) 0.227 14.344 ( 0.240 -0.208 0.000) 0.318 14.362 ( 0.244 0.606 0.000) 0.653 14.501 ( -0.212 -2.882 0.000) 2.890 14.767 ( 0.260 1.262 0.000) 1.288 14.808 ( 0.260 2.541 0.000) 2.554 15.072 ( -0.285 -0.793 0.000) 0.842 15.821 ( 1.827 2.166 0.000) 2.834 16.231 ( -1.853 -2.183 0.000) 2.863 18.239 ( 0.443 0.501 0.000) 0.668 18.630 ( -3.735 -4.403 0.000) 5.774 22.940 ( -0.405 -0.527 0.000) 0.664 22.946 ( -0.406 -0.492 0.000) 0.638 25.322 ( 3.675 4.313 0.000) 5.666 26.331 ( -5.394 -6.331 0.000) 8.317 28.736 ( -3.977 3.859 0.000) 5.542 28.890 ( 8.004 -1.921 0.000) 8.231 29.101 ( 1.485 6.251 0.000) 6.425 30.454 ( -1.427 -3.285 0.000) 3.582 ======================= Grid point 14 (9/70) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 3.937 5.252 0.000) 6.563 0.743 ( 5.434 3.119 0.000) 6.265 0.892 ( 5.104 3.233 0.000) 6.042 1.038 ( 3.120 4.201 0.000) 5.233 1.240 ( -2.838 3.254 0.000) 4.318 1.338 ( -1.946 -2.292 0.000) 3.007 1.370 ( 6.345 7.660 0.000) 9.946 1.518 ( -2.676 -3.007 0.000) 4.025 1.532 ( -2.471 -1.961 0.000) 3.154 1.556 ( 5.157 -2.254 0.000) 5.628 1.803 ( 0.298 6.228 0.000) 6.235 1.934 ( 4.617 2.639 0.000) 5.318 4.947 ( -0.403 1.311 0.000) 1.372 5.052 ( 2.706 0.827 0.000) 2.829 5.223 ( -2.102 -2.080 0.000) 2.957 5.251 ( -2.008 -2.246 0.000) 3.013 14.268 ( -0.110 -0.404 0.000) 0.419 14.290 ( -0.297 0.305 0.000) 0.426 14.346 ( 0.381 -0.477 0.000) 0.610 14.371 ( 0.064 0.596 0.000) 0.599 14.473 ( 0.898 -3.705 0.000) 3.812 14.789 ( 0.136 2.213 0.000) 2.217 14.831 ( -0.998 3.010 0.000) 3.171 15.059 ( -0.005 -1.226 0.000) 1.226 15.880 ( 2.063 2.273 0.000) 3.070 16.173 ( -2.053 -2.218 0.000) 3.023 18.258 ( 0.856 0.826 0.000) 1.189 18.521 ( -3.529 -3.741 0.000) 5.143 22.929 ( -0.279 -0.409 0.000) 0.495 22.934 ( -0.362 -0.434 0.000) 0.566 25.443 ( 4.532 4.805 0.000) 6.605 26.162 ( -5.951 -6.309 0.000) 8.673 28.714 ( -3.197 4.138 0.000) 5.229 29.009 ( 6.437 -0.420 0.000) 6.450 29.173 ( 0.580 4.089 0.000) 4.130 30.396 ( -0.578 -4.134 0.000) 4.174 ======================= Grid point 15 (10/70) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.578 3.727 0.000) 3.772 0.834 ( 3.204 -0.762 0.000) 3.293 1.007 ( 4.322 0.616 0.000) 4.366 1.120 ( 1.095 3.580 0.000) 3.743 1.211 ( -3.763 4.554 0.000) 5.907 1.277 ( -2.061 -1.528 0.000) 2.566 1.450 ( -1.088 -2.463 0.000) 2.693 1.479 ( -1.276 -1.163 0.000) 1.727 1.529 ( 4.432 2.806 0.000) 5.246 1.592 ( 0.911 -1.729 0.000) 1.954 1.849 ( -0.929 3.871 0.000) 3.981 2.011 ( 1.642 1.089 0.000) 1.970 4.954 ( -0.440 1.379 0.000) 1.447 5.108 ( 2.369 0.698 0.000) 2.469 5.178 ( -0.772 -1.191 0.000) 1.419 5.193 ( -1.631 -2.143 0.000) 2.693 14.264 ( 0.060 -0.313 0.000) 0.318 14.288 ( -0.300 0.433 0.000) 0.527 14.347 ( 0.414 -0.646 0.000) 0.767 14.376 ( -0.156 0.518 0.000) 0.541 14.458 ( 1.867 -3.977 0.000) 4.393 14.814 ( -0.631 3.354 0.000) 3.413 14.833 ( -1.829 2.310 0.000) 2.947 15.050 ( 0.506 -1.355 0.000) 1.446 15.931 ( 0.910 1.751 0.000) 1.974 16.123 ( -0.919 -1.679 0.000) 1.914 18.282 ( 0.664 0.859 0.000) 1.085 18.442 ( -1.457 -2.319 0.000) 2.738 22.923 ( -0.023 -0.234 0.000) 0.235 22.926 ( -0.112 -0.279 0.000) 0.300 25.558 ( 2.315 3.858 0.000) 4.499 26.018 ( -2.755 -4.591 0.000) 5.354 28.706 ( -2.770 4.422 0.000) 5.218 29.093 ( 1.615 2.063 0.000) 2.620 29.203 ( 0.921 -0.520 0.000) 1.058 30.358 ( 1.137 -4.070 0.000) 4.226 ======================= Grid point 23 (11/70) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 3.909 6.770 0.000) 7.818 0.707 ( 2.661 4.610 0.000) 5.323 0.861 ( 2.421 4.193 0.000) 4.841 1.032 ( 2.907 5.035 0.000) 5.814 1.280 ( 4.592 7.954 0.000) 9.184 1.342 ( -1.469 -2.544 0.000) 2.938 1.426 ( 0.641 1.110 0.000) 1.281 1.427 ( 2.211 3.830 0.000) 4.423 1.526 ( -2.123 -3.676 0.000) 4.245 1.545 ( -1.547 -2.680 0.000) 3.094 1.865 ( 3.377 5.849 0.000) 6.754 1.877 ( 2.155 3.733 0.000) 4.311 4.965 ( 0.526 0.911 0.000) 1.052 5.025 ( 1.013 1.754 0.000) 2.026 5.232 ( -1.585 -2.745 0.000) 3.169 5.257 ( -1.550 -2.685 0.000) 3.101 14.267 ( -0.220 -0.382 0.000) 0.441 14.295 ( 0.089 0.154 0.000) 0.178 14.339 ( -0.139 -0.240 0.000) 0.277 14.373 ( 0.290 0.503 0.000) 0.580 14.442 ( -1.529 -2.649 0.000) 3.058 14.797 ( 0.992 1.717 0.000) 1.983 14.865 ( 1.484 2.570 0.000) 2.967 15.050 ( -0.779 -1.349 0.000) 1.557 15.873 ( 1.638 2.838 0.000) 3.277 16.180 ( -1.608 -2.785 0.000) 3.216 18.254 ( 0.568 0.984 0.000) 1.136 18.534 ( -2.766 -4.791 0.000) 5.532 22.929 ( -0.291 -0.503 0.000) 0.581 22.935 ( -0.317 -0.549 0.000) 0.633 25.428 ( 3.444 5.965 0.000) 6.888 26.183 ( -4.586 -7.943 0.000) 9.172 28.813 ( 1.020 1.766 0.000) 2.039 28.899 ( 2.419 4.190 0.000) 4.839 29.198 ( 1.745 3.022 0.000) 3.489 30.374 ( -2.439 -4.225 0.000) 4.878 ======================= Grid point 24 (12/70) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 2.278 6.058 0.000) 6.473 0.775 ( 2.332 0.264 0.000) 2.347 0.945 ( 3.154 1.543 0.000) 3.512 1.134 ( 2.387 4.986 0.000) 5.528 1.291 ( -1.367 -1.832 0.000) 2.286 1.343 ( -3.851 5.989 0.000) 7.120 1.445 ( -2.199 -4.046 0.000) 4.605 1.482 ( 4.272 2.019 0.000) 4.725 1.489 ( -1.683 -2.258 0.000) 2.816 1.531 ( 3.919 0.933 0.000) 4.029 1.915 ( -1.120 4.559 0.000) 4.695 1.980 ( 3.462 1.799 0.000) 3.902 4.981 ( -0.291 1.948 0.000) 1.969 5.071 ( 2.394 1.075 0.000) 2.625 5.179 ( -1.289 -2.198 0.000) 2.548 5.199 ( -1.756 -2.732 0.000) 3.248 14.261 ( -0.071 -0.294 0.000) 0.302 14.298 ( -0.144 0.460 0.000) 0.482 14.334 ( 0.155 -0.590 0.000) 0.610 14.382 ( 0.072 0.420 0.000) 0.427 14.399 ( 0.123 -3.154 0.000) 3.156 14.836 ( 0.819 2.549 0.000) 2.678 14.902 ( -0.923 3.264 0.000) 3.392 15.023 ( 0.042 -2.250 0.000) 2.250 15.933 ( 1.569 2.828 0.000) 3.234 16.122 ( -1.546 -2.733 0.000) 3.140 18.280 ( 0.898 1.381 0.000) 1.647 18.444 ( -2.214 -3.717 0.000) 4.326 22.921 ( -0.120 -0.331 0.000) 0.352 22.925 ( -0.212 -0.420 0.000) 0.471 25.557 ( 3.653 6.234 0.000) 7.225 26.020 ( -4.352 -7.427 0.000) 8.609 28.822 ( -3.227 5.692 0.000) 6.543 29.027 ( 6.773 2.174 0.000) 7.113 29.218 ( -1.426 0.269 0.000) 1.451 30.296 ( -0.531 -5.171 0.000) 5.199 ======================= Grid point 25 (13/70) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -2.482 4.298 0.000) 4.963 0.797 ( 1.247 -2.161 0.000) 2.495 0.983 ( 1.509 -2.614 0.000) 3.018 1.192 ( -1.857 3.216 0.000) 3.714 1.267 ( -0.254 0.439 0.000) 0.507 1.336 ( -3.888 6.735 0.000) 7.777 1.395 ( 1.600 -2.771 0.000) 3.200 1.458 ( 0.499 -0.864 0.000) 0.997 1.537 ( 0.763 -1.321 0.000) 1.525 1.572 ( 0.564 -0.977 0.000) 1.129 1.928 ( -2.121 3.673 0.000) 4.241 2.021 ( 0.127 -0.220 0.000) 0.254 4.990 ( -1.137 1.970 0.000) 2.274 5.115 ( 0.129 -0.224 0.000) 0.258 5.147 ( 0.958 -1.659 0.000) 1.915 5.158 ( 0.562 -0.974 0.000) 1.124 14.258 ( 0.109 -0.189 0.000) 0.218 14.299 ( -0.335 0.580 0.000) 0.670 14.333 ( 0.406 -0.703 0.000) 0.812 14.384 ( 1.635 -2.831 0.000) 3.269 14.384 ( -0.171 0.295 0.000) 0.341 14.864 ( -1.226 2.123 0.000) 2.452 14.903 ( -1.901 3.293 0.000) 3.802 15.012 ( 1.297 -2.246 0.000) 2.593 15.968 ( -1.035 1.793 0.000) 2.070 16.087 ( 0.993 -1.720 0.000) 1.986 18.302 ( -0.548 0.950 0.000) 1.097 18.398 ( 1.077 -1.865 0.000) 2.154 22.919 ( 0.100 -0.173 0.000) 0.200 22.921 ( 0.123 -0.213 0.000) 0.246 25.640 ( -2.261 3.916 0.000) 4.522 25.924 ( 2.517 -4.359 0.000) 5.033 28.822 ( -3.667 6.351 0.000) 7.333 29.148 ( -1.005 1.741 0.000) 2.011 29.159 ( 1.398 -2.422 0.000) 2.796 30.263 ( 2.563 -4.439 0.000) 5.126 ======================= Grid point 35 (14/70) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -0.173 -0.299 0.000) 0.345 0.833 ( 2.821 4.885 0.000) 5.641 0.938 ( -1.249 -2.163 0.000) 2.498 1.233 ( 2.554 4.423 0.000) 5.107 1.275 ( 0.067 0.115 0.000) 0.133 1.358 ( -2.401 -4.159 0.000) 4.802 1.435 ( 1.050 1.818 0.000) 2.099 1.448 ( -0.808 -1.400 0.000) 1.617 1.504 ( 1.281 2.219 0.000) 2.562 1.552 ( -0.236 -0.408 0.000) 0.471 1.981 ( 0.986 1.708 0.000) 1.973 2.006 ( 0.372 0.644 0.000) 0.744 5.018 ( 0.764 1.324 0.000) 1.529 5.099 ( 1.024 1.773 0.000) 2.047 5.139 ( -0.877 -1.519 0.000) 1.754 5.145 ( -1.348 -2.335 0.000) 2.696 14.256 ( -0.060 -0.104 0.000) 0.120 14.308 ( 0.274 0.474 0.000) 0.548 14.323 ( -0.303 -0.524 0.000) 0.605 14.354 ( -0.674 -1.168 0.000) 1.349 14.387 ( 0.085 0.147 0.000) 0.170 14.892 ( 1.493 2.586 0.000) 2.987 14.949 ( 0.552 0.956 0.000) 1.104 14.973 ( -1.258 -2.179 0.000) 2.516 15.992 ( 1.609 2.788 0.000) 3.219 16.064 ( -1.582 -2.739 0.000) 3.163 18.314 ( 1.110 1.922 0.000) 2.220 18.375 ( -1.622 -2.809 0.000) 3.243 22.917 ( -0.048 -0.084 0.000) 0.097 22.918 ( -0.126 -0.218 0.000) 0.252 25.692 ( 3.779 6.545 0.000) 7.558 25.868 ( -4.039 -6.996 0.000) 8.078 28.911 ( 1.375 2.382 0.000) 2.751 29.097 ( 2.524 4.372 0.000) 5.049 29.187 ( -1.803 -3.124 0.000) 3.607 30.211 ( -1.446 -2.505 0.000) 2.893 ======================= Grid point 109 (15/70) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.172 ( 0.000 0.000 8.549) 8.549 0.172 ( 0.000 -0.000 8.549) 8.549 0.409 ( -0.000 -0.000 19.823) 19.823 0.758 ( 0.000 -0.000 -1.515) 1.515 0.758 ( 0.000 0.000 -1.515) 1.515 1.391 ( 0.000 0.000 0.663) 0.663 1.418 ( -0.000 -0.000 0.312) 0.312 1.441 ( -0.000 -0.000 0.590) 0.590 1.441 ( 0.000 -0.000 0.590) 0.590 1.469 ( 0.000 -0.000 -0.108) 0.108 1.671 ( -0.000 -0.000 -0.765) 0.765 1.671 ( 0.000 0.000 -0.765) 0.765 4.962 ( 0.000 0.000 1.813) 1.813 4.962 ( 0.000 -0.000 1.813) 1.813 5.362 ( -0.000 -0.000 -1.725) 1.725 5.362 ( 0.000 -0.000 -1.725) 1.725 14.297 ( -0.000 0.000 0.052) 0.052 14.297 ( 0.000 0.000 0.052) 0.052 14.337 ( -0.000 0.000 -0.159) 0.159 14.337 ( 0.000 -0.000 -0.159) 0.159 14.577 ( 0.000 0.000 0.696) 0.696 14.577 ( 0.000 0.000 0.696) 0.696 14.740 ( 0.000 0.000 -0.550) 0.550 14.740 ( 0.000 0.000 -0.550) 0.550 16.330 ( -0.000 0.000 0.949) 0.949 16.476 ( 0.000 -0.000 -0.330) 0.330 18.229 ( 0.000 0.000 0.315) 0.315 18.779 ( 0.000 0.000 -4.752) 4.752 22.964 ( 0.000 -0.000 -0.096) 0.096 22.966 ( 0.000 0.000 -0.110) 0.110 26.683 ( 0.000 -0.000 9.338) 9.338 28.257 ( -0.000 0.000 -4.081) 4.081 28.765 ( 0.000 0.000 0.390) 0.390 28.765 ( 0.000 -0.000 0.390) 0.390 28.872 ( -0.000 -0.000 -0.489) 0.489 28.872 ( 0.000 0.000 -0.489) 0.489 ======================= Grid point 110 (16/70) ======================= q-point: ( 0.10 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 7.284 4.205 4.600) 9.586 0.404 ( 6.109 3.527 12.170) 14.066 0.489 ( 11.938 6.893 7.024) 15.472 0.766 ( 1.156 0.667 0.330) 1.375 0.792 ( 2.693 1.555 -0.835) 3.219 1.335 ( -2.169 -1.252 -3.516) 4.317 1.366 ( -3.178 -1.835 0.219) 3.676 1.455 ( 2.841 1.640 -0.419) 3.307 1.516 ( 3.801 2.195 3.713) 5.749 1.575 ( 5.660 3.268 0.088) 6.536 1.664 ( -0.377 -0.218 -0.113) 0.450 1.664 ( -0.595 -0.343 -0.266) 0.737 4.958 ( -0.293 -0.169 1.747) 1.780 4.971 ( 0.776 0.448 1.669) 1.895 5.347 ( -1.235 -0.713 -1.682) 2.205 5.352 ( -0.864 -0.499 -1.705) 1.975 14.293 ( -0.288 -0.166 0.101) 0.348 14.296 ( -0.038 -0.022 0.111) 0.120 14.340 ( 0.259 0.149 -0.247) 0.387 14.345 ( 0.287 0.166 0.211) 0.393 14.569 ( -0.633 -0.365 0.825) 1.102 14.707 ( 3.807 2.198 -6.324) 7.702 14.749 ( 0.706 0.408 -0.636) 1.034 14.770 ( 5.235 3.022 -5.099) 7.908 16.207 ( -13.654 -7.883 15.828) 22.340 16.315 ( -1.165 -0.673 0.949) 1.646 18.205 ( -0.932 -0.538 -0.844) 1.367 18.745 ( -2.755 -1.591 -4.686) 5.664 22.959 ( -0.362 -0.209 -0.096) 0.429 22.962 ( -0.300 -0.173 -0.117) 0.366 26.348 ( -52.894 -30.538 64.491) 88.822 26.634 ( -4.075 -2.353 8.437) 9.661 28.742 ( -1.467 -0.847 0.611) 1.801 28.817 ( 4.264 2.462 1.096) 5.044 28.905 ( 2.258 1.304 -0.722) 2.705 30.076 ( 23.832 13.759 -31.171) 41.580 ======================= Grid point 111 (17/70) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 8.804 5.083 2.070) 10.375 0.503 ( 4.524 2.612 12.521) 13.567 0.735 ( 4.707 2.718 -0.932) 5.515 0.874 ( 4.055 2.341 0.119) 4.684 0.911 ( 12.801 7.390 3.456) 15.179 1.297 ( -2.761 -1.594 0.174) 3.193 1.307 ( -0.355 -0.205 -6.187) 6.201 1.524 ( 1.974 1.139 -3.101) 3.848 1.588 ( 1.779 1.027 3.972) 4.472 1.644 ( -0.775 -0.448 1.755) 1.970 1.655 ( 1.297 0.749 1.814) 2.352 1.730 ( 6.315 3.646 0.465) 7.307 4.950 ( -0.346 -0.200 1.551) 1.601 4.999 ( 1.559 0.900 1.349) 2.250 5.306 ( -2.211 -1.276 -1.545) 2.984 5.322 ( -1.663 -0.960 -1.456) 2.409 14.285 ( -0.362 -0.209 0.177) 0.454 14.295 ( -0.098 -0.057 0.284) 0.305 14.347 ( 0.305 0.176 -0.435) 0.560 14.349 ( 0.124 0.071 0.326) 0.356 14.552 ( -0.733 -0.423 1.108) 1.394 14.729 ( 0.239 0.138 -2.055) 2.073 14.769 ( 0.881 0.508 -0.801) 1.294 14.913 ( 4.661 2.691 -9.997) 11.354 15.996 ( -4.730 -2.731 13.619) 14.674 16.277 ( -2.023 -1.168 1.007) 2.544 18.196 ( 0.115 0.066 -2.623) 2.627 18.657 ( -4.473 -2.582 -4.486) 6.841 22.948 ( -0.551 -0.318 -0.102) 0.645 22.953 ( -0.494 -0.285 -0.139) 0.587 25.701 ( -11.339 -6.546 36.330) 38.617 26.502 ( -6.842 -3.950 6.580) 10.282 28.709 ( -1.215 -0.702 0.972) 1.707 28.949 ( 6.538 3.775 2.598) 7.984 28.963 ( 2.499 1.443 -1.110) 3.092 30.334 ( 3.729 2.153 -14.799) 15.413 ======================= Grid point 112 (18/70) ======================= q-point: ( 0.30 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 5.145 2.970 9.572) 11.266 0.671 ( 7.901 4.562 1.538) 9.252 0.841 ( 5.431 3.136 1.477) 6.443 0.974 ( 4.235 2.445 0.374) 4.905 1.218 ( 11.834 6.832 1.351) 13.731 1.234 ( -2.540 -1.466 0.224) 2.941 1.304 ( -0.301 -0.174 -5.477) 5.488 1.518 ( -1.897 -1.095 -3.987) 4.549 1.568 ( -2.633 -1.520 1.127) 3.243 1.655 ( 0.863 0.498 4.558) 4.666 1.726 ( 3.996 2.307 2.737) 5.365 1.875 ( 5.569 3.215 0.099) 6.432 4.945 ( -0.084 -0.049 1.238) 1.242 5.042 ( 2.080 1.201 1.002) 2.602 5.248 ( -2.585 -1.492 -1.306) 3.258 5.276 ( -2.169 -1.252 -1.100) 2.736 14.277 ( -0.301 -0.174 0.229) 0.417 14.292 ( -0.136 -0.079 0.433) 0.461 14.352 ( 0.083 0.048 0.056) 0.111 14.354 ( 0.232 0.134 -0.643) 0.696 14.537 ( -0.506 -0.292 1.399) 1.517 14.735 ( 0.268 0.155 -1.927) 1.951 14.788 ( 0.691 0.399 -0.936) 1.230 14.988 ( 2.026 1.170 -6.600) 7.002 15.945 ( -0.248 -0.143 8.371) 8.376 16.224 ( -2.384 -1.376 1.224) 3.013 18.207 ( 0.753 0.435 -3.206) 3.322 18.546 ( -4.716 -2.723 -4.188) 6.869 22.935 ( -0.506 -0.292 -0.118) 0.596 22.940 ( -0.524 -0.303 -0.152) 0.624 25.588 ( -0.371 -0.214 20.132) 20.136 26.326 ( -7.785 -4.495 5.122) 10.346 28.686 ( -0.710 -0.410 1.271) 1.512 29.017 ( 1.999 1.154 -1.443) 2.722 29.105 ( 6.248 3.607 3.843) 8.175 30.364 ( -0.219 -0.126 -8.333) 8.337 ======================= Grid point 113 (19/70) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 3.485 2.012 8.596) 9.491 0.829 ( 5.186 2.994 1.861) 6.271 0.990 ( 6.605 3.814 2.697) 8.090 1.063 ( 3.070 1.772 0.094) 3.546 1.180 ( -1.946 -1.124 0.319) 2.270 1.281 ( -1.733 -1.001 -2.977) 3.587 1.434 ( 4.375 2.526 -0.319) 5.062 1.464 ( -2.288 -1.321 -3.672) 4.523 1.512 ( 0.265 0.153 1.652) 1.680 1.657 ( -0.870 -0.502 2.898) 3.067 1.810 ( 2.710 1.565 2.234) 3.845 1.980 ( 3.182 1.837 -0.032) 3.674 4.947 ( 0.205 0.118 0.888) 0.919 5.094 ( 2.256 1.302 0.633) 2.681 5.192 ( -1.915 -1.106 -1.014) 2.433 5.223 ( -2.306 -1.331 -0.712) 2.756 14.271 ( -0.168 -0.097 0.256) 0.321 14.289 ( -0.096 -0.055 0.503) 0.515 14.353 ( 0.037 0.022 -0.214) 0.218 14.358 ( 0.119 0.069 -0.807) 0.819 14.528 ( -0.229 -0.132 1.608) 1.629 14.741 ( 0.208 0.120 -1.996) 2.011 14.801 ( 0.362 0.209 -1.010) 1.093 15.019 ( 0.739 0.427 -4.111) 4.198 15.960 ( 1.101 0.636 5.361) 5.510 16.171 ( -1.969 -1.137 1.622) 2.793 18.230 ( 1.115 0.644 -3.328) 3.569 18.447 ( -3.456 -1.996 -3.899) 5.579 22.926 ( -0.277 -0.160 -0.140) 0.350 22.930 ( -0.356 -0.205 -0.152) 0.438 25.626 ( 2.686 1.551 12.681) 13.055 26.154 ( -6.267 -3.618 4.677) 8.616 28.675 ( -0.299 -0.172 1.458) 1.498 29.054 ( 1.098 0.634 -1.658) 2.087 29.227 ( 3.789 2.188 4.514) 6.286 30.349 ( -0.752 -0.434 -5.845) 5.909 ======================= Grid point 114 (20/70) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 0.000 8.544) 8.544 0.896 ( 0.000 0.000 2.234) 2.234 1.096 ( 0.000 0.000 3.701) 3.701 1.101 ( 0.000 0.000 -0.312) 0.312 1.155 ( 0.000 0.000 0.537) 0.537 1.240 ( -0.000 -0.000 -1.830) 1.830 1.431 ( 0.000 0.000 -0.977) 0.977 1.432 ( 0.000 0.000 -3.712) 3.712 1.601 ( 0.000 0.000 1.736) 1.736 1.609 ( 0.000 0.000 1.588) 1.588 1.843 ( 0.000 0.000 2.071) 2.071 2.018 ( 0.000 0.000 -0.061) 0.061 4.950 ( 0.000 0.000 0.711) 0.711 5.134 ( 0.000 0.000 0.507) 0.507 5.168 ( 0.000 0.000 -0.860) 0.860 5.182 ( -0.000 -0.000 -0.580) 0.580 14.269 ( 0.000 0.000 0.264) 0.264 14.288 ( 0.000 0.000 0.521) 0.521 14.354 ( 0.000 0.000 -0.323) 0.323 14.359 ( 0.000 0.000 -0.870) 0.870 14.526 ( 0.000 0.000 1.682) 1.682 14.743 ( -0.000 -0.000 -2.032) 2.032 14.805 ( 0.000 0.000 -1.032) 1.032 15.027 ( 0.000 0.000 -3.281) 3.281 15.977 ( 0.000 0.000 4.337) 4.337 16.144 ( 0.000 0.000 1.907) 1.907 18.248 ( 0.000 0.000 -3.344) 3.344 18.401 ( 0.000 0.000 -3.773) 3.773 22.922 ( 0.000 0.000 -0.156) 0.156 22.925 ( 0.000 0.000 -0.145) 0.145 25.669 ( 0.000 0.000 10.248) 10.248 26.069 ( -0.000 -0.000 4.823) 4.823 28.671 ( 0.000 0.000 1.521) 1.521 29.067 ( 0.000 0.000 -1.732) 1.732 29.273 ( 0.000 0.000 4.711) 4.711 30.339 ( 0.000 0.000 -5.169) 5.169 ======================= Grid point 121 (21/70) ======================= q-point: ( 0.10 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 4.861 8.419 2.263) 9.981 0.474 ( 2.325 4.027 13.469) 14.249 0.725 ( 6.974 12.080 -1.387) 14.018 0.779 ( 0.949 1.643 1.980) 2.742 0.882 ( 4.322 7.486 2.129) 8.902 1.295 ( -0.905 -1.568 -5.550) 5.838 1.350 ( -0.351 -0.609 -0.658) 0.963 1.476 ( 0.687 1.190 0.799) 1.589 1.589 ( 1.446 2.505 1.389) 3.209 1.646 ( -0.516 -0.894 0.449) 1.126 1.670 ( 1.211 2.097 2.328) 3.359 1.675 ( 3.095 5.360 0.148) 6.191 4.959 ( 0.015 0.027 1.427) 1.427 4.982 ( 0.554 0.959 1.633) 1.973 5.320 ( -1.134 -1.964 -1.588) 2.769 5.332 ( -0.872 -1.510 -1.541) 2.327 14.287 ( -0.229 -0.396 0.216) 0.506 14.295 ( -0.016 -0.028 0.154) 0.157 14.346 ( 0.216 0.375 -0.436) 0.615 14.347 ( 0.018 0.032 0.417) 0.419 14.548 ( -0.844 -1.462 1.121) 2.026 14.738 ( 0.439 0.760 -1.884) 2.078 14.768 ( 0.823 1.426 -0.761) 1.814 14.875 ( 3.116 5.397 -10.969) 12.616 16.032 ( -3.876 -6.713 15.147) 17.015 16.289 ( -1.063 -1.842 0.979) 2.341 18.196 ( -0.060 -0.103 -2.294) 2.297 18.685 ( -2.406 -4.167 -4.550) 6.623 22.951 ( -0.309 -0.535 -0.096) 0.625 22.956 ( -0.265 -0.459 -0.134) 0.547 25.791 ( -10.119 -17.527 43.143) 47.654 26.543 ( -3.631 -6.289 7.080) 10.142 28.786 ( 0.331 0.574 1.384) 1.535 28.791 ( 0.871 1.508 0.468) 1.803 29.001 ( 3.339 5.784 0.265) 6.684 30.299 ( 3.379 5.853 -17.950) 19.180 ======================= Grid point 122 (22/70) ======================= q-point: ( 0.20 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 3.894 4.503 8.952) 10.751 0.595 ( 6.589 6.164 2.442) 9.347 0.823 ( 1.605 4.921 2.271) 5.652 0.915 ( 5.460 3.369 -1.130) 6.514 1.108 ( 8.802 9.883 2.227) 13.420 1.274 ( -0.772 0.092 -4.769) 4.832 1.337 ( -2.108 2.524 -1.785) 3.742 1.497 ( 1.741 -2.584 -0.834) 3.225 1.589 ( -1.255 -1.173 1.129) 2.055 1.617 ( 0.042 -1.966 2.616) 3.273 1.745 ( 1.043 6.533 2.370) 7.027 1.809 ( 5.741 3.805 0.382) 6.898 4.957 ( -0.602 0.714 1.220) 1.536 5.014 ( 1.918 0.720 1.278) 2.414 5.270 ( -1.954 -2.171 -1.385) 3.232 5.293 ( -1.518 -1.898 -1.247) 2.732 14.279 ( -0.256 -0.409 0.283) 0.559 14.295 ( -0.090 0.089 0.268) 0.296 14.347 ( 0.068 -0.191 0.255) 0.326 14.354 ( 0.203 0.272 -0.696) 0.775 14.518 ( -0.153 -2.449 1.577) 2.917 14.752 ( 0.055 1.478 -1.525) 2.124 14.798 ( 0.136 2.371 -1.056) 2.599 14.959 ( 2.383 1.602 -8.254) 8.739 15.952 ( -1.051 -1.115 10.007) 10.124 16.243 ( -1.764 -2.078 1.126) 2.949 18.201 ( 0.412 0.467 -3.082) 3.144 18.585 ( -3.635 -4.280 -4.294) 7.069 22.939 ( -0.413 -0.528 -0.105) 0.678 22.945 ( -0.407 -0.494 -0.149) 0.658 25.601 ( -2.168 -2.520 24.428) 24.654 26.389 ( -5.825 -6.856 5.510) 10.550 28.749 ( -3.959 4.080 1.248) 5.821 28.899 ( 7.845 -1.909 0.754) 8.109 29.114 ( 1.982 6.641 1.488) 7.088 30.347 ( 0.586 -1.086 -10.066) 10.142 ======================= Grid point 123 (23/70) ======================= q-point: ( 0.30 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 3.737 3.474 6.896) 8.579 0.765 ( 6.247 3.988 2.991) 7.992 0.927 ( 4.486 4.293 2.917) 6.860 1.031 ( 3.775 3.599 -0.520) 5.241 1.229 ( -2.162 2.097 -1.049) 3.190 1.301 ( -0.550 -0.186 -2.885) 2.943 1.385 ( 5.058 7.634 0.982) 9.210 1.471 ( -0.977 -2.942 -3.361) 4.573 1.531 ( -2.683 -2.071 1.174) 3.587 1.625 ( 2.392 -2.308 4.126) 5.298 1.821 ( 0.437 5.309 1.537) 5.544 1.936 ( 4.463 2.707 0.148) 5.222 4.956 ( -0.474 1.109 0.935) 1.526 5.061 ( 2.510 0.752 0.845) 2.753 5.212 ( -2.002 -1.933 -1.090) 2.988 5.242 ( -1.859 -2.113 -0.868) 2.946 14.271 ( -0.131 -0.379 0.292) 0.496 14.294 ( -0.215 0.259 0.387) 0.513 14.346 ( 0.212 -0.421 0.026) 0.472 14.358 ( 0.122 0.070 -1.033) 1.042 14.495 ( 0.783 -3.032 1.991) 3.710 14.771 ( -0.223 2.503 -1.690) 3.028 14.817 ( -0.899 2.554 -1.352) 3.026 14.999 ( 1.517 -0.214 -5.088) 5.314 15.953 ( 0.695 0.987 6.302) 6.416 16.189 ( -1.889 -2.043 1.465) 3.145 18.220 ( 0.889 0.862 -3.302) 3.526 18.480 ( -3.435 -3.630 -3.986) 6.393 22.928 ( -0.292 -0.409 -0.123) 0.518 22.933 ( -0.361 -0.433 -0.154) 0.584 25.605 ( 1.808 1.968 14.776) 15.016 26.212 ( -6.043 -6.451 4.688) 10.006 28.730 ( -3.188 4.345 1.523) 5.600 29.012 ( 5.487 0.208 -0.025) 5.491 29.200 ( 1.624 3.802 2.950) 5.079 30.327 ( 0.323 -3.536 -6.737) 7.615 ======================= Grid point 124 (24/70) ======================= q-point: ( 0.40 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 1.566 1.318 5.689) 6.046 0.877 ( 2.756 1.313 4.550) 5.480 1.045 ( 4.335 1.042 3.259) 5.523 1.118 ( 1.544 3.581 -0.068) 3.900 1.207 ( -2.987 3.752 -0.439) 4.815 1.261 ( -2.253 -1.011 -1.298) 2.790 1.427 ( -0.610 -1.615 -3.495) 3.898 1.441 ( -2.011 -0.937 -0.508) 2.276 1.554 ( 4.270 2.219 1.534) 5.051 1.627 ( -0.260 -1.668 2.571) 3.076 1.864 ( -0.574 3.182 1.350) 3.504 2.011 ( 1.589 1.108 -0.018) 1.937 4.961 ( -0.463 1.231 0.658) 1.470 5.113 ( 2.309 0.623 0.475) 2.439 5.170 ( -0.738 -1.052 -0.815) 1.521 5.188 ( -1.594 -2.051 -0.523) 2.650 14.267 ( 0.051 -0.304 0.286) 0.420 14.293 ( -0.257 0.389 0.450) 0.648 14.346 ( 0.306 -0.548 -0.127) 0.641 14.360 ( 0.110 -0.136 -1.258) 1.270 14.484 ( 1.507 -3.151 2.235) 4.147 14.792 ( -1.295 3.792 -2.094) 4.521 14.818 ( -1.132 1.550 -1.279) 2.307 15.014 ( 0.943 -0.961 -3.373) 3.632 15.980 ( 0.481 1.286 4.452) 4.659 16.143 ( -0.805 -1.496 1.906) 2.554 18.246 ( 0.682 0.883 -3.342) 3.523 18.402 ( -1.433 -2.250 -3.761) 4.611 22.921 ( -0.035 -0.233 -0.145) 0.277 22.925 ( -0.107 -0.275 -0.147) 0.330 25.669 ( 1.531 2.647 10.314) 10.758 26.069 ( -2.638 -4.486 4.768) 7.058 28.723 ( -2.841 4.628 1.690) 5.688 29.084 ( 0.719 2.649 -1.014) 2.927 29.245 ( 1.739 -0.827 4.218) 4.636 30.301 ( 1.484 -4.094 -5.494) 7.011 ======================= Grid point 132 (25/70) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 3.239 5.611 7.605) 9.991 0.712 ( 2.992 5.182 1.552) 6.181 0.914 ( 2.416 4.185 3.858) 6.183 1.013 ( 3.178 5.504 -1.476) 6.524 1.277 ( 3.150 5.455 -0.593) 6.327 1.283 ( 0.260 0.450 -4.014) 4.047 1.415 ( 2.676 4.635 -0.447) 5.371 1.442 ( -1.188 -2.057 -0.630) 2.458 1.562 ( -0.961 -1.665 2.483) 3.140 1.565 ( -1.400 -2.425 2.982) 4.091 1.876 ( 2.150 3.724 -0.065) 4.301 1.881 ( 3.012 5.217 1.391) 6.183 4.973 ( 0.425 0.736 0.800) 1.167 5.036 ( 0.909 1.575 1.079) 2.115 5.221 ( -1.484 -2.570 -1.093) 3.162 5.247 ( -1.450 -2.512 -0.943) 3.050 14.270 ( -0.226 -0.391 0.320) 0.553 14.298 ( 0.100 0.173 0.266) 0.332 14.342 ( -0.167 -0.290 0.259) 0.423 14.356 ( -0.032 -0.056 -1.293) 1.294 14.470 ( -1.140 -1.974 2.391) 3.304 14.783 ( 0.960 1.663 -1.362) 2.354 14.851 ( 1.367 2.368 -1.339) 3.044 14.978 ( 0.187 0.323 -6.032) 6.043 15.952 ( 0.570 0.987 6.730) 6.826 16.195 ( -1.488 -2.577 1.416) 3.296 18.216 ( 0.592 1.025 -3.285) 3.492 18.492 ( -2.685 -4.650 -4.014) 6.704 22.928 ( -0.294 -0.509 -0.111) 0.598 22.934 ( -0.316 -0.547 -0.154) 0.651 25.599 ( 1.184 2.051 15.643) 15.822 26.233 ( -4.715 -8.166 4.700) 10.536 28.831 ( 1.125 1.948 1.793) 2.877 28.909 ( 2.536 4.392 0.950) 5.160 29.216 ( 1.867 3.233 1.973) 4.222 30.299 ( -1.881 -3.259 -7.292) 8.206 ======================= Grid point 133 (26/70) ======================= q-point: ( 0.30 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.439 4.050 3.620) 5.450 0.823 ( 5.102 2.103 5.303) 7.653 0.995 ( 2.644 2.146 4.134) 5.356 1.121 ( 2.796 4.849 -0.999) 5.686 1.273 ( -1.112 -0.725 -1.278) 1.843 1.310 ( -2.619 2.613 -2.509) 4.470 1.421 ( -0.153 -1.096 -3.046) 3.241 1.488 ( -3.226 -1.523 2.302) 4.246 1.509 ( 2.279 3.330 1.290) 4.236 1.579 ( 3.303 -1.633 3.313) 4.956 1.919 ( -0.862 4.095 0.311) 4.196 1.983 ( 3.175 1.808 0.223) 3.661 4.986 ( -0.312 1.706 0.491) 1.803 5.077 ( 2.197 0.931 0.622) 2.466 5.172 ( -1.200 -1.984 -0.729) 2.431 5.193 ( -1.637 -2.557 -0.561) 3.087 14.264 ( -0.081 -0.310 0.292) 0.433 14.301 ( -0.086 0.432 0.324) 0.547 14.336 ( 0.049 -0.544 0.137) 0.563 14.352 ( 0.070 -0.752 -1.594) 1.764 14.442 ( 0.111 -1.825 2.886) 3.416 14.820 ( 0.790 2.460 -1.528) 3.002 14.880 ( -1.380 3.085 -1.980) 3.917 14.980 ( 1.012 -1.568 -3.841) 4.270 15.984 ( 0.984 1.996 4.647) 5.153 16.142 ( -1.375 -2.451 1.899) 3.392 18.243 ( 0.920 1.416 -3.337) 3.740 18.404 ( -2.161 -3.608 -3.741) 5.629 22.920 ( -0.129 -0.333 -0.126) 0.379 22.924 ( -0.209 -0.417 -0.150) 0.490 25.669 ( 2.453 4.247 10.420) 11.517 26.070 ( -4.215 -7.249 4.680) 9.603 28.844 ( -3.312 6.119 2.124) 7.275 29.041 ( 6.601 2.637 1.240) 7.216 29.240 ( -1.128 0.048 2.312) 2.573 30.233 ( -0.205 -5.131 -6.167) 8.025 ======================= Grid point 134 (27/70) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -0.911 1.578 2.531) 3.119 0.891 ( -0.193 0.335 7.334) 7.344 1.030 ( 1.283 -2.222 4.144) 4.875 1.187 ( -1.553 2.689 -0.510) 3.147 1.246 ( 0.045 -0.078 -1.701) 1.703 1.295 ( -1.813 3.141 -2.798) 4.581 1.420 ( -0.208 0.360 -2.866) 2.896 1.430 ( -0.808 1.400 2.676) 3.126 1.552 ( 0.956 -1.656 1.143) 2.227 1.605 ( 0.725 -1.256 2.606) 2.982 1.932 ( -1.915 3.317 0.333) 3.845 2.021 ( 0.128 -0.222 -0.024) 0.257 4.993 ( -1.030 1.785 0.326) 2.087 5.119 ( 0.186 -0.323 0.302) 0.480 5.144 ( 0.876 -1.516 -0.306) 1.778 5.153 ( 0.475 -0.822 -0.508) 1.077 14.261 ( 0.116 -0.200 0.275) 0.359 14.303 ( -0.308 0.534 0.367) 0.717 14.333 ( 0.354 -0.613 0.049) 0.709 14.348 ( 0.551 -0.954 -1.564) 1.913 14.434 ( 0.821 -1.422 2.935) 3.363 14.849 ( -1.105 1.914 -1.441) 2.638 14.874 ( -1.871 3.241 -2.610) 4.562 14.982 ( 1.187 -2.056 -2.832) 3.695 16.010 ( -0.871 1.509 3.795) 4.176 16.112 ( 0.880 -1.524 2.283) 2.882 18.265 ( -0.551 0.955 -3.359) 3.535 18.359 ( 1.043 -1.806 -3.612) 4.170 22.917 ( 0.097 -0.168 -0.139) 0.239 22.919 ( 0.122 -0.212 -0.142) 0.283 25.730 ( -1.781 3.086 8.367) 9.094 25.978 ( 2.386 -4.132 5.093) 6.979 28.846 ( -3.909 6.771 2.300) 8.149 29.150 ( -1.457 2.524 0.167) 2.919 29.196 ( 1.740 -3.013 3.583) 4.995 30.202 ( 2.753 -4.769 -5.907) 8.075 ======================= Grid point 144 (28/70) ======================= q-point: ( 0.30 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.330 0.571 3.688) 3.746 0.894 ( 2.603 4.508 5.448) 7.535 0.994 ( -1.325 -2.295 5.050) 5.703 1.214 ( 2.236 3.872 -1.672) 4.774 1.253 ( -0.316 -0.547 -2.031) 2.127 1.315 ( -1.054 -1.825 -2.689) 3.416 1.425 ( 0.174 0.301 -1.607) 1.644 1.478 ( -0.059 -0.103 2.721) 2.724 1.530 ( 0.677 1.172 2.182) 2.568 1.573 ( -0.200 -0.346 1.867) 1.909 1.980 ( 0.999 1.731 -0.091) 2.001 2.007 ( 0.280 0.485 0.042) 0.561 5.018 ( 0.660 1.143 0.049) 1.320 5.102 ( 0.898 1.556 0.254) 1.815 5.136 ( -0.760 -1.317 -0.307) 1.551 5.143 ( -1.235 -2.139 -0.172) 2.476 14.259 ( -0.066 -0.115 0.260) 0.292 14.311 ( 0.268 0.465 0.283) 0.607 14.325 ( -0.292 -0.505 0.217) 0.622 14.335 ( -0.349 -0.605 -1.246) 1.429 14.422 ( -0.208 -0.360 2.748) 2.779 14.872 ( 1.409 2.441 -1.839) 3.366 14.925 ( 0.407 0.705 -2.215) 2.360 14.941 ( -0.957 -1.658 -2.932) 3.501 16.030 ( 1.314 2.276 3.496) 4.374 16.091 ( -1.375 -2.382 2.520) 3.730 18.278 ( 1.107 1.918 -3.382) 4.043 18.338 ( -1.585 -2.745 -3.531) 4.745 22.915 ( -0.051 -0.088 -0.132) 0.167 22.917 ( -0.123 -0.213 -0.142) 0.284 25.772 ( 3.107 5.381 7.466) 9.713 25.926 ( -3.710 -6.425 5.417) 9.187 28.943 ( 1.612 2.792 3.154) 4.510 29.116 ( 2.580 4.468 1.823) 5.472 29.205 ( -1.887 -3.268 1.825) 4.191 30.146 ( -1.519 -2.631 -6.376) 7.063 ======================= Grid point 218 (29/70) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( -0.000 -0.000 7.876) 7.876 0.337 ( -0.000 0.000 7.876) 7.876 0.718 ( 0.000 -0.000 -2.364) 2.364 0.718 ( 0.000 0.000 -2.364) 2.364 0.777 ( 0.000 0.000 16.815) 16.815 1.399 ( -0.000 0.000 -0.181) 0.181 1.426 ( 0.000 0.000 0.529) 0.529 1.460 ( 0.000 0.000 1.307) 1.307 1.460 ( 0.000 0.000 1.307) 1.307 1.465 ( 0.000 0.000 -0.242) 0.242 1.646 ( -0.000 0.000 -1.760) 1.760 1.646 ( 0.000 0.000 -1.760) 1.760 5.013 ( -0.000 0.000 3.158) 3.158 5.013 ( 0.000 -0.000 3.158) 3.158 5.314 ( 0.000 -0.000 -3.068) 3.068 5.314 ( 0.000 0.000 -3.068) 3.068 14.299 ( 0.000 0.000 0.173) 0.173 14.299 ( -0.000 -0.000 0.173) 0.173 14.332 ( -0.000 0.000 -0.354) 0.354 14.332 ( -0.000 -0.000 -0.354) 0.354 14.598 ( 0.000 -0.000 1.321) 1.321 14.598 ( 0.000 0.000 1.321) 1.321 14.724 ( -0.000 0.000 -1.084) 1.084 14.724 ( 0.000 -0.000 -1.084) 1.084 16.355 ( 0.000 0.000 1.565) 1.565 16.465 ( 0.000 0.000 -0.702) 0.702 18.243 ( -0.000 0.000 1.282) 1.282 18.653 ( 0.000 0.000 -7.402) 7.402 22.961 ( -0.000 0.000 -0.130) 0.130 22.963 ( 0.000 0.000 -0.161) 0.161 26.939 ( 0.000 0.000 15.700) 15.700 28.133 ( -0.000 -0.000 -8.423) 8.423 28.776 ( 0.000 0.000 0.743) 0.743 28.776 ( -0.000 0.000 0.743) 0.743 28.859 ( -0.000 0.000 -0.884) 0.884 28.859 ( 0.000 -0.000 -0.884) 0.884 ======================= Grid point 219 (30/70) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 4.608 2.660 6.692) 8.549 0.513 ( 11.181 6.455 4.077) 13.539 0.759 ( 1.541 0.890 6.267) 6.515 0.768 ( 3.746 2.163 -1.604) 4.614 0.773 ( 2.300 1.328 7.885) 8.320 1.275 ( -5.279 -3.048 -2.422) 6.559 1.373 ( -3.302 -1.907 0.476) 3.843 1.443 ( 1.120 0.647 -0.730) 1.485 1.579 ( 5.364 3.097 0.351) 6.204 1.581 ( 5.151 2.974 2.606) 6.494 1.655 ( 0.813 0.470 -0.585) 1.107 1.657 ( 1.260 0.728 -0.666) 1.600 5.007 ( -0.441 -0.255 3.054) 3.097 5.018 ( 0.510 0.294 3.010) 3.067 5.300 ( -1.131 -0.653 -2.991) 3.264 5.305 ( -0.696 -0.402 -2.947) 3.055 14.296 ( -0.209 -0.121 0.230) 0.334 14.300 ( 0.066 0.038 0.239) 0.251 14.333 ( 0.112 0.065 -0.447) 0.465 14.343 ( 0.664 0.383 -0.410) 0.869 14.592 ( -0.389 -0.225 1.496) 1.562 14.632 ( 2.438 1.408 -0.963) 2.975 14.731 ( 0.537 0.310 -1.218) 1.367 14.733 ( 0.971 0.560 -1.323) 1.734 16.341 ( -1.203 -0.695 1.489) 2.036 16.368 ( -6.968 -4.023 3.444) 8.752 18.208 ( -2.313 -1.336 1.130) 2.900 18.621 ( -2.626 -1.516 -7.337) 7.939 22.957 ( -0.360 -0.208 -0.126) 0.434 22.959 ( -0.311 -0.179 -0.165) 0.395 26.860 ( -6.296 -3.635 13.535) 15.364 27.179 ( -44.721 -25.820 23.137) 56.586 28.760 ( -1.039 -0.600 1.153) 1.664 28.851 ( 6.025 3.478 2.430) 7.369 28.884 ( 1.808 1.044 -1.308) 2.463 29.560 ( 27.789 16.044 -20.364) 38.004 ======================= Grid point 220 (31/70) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 7.582 4.377 4.946) 10.055 0.726 ( 5.743 3.316 5.265) 8.467 0.771 ( 2.195 1.267 8.022) 8.413 0.871 ( 4.671 2.697 -0.541) 5.420 0.961 ( 11.465 6.619 1.178) 13.290 1.194 ( -1.420 -0.820 -4.764) 5.038 1.302 ( -2.773 -1.601 0.372) 3.223 1.459 ( -0.179 -0.103 -3.366) 3.372 1.638 ( -0.133 -0.077 1.775) 1.781 1.686 ( 3.637 2.100 1.270) 4.388 1.703 ( 2.668 1.540 3.206) 4.446 1.740 ( 5.693 3.287 0.387) 6.585 4.994 ( -0.637 -0.368 2.745) 2.842 5.038 ( 1.129 0.652 2.503) 2.822 5.262 ( -1.989 -1.149 -2.753) 3.586 5.282 ( -1.301 -0.751 -2.549) 2.959 14.290 ( -0.288 -0.166 0.335) 0.473 14.302 ( 0.068 0.039 0.396) 0.404 14.336 ( 0.115 0.066 -0.647) 0.660 14.353 ( 0.150 0.087 -0.104) 0.202 14.582 ( -0.426 -0.246 1.867) 1.930 14.678 ( 1.130 0.652 -2.197) 2.555 14.746 ( 0.694 0.401 -1.487) 1.689 14.785 ( 3.375 1.948 -3.657) 5.344 16.205 ( -5.851 -3.378 7.301) 9.947 16.302 ( -1.949 -1.125 1.401) 2.651 18.162 ( -1.305 -0.753 -0.410) 1.561 18.538 ( -4.181 -2.414 -7.067) 8.559 22.946 ( -0.560 -0.323 -0.125) 0.658 22.949 ( -0.513 -0.296 -0.182) 0.620 26.386 ( -22.779 -13.151 28.501) 38.784 26.671 ( -9.177 -5.298 9.555) 14.269 28.737 ( -0.795 -0.459 1.822) 2.041 28.931 ( 2.043 1.180 -2.017) 3.104 29.028 ( 8.315 4.800 5.396) 11.013 29.993 ( 10.798 6.234 -17.930) 21.839 ======================= Grid point 221 (32/70) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 7.608 4.392 3.851) 9.592 0.811 ( 3.555 2.053 8.292) 9.252 0.894 ( 6.626 3.826 3.790) 8.538 0.977 ( 4.188 2.418 -0.161) 4.839 1.192 ( 1.769 1.021 -4.920) 5.327 1.240 ( -2.468 -1.425 0.387) 2.876 1.242 ( 10.331 5.964 0.436) 11.937 1.432 ( -1.926 -1.112 -4.436) 4.962 1.608 ( -2.306 -1.332 2.822) 3.880 1.738 ( 0.163 0.094 3.438) 3.443 1.778 ( 3.995 2.306 2.338) 5.171 1.875 ( 5.320 3.071 -0.091) 6.144 4.980 ( -0.476 -0.275 2.261) 2.327 5.070 ( 1.582 0.914 1.767) 2.542 5.211 ( -2.263 -1.306 -2.356) 3.518 5.246 ( -1.693 -0.978 -1.912) 2.735 14.284 ( -0.256 -0.148 0.419) 0.513 14.302 ( -0.010 -0.006 0.568) 0.568 14.338 ( 0.064 0.037 -0.849) 0.852 14.352 ( -0.170 -0.098 -0.105) 0.222 14.574 ( -0.261 -0.151 2.217) 2.237 14.695 ( 0.483 0.279 -1.623) 1.716 14.761 ( 0.566 0.327 -1.717) 1.837 14.866 ( 3.109 1.795 -5.235) 6.348 16.109 ( -2.422 -1.398 7.260) 7.780 16.254 ( -2.084 -1.203 1.559) 2.867 18.148 ( 0.021 0.012 -2.105) 2.105 18.435 ( -4.310 -2.489 -6.530) 8.211 22.932 ( -0.527 -0.305 -0.142) 0.625 22.937 ( -0.537 -0.310 -0.205) 0.653 26.035 ( -8.523 -4.920 21.970) 24.074 26.452 ( -8.978 -5.184 6.768) 12.381 28.723 ( -0.408 -0.236 2.379) 2.425 28.976 ( 1.661 0.959 -2.622) 3.248 29.217 ( 7.262 4.193 7.345) 11.147 30.147 ( 3.436 1.984 -12.745) 13.348 ======================= Grid point 222 (33/70) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 5.356 3.092 3.317) 7.018 0.898 ( 3.297 1.903 7.269) 8.205 1.058 ( 6.796 3.924 4.032) 8.823 1.062 ( 2.805 1.620 -0.276) 3.251 1.188 ( -1.830 -1.057 0.496) 2.171 1.221 ( 0.776 0.448 -2.448) 2.607 1.378 ( -2.340 -1.351 -4.540) 5.284 1.451 ( 5.712 3.298 1.538) 6.773 1.544 ( -1.655 -0.956 1.805) 2.629 1.712 ( -2.303 -1.330 2.291) 3.511 1.859 ( 2.569 1.483 2.454) 3.849 1.977 ( 3.088 1.783 -0.341) 3.582 4.973 ( -0.135 -0.078 1.732) 1.739 5.110 ( 1.781 1.028 0.951) 2.266 5.163 ( -1.619 -0.934 -1.899) 2.664 5.204 ( -1.836 -1.060 -1.146) 2.410 14.279 ( -0.148 -0.085 0.466) 0.496 14.302 ( -0.037 -0.021 0.689) 0.691 14.339 ( 0.021 0.012 -0.991) 0.992 14.347 ( -0.181 -0.104 -0.365) 0.420 14.570 ( -0.100 -0.058 2.440) 2.443 14.704 ( 0.293 0.169 -1.270) 1.314 14.772 ( 0.306 0.177 -1.850) 1.883 14.923 ( 1.626 0.939 -5.157) 5.488 16.080 ( -0.295 -0.170 6.058) 6.067 16.209 ( -1.542 -0.890 2.015) 2.689 18.159 ( 0.776 0.448 -3.214) 3.337 18.345 ( -3.109 -1.795 -5.870) 6.881 22.922 ( -0.302 -0.175 -0.174) 0.390 22.926 ( -0.353 -0.204 -0.215) 0.461 25.927 ( -1.594 -0.920 15.869) 15.976 26.266 ( -6.269 -3.620 5.924) 9.354 28.717 ( -0.145 -0.084 2.728) 2.733 29.007 ( 0.922 0.532 -3.010) 3.193 29.355 ( 4.173 2.410 8.140) 9.460 30.191 ( 0.768 0.443 -9.619) 9.660 ======================= Grid point 223 (34/70) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.000 0.000 7.162) 7.162 0.953 ( 0.000 0.000 3.249) 3.249 1.095 ( -0.000 -0.000 -0.315) 0.315 1.162 ( 0.000 0.000 2.003) 2.003 1.166 ( 0.000 0.000 0.539) 0.539 1.224 ( -0.000 -0.000 1.356) 1.356 1.344 ( 0.000 0.000 -4.668) 4.668 1.456 ( 0.000 0.000 3.894) 3.894 1.608 ( 0.000 0.000 -1.465) 1.465 1.647 ( 0.000 0.000 1.999) 1.999 1.890 ( 0.000 0.000 2.439) 2.439 2.014 ( 0.000 0.000 -0.414) 0.414 4.972 ( 0.000 0.000 1.473) 1.473 5.143 ( 0.000 0.000 -1.667) 1.667 5.145 ( 0.000 0.000 0.507) 0.507 5.169 ( -0.000 -0.000 -0.716) 0.716 14.277 ( 0.000 0.000 0.481) 0.481 14.301 ( 0.000 0.000 0.736) 0.736 14.339 ( 0.000 0.000 -1.042) 1.042 14.345 ( 0.000 0.000 -0.510) 0.510 14.569 ( 0.000 0.000 2.514) 2.514 14.707 ( -0.000 -0.000 -1.139) 1.139 14.775 ( 0.000 0.000 -1.891) 1.891 14.942 ( 0.000 0.000 -4.963) 4.963 16.080 ( 0.000 0.000 5.409) 5.409 16.189 ( 0.000 0.000 2.342) 2.342 18.172 ( 0.000 0.000 -3.661) 3.661 18.304 ( 0.000 0.000 -5.506) 5.506 22.919 ( 0.000 0.000 -0.195) 0.195 22.921 ( 0.000 0.000 -0.212) 0.212 25.918 ( 0.000 0.000 13.345) 13.345 26.185 ( -0.000 -0.000 6.092) 6.092 28.715 ( 0.000 0.000 2.846) 2.846 29.018 ( 0.000 0.000 -3.143) 3.143 29.405 ( 0.000 0.000 8.318) 8.318 30.198 ( 0.000 0.000 -8.617) 8.617 ======================= Grid point 230 (35/70) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 4.117 7.131 5.958) 10.164 0.689 ( 4.728 8.190 2.791) 9.860 0.764 ( 0.629 1.089 9.615) 9.697 0.812 ( 2.077 3.597 0.954) 4.262 0.911 ( 5.745 9.951 0.585) 11.506 1.198 ( -1.770 -3.066 -3.981) 5.328 1.339 ( -0.847 -1.468 -0.264) 1.715 1.454 ( 0.154 0.267 -2.139) 2.161 1.632 ( 0.852 1.476 2.071) 2.682 1.659 ( 0.361 0.626 0.935) 1.182 1.678 ( 2.979 5.159 0.107) 5.959 1.717 ( 2.706 4.687 2.121) 5.813 5.001 ( -0.204 -0.353 2.731) 2.761 5.027 ( 0.398 0.689 2.790) 2.901 5.275 ( -1.017 -1.762 -2.824) 3.481 5.289 ( -0.695 -1.204 -2.692) 3.030 14.293 ( -0.161 -0.279 0.308) 0.445 14.300 ( 0.039 0.067 0.344) 0.353 14.335 ( 0.060 0.103 -0.627) 0.638 14.351 ( 0.158 0.274 -0.134) 0.343 14.579 ( -0.557 -0.965 1.890) 2.194 14.680 ( 1.413 2.447 -2.594) 3.836 14.746 ( 0.684 1.184 -1.354) 1.925 14.757 ( 1.217 2.107 -2.717) 3.647 16.245 ( -3.830 -6.634 6.735) 10.200 16.314 ( -1.046 -1.812 1.410) 2.523 18.172 ( -0.978 -1.694 0.089) 1.958 18.564 ( -2.261 -3.916 -7.164) 8.472 22.949 ( -0.309 -0.535 -0.122) 0.630 22.953 ( -0.277 -0.479 -0.176) 0.581 26.546 ( -16.353 -28.325 29.154) 43.814 26.727 ( -5.077 -8.793 10.573) 14.658 28.804 ( 0.936 1.622 0.761) 2.022 28.820 ( 0.369 0.639 1.694) 1.848 29.021 ( 4.394 7.610 2.114) 9.038 29.909 ( 7.918 13.714 -19.437) 25.072 ======================= Grid point 231 (36/70) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 5.684 6.358 5.126) 9.950 0.777 ( 2.420 2.004 8.875) 9.415 0.857 ( 3.437 6.401 1.352) 7.390 0.912 ( 5.176 2.301 0.501) 5.686 1.140 ( 7.091 8.573 0.478) 11.135 1.179 ( 1.642 0.744 -3.816) 4.220 1.312 ( -2.402 2.304 -0.926) 3.454 1.442 ( -0.852 -1.529 -3.587) 3.992 1.633 ( -1.733 -0.295 2.666) 3.193 1.680 ( 2.890 -1.553 3.149) 4.548 1.782 ( 2.014 4.902 1.101) 5.413 1.825 ( 4.282 4.298 1.221) 6.189 4.992 ( -0.680 0.163 2.290) 2.394 5.049 ( 1.347 0.540 2.209) 2.643 5.231 ( -1.737 -1.863 -2.479) 3.555 5.258 ( -1.172 -1.546 -2.187) 2.923 14.286 ( -0.248 -0.314 0.404) 0.569 14.302 ( 0.073 0.090 0.471) 0.485 14.336 ( 0.038 -0.093 -0.877) 0.883 14.352 ( -0.066 -0.164 0.073) 0.191 14.559 ( -0.049 -1.656 2.443) 2.952 14.713 ( 0.048 2.065 -1.991) 2.869 14.768 ( -0.084 1.962 -1.822) 2.679 14.824 ( 3.384 1.734 -4.936) 6.230 16.134 ( -2.701 -3.023 7.527) 8.549 16.271 ( -1.597 -1.877 1.471) 2.870 18.149 ( -0.305 -0.359 -1.565) 1.635 18.471 ( -3.348 -3.933 -6.738) 8.490 22.937 ( -0.428 -0.531 -0.128) 0.694 22.941 ( -0.419 -0.509 -0.198) 0.688 26.121 ( -9.438 -11.095 24.451) 28.461 26.526 ( -7.073 -8.374 7.486) 13.274 28.783 ( -3.543 4.410 2.020) 6.007 28.910 ( 6.153 -0.960 0.054) 6.228 29.173 ( 4.142 6.930 4.791) 9.388 30.092 ( 4.199 2.741 -14.570) 15.408 ======================= Grid point 232 (37/70) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 4.175 2.013 4.606) 6.535 0.876 ( 5.244 4.269 6.303) 9.244 0.992 ( 5.144 5.089 3.608) 8.085 1.021 ( 4.188 2.638 -0.465) 4.971 1.203 ( 0.353 1.990 -1.361) 2.437 1.256 ( -1.591 1.460 -1.156) 2.449 1.393 ( 1.037 2.359 -2.324) 3.470 1.399 ( 2.711 2.963 -1.921) 4.452 1.577 ( -3.236 -1.642 3.265) 4.882 1.700 ( 1.431 -2.645 3.278) 4.448 1.853 ( 1.089 3.901 1.584) 4.349 1.938 ( 3.868 2.835 0.009) 4.796 4.984 ( -0.658 0.598 1.800) 2.007 5.084 ( 1.926 0.483 1.388) 2.423 5.181 ( -1.752 -1.549 -2.005) 3.080 5.218 ( -1.412 -1.739 -1.486) 2.688 14.279 ( -0.139 -0.345 0.450) 0.584 14.304 ( -0.054 0.205 0.592) 0.629 14.335 ( 0.118 -0.383 -1.077) 1.149 14.348 ( -0.125 -0.317 -0.058) 0.346 14.545 ( 0.612 -2.081 2.869) 3.597 14.733 ( -0.462 2.661 -1.738) 3.212 14.782 ( -0.597 1.794 -2.073) 2.806 14.892 ( 2.695 0.660 -5.145) 5.845 16.088 ( -0.798 -0.485 6.503) 6.570 16.224 ( -1.543 -1.652 1.845) 2.918 18.152 ( 0.499 0.482 -2.856) 2.939 18.375 ( -3.109 -3.263 -6.100) 7.585 22.925 ( -0.320 -0.414 -0.152) 0.545 22.929 ( -0.363 -0.436 -0.213) 0.606 25.949 ( -2.914 -3.057 17.764) 18.259 26.326 ( -6.331 -6.871 5.979) 11.093 28.773 ( -3.028 4.822 2.715) 6.309 28.999 ( 3.053 2.032 -1.371) 3.915 29.297 ( 4.070 2.780 6.784) 8.386 30.146 ( 2.391 -2.222 -10.854) 11.334 ======================= Grid point 233 (38/70) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 2.633 -1.712 3.909) 5.014 1.003 ( 2.606 4.281 6.551) 8.248 1.095 ( 1.712 1.764 0.696) 2.555 1.134 ( 4.283 3.070 2.279) 5.741 1.200 ( -2.462 1.989 -0.139) 3.168 1.242 ( -1.215 0.601 -0.098) 1.360 1.342 ( -1.198 -1.178 -4.209) 4.532 1.480 ( -2.843 -0.094 4.226) 5.094 1.564 ( 4.159 1.825 -1.035) 4.659 1.675 ( -1.577 -1.522 2.045) 2.997 1.896 ( 0.192 1.975 1.803) 2.681 2.007 ( 1.454 1.073 -0.400) 1.851 4.981 ( -0.508 0.855 1.381) 1.702 5.124 ( 1.929 0.313 0.509) 2.020 5.146 ( -0.601 -0.655 -1.534) 1.773 5.174 ( -1.345 -1.749 -0.733) 2.325 14.274 ( 0.053 -0.311 0.459) 0.557 14.305 ( -0.164 0.314 0.676) 0.763 14.333 ( 0.268 -0.565 -1.200) 1.353 14.343 ( 0.020 -0.289 -0.235) 0.373 14.538 ( 1.094 -2.212 3.088) 3.953 14.749 ( -1.363 3.358 -1.748) 4.024 14.785 ( -0.625 1.055 -2.069) 2.405 14.929 ( 1.261 -0.352 -4.797) 4.972 16.084 ( -0.099 0.526 5.424) 5.450 16.189 ( -0.593 -1.086 2.373) 2.676 18.171 ( 0.541 0.706 -3.621) 3.729 18.306 ( -1.295 -1.986 -5.507) 5.996 22.918 ( -0.060 -0.232 -0.182) 0.301 22.921 ( -0.100 -0.268 -0.211) 0.356 25.918 ( 0.009 0.139 13.339) 13.340 26.184 ( -2.378 -4.257 6.024) 7.750 28.771 ( -2.994 5.165 3.094) 6.724 29.051 ( -0.697 3.962 -2.249) 4.609 29.367 ( 2.906 -1.533 7.736) 8.405 30.152 ( 2.345 -4.134 -9.068) 10.238 ======================= Grid point 241 (39/70) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 2.950 5.109 4.739) 7.568 0.833 ( 2.145 3.715 6.731) 7.982 0.978 ( 2.651 4.592 2.552) 5.885 0.991 ( 3.456 5.987 -0.521) 6.932 1.219 ( 1.902 3.295 -2.131) 4.361 1.265 ( 1.409 2.441 -0.222) 2.827 1.396 ( -1.661 -2.877 -3.244) 4.643 1.404 ( 3.682 6.377 -1.142) 7.452 1.628 ( -0.900 -1.559 3.296) 3.755 1.635 ( -0.783 -1.356 4.042) 4.335 1.876 ( 2.125 3.680 0.096) 4.251 1.909 ( 2.354 4.076 1.152) 4.846 4.997 ( 0.147 0.255 1.644) 1.670 5.065 ( 0.615 1.065 1.734) 2.126 5.189 ( -1.222 -2.117 -1.998) 3.157 5.221 ( -1.171 -2.027 -1.647) 2.862 14.278 ( -0.228 -0.395 0.442) 0.635 14.306 ( 0.122 0.212 0.508) 0.564 14.331 ( -0.214 -0.371 -1.146) 1.223 14.347 ( -0.199 -0.344 0.177) 0.435 14.527 ( -0.762 -1.321 3.224) 3.567 14.749 ( 0.921 1.596 -1.817) 2.588 14.816 ( 1.121 1.942 -2.069) 3.051 14.856 ( 0.940 1.628 -5.539) 5.849 16.093 ( -0.558 -0.966 6.657) 6.749 16.229 ( -1.222 -2.117 1.801) 3.036 18.151 ( 0.287 0.497 -2.706) 2.767 18.386 ( -2.422 -4.195 -6.175) 7.848 22.925 ( -0.302 -0.523 -0.137) 0.620 22.930 ( -0.319 -0.552 -0.212) 0.672 25.961 ( -2.676 -4.636 18.453) 19.213 26.347 ( -5.086 -8.810 6.012) 11.817 28.877 ( 1.483 2.568 2.518) 3.890 28.932 ( 2.791 4.834 1.201) 5.709 29.282 ( 2.058 3.564 4.856) 6.365 30.104 ( -0.678 -1.174 -11.642) 11.721 ======================= Grid point 242 (40/70) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -0.131 2.947 4.035) 4.998 0.946 ( 6.253 2.486 5.590) 8.748 1.075 ( 2.847 3.380 3.220) 5.468 1.106 ( 3.186 4.565 -0.191) 5.570 1.262 ( -0.817 0.687 0.348) 1.123 1.268 ( -2.360 0.208 -1.335) 2.719 1.354 ( 0.106 0.178 -3.194) 3.201 1.518 ( 2.905 2.511 -0.543) 3.878 1.556 ( -4.748 0.911 4.075) 6.323 1.645 ( 2.503 -2.460 3.184) 4.739 1.926 ( -0.132 3.110 0.365) 3.134 1.985 ( 2.424 1.657 -0.093) 2.937 5.002 ( -0.378 1.107 1.123) 1.621 5.093 ( 1.638 0.512 0.922) 1.948 5.150 ( -0.988 -1.439 -1.429) 2.256 5.178 ( -1.256 -2.089 -0.947) 2.615 14.271 ( -0.095 -0.352 0.420) 0.556 14.310 ( 0.027 0.366 0.540) 0.653 14.323 ( -0.016 -0.690 -1.216) 1.398 14.340 ( -0.103 -0.446 0.137) 0.478 14.507 ( 0.098 -1.417 3.653) 3.920 14.782 ( 0.626 2.164 -2.101) 3.081 14.831 ( -1.781 2.586 -2.784) 4.196 14.892 ( 2.159 -0.594 -4.489) 5.017 16.091 ( 0.150 0.712 5.449) 5.497 16.188 ( -1.015 -1.809 2.419) 3.187 18.169 ( 0.721 1.114 -3.558) 3.798 18.308 ( -1.930 -3.193 -5.509) 6.653 22.917 ( -0.150 -0.341 -0.160) 0.405 22.920 ( -0.203 -0.409 -0.211) 0.503 25.920 ( 0.070 0.197 13.331) 13.332 26.183 ( -3.900 -6.840 5.915) 9.848 28.902 ( -3.279 7.225 3.560) 8.696 29.066 ( 5.147 4.360 0.966) 6.814 29.315 ( 0.315 -1.122 5.272) 5.400 30.066 ( 0.633 -5.108 -10.111) 11.346 ======================= Grid point 243 (41/70) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -1.054 1.826 3.708) 4.265 1.044 ( 0.257 -0.445 7.148) 7.166 1.113 ( 0.272 -0.472 3.137) 3.184 1.174 ( -0.434 0.752 -0.655) 1.088 1.216 ( 0.757 -1.311 -1.120) 1.883 1.247 ( -1.241 2.149 -1.749) 3.036 1.375 ( -1.650 2.859 -1.014) 3.453 1.497 ( -1.192 2.064 3.971) 4.631 1.564 ( 0.548 -0.949 -0.134) 1.104 1.658 ( 0.640 -1.109 2.411) 2.730 1.940 ( -1.336 2.314 0.468) 2.712 2.016 ( 0.152 -0.264 -0.523) 0.605 5.005 ( -0.765 1.326 0.876) 1.764 5.123 ( 0.295 -0.510 -0.200) 0.622 5.137 ( 0.690 -1.194 -0.347) 1.422 5.139 ( 0.274 -0.474 -0.683) 0.875 14.268 ( 0.138 -0.240 0.400) 0.486 14.313 ( -0.242 0.419 0.580) 0.756 14.319 ( 0.401 -0.694 -1.212) 1.453 14.336 ( 0.225 -0.390 0.084) 0.459 14.501 ( 0.716 -1.240 3.763) 4.026 14.809 ( -0.804 1.393 -2.535) 3.003 14.818 ( -1.650 2.858 -2.624) 4.216 14.910 ( 0.857 -1.485 -4.105) 4.449 16.100 ( -0.538 0.931 4.765) 4.885 16.166 ( 0.614 -1.064 2.886) 3.136 18.187 ( -0.466 0.806 -3.980) 4.087 18.268 ( 0.906 -1.569 -5.106) 5.418 22.914 ( 0.092 -0.160 -0.179) 0.257 22.916 ( 0.119 -0.206 -0.201) 0.312 25.934 ( -0.712 1.233 10.956) 11.048 26.101 ( 2.072 -3.589 6.494) 7.703 28.911 ( -4.544 7.871 4.058) 9.953 29.151 ( -2.670 4.625 -0.234) 5.345 29.297 ( 2.653 -4.596 6.443) 8.347 30.042 ( 3.296 -5.709 -9.705) 11.732 ======================= Grid point 253 (42/70) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.931 1.612 4.586) 4.950 1.008 ( 2.400 4.157 4.905) 6.862 1.104 ( -1.094 -1.895 5.116) 5.564 1.182 ( 1.479 2.561 -1.062) 3.142 1.208 ( -1.067 -1.848 -2.261) 3.108 1.272 ( -0.401 -0.694 -1.762) 1.936 1.406 ( 1.415 2.451 0.164) 2.835 1.518 ( -0.322 -0.558 1.072) 1.251 1.584 ( 0.200 0.346 3.180) 3.205 1.618 ( -0.093 -0.162 2.566) 2.573 1.976 ( 0.936 1.621 -0.360) 1.906 2.003 ( 0.090 0.156 -0.444) 0.479 5.023 ( 0.425 0.736 0.496) 0.985 5.108 ( 0.553 0.957 0.253) 1.134 5.126 ( -0.462 -0.800 -0.753) 1.192 5.138 ( -0.953 -1.651 -0.334) 1.935 14.266 ( -0.083 -0.143 0.365) 0.400 14.311 ( -0.197 -0.342 -1.062) 1.133 14.319 ( 0.223 0.386 0.441) 0.627 14.330 ( -0.249 -0.431 0.296) 0.579 14.489 ( -0.252 -0.437 3.903) 3.935 14.824 ( 1.056 1.829 -2.891) 3.580 14.871 ( -0.333 -0.577 -3.752) 3.810 14.871 ( 0.178 0.309 -2.883) 2.905 16.113 ( 0.755 1.308 4.385) 4.638 16.152 ( -0.929 -1.608 3.231) 3.726 18.198 ( 0.947 1.640 -4.171) 4.580 18.249 ( -1.386 -2.401 -4.881) 5.614 22.912 ( -0.058 -0.100 -0.175) 0.209 22.913 ( -0.116 -0.200 -0.196) 0.303 25.953 ( 1.612 2.792 9.760) 10.279 26.057 ( -2.935 -5.083 6.979) 9.119 29.032 ( 2.499 4.328 5.575) 7.487 29.163 ( 2.794 4.840 2.591) 6.160 29.258 ( -2.398 -4.153 3.449) 5.907 29.971 ( -1.783 -3.089 -10.655) 11.236 ======================= Grid point 327 (43/70) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -0.000 0.000 6.429) 6.429 0.481 ( -0.000 0.000 6.429) 6.429 0.665 ( 0.000 0.000 -3.088) 3.088 0.665 ( 0.000 0.000 -3.088) 3.088 1.069 ( 0.000 0.000 12.404) 12.404 1.370 ( 0.000 0.000 -3.051) 3.051 1.438 ( 0.000 0.000 0.602) 0.602 1.459 ( 0.000 -0.000 -0.399) 0.399 1.494 ( 0.000 0.000 2.181) 2.181 1.494 ( 0.000 0.000 2.181) 2.181 1.601 ( -0.000 0.000 -2.651) 2.651 1.601 ( -0.000 -0.000 -2.651) 2.651 5.084 ( 0.000 -0.000 3.886) 3.886 5.084 ( 0.000 -0.000 3.886) 3.886 5.244 ( 0.000 -0.000 -3.846) 3.846 5.244 ( -0.000 -0.000 -3.846) 3.846 14.304 ( 0.000 0.000 0.351) 0.351 14.304 ( 0.000 -0.000 0.351) 0.351 14.323 ( 0.000 -0.000 -0.497) 0.497 14.323 ( -0.000 0.000 -0.497) 0.497 14.628 ( 0.000 0.000 1.723) 1.723 14.628 ( -0.000 0.000 1.723) 1.723 14.698 ( -0.000 -0.000 -1.537) 1.537 14.698 ( -0.000 0.000 -1.537) 1.537 16.389 ( 0.000 0.000 1.716) 1.716 16.447 ( -0.000 0.000 -1.114) 1.114 18.286 ( 0.000 0.000 3.147) 3.147 18.502 ( 0.000 -0.000 -7.373) 7.373 22.959 ( -0.000 -0.000 -0.078) 0.078 22.960 ( -0.000 -0.000 -0.127) 0.127 27.280 ( 0.000 0.000 17.876) 17.876 27.921 ( 0.000 0.000 -12.834) 12.834 28.794 ( -0.000 -0.000 1.014) 1.014 28.794 ( 0.000 0.000 1.014) 1.014 28.838 ( 0.000 0.000 -1.113) 1.113 28.838 ( 0.000 0.000 -1.113) 1.113 ======================= Grid point 328 (44/70) ======================= q-point: ( 0.10 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 3.960 2.286 6.638) 8.060 0.600 ( 8.383 4.840 4.440) 10.650 0.724 ( 4.440 2.563 -2.949) 5.914 0.739 ( 6.266 3.618 -2.067) 7.525 1.017 ( -3.639 -2.101 10.061) 10.903 1.232 ( -6.786 -3.918 -2.293) 8.164 1.386 ( -3.295 -1.902 0.836) 3.896 1.426 ( -0.969 -0.560 -0.970) 1.481 1.591 ( 5.083 2.935 0.800) 5.924 1.616 ( 5.053 2.917 1.010) 5.922 1.637 ( 3.032 1.751 -1.249) 3.717 1.644 ( 3.674 2.121 -0.521) 4.275 5.076 ( -0.626 -0.361 3.775) 3.844 5.086 ( 0.212 0.122 3.704) 3.712 5.232 ( -0.982 -0.567 -3.750) 3.917 5.239 ( -0.437 -0.252 -3.672) 3.706 14.303 ( -0.134 -0.077 0.394) 0.423 14.307 ( 0.185 0.107 0.452) 0.500 14.323 ( -0.004 -0.002 -0.554) 0.554 14.331 ( 0.594 0.343 -0.686) 0.970 14.627 ( -0.130 -0.075 1.884) 1.890 14.639 ( 0.819 0.473 1.215) 1.540 14.702 ( 0.323 0.187 -1.680) 1.721 14.703 ( 0.568 0.328 -1.624) 1.751 16.371 ( -1.443 -0.833 1.443) 2.204 16.401 ( -3.615 -2.087 0.383) 4.191 18.251 ( -2.614 -1.509 3.255) 4.439 18.471 ( -2.545 -1.469 -7.384) 7.947 22.955 ( -0.351 -0.203 -0.069) 0.411 22.956 ( -0.321 -0.185 -0.135) 0.395 27.138 ( -10.713 -6.185 13.489) 18.302 27.418 ( -29.507 -17.036 3.158) 34.218 28.787 ( -0.396 -0.228 1.551) 1.617 28.854 ( 1.143 0.660 -1.660) 2.121 28.918 ( 9.359 5.404 4.450) 11.688 29.237 ( 21.596 12.469 -12.692) 27.981 ======================= Grid point 329 (45/70) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 6.581 3.800 6.230) 9.827 0.801 ( 8.096 4.674 4.069) 10.195 0.844 ( 5.328 3.076 -2.366) 6.592 0.930 ( 2.377 1.372 3.416) 4.381 0.960 ( 6.197 3.578 1.314) 7.276 1.120 ( -1.996 -1.152 -3.074) 3.842 1.314 ( -2.812 -1.624 0.949) 3.383 1.394 ( -1.696 -0.979 -2.992) 3.576 1.681 ( 1.343 0.775 2.568) 3.000 1.709 ( 4.819 2.782 1.071) 5.667 1.741 ( 5.430 3.135 -0.317) 6.278 1.744 ( 3.258 1.881 0.724) 3.831 5.056 ( -0.998 -0.576 3.446) 3.633 5.095 ( 0.515 0.297 3.121) 3.177 5.200 ( -1.687 -0.974 -3.460) 3.971 5.224 ( -0.779 -0.450 -3.146) 3.272 14.298 ( -0.204 -0.118 0.485) 0.539 14.312 ( 0.199 0.115 0.624) 0.665 14.322 ( -0.034 -0.020 -0.681) 0.683 14.344 ( 0.328 0.189 -0.762) 0.851 14.624 ( -0.109 -0.063 2.226) 2.230 14.662 ( 1.016 0.587 0.491) 1.272 14.711 ( 0.446 0.258 -1.982) 2.048 14.729 ( 1.700 0.982 -2.343) 3.057 16.302 ( -4.158 -2.400 2.881) 5.599 16.327 ( -2.119 -1.223 0.921) 2.614 18.185 ( -2.623 -1.515 2.645) 4.022 18.393 ( -3.811 -2.200 -7.163) 8.407 22.944 ( -0.560 -0.323 -0.056) 0.649 22.946 ( -0.532 -0.307 -0.155) 0.634 26.793 ( -21.976 -12.688 12.731) 28.390 26.846 ( -12.968 -7.487 7.112) 16.577 28.780 ( -0.161 -0.093 2.434) 2.441 28.885 ( 1.373 0.793 -2.571) 3.020 29.167 ( 10.713 6.185 8.637) 15.087 29.654 ( 13.325 7.693 -15.704) 21.985 ======================= Grid point 330 (46/70) ======================= q-point: ( 0.30 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 6.617 3.820 4.988) 9.125 0.940 ( 2.040 1.178 5.040) 5.563 0.962 ( 4.454 2.571 -1.588) 5.382 0.980 ( 6.995 4.038 4.313) 9.156 1.114 ( 3.282 1.895 -2.572) 4.580 1.221 ( 9.723 5.614 -2.895) 11.595 1.252 ( -2.439 -1.408 0.942) 2.970 1.348 ( -2.219 -1.281 -3.871) 4.642 1.681 ( -1.438 -0.830 4.252) 4.564 1.780 ( -0.212 -0.123 0.590) 0.639 1.819 ( 4.371 2.524 1.776) 5.350 1.869 ( 5.012 2.894 -0.652) 5.824 5.032 ( -0.950 -0.549 2.938) 3.136 5.110 ( 0.788 0.455 2.197) 2.378 5.157 ( -1.848 -1.067 -3.003) 3.684 5.203 ( -0.975 -0.563 -2.312) 2.571 14.294 ( -0.197 -0.114 0.570) 0.614 14.315 ( 0.059 0.034 0.692) 0.696 14.321 ( -0.059 -0.034 -0.810) 0.813 14.345 ( -0.173 -0.100 -0.602) 0.634 14.622 ( -0.023 -0.013 2.545) 2.545 14.684 ( 0.851 0.492 0.642) 1.174 14.721 ( 0.391 0.226 -2.256) 2.301 14.779 ( 2.232 1.289 -3.712) 4.519 16.222 ( -2.518 -1.454 4.074) 5.005 16.278 ( -1.921 -1.109 0.687) 2.322 18.137 ( -1.354 -0.782 1.137) 1.933 18.303 ( -3.629 -2.095 -6.426) 7.672 22.930 ( -0.547 -0.316 -0.061) 0.635 22.933 ( -0.550 -0.318 -0.172) 0.659 26.396 ( -12.052 -6.958 13.470) 19.368 26.562 ( -10.648 -6.148 3.548) 12.797 28.779 ( 0.050 0.029 3.171) 3.172 28.916 ( 1.168 0.674 -3.342) 3.604 29.393 ( 8.132 4.695 10.250) 13.900 29.881 ( 6.455 3.727 -13.540) 15.456 ======================= Grid point 331 (47/70) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 4.675 2.699 3.576) 6.475 1.007 ( 2.884 1.665 4.353) 5.481 1.050 ( 2.888 1.667 -1.077) 3.504 1.120 ( 4.265 2.462 0.419) 4.942 1.201 ( -1.787 -1.032 0.941) 2.268 1.216 ( 5.168 2.984 3.176) 6.760 1.293 ( -2.260 -1.305 -3.819) 4.626 1.430 ( 7.511 4.337 -4.051) 9.573 1.618 ( -3.508 -2.025 5.243) 6.625 1.739 ( -3.032 -1.751 0.205) 3.507 1.904 ( 2.643 1.526 2.059) 3.681 1.965 ( 2.941 1.698 -0.926) 3.520 5.014 ( -0.531 -0.306 2.400) 2.477 5.119 ( -1.261 -0.728 -2.508) 2.900 5.131 ( 0.946 0.546 1.095) 1.547 5.179 ( -1.037 -0.599 -1.277) 1.751 14.290 ( -0.120 -0.069 0.623) 0.639 14.315 ( -0.008 -0.004 0.646) 0.646 14.320 ( -0.047 -0.027 -0.899) 0.900 14.339 ( -0.291 -0.168 -0.508) 0.609 14.622 ( 0.018 0.010 2.745) 2.745 14.701 ( 0.565 0.326 1.087) 1.268 14.729 ( 0.223 0.129 -2.424) 2.437 14.824 ( 1.449 0.836 -4.604) 4.898 16.183 ( -0.848 -0.490 4.055) 4.172 16.241 ( -1.176 -0.679 0.897) 1.627 18.120 ( -0.186 -0.108 -0.448) 0.497 18.230 ( -2.408 -1.390 -5.359) 6.037 22.920 ( -0.328 -0.190 -0.085) 0.389 22.922 ( -0.353 -0.204 -0.177) 0.444 26.205 ( -4.632 -2.674 11.108) 12.328 26.359 ( -6.281 -3.626 2.716) 7.744 28.781 ( 0.090 0.052 3.637) 3.638 28.938 ( 0.666 0.384 -3.835) 3.911 29.541 ( 4.294 2.479 10.325) 11.453 29.981 ( 2.447 1.413 -11.113) 11.466 ======================= Grid point 332 (48/70) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.000 0.000 2.865) 2.865 1.046 ( 0.000 0.000 4.217) 4.217 1.086 ( -0.000 -0.000 -0.720) 0.720 1.170 ( -0.000 -0.000 -1.020) 1.020 1.179 ( 0.000 0.000 0.799) 0.799 1.259 ( 0.000 0.000 -3.625) 3.625 1.302 ( -0.000 -0.000 5.499) 5.499 1.532 ( 0.000 0.000 -3.625) 3.625 1.570 ( 0.000 0.000 4.167) 4.167 1.676 ( 0.000 0.000 0.495) 0.495 1.936 ( 0.000 0.000 2.128) 2.128 2.000 ( 0.000 0.000 -1.018) 1.018 5.008 ( 0.000 0.000 2.146) 2.146 5.103 ( 0.000 0.000 -2.271) 2.271 5.152 ( 0.000 0.000 0.178) 0.178 5.157 ( -0.000 -0.000 -0.382) 0.382 14.288 ( 0.000 0.000 0.641) 0.641 14.315 ( 0.000 0.000 0.614) 0.614 14.319 ( 0.000 0.000 -0.930) 0.930 14.335 ( 0.000 0.000 -0.498) 0.498 14.622 ( 0.000 0.000 2.810) 2.810 14.708 ( -0.000 -0.000 1.289) 1.289 14.731 ( 0.000 0.000 -2.478) 2.478 14.842 ( 0.000 0.000 -4.861) 4.861 16.175 ( -0.000 -0.000 3.841) 3.841 16.226 ( 0.000 0.000 1.115) 1.115 18.120 ( 0.000 0.000 -1.244) 1.244 18.198 ( 0.000 0.000 -4.719) 4.719 22.916 ( 0.000 0.000 -0.102) 0.102 22.917 ( 0.000 0.000 -0.173) 0.173 26.155 ( 0.000 0.000 9.637) 9.637 26.282 ( -0.000 -0.000 2.953) 2.953 28.782 ( 0.000 0.000 3.794) 3.794 28.946 ( 0.000 0.000 -4.003) 4.003 29.592 ( 0.000 0.000 10.173) 10.173 30.009 ( 0.000 0.000 -10.157) 10.157 ======================= Grid point 339 (49/70) ======================= q-point: ( 0.10 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 3.970 6.877 6.960) 10.559 0.720 ( 3.982 6.898 1.542) 8.113 0.816 ( 3.095 5.361 -0.303) 6.198 0.887 ( 5.644 9.776 -1.827) 11.435 0.958 ( -1.208 -2.092 7.040) 7.443 1.134 ( -2.304 -3.991 -2.812) 5.398 1.344 ( -1.175 -2.035 0.723) 2.458 1.407 ( -0.736 -1.275 -2.309) 2.739 1.661 ( 1.478 2.560 0.873) 3.083 1.674 ( 1.695 2.937 0.059) 3.391 1.691 ( 2.638 4.569 1.771) 5.565 1.744 ( 3.142 5.442 0.349) 6.294 5.064 ( -0.448 -0.775 3.498) 3.611 5.090 ( 0.150 0.260 3.373) 3.387 5.211 ( -0.853 -1.477 -3.540) 3.930 5.228 ( -0.445 -0.770 -3.336) 3.452 14.300 ( -0.117 -0.203 0.432) 0.491 14.310 ( 0.112 0.194 0.582) 0.624 14.322 ( -0.033 -0.057 -0.618) 0.621 14.341 ( 0.286 0.495 -0.767) 0.957 14.621 ( -0.251 -0.434 2.261) 2.316 14.661 ( 0.866 1.499 0.387) 1.774 14.711 ( 0.418 0.725 -2.182) 2.337 14.716 ( 0.562 0.973 -1.679) 2.020 16.329 ( -2.490 -4.312 2.288) 5.480 16.340 ( -1.173 -2.033 1.054) 2.573 18.202 ( -1.635 -2.832 2.923) 4.386 18.416 ( -2.099 -3.635 -7.267) 8.392 22.947 ( -0.305 -0.529 -0.058) 0.613 22.949 ( -0.287 -0.496 -0.149) 0.592 26.927 ( -7.536 -13.053 8.589) 17.348 26.940 ( -14.324 -24.809 11.280) 30.788 28.820 ( 0.911 1.578 0.838) 2.006 28.841 ( 0.427 0.740 0.278) 0.898 29.104 ( 6.059 10.494 6.593) 13.795 29.556 ( 8.704 15.075 -15.778) 23.494 ======================= Grid point 340 (50/70) ======================= q-point: ( 0.20 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 4.060 6.150 5.517) 9.206 0.876 ( 6.311 3.918 0.251) 7.432 0.917 ( 0.958 0.540 5.234) 5.349 0.935 ( 4.079 4.046 2.390) 6.223 1.103 ( 1.722 3.914 -2.795) 5.108 1.137 ( 7.191 7.184 -2.414) 10.447 1.303 ( -2.430 0.471 0.240) 2.487 1.372 ( -1.745 -1.285 -3.187) 3.854 1.690 ( -0.399 0.391 2.821) 2.876 1.728 ( 3.250 -0.811 1.456) 3.652 1.798 ( 3.178 4.451 0.941) 5.550 1.842 ( 2.584 4.451 0.139) 5.148 5.046 ( -0.896 -0.448 3.021) 3.182 5.098 ( 0.655 0.112 2.667) 2.748 5.174 ( -1.457 -1.444 -3.129) 3.742 5.209 ( -0.659 -1.038 -2.681) 2.950 14.295 ( -0.184 -0.286 0.496) 0.601 14.314 ( 0.145 0.097 0.563) 0.590 14.320 ( -0.070 -0.214 -0.608) 0.648 14.347 ( -0.029 0.071 -0.612) 0.617 14.612 ( 0.070 -0.847 2.813) 2.939 14.690 ( 0.474 1.755 -0.116) 1.822 14.726 ( -0.031 1.328 -2.470) 2.805 14.751 ( 2.141 1.064 -2.715) 3.617 16.246 ( -2.415 -2.727 3.815) 5.275 16.295 ( -1.566 -1.820 0.727) 2.508 18.150 ( -1.392 -1.621 1.717) 2.741 18.333 ( -2.902 -3.398 -6.736) 8.084 22.935 ( -0.439 -0.534 -0.054) 0.693 22.937 ( -0.432 -0.524 -0.167) 0.699 26.507 ( -11.567 -13.698 13.781) 22.613 26.653 ( -8.894 -10.583 4.401) 14.508 28.825 ( -2.149 4.185 2.178) 5.184 28.898 ( 3.112 1.151 -1.173) 3.519 29.310 ( 6.684 6.669 8.959) 13.016 29.797 ( 6.714 5.263 -14.606) 16.915 ======================= Grid point 341 (51/70) ======================= q-point: ( 0.30 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 3.484 1.764 4.414) 5.893 0.968 ( 3.926 3.059 2.521) 5.579 1.013 ( 4.720 2.807 0.429) 5.509 1.064 ( 5.228 3.561 2.391) 6.763 1.188 ( 2.990 5.236 0.657) 6.065 1.252 ( -2.597 0.973 0.505) 2.819 1.321 ( -2.376 -1.514 -3.223) 4.281 1.358 ( 6.279 7.024 -3.777) 10.150 1.657 ( -2.712 -1.263 4.424) 5.341 1.745 ( 0.286 -2.416 0.942) 2.609 1.883 ( 2.125 3.064 1.474) 4.010 1.933 ( 3.048 2.858 -0.630) 4.225 5.027 ( -0.903 -0.008 2.478) 2.637 5.114 ( 1.041 -0.028 1.595) 1.905 5.135 ( -1.424 -1.026 -2.550) 3.096 5.185 ( -0.707 -1.196 -1.763) 2.245 14.288 ( -0.089 -0.381 0.542) 0.668 14.315 ( 0.112 -0.456 -0.689) 0.833 14.317 ( -0.066 0.125 0.520) 0.539 14.343 ( -0.291 -0.101 -0.427) 0.527 14.606 ( 0.452 -1.141 3.264) 3.487 14.714 ( 0.186 1.729 -0.267) 1.759 14.736 ( -0.427 1.465 -2.289) 2.751 14.801 ( 2.088 0.903 -3.876) 4.494 16.195 ( -1.213 -0.993 4.098) 4.387 16.253 ( -1.270 -1.291 0.821) 1.989 18.123 ( -0.473 -0.493 0.114) 0.693 18.253 ( -2.489 -2.592 -5.755) 6.785 22.922 ( -0.348 -0.423 -0.070) 0.552 22.925 ( -0.367 -0.438 -0.176) 0.598 26.254 ( -5.832 -6.319 11.978) 14.745 26.420 ( -6.707 -7.385 2.752) 10.349 28.834 ( -2.423 5.187 3.318) 6.617 28.959 ( 0.700 3.862 -2.554) 4.682 29.464 ( 5.732 1.619 9.719) 11.398 29.914 ( 4.508 -0.843 -12.090) 12.931 ======================= Grid point 342 (52/70) ======================= q-point: ( 0.40 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 2.256 -1.721 4.331) 5.178 1.073 ( 2.427 3.082 -0.625) 3.972 1.110 ( 2.783 3.223 2.084) 4.740 1.169 ( 2.498 2.512 0.262) 3.553 1.202 ( -3.085 0.293 0.507) 3.141 1.252 ( -1.723 -1.935 -1.359) 2.926 1.302 ( 1.657 4.187 2.869) 5.340 1.506 ( 3.830 2.326 -4.517) 6.363 1.587 ( -2.721 -0.543 5.570) 6.223 1.701 ( -2.231 -1.333 0.282) 2.614 1.933 ( 0.867 1.141 1.823) 2.319 1.993 ( 1.308 0.929 -1.027) 1.905 5.016 ( -0.549 0.410 2.052) 2.163 5.107 ( -0.615 -0.412 -2.150) 2.274 5.136 ( 1.258 -0.002 0.486) 1.349 5.160 ( -0.666 -1.226 -0.696) 1.559 14.284 ( 0.104 -0.396 0.552) 0.687 14.312 ( 0.260 -0.649 -0.915) 1.151 14.318 ( -0.121 0.276 0.628) 0.697 14.338 ( -0.204 0.002 -0.347) 0.403 14.604 ( 0.686 -1.282 3.502) 3.792 14.731 ( -0.191 1.626 -0.773) 1.811 14.739 ( -0.875 1.292 -1.646) 2.268 14.835 ( 0.900 0.200 -4.391) 4.487 16.178 ( -0.335 0.013 3.779) 3.793 16.227 ( -0.442 -0.665 1.176) 1.421 18.120 ( 0.107 0.124 -1.188) 1.200 18.200 ( -0.962 -1.452 -4.743) 5.053 22.915 ( -0.083 -0.236 -0.096) 0.268 22.917 ( -0.098 -0.258 -0.171) 0.325 26.154 ( -1.151 -2.027 9.562) 9.842 26.280 ( -2.098 -3.943 2.928) 5.341 28.842 ( -3.049 5.757 3.925) 7.606 28.996 ( -1.934 5.284 -3.318) 6.532 29.543 ( 3.686 -2.488 9.716) 10.685 29.955 ( 3.287 -3.994 -10.427) 11.639 ======================= Grid point 350 (53/70) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 2.296 3.978 4.152) 6.191 0.937 ( 1.328 2.301 3.962) 4.770 0.984 ( 3.381 5.856 -0.358) 6.771 1.029 ( 2.691 4.661 2.359) 5.877 1.194 ( 3.499 6.060 -0.182) 7.000 1.268 ( 1.118 1.936 0.079) 2.237 1.335 ( -1.405 -2.434 -2.415) 3.705 1.358 ( 3.544 6.138 -3.399) 7.861 1.692 ( -0.607 -1.052 2.869) 3.115 1.703 ( -0.524 -0.908 2.469) 2.682 1.883 ( 2.046 3.544 0.741) 4.158 1.920 ( 1.869 3.236 -0.126) 3.739 5.037 ( -0.210 -0.363 2.376) 2.413 5.102 ( 0.177 0.307 1.967) 1.999 5.143 ( -0.883 -1.529 -2.560) 3.110 5.184 ( -0.765 -1.326 -1.995) 2.514 14.287 ( -0.234 -0.405 0.480) 0.670 14.311 ( -0.233 -0.404 -0.732) 0.868 14.319 ( 0.082 0.141 0.631) 0.652 14.345 ( -0.120 -0.208 -0.360) 0.433 14.596 ( -0.394 -0.683 3.598) 3.683 14.719 ( 0.658 1.140 -1.244) 1.811 14.764 ( 0.922 1.598 -3.537) 3.989 14.774 ( 0.947 1.640 -1.996) 2.751 16.202 ( -0.878 -1.520 4.069) 4.431 16.258 ( -0.989 -1.713 0.823) 2.142 18.125 ( -0.447 -0.774 0.324) 0.951 18.262 ( -1.949 -3.375 -5.885) 7.059 22.923 ( -0.312 -0.540 -0.061) 0.626 22.926 ( -0.322 -0.557 -0.174) 0.667 26.274 ( -5.019 -8.693 12.220) 15.814 26.442 ( -5.553 -9.618 2.794) 11.452 28.922 ( 2.103 3.643 1.903) 4.617 28.950 ( 2.929 5.073 0.518) 5.881 29.415 ( 1.948 3.374 8.454) 9.309 29.857 ( 0.498 0.862 -12.684) 12.723 ======================= Grid point 351 (54/70) ======================= q-point: ( 0.30 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -0.268 3.014 4.599) 5.506 1.027 ( 5.943 1.960 2.935) 6.912 1.086 ( 1.638 4.199 -1.227) 4.671 1.127 ( 4.106 2.646 0.243) 4.891 1.256 ( -2.632 -0.793 0.022) 2.749 1.273 ( -1.880 -2.219 -0.214) 2.916 1.325 ( 2.762 6.162 1.562) 6.932 1.478 ( 2.752 4.042 -3.350) 5.927 1.641 ( -3.464 0.057 4.047) 5.327 1.696 ( 0.850 -2.156 1.658) 2.850 1.936 ( 0.684 2.081 0.728) 2.309 1.976 ( 1.686 1.348 -0.797) 2.301 5.031 ( -0.489 0.418 1.812) 1.923 5.110 ( 0.183 -0.423 -0.193) 0.500 5.118 ( -0.087 -0.466 -0.787) 0.919 5.157 ( -0.635 -1.456 -1.105) 1.935 14.280 ( -0.088 -0.432 0.442) 0.625 14.302 ( -0.037 -0.639 -0.829) 1.047 14.322 ( 0.027 0.285 0.611) 0.675 14.340 ( -0.184 -0.215 -0.147) 0.319 14.585 ( 0.101 -0.842 4.116) 4.202 14.740 ( 0.344 1.001 -2.583) 2.792 14.779 ( -0.884 2.162 -1.882) 2.999 14.815 ( 1.673 0.393 -3.080) 3.527 16.184 ( -0.280 -0.102 3.671) 3.683 16.227 ( -0.689 -1.145 1.280) 1.850 18.119 ( 0.112 0.160 -1.101) 1.119 18.202 ( -1.433 -2.353 -4.778) 5.515 22.914 ( -0.172 -0.356 -0.084) 0.404 22.916 ( -0.198 -0.397 -0.167) 0.473 26.154 ( -1.851 -3.226 9.442) 10.148 26.277 ( -3.515 -6.277 2.889) 7.752 28.977 ( -2.447 8.337 3.715) 9.450 29.071 ( 2.371 6.776 -0.578) 7.202 29.449 ( 2.044 -3.045 8.112) 8.903 29.849 ( 1.675 -5.070 -11.213) 12.419 ======================= Grid point 352 (55/70) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -1.295 2.243 4.943) 5.581 1.121 ( -1.210 2.095 -2.105) 3.207 1.146 ( 1.291 -2.236 2.578) 3.648 1.170 ( 0.399 -0.692 -0.175) 0.818 1.205 ( 0.285 -0.494 0.301) 0.644 1.227 ( -0.311 0.539 -0.368) 0.723 1.393 ( -2.246 3.890 2.631) 5.206 1.521 ( 0.085 -0.147 -2.313) 2.320 1.603 ( -1.135 1.965 4.415) 4.964 1.691 ( 0.185 -0.321 0.683) 0.777 1.952 ( -0.534 0.925 0.838) 1.358 1.999 ( 0.185 -0.320 -1.146) 1.204 5.029 ( -0.468 0.811 1.562) 1.821 5.102 ( 0.054 -0.093 -1.650) 1.654 5.132 ( 0.528 -0.915 -0.124) 1.064 5.134 ( 0.365 -0.632 -0.082) 0.734 14.276 ( 0.188 -0.326 0.418) 0.563 14.299 ( 0.322 -0.557 -0.828) 1.049 14.324 ( -0.168 0.291 0.543) 0.638 14.337 ( 0.057 -0.099 -0.054) 0.126 14.582 ( 0.460 -0.796 4.288) 4.386 14.749 ( -0.358 0.620 -3.547) 3.618 14.781 ( -1.156 2.002 -0.867) 2.469 14.832 ( 0.259 -0.449 -3.336) 3.376 16.183 ( -0.222 0.384 3.302) 3.332 16.214 ( 0.318 -0.552 1.647) 1.765 18.125 ( -0.191 0.331 -1.912) 1.950 18.173 ( 0.622 -1.077 -4.059) 4.245 22.911 ( 0.093 -0.161 -0.103) 0.213 22.912 ( 0.111 -0.193 -0.155) 0.271 26.127 ( 0.349 -0.604 7.770) 7.802 26.208 ( 1.670 -2.892 3.565) 4.885 28.999 ( -5.210 9.025 4.614) 11.397 29.134 ( -4.180 7.241 -1.608) 8.514 29.446 ( 3.740 -6.477 8.369) 11.224 29.835 ( 3.993 -6.916 -10.731) 13.377 ======================= Grid point 362 (56/70) ======================= q-point: ( 0.30 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 1.220 2.114 5.058) 5.616 1.074 ( 2.089 3.618 2.298) 4.768 1.163 ( 0.565 0.978 -1.703) 2.044 1.169 ( 1.546 2.678 -1.437) 3.410 1.183 ( -2.392 -4.144 2.205) 5.268 1.237 ( -1.205 -2.088 -1.529) 2.855 1.435 ( 2.003 3.470 2.422) 4.682 1.519 ( 0.293 0.508 -0.906) 1.079 1.649 ( -0.113 -0.195 2.946) 2.955 1.668 ( -0.098 -0.170 2.096) 2.106 1.968 ( 0.628 1.087 -0.248) 1.280 1.989 ( -0.018 -0.031 -0.951) 0.952 5.040 ( 0.191 0.330 1.239) 1.296 5.101 ( -0.169 -0.293 -1.281) 1.325 5.116 ( 0.137 0.237 0.173) 0.324 5.130 ( -0.597 -1.035 -0.413) 1.264 14.273 ( -0.107 -0.185 0.358) 0.417 14.292 ( -0.161 -0.279 -0.755) 0.821 14.328 ( 0.154 0.267 0.434) 0.532 14.335 ( -0.145 -0.252 0.132) 0.319 14.574 ( -0.166 -0.287 4.548) 4.560 14.756 ( 0.276 0.478 -4.093) 4.130 14.810 ( 0.378 0.655 -1.939) 2.081 14.820 ( 0.147 0.255 -2.055) 2.076 16.189 ( 0.277 0.480 2.957) 3.009 16.207 ( -0.480 -0.832 1.990) 2.210 18.130 ( 0.469 0.812 -2.303) 2.486 18.161 ( -0.917 -1.589 -3.669) 4.102 22.909 ( -0.070 -0.121 -0.109) 0.177 22.910 ( -0.103 -0.179 -0.144) 0.251 26.124 ( 0.117 0.203 6.746) 6.750 26.174 ( -2.035 -3.524 4.143) 5.807 29.147 ( 4.085 7.075 5.188) 9.678 29.207 ( 3.286 5.692 1.571) 6.757 29.349 ( -3.579 -6.200 6.133) 9.427 29.741 ( -2.356 -4.080 -11.964) 12.858 ======================= Grid point 436 (57/70) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 -0.000 -4.545) 4.545 0.590 ( 0.000 0.000 -4.545) 4.545 0.590 ( -0.000 0.000 4.545) 4.545 0.590 ( 0.000 0.000 4.545) 4.545 1.267 ( -0.000 -0.000 -7.459) 7.459 1.267 ( 0.000 0.000 7.459) 7.459 1.450 ( -0.000 -0.000 -0.541) 0.541 1.450 ( -0.000 0.000 0.541) 0.541 1.545 ( -0.000 0.000 -2.818) 2.818 1.545 ( 0.000 0.000 -2.818) 2.818 1.545 ( 0.000 -0.000 2.818) 2.818 1.545 ( 0.000 0.000 2.818) 2.818 5.164 ( 0.000 0.000 -4.095) 4.095 5.164 ( -0.000 0.000 -4.095) 4.095 5.164 ( 0.000 -0.000 4.095) 4.095 5.164 ( 0.000 0.000 4.095) 4.095 14.313 ( 0.000 -0.000 -0.492) 0.492 14.313 ( 0.000 -0.000 -0.492) 0.492 14.313 ( 0.000 -0.000 0.492) 0.492 14.313 ( -0.000 0.000 0.492) 0.492 14.664 ( -0.000 -0.000 -1.788) 1.788 14.664 ( -0.000 0.000 -1.788) 1.788 14.664 ( 0.000 -0.000 1.788) 1.788 14.664 ( 0.000 -0.000 1.788) 1.788 16.421 ( 0.000 -0.000 -1.501) 1.501 16.421 ( -0.000 -0.000 1.501) 1.501 18.372 ( -0.000 0.000 -5.517) 5.517 18.372 ( 0.000 0.000 5.517) 5.517 22.959 ( -0.000 -0.000 -0.029) 0.029 22.959 ( 0.000 0.000 0.029) 0.029 27.627 ( 0.000 0.000 -16.448) 16.448 27.627 ( -0.000 0.000 16.448) 16.448 28.816 ( 0.000 0.000 -1.152) 1.152 28.816 ( 0.000 -0.000 -1.152) 1.152 28.816 ( -0.000 0.000 1.152) 1.152 28.816 ( 0.000 0.000 1.152) 1.152 ======================= Grid point 438 (58/70) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 4.324 2.496 -5.016) 7.078 0.645 ( 4.324 2.496 5.016) 7.078 0.682 ( 7.111 4.105 -3.618) 8.973 0.682 ( 7.111 4.105 3.618) 8.973 1.165 ( -6.190 -3.574 -5.001) 8.724 1.165 ( -6.190 -3.574 5.001) 8.724 1.405 ( -2.612 -1.508 -1.072) 3.201 1.405 ( -2.612 -1.508 1.072) 3.201 1.611 ( 4.404 2.542 -1.254) 5.237 1.611 ( 4.404 2.542 1.254) 5.237 1.632 ( 5.112 2.951 -0.725) 5.947 1.632 ( 5.112 2.951 0.725) 5.947 5.154 ( -0.810 -0.468 -3.989) 4.097 5.154 ( -0.810 -0.468 3.989) 4.097 5.162 ( -0.118 -0.068 -3.900) 3.902 5.162 ( -0.118 -0.068 3.900) 3.902 14.312 ( -0.074 -0.043 -0.529) 0.536 14.312 ( -0.074 -0.043 0.529) 0.536 14.318 ( 0.367 0.212 -0.650) 0.776 14.318 ( 0.367 0.212 0.650) 0.776 14.665 ( 0.103 0.059 -1.933) 1.936 14.665 ( 0.103 0.059 1.933) 1.936 14.669 ( 0.478 0.276 -1.727) 1.813 14.669 ( 0.478 0.276 1.727) 1.813 16.394 ( -2.116 -1.222 -0.848) 2.586 16.394 ( -2.116 -1.222 0.848) 2.586 18.339 ( -2.572 -1.485 -5.620) 6.356 18.339 ( -2.572 -1.485 5.620) 6.356 22.955 ( -0.336 -0.194 -0.040) 0.390 22.955 ( -0.336 -0.194 0.040) 0.390 27.361 ( -18.252 -10.538 -7.936) 22.520 27.361 ( -18.252 -10.538 7.936) 22.520 28.820 ( 0.369 0.213 -1.737) 1.789 28.820 ( 0.369 0.213 1.737) 1.789 29.037 ( 14.701 8.488 -7.736) 18.655 29.037 ( 14.701 8.488 7.736) 18.655 ======================= Grid point 440 (59/70) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 5.941 3.430 -4.939) 8.453 0.772 ( 5.941 3.430 4.939) 8.453 0.884 ( 9.001 5.197 -3.911) 11.105 0.884 ( 9.001 5.197 3.911) 11.105 1.051 ( -2.398 -1.384 -4.198) 5.029 1.051 ( -2.398 -1.384 4.198) 5.029 1.344 ( -2.588 -1.494 -2.034) 3.615 1.344 ( -2.588 -1.494 2.034) 3.615 1.728 ( 5.284 3.051 -0.882) 6.165 1.728 ( 5.284 3.051 0.882) 6.165 1.730 ( 2.830 1.634 -1.954) 3.808 1.730 ( 2.830 1.634 1.954) 3.808 5.128 ( -1.353 -0.781 -3.677) 3.995 5.128 ( -1.353 -0.781 3.677) 3.995 5.159 ( -0.150 -0.087 -3.308) 3.313 5.159 ( -0.150 -0.087 3.308) 3.313 14.309 ( -0.127 -0.074 -0.614) 0.631 14.309 ( -0.127 -0.074 0.614) 0.631 14.327 ( 0.309 0.179 -0.862) 0.933 14.327 ( 0.309 0.179 0.862) 0.933 14.669 ( 0.178 0.103 -2.244) 2.254 14.669 ( 0.178 0.103 2.244) 2.254 14.687 ( 1.041 0.601 -1.834) 2.193 14.687 ( 1.041 0.601 1.834) 2.193 16.333 ( -2.794 -1.613 -0.443) 3.257 16.333 ( -2.794 -1.613 0.443) 3.257 18.265 ( -3.362 -1.941 -5.384) 6.638 18.265 ( -3.362 -1.941 5.384) 6.638 22.944 ( -0.549 -0.317 -0.060) 0.637 22.944 ( -0.549 -0.317 0.060) 0.637 26.919 ( -17.627 -10.177 -0.587) 20.362 26.919 ( -17.627 -10.177 0.587) 20.362 28.832 ( 0.599 0.346 -2.706) 2.793 28.832 ( 0.599 0.346 2.706) 2.793 29.375 ( 12.781 7.379 -12.254) 19.182 29.375 ( 12.781 7.379 12.254) 19.182 ======================= Grid point 442 (60/70) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 5.366 3.098 -3.829) 7.284 0.908 ( 5.366 3.098 3.829) 7.284 1.012 ( 2.571 1.485 -1.971) 3.564 1.012 ( 2.571 1.485 1.971) 3.564 1.135 ( 8.287 4.784 -4.732) 10.675 1.135 ( 8.287 4.784 4.732) 10.675 1.284 ( -2.417 -1.396 -2.389) 3.674 1.284 ( -2.417 -1.396 2.389) 3.674 1.757 ( -0.579 -0.334 -2.858) 2.935 1.757 ( -0.579 -0.334 2.858) 2.935 1.849 ( 4.718 2.724 -1.270) 5.594 1.849 ( 4.718 2.724 1.270) 5.594 5.094 ( -1.410 -0.814 -3.198) 3.588 5.094 ( -1.410 -0.814 3.198) 3.588 5.156 ( -0.113 -0.065 -2.373) 2.377 5.156 ( -0.113 -0.065 2.373) 2.377 14.306 ( -0.136 -0.079 -0.700) 0.718 14.306 ( -0.136 -0.079 0.700) 0.718 14.330 ( -0.017 -0.010 -0.826) 0.826 14.330 ( -0.017 -0.010 0.826) 0.826 14.673 ( 0.192 0.111 -2.536) 2.546 14.673 ( 0.192 0.111 2.536) 2.546 14.717 ( 1.342 0.775 -2.484) 2.927 14.717 ( 1.342 0.775 2.484) 2.927 16.274 ( -2.097 -1.210 -1.268) 2.733 16.274 ( -2.097 -1.210 1.268) 2.733 18.193 ( -2.650 -1.530 -4.349) 5.318 18.193 ( -2.650 -1.530 4.349) 5.318 22.930 ( -0.555 -0.320 -0.068) 0.645 22.930 ( -0.555 -0.320 0.068) 0.645 26.565 ( -12.080 -6.975 -3.787) 14.454 26.565 ( -12.080 -6.975 3.787) 14.454 28.846 ( 0.602 0.347 -3.521) 3.589 28.846 ( 0.602 0.347 3.521) 3.589 29.620 ( 8.019 4.630 -12.408) 15.482 29.620 ( 8.019 4.630 12.408) 15.482 ======================= Grid point 444 (61/70) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 3.560 2.055 -2.462) 4.792 1.015 ( 3.560 2.055 2.462) 4.792 1.084 ( 3.042 1.756 -3.202) 4.753 1.084 ( 3.042 1.756 3.202) 4.753 1.232 ( -1.947 -1.124 -2.273) 3.197 1.232 ( -1.947 -1.124 2.273) 3.197 1.320 ( 6.843 3.951 -6.157) 10.017 1.320 ( 6.843 3.951 6.157) 10.017 1.710 ( -3.084 -1.780 -3.283) 4.843 1.710 ( -3.084 -1.780 3.283) 4.843 1.940 ( 2.786 1.608 -1.543) 3.568 1.940 ( 2.786 1.608 1.543) 3.568 5.066 ( -0.903 -0.521 -2.695) 2.890 5.066 ( -0.903 -0.521 2.695) 2.890 5.154 ( -0.057 -0.033 -1.229) 1.230 5.154 ( -0.057 -0.033 1.229) 1.230 14.303 ( -0.088 -0.051 -0.759) 0.766 14.303 ( -0.088 -0.051 0.759) 0.766 14.327 ( -0.148 -0.085 -0.606) 0.629 14.327 ( -0.148 -0.085 0.606) 0.629 14.677 ( 0.125 0.072 -2.720) 2.724 14.677 ( 0.125 0.072 2.720) 2.724 14.745 ( 0.952 0.549 -3.205) 3.388 14.745 ( 0.952 0.549 3.205) 3.388 16.237 ( -0.990 -0.571 -1.360) 1.776 16.237 ( -0.990 -0.571 1.360) 1.776 18.145 ( -1.375 -0.794 -2.911) 3.316 18.145 ( -1.375 -0.794 2.911) 3.316 22.919 ( -0.346 -0.200 -0.059) 0.404 22.919 ( -0.346 -0.200 0.059) 0.404 26.353 ( -5.956 -3.439 -3.722) 7.820 26.353 ( -5.956 -3.439 3.722) 7.820 28.858 ( 0.373 0.215 -4.038) 4.061 28.858 ( 0.373 0.215 4.038) 4.061 29.757 ( 3.730 2.154 -11.209) 12.009 29.757 ( 3.730 2.154 11.209) 12.009 ======================= Grid point 446 (62/70) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.000 0.000 -1.727) 1.727 1.062 ( 0.000 0.000 1.727) 1.727 1.125 ( 0.000 0.000 -3.423) 3.423 1.125 ( 0.000 0.000 3.423) 3.423 1.204 ( 0.000 0.000 -1.920) 1.920 1.204 ( 0.000 0.000 1.920) 1.920 1.418 ( -0.000 -0.000 -6.114) 6.114 1.418 ( 0.000 0.000 6.114) 6.114 1.655 ( 0.000 0.000 -2.792) 2.792 1.655 ( 0.000 0.000 2.792) 2.792 1.974 ( 0.000 0.000 -1.632) 1.632 1.974 ( 0.000 0.000 1.632) 1.632 5.055 ( 0.000 0.000 -2.461) 2.461 5.055 ( 0.000 0.000 2.461) 2.461 5.153 ( 0.000 0.000 -0.066) 0.066 5.153 ( 0.000 0.000 0.066) 0.066 14.302 ( 0.000 0.000 -0.780) 0.780 14.302 ( 0.000 0.000 0.780) 0.780 14.325 ( 0.000 0.000 -0.463) 0.463 14.325 ( 0.000 0.000 0.463) 0.463 14.679 ( 0.000 0.000 -2.780) 2.780 14.679 ( 0.000 0.000 2.780) 2.780 14.757 ( 0.000 0.000 -3.490) 3.490 14.757 ( 0.000 0.000 3.490) 3.490 16.226 ( 0.000 0.000 -1.241) 1.241 16.226 ( 0.000 0.000 1.241) 1.241 18.129 ( 0.000 0.000 -2.085) 2.085 18.129 ( 0.000 0.000 2.085) 2.085 22.915 ( 0.000 0.000 -0.049) 0.049 22.915 ( 0.000 0.000 0.049) 0.049 26.283 ( 0.000 0.000 -3.103) 3.103 26.283 ( 0.000 0.000 3.103) 3.103 28.863 ( 0.000 0.000 -4.213) 4.213 28.863 ( 0.000 0.000 4.213) 4.213 29.801 ( 0.000 0.000 -10.586) 10.586 29.801 ( 0.000 0.000 10.586) 10.586 ======================= Grid point 460 (63/70) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 3.219 5.575 -1.626) 6.640 0.733 ( 3.219 5.575 1.626) 6.640 0.827 ( 5.306 9.191 -2.597) 10.926 0.827 ( 5.306 9.191 2.597) 10.926 1.069 ( -2.434 -4.215 -4.097) 6.362 1.069 ( -2.434 -4.215 4.097) 6.362 1.367 ( -1.179 -2.041 -1.630) 2.866 1.367 ( -1.179 -2.041 1.630) 2.866 1.671 ( 1.960 3.395 -0.283) 3.930 1.671 ( 1.960 3.395 0.283) 3.930 1.729 ( 2.981 5.163 -1.646) 6.185 1.729 ( 2.981 5.163 1.646) 6.185 5.137 ( -0.664 -1.151 -3.743) 3.972 5.137 ( -0.664 -1.151 3.743) 3.972 5.159 ( -0.147 -0.254 -3.524) 3.536 5.159 ( -0.147 -0.254 3.524) 3.536 14.310 ( -0.093 -0.162 -0.545) 0.576 14.310 ( -0.093 -0.162 0.545) 0.576 14.325 ( 0.233 0.404 -0.820) 0.943 14.325 ( 0.233 0.404 0.820) 0.943 14.666 ( 0.045 0.078 -2.295) 2.297 14.666 ( 0.045 0.078 2.295) 2.297 14.682 ( 0.574 0.994 -1.535) 1.917 14.682 ( 0.574 0.994 1.535) 1.917 16.351 ( -1.602 -2.774 -0.100) 3.205 16.351 ( -1.602 -2.774 0.100) 3.205 18.287 ( -1.930 -3.343 -5.523) 6.738 18.287 ( -1.930 -3.343 5.523) 6.738 22.947 ( -0.297 -0.514 -0.055) 0.596 22.947 ( -0.297 -0.514 0.055) 0.596 27.033 ( -10.809 -18.721 -1.131) 21.647 27.033 ( -10.809 -18.721 1.131) 21.647 28.835 ( 0.714 1.237 -0.640) 1.566 28.835 ( 0.714 1.237 0.640) 1.566 29.284 ( 7.679 13.300 -11.404) 19.129 29.284 ( 7.679 13.300 11.404) 19.129 ======================= Grid point 462 (64/70) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 4.323 4.215 -2.494) 6.533 0.853 ( 4.323 4.215 2.494) 6.533 0.985 ( 2.545 2.276 -0.510) 3.452 0.985 ( 2.545 2.276 0.510) 3.452 1.074 ( 4.999 6.164 -1.941) 8.170 1.074 ( 4.999 6.164 1.941) 8.170 1.323 ( -2.281 -0.653 -1.721) 2.931 1.323 ( -2.281 -0.653 1.721) 2.931 1.731 ( 2.052 0.031 -1.094) 2.325 1.731 ( 2.052 0.031 1.094) 2.325 1.826 ( 2.584 4.470 -1.545) 5.390 1.826 ( 2.584 4.470 1.545) 5.390 5.109 ( -1.168 -0.986 -3.303) 3.639 5.109 ( -1.168 -0.986 3.303) 3.639 5.153 ( -0.035 -0.447 -2.798) 2.834 5.153 ( -0.035 -0.447 2.798) 2.834 14.306 ( -0.103 -0.310 -0.610) 0.692 14.306 ( -0.103 -0.310 0.610) 0.692 14.331 ( 0.066 0.205 -0.885) 0.911 14.331 ( 0.066 0.205 0.885) 0.911 14.669 ( 0.194 -0.046 -2.805) 2.812 14.669 ( 0.194 -0.046 2.805) 2.812 14.709 ( 0.946 1.458 -1.502) 2.297 14.709 ( 0.946 1.458 1.502) 2.297 16.293 ( -1.845 -2.108 -1.050) 2.992 16.293 ( -1.845 -2.108 1.050) 2.992 18.216 ( -2.278 -2.658 -4.788) 5.931 18.216 ( -2.278 -2.658 4.788) 5.931 22.935 ( -0.440 -0.532 -0.068) 0.693 22.935 ( -0.440 -0.532 0.068) 0.693 26.672 ( -10.723 -12.762 -3.168) 16.968 26.672 ( -10.723 -12.762 3.168) 16.968 28.866 ( 0.203 3.062 -1.885) 3.601 28.866 ( 0.203 3.062 1.885) 3.601 29.525 ( 7.584 6.318 -12.424) 15.868 29.525 ( 7.584 6.318 12.424) 15.868 ======================= Grid point 464 (65/70) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 3.727 2.234 -2.550) 5.038 0.960 ( 3.727 2.234 2.550) 5.038 1.054 ( 3.707 2.389 -2.498) 5.068 1.054 ( 3.707 2.389 2.498) 5.068 1.256 ( 5.662 5.800 -4.457) 9.250 1.256 ( 5.662 5.800 4.457) 9.250 1.276 ( -2.468 1.052 -0.749) 2.785 1.276 ( -2.468 1.052 0.749) 2.785 1.730 ( -1.091 -1.736 -2.465) 3.206 1.730 ( -1.091 -1.736 2.465) 3.206 1.912 ( 2.644 2.838 -1.374) 4.115 1.912 ( 2.644 2.838 1.374) 4.115 5.080 ( -1.168 -0.565 -2.781) 3.068 5.080 ( -1.168 -0.565 2.781) 3.068 5.149 ( 0.149 -0.576 -1.779) 1.876 5.149 ( 0.149 -0.576 1.779) 1.876 14.300 ( -0.007 -0.479 -0.659) 0.815 14.300 ( -0.007 -0.479 0.659) 0.815 14.331 ( -0.169 0.115 -0.714) 0.742 14.331 ( -0.169 0.115 0.714) 0.742 14.672 ( 0.270 -0.169 -3.198) 3.214 14.672 ( 0.270 -0.169 3.198) 3.214 14.741 ( 0.811 1.537 -2.077) 2.708 14.741 ( 0.811 1.537 2.077) 2.708 16.249 ( -1.201 -1.106 -1.341) 2.112 16.249 ( -1.201 -1.106 1.341) 2.112 18.159 ( -1.576 -1.629 -3.445) 4.124 18.159 ( -1.576 -1.629 3.445) 4.124 22.922 ( -0.364 -0.433 -0.064) 0.569 22.922 ( -0.364 -0.433 0.064) 0.569 26.412 ( -6.781 -7.469 -3.931) 10.827 26.412 ( -6.781 -7.469 3.931) 10.827 28.900 ( -1.167 4.963 -3.236) 6.038 28.900 ( -1.167 4.963 3.236) 6.038 29.677 ( 5.821 0.430 -11.487) 12.885 29.677 ( 5.821 0.430 11.487) 12.885 ======================= Grid point 466 (66/70) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 1.855 -0.011 -3.978) 4.389 1.022 ( 1.855 -0.011 3.978) 4.389 1.148 ( 3.220 3.002 -1.723) 4.727 1.148 ( 3.220 3.002 1.723) 4.727 1.221 ( -3.206 -0.162 -1.248) 3.444 1.221 ( -3.206 -0.162 1.248) 3.444 1.400 ( 3.281 3.482 -5.666) 7.415 1.400 ( 3.281 3.482 5.666) 7.415 1.675 ( -2.388 -1.052 -2.951) 3.939 1.675 ( -2.388 -1.052 2.951) 3.939 1.967 ( 1.172 0.865 -1.568) 2.140 1.967 ( 1.172 0.865 1.568) 2.140 5.060 ( -0.590 -0.002 -2.376) 2.448 5.060 ( -0.590 -0.002 2.376) 2.448 5.147 ( 0.294 -0.613 -0.607) 0.911 5.147 ( 0.294 -0.613 0.607) 0.911 14.296 ( 0.190 -0.547 -0.668) 0.884 14.296 ( 0.190 -0.547 0.668) 0.884 14.329 ( -0.198 0.202 -0.494) 0.570 14.329 ( -0.198 0.202 0.494) 0.570 14.674 ( 0.232 -0.275 -3.403) 3.422 14.674 ( 0.232 -0.275 3.403) 3.422 14.764 ( 0.037 1.145 -2.583) 2.825 14.764 ( 0.037 1.145 2.583) 2.825 16.228 ( -0.383 -0.322 -1.165) 1.268 16.228 ( -0.383 -0.322 1.165) 1.268 18.129 ( -0.458 -0.688 -2.128) 2.283 18.129 ( -0.458 -0.688 2.128) 2.283 22.915 ( -0.094 -0.246 -0.049) 0.268 22.915 ( -0.094 -0.246 0.049) 0.268 26.282 ( -1.763 -3.322 -3.054) 4.845 26.282 ( -1.763 -3.322 3.054) 4.845 28.922 ( -2.752 5.932 -3.979) 7.654 28.922 ( -2.752 5.932 3.979) 7.654 29.745 ( 3.831 -3.424 -10.471) 11.664 29.745 ( 3.831 -3.424 10.471) 11.664 ======================= Grid point 482 (67/70) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 2.540 4.400 -2.566) 5.692 0.941 ( 2.540 4.400 2.566) 5.692 1.025 ( 1.482 2.567 -2.873) 4.128 1.025 ( 1.482 2.567 2.873) 4.128 1.235 ( 4.291 7.433 -3.573) 9.297 1.235 ( 4.291 7.433 3.573) 9.297 1.311 ( -0.129 -0.224 -0.182) 0.316 1.311 ( -0.129 -0.224 0.182) 0.316 1.726 ( -0.414 -0.717 -0.259) 0.868 1.726 ( -0.414 -0.717 0.259) 0.868 1.905 ( 1.835 3.178 -1.228) 3.870 1.905 ( 1.835 3.178 1.228) 3.870 5.089 ( -0.560 -0.969 -2.720) 2.941 5.089 ( -0.560 -0.969 2.720) 2.941 5.143 ( -0.293 -0.507 -2.052) 2.134 5.143 ( -0.293 -0.507 2.052) 2.134 14.298 ( -0.256 -0.443 -0.581) 0.774 14.298 ( -0.256 -0.443 0.581) 0.774 14.334 ( 0.026 0.046 -0.750) 0.752 14.334 ( 0.026 0.046 0.750) 0.752 14.668 ( -0.003 -0.006 -3.580) 3.580 14.668 ( -0.003 -0.006 3.580) 3.580 14.743 ( 0.988 1.711 -0.890) 2.167 14.743 ( 0.988 1.711 0.890) 2.167 16.254 ( -0.898 -1.556 -1.291) 2.213 16.254 ( -0.898 -1.556 1.291) 2.213 18.165 ( -1.268 -2.196 -3.630) 4.428 18.165 ( -1.268 -2.196 3.630) 4.428 22.923 ( -0.319 -0.553 -0.066) 0.642 22.923 ( -0.319 -0.553 0.066) 0.642 26.435 ( -5.731 -9.926 -3.945) 12.121 26.435 ( -5.731 -9.926 3.945) 12.121 28.949 ( 2.697 4.672 -0.698) 5.439 28.949 ( 2.697 4.672 0.698) 5.439 29.614 ( 1.399 2.424 -11.374) 11.713 29.614 ( 1.399 2.424 11.374) 11.713 ======================= Grid point 484 (68/70) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.917 3.701 -4.145) 5.632 1.019 ( 0.917 3.701 4.145) 5.632 1.095 ( 4.075 1.473 -2.673) 5.091 1.095 ( 4.075 1.473 2.673) 5.091 1.263 ( -1.663 -1.255 -0.517) 2.147 1.263 ( -1.663 -1.255 0.517) 2.147 1.396 ( 2.891 5.992 -4.487) 8.025 1.396 ( 2.891 5.992 4.487) 8.025 1.699 ( -1.343 -1.101 -1.477) 2.280 1.699 ( -1.343 -1.101 1.477) 2.280 1.956 ( 1.232 1.381 -1.159) 2.184 1.956 ( 1.232 1.381 1.159) 2.184 5.072 ( -0.630 -0.210 -2.175) 2.274 5.072 ( -0.630 -0.210 2.175) 2.274 5.135 ( 0.106 -0.759 -1.086) 1.330 5.135 ( 0.106 -0.759 1.086) 1.330 14.289 ( -0.069 -0.546 -0.540) 0.771 14.289 ( -0.069 -0.546 0.540) 0.771 14.333 ( -0.083 0.081 -0.486) 0.499 14.333 ( -0.083 0.081 0.486) 0.499 14.668 ( 0.112 -0.147 -4.132) 4.136 14.668 ( 0.112 -0.147 4.132) 4.136 14.773 ( 0.494 1.444 -1.055) 1.856 14.773 ( 0.494 1.444 1.055) 1.856 16.231 ( -0.476 -0.613 -1.033) 1.292 16.231 ( -0.476 -0.613 1.033) 1.292 18.130 ( -0.698 -1.143 -2.193) 2.570 18.130 ( -0.698 -1.143 2.193) 2.570 22.914 ( -0.188 -0.377 -0.049) 0.424 22.914 ( -0.188 -0.377 0.049) 0.424 26.279 ( -2.941 -5.256 -2.975) 6.718 26.279 ( -2.941 -5.256 2.975) 6.718 29.040 ( -0.434 8.364 -2.476) 8.733 29.040 ( -0.434 8.364 2.476) 8.733 29.633 ( 2.423 -4.527 -10.227) 11.444 29.633 ( 2.423 -4.527 10.227) 11.444 ======================= Grid point 486 (69/70) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -1.315 2.277 -5.206) 5.833 1.044 ( -1.315 2.277 5.206) 5.833 1.164 ( 0.792 -1.371 -0.258) 1.604 1.164 ( 0.792 -1.371 0.258) 1.604 1.220 ( 0.105 -0.182 -0.607) 0.643 1.220 ( 0.105 -0.182 0.607) 0.643 1.459 ( -1.343 2.326 -3.535) 4.440 1.459 ( -1.343 2.326 3.535) 4.440 1.675 ( -0.428 0.742 -2.386) 2.536 1.675 ( -0.428 0.742 2.386) 2.536 1.974 ( 0.044 -0.076 -1.291) 1.294 1.974 ( 0.044 -0.076 1.291) 1.294 5.065 ( -0.209 0.362 -1.932) 1.977 5.065 ( -0.209 0.362 1.932) 1.977 5.132 ( 0.445 -0.771 -0.086) 0.895 5.132 ( 0.445 -0.771 0.086) 0.895 14.285 ( 0.256 -0.444 -0.519) 0.730 14.285 ( 0.256 -0.444 0.519) 0.730 14.333 ( -0.080 0.139 -0.320) 0.358 14.333 ( -0.080 0.139 0.320) 0.358 14.669 ( 0.126 -0.218 -4.328) 4.335 14.669 ( 0.126 -0.218 4.328) 4.335 14.786 ( -0.501 0.868 -1.279) 1.625 14.786 ( -0.501 0.868 1.279) 1.625 16.224 ( 0.048 -0.082 -0.752) 0.758 16.224 ( 0.048 -0.082 0.752) 0.758 18.118 ( 0.218 -0.377 -1.292) 1.363 18.118 ( 0.218 -0.377 1.292) 1.363 22.910 ( 0.101 -0.175 -0.033) 0.204 22.910 ( 0.101 -0.175 0.033) 0.204 26.226 ( 1.134 -1.965 -1.973) 3.007 26.226 ( 1.134 -1.965 1.973) 3.007 29.083 ( -5.213 9.030 -3.536) 11.010 29.083 ( -5.213 9.030 3.536) 11.010 29.628 ( 4.302 -7.451 -9.853) 13.081 29.628 ( 4.302 -7.451 9.853) 13.081 ======================= Grid point 506 (70/70) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 1.493 2.587 -5.113) 5.922 1.097 ( 1.493 2.587 5.113) 5.922 1.120 ( 1.051 1.821 -2.313) 3.126 1.120 ( 1.051 1.821 2.313) 3.126 1.216 ( -1.708 -2.959 -1.058) 3.576 1.216 ( -1.708 -2.959 1.058) 3.576 1.486 ( 1.393 2.413 -2.298) 3.612 1.486 ( 1.393 2.413 2.298) 3.612 1.686 ( -0.147 -0.254 -0.519) 0.596 1.686 ( -0.147 -0.254 0.519) 0.596 1.971 ( 0.173 0.299 -0.599) 0.691 1.971 ( 0.173 0.299 0.599) 0.691 5.070 ( -0.005 -0.008 -1.655) 1.655 5.070 ( -0.005 -0.008 1.655) 1.655 5.122 ( -0.215 -0.373 -0.363) 0.563 5.122 ( -0.215 -0.373 0.363) 0.563 14.281 ( -0.135 -0.233 -0.454) 0.528 14.281 ( -0.135 -0.233 0.454) 0.528 14.335 ( 0.013 0.022 -0.188) 0.190 14.335 ( 0.013 0.022 0.188) 0.190 14.666 ( -0.028 -0.049 -4.684) 4.685 14.666 ( -0.028 -0.049 4.684) 4.685 14.795 ( 0.337 0.583 -0.347) 0.758 14.795 ( 0.337 0.583 0.347) 0.758 16.223 ( -0.100 -0.174 -0.429) 0.474 16.223 ( -0.100 -0.174 0.429) 0.474 18.114 ( -0.231 -0.401 -0.822) 0.943 18.114 ( -0.231 -0.401 0.822) 0.943 22.908 ( -0.087 -0.150 -0.021) 0.174 22.908 ( -0.087 -0.150 0.021) 0.174 26.205 ( -1.067 -1.848 -1.216) 2.456 26.205 ( -1.067 -1.848 1.216) 2.456 29.213 ( 4.108 7.116 -1.316) 8.321 29.213 ( 4.108 7.116 1.316) 8.321 29.514 ( -3.324 -5.757 -10.310) 12.267 29.514 ( -3.324 -5.757 10.310) 12.267 =================== 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 3/28800 10.0 2.731 2.731 2.538 0.000 -0.000 -0.000 3/28800 20.0 1.468 1.468 109.969 -0.000 0.000 0.000 3/28800 30.0 3.522 3.522 2960.779 -0.000 0.000 0.000 3/28800 40.0 9.022 9.022 13071.252 -0.000 0.000 0.000 3/28800 50.0 15.604 15.604 29039.501 -0.000 0.000 0.000 3/28800 60.0 27.214 27.214 46825.742 -0.000 0.000 0.000 3/28800 70.0 67.826 67.826 63862.206 0.000 0.000 0.000 3/28800 80.0 191.034 191.034 79340.554 0.000 0.000 0.000 3/28800 90.0 472.611 472.611 93184.158 0.000 0.000 0.000 3/28800 100.0 989.555 989.555 105012.335 0.000 0.000 0.000 3/28800 110.0 1799.785 1799.785 113787.381 0.000 0.000 0.000 3/28800 120.0 2931.532 2931.532 118653.135 0.000 0.000 0.000 3/28800 130.0 4382.892 4382.892 120370.680 0.000 0.000 0.000 3/28800 140.0 6127.804 6127.804 121472.888 0.000 0.000 0.000 3/28800 150.0 8124.354 8124.354 124667.555 0.000 0.000 0.000 3/28800 160.0 10322.689 10322.689 131418.256 0.000 0.000 0.000 3/28800 170.0 12671.255 12671.255 141857.639 0.000 0.000 0.000 3/28800 180.0 15121.070 15121.070 155386.339 0.000 0.000 0.000 3/28800 190.0 17628.245 17628.245 171195.480 0.000 0.000 0.000 3/28800 200.0 20155.181 20155.181 188527.810 0.000 0.000 0.000 3/28800 210.0 22670.834 22670.834 206762.572 0.000 0.000 0.000 3/28800 220.0 25150.416 25150.416 225421.172 0.000 0.000 0.000 3/28800 230.0 27574.781 27574.781 244146.622 0.000 0.000 0.000 3/28800 240.0 29929.672 29929.672 262678.570 0.000 0.000 0.000 3/28800 250.0 32204.950 32204.950 280831.107 0.000 0.000 0.000 3/28800 260.0 34393.855 34393.855 298474.890 0.000 0.000 0.000 3/28800 270.0 36492.349 36492.349 315523.276 0.000 0.000 0.000 3/28800 280.0 38498.541 38498.541 331921.699 0.000 0.000 0.000 3/28800 290.0 40412.206 40412.206 347639.583 0.000 0.000 0.000 3/28800 300.0 42234.384 42234.384 362664.169 0.000 0.000 0.000 3/28800 310.0 43967.055 43967.055 376995.810 0.000 0.000 0.000 3/28800 320.0 45612.873 45612.873 390644.380 0.000 0.000 0.000 3/28800 330.0 47174.962 47174.962 403626.535 0.000 0.000 0.000 3/28800 340.0 48656.751 48656.751 415963.622 0.000 0.000 0.000 3/28800 350.0 50061.844 50061.844 427680.098 0.000 0.000 0.000 3/28800 360.0 51393.928 51393.928 438802.325 0.000 0.000 0.000 3/28800 370.0 52656.696 52656.696 449357.669 0.000 0.000 0.000 3/28800 380.0 53853.793 53853.793 459373.832 0.000 0.000 0.000 3/28800 390.0 54988.777 54988.777 468878.354 0.000 0.000 0.000 3/28800 400.0 56065.088 56065.088 477898.255 0.000 0.000 0.000 3/28800 410.0 57086.034 57086.034 486459.781 0.000 0.000 0.000 3/28800 420.0 58054.774 58054.774 494588.235 0.000 0.000 0.000 3/28800 430.0 58974.317 58974.317 502307.857 0.000 0.000 0.000 3/28800 440.0 59847.513 59847.513 509641.768 0.000 0.000 0.000 3/28800 450.0 60677.058 60677.058 516611.929 0.000 0.000 0.000 3/28800 460.0 61465.497 61465.497 523239.144 0.000 0.000 0.000 3/28800 470.0 62215.223 62215.223 529543.069 0.000 0.000 0.000 3/28800 480.0 62928.491 62928.491 535542.242 0.000 0.000 0.000 3/28800 490.0 63607.416 63607.416 541254.119 0.000 0.000 0.000 3/28800 500.0 64253.984 64253.984 546695.117 0.000 0.000 0.000 3/28800 510.0 64870.057 64870.057 551880.663 0.000 0.000 0.000 3/28800 520.0 65457.381 65457.381 556825.241 0.000 0.000 0.000 3/28800 530.0 66017.592 66017.592 561542.444 0.000 0.000 0.000 3/28800 540.0 66552.224 66552.224 566045.026 0.000 0.000 0.000 3/28800 550.0 67062.711 67062.711 570344.947 0.000 0.000 0.000 3/28800 560.0 67550.401 67550.401 574453.425 0.000 0.000 0.000 3/28800 570.0 68016.553 68016.553 578380.977 0.000 0.000 0.000 3/28800 580.0 68462.348 68462.348 582137.470 0.000 0.000 0.000 3/28800 590.0 68888.894 68888.894 585732.156 0.000 0.000 0.000 3/28800 600.0 69297.229 69297.229 589173.716 0.000 0.000 0.000 3/28800 610.0 69688.325 69688.325 592470.295 0.000 0.000 0.000 3/28800 620.0 70063.096 70063.096 595629.540 0.000 0.000 0.000 3/28800 630.0 70422.399 70422.399 598658.628 0.000 0.000 0.000 3/28800 640.0 70767.037 70767.037 601564.301 0.000 0.000 0.000 3/28800 650.0 71097.767 71097.767 604352.894 0.000 0.000 0.000 3/28800 660.0 71415.298 71415.298 607030.363 0.000 0.000 0.000 3/28800 670.0 71720.298 71720.298 609602.305 0.000 0.000 0.000 3/28800 680.0 72013.393 72013.393 612073.989 0.000 0.000 0.000 3/28800 690.0 72295.173 72295.173 614450.372 0.000 0.000 0.000 3/28800 700.0 72566.196 72566.196 616736.123 0.000 0.000 0.000 3/28800 710.0 72826.984 72826.984 618935.637 0.000 0.000 0.000 3/28800 720.0 73078.029 73078.029 621053.061 0.000 0.000 0.000 3/28800 730.0 73319.797 73319.797 623092.300 0.000 0.000 0.000 3/28800 740.0 73552.727 73552.727 625057.042 0.000 0.000 0.000 3/28800 750.0 73777.231 73777.231 626950.766 0.000 0.000 0.000 3/28800 760.0 73993.700 73993.700 628776.757 0.000 0.000 0.000 3/28800 770.0 74202.503 74202.503 630538.118 0.000 0.000 0.000 3/28800 780.0 74403.989 74403.989 632237.782 0.000 0.000 0.000 3/28800 790.0 74598.487 74598.487 633878.524 0.000 0.000 0.000 3/28800 800.0 74786.309 74786.309 635462.967 0.000 0.000 0.000 3/28800 810.0 74967.749 74967.749 636993.596 0.000 0.000 0.000 3/28800 820.0 75143.087 75143.087 638472.761 0.000 0.000 0.000 3/28800 830.0 75312.588 75312.588 639902.692 0.000 0.000 0.000 3/28800 840.0 75476.503 75476.503 641285.501 0.000 0.000 0.000 3/28800 850.0 75635.068 75635.068 642623.189 0.000 0.000 0.000 3/28800 860.0 75788.510 75788.510 643917.657 0.000 0.000 0.000 3/28800 870.0 75937.042 75937.042 645170.709 0.000 0.000 0.000 3/28800 880.0 76080.869 76080.869 646384.056 0.000 0.000 0.000 3/28800 890.0 76220.181 76220.181 647559.326 0.000 0.000 0.000 3/28800 900.0 76355.164 76355.164 648698.065 0.000 0.000 0.000 3/28800 910.0 76485.992 76485.992 649801.742 0.000 0.000 0.000 3/28800 920.0 76612.830 76612.830 650871.755 0.000 0.000 0.000 3/28800 930.0 76735.836 76735.836 651909.436 0.000 0.000 0.000 3/28800 940.0 76855.161 76855.161 652916.051 0.000 0.000 0.000 3/28800 950.0 76970.947 76970.947 653892.806 0.000 0.000 0.000 3/28800 960.0 77083.331 77083.331 654840.852 0.000 0.000 0.000 3/28800 970.0 77192.443 77192.443 655761.283 0.000 0.000 0.000 3/28800 980.0 77298.406 77298.406 656655.145 0.000 0.000 0.000 3/28800 990.0 77401.339 77401.339 657523.434 0.000 0.000 0.000 3/28800 1000.0 77501.355 77501.355 658367.101 0.000 0.000 0.000 3/28800 Thermal conductivity related properties were written into "kappa-m10108.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:55:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|