----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:12:04]------------------------- 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: [3 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.502791230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.848022440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.295642510000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 *3 Br 0.26014876886203 0.34162475694220 0.00000000000000 79.904 4 Br 0.73985123113797 0.65837524305780 0.00000000000000 79.904 5 Br 0.76014876886203 0.15837524305780 0.50000000000000 79.904 6 Br 0.23985123113796 0.84162475694220 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.502791230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.848022440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.295642510000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 2 *3 Br 0.26014876886203 0.34162475694220 0.00000000000000 79.904 > 3 4 Br 0.73985123113797 0.65837524305780 0.00000000000000 79.904 > 4 5 Br 0.76014876886203 0.15837524305780 0.50000000000000 79.904 > 5 6 Br 0.23985123113796 0.84162475694220 0.50000000000000 79.904 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.508373690000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.696044880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.182570040000002 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 1 4 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 1 6 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 1 7 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 1 8 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 1 9 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 1 10 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 1 11 Ca 0.33333333333333 0.50000000000000 0.25000000000000 40.078 > 1 12 Ca 0.66666666666667 0.50000000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 14 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 1 15 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 1 16 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 17 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 1 18 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 1 19 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 1 20 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 1 21 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 1 22 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 1 23 Ca 0.33333333333333 0.50000000000000 0.75000000000000 40.078 > 1 24 Ca 0.66666666666667 0.50000000000000 0.75000000000000 40.078 > 1 25 Ca 0.16666666666667 0.25000000000000 0.12500000000000 40.078 > 2 26 Ca 0.50000000000000 0.25000000000000 0.12500000000000 40.078 > 2 27 Ca 0.83333333333333 0.25000000000000 0.12500000000000 40.078 > 2 28 Ca 0.16666666666667 0.75000000000000 0.12500000000000 40.078 > 2 29 Ca 0.50000000000000 0.75000000000000 0.12500000000000 40.078 > 2 30 Ca 0.83333333333333 0.75000000000000 0.12500000000000 40.078 > 2 31 Ca 0.16666666666667 0.25000000000000 0.37500000000000 40.078 > 2 32 Ca 0.50000000000000 0.25000000000000 0.37500000000000 40.078 > 2 33 Ca 0.83333333333333 0.25000000000000 0.37500000000000 40.078 > 2 34 Ca 0.16666666666667 0.75000000000000 0.37500000000000 40.078 > 2 35 Ca 0.50000000000000 0.75000000000000 0.37500000000000 40.078 > 2 36 Ca 0.83333333333333 0.75000000000000 0.37500000000000 40.078 > 2 37 Ca 0.16666666666667 0.25000000000000 0.62500000000000 40.078 > 2 38 Ca 0.50000000000000 0.25000000000000 0.62500000000000 40.078 > 2 39 Ca 0.83333333333333 0.25000000000000 0.62500000000000 40.078 > 2 40 Ca 0.16666666666667 0.75000000000000 0.62500000000000 40.078 > 2 41 Ca 0.50000000000000 0.75000000000000 0.62500000000000 40.078 > 2 42 Ca 0.83333333333333 0.75000000000000 0.62500000000000 40.078 > 2 43 Ca 0.16666666666667 0.25000000000000 0.87500000000000 40.078 > 2 44 Ca 0.50000000000000 0.25000000000000 0.87500000000000 40.078 > 2 45 Ca 0.83333333333333 0.25000000000000 0.87500000000000 40.078 > 2 46 Ca 0.16666666666667 0.75000000000000 0.87500000000000 40.078 > 2 47 Ca 0.50000000000000 0.75000000000000 0.87500000000000 40.078 > 2 48 Ca 0.83333333333333 0.75000000000000 0.87500000000000 40.078 > 2 *49 Br 0.08671625628734 0.17081237847110 0.00000000000000 79.904 > 3 50 Br 0.42004958962068 0.17081237847110 0.00000000000000 79.904 > 3 51 Br 0.75338292295401 0.17081237847110 0.00000000000000 79.904 > 3 52 Br 0.08671625628734 0.67081237847110 0.00000000000000 79.904 > 3 53 Br 0.42004958962068 0.67081237847110 0.00000000000000 79.904 > 3 54 Br 0.75338292295401 0.67081237847110 0.00000000000000 79.904 > 3 55 Br 0.08671625628734 0.17081237847110 0.25000000000000 79.904 > 3 56 Br 0.42004958962068 0.17081237847110 0.25000000000000 79.904 > 3 57 Br 0.75338292295401 0.17081237847110 0.25000000000000 79.904 > 3 58 Br 0.08671625628734 0.67081237847110 0.25000000000000 79.904 > 3 59 Br 0.42004958962068 0.67081237847110 0.25000000000000 79.904 > 3 60 Br 0.75338292295401 0.67081237847110 0.25000000000000 79.904 > 3 61 Br 0.08671625628734 0.17081237847110 0.50000000000000 79.904 > 3 62 Br 0.42004958962068 0.17081237847110 0.50000000000000 79.904 > 3 63 Br 0.75338292295401 0.17081237847110 0.50000000000000 79.904 > 3 64 Br 0.08671625628734 0.67081237847110 0.50000000000000 79.904 > 3 65 Br 0.42004958962068 0.67081237847110 0.50000000000000 79.904 > 3 66 Br 0.75338292295401 0.67081237847110 0.50000000000000 79.904 > 3 67 Br 0.08671625628734 0.17081237847110 0.75000000000000 79.904 > 3 68 Br 0.42004958962068 0.17081237847110 0.75000000000000 79.904 > 3 69 Br 0.75338292295401 0.17081237847110 0.75000000000000 79.904 > 3 70 Br 0.08671625628734 0.67081237847110 0.75000000000000 79.904 > 3 71 Br 0.42004958962068 0.67081237847110 0.75000000000000 79.904 > 3 72 Br 0.75338292295401 0.67081237847110 0.75000000000000 79.904 > 3 73 Br 0.24661707704599 0.32918762152890 0.00000000000000 79.904 > 4 74 Br 0.57995041037932 0.32918762152890 0.00000000000000 79.904 > 4 75 Br 0.91328374371265 0.32918762152890 0.00000000000000 79.904 > 4 76 Br 0.24661707704599 0.82918762152890 0.00000000000000 79.904 > 4 77 Br 0.57995041037932 0.82918762152890 0.00000000000000 79.904 > 4 78 Br 0.91328374371265 0.82918762152890 0.00000000000000 79.904 > 4 79 Br 0.24661707704599 0.32918762152890 0.25000000000000 79.904 > 4 80 Br 0.57995041037932 0.32918762152890 0.25000000000000 79.904 > 4 81 Br 0.91328374371265 0.32918762152890 0.25000000000000 79.904 > 4 82 Br 0.24661707704599 0.82918762152890 0.25000000000000 79.904 > 4 83 Br 0.57995041037932 0.82918762152890 0.25000000000000 79.904 > 4 84 Br 0.91328374371265 0.82918762152890 0.25000000000000 79.904 > 4 85 Br 0.24661707704599 0.32918762152890 0.50000000000000 79.904 > 4 86 Br 0.57995041037932 0.32918762152890 0.50000000000000 79.904 > 4 87 Br 0.91328374371265 0.32918762152890 0.50000000000000 79.904 > 4 88 Br 0.24661707704599 0.82918762152890 0.50000000000000 79.904 > 4 89 Br 0.57995041037932 0.82918762152890 0.50000000000000 79.904 > 4 90 Br 0.91328374371265 0.82918762152890 0.50000000000000 79.904 > 4 91 Br 0.24661707704599 0.32918762152890 0.75000000000000 79.904 > 4 92 Br 0.57995041037932 0.32918762152890 0.75000000000000 79.904 > 4 93 Br 0.91328374371265 0.32918762152890 0.75000000000000 79.904 > 4 94 Br 0.24661707704599 0.82918762152890 0.75000000000000 79.904 > 4 95 Br 0.57995041037932 0.82918762152890 0.75000000000000 79.904 > 4 96 Br 0.91328374371265 0.82918762152890 0.75000000000000 79.904 > 4 97 Br 0.25338292295401 0.07918762152890 0.12500000000000 79.904 > 5 98 Br 0.58671625628734 0.07918762152890 0.12500000000000 79.904 > 5 99 Br 0.92004958962068 0.07918762152890 0.12500000000000 79.904 > 5 100 Br 0.25338292295401 0.57918762152890 0.12500000000000 79.904 > 5 101 Br 0.58671625628734 0.57918762152890 0.12500000000000 79.904 > 5 102 Br 0.92004958962068 0.57918762152890 0.12500000000000 79.904 > 5 103 Br 0.25338292295401 0.07918762152890 0.37500000000000 79.904 > 5 104 Br 0.58671625628734 0.07918762152890 0.37500000000000 79.904 > 5 105 Br 0.92004958962068 0.07918762152890 0.37500000000000 79.904 > 5 106 Br 0.25338292295401 0.57918762152890 0.37500000000000 79.904 > 5 107 Br 0.58671625628734 0.57918762152890 0.37500000000000 79.904 > 5 108 Br 0.92004958962068 0.57918762152890 0.37500000000000 79.904 > 5 109 Br 0.25338292295401 0.07918762152890 0.62500000000000 79.904 > 5 110 Br 0.58671625628734 0.07918762152890 0.62500000000000 79.904 > 5 111 Br 0.92004958962068 0.07918762152890 0.62500000000000 79.904 > 5 112 Br 0.25338292295401 0.57918762152890 0.62500000000000 79.904 > 5 113 Br 0.58671625628734 0.57918762152890 0.62500000000000 79.904 > 5 114 Br 0.92004958962068 0.57918762152890 0.62500000000000 79.904 > 5 115 Br 0.25338292295401 0.07918762152890 0.87500000000000 79.904 > 5 116 Br 0.58671625628734 0.07918762152890 0.87500000000000 79.904 > 5 117 Br 0.92004958962068 0.07918762152890 0.87500000000000 79.904 > 5 118 Br 0.25338292295401 0.57918762152890 0.87500000000000 79.904 > 5 119 Br 0.58671625628734 0.57918762152890 0.87500000000000 79.904 > 5 120 Br 0.92004958962068 0.57918762152890 0.87500000000000 79.904 > 5 121 Br 0.07995041037932 0.42081237847110 0.12500000000000 79.904 > 6 122 Br 0.41328374371265 0.42081237847110 0.12500000000000 79.904 > 6 123 Br 0.74661707704599 0.42081237847110 0.12500000000000 79.904 > 6 124 Br 0.07995041037932 0.92081237847110 0.12500000000000 79.904 > 6 125 Br 0.41328374371265 0.92081237847110 0.12500000000000 79.904 > 6 126 Br 0.74661707704599 0.92081237847110 0.12500000000000 79.904 > 6 127 Br 0.07995041037932 0.42081237847110 0.37500000000000 79.904 > 6 128 Br 0.41328374371265 0.42081237847110 0.37500000000000 79.904 > 6 129 Br 0.74661707704599 0.42081237847110 0.37500000000000 79.904 > 6 130 Br 0.07995041037932 0.92081237847110 0.37500000000000 79.904 > 6 131 Br 0.41328374371265 0.92081237847110 0.37500000000000 79.904 > 6 132 Br 0.74661707704599 0.92081237847110 0.37500000000000 79.904 > 6 133 Br 0.07995041037932 0.42081237847110 0.62500000000000 79.904 > 6 134 Br 0.41328374371265 0.42081237847110 0.62500000000000 79.904 > 6 135 Br 0.74661707704599 0.42081237847110 0.62500000000000 79.904 > 6 136 Br 0.07995041037932 0.92081237847110 0.62500000000000 79.904 > 6 137 Br 0.41328374371265 0.92081237847110 0.62500000000000 79.904 > 6 138 Br 0.74661707704599 0.92081237847110 0.62500000000000 79.904 > 6 139 Br 0.07995041037932 0.42081237847110 0.87500000000000 79.904 > 6 140 Br 0.41328374371265 0.42081237847110 0.87500000000000 79.904 > 6 141 Br 0.74661707704599 0.42081237847110 0.87500000000000 79.904 > 6 142 Br 0.07995041037932 0.92081237847110 0.87500000000000 79.904 > 6 143 Br 0.41328374371265 0.92081237847110 0.87500000000000 79.904 > 6 144 Br 0.74661707704599 0.92081237847110 0.87500000000000 79.904 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2845963 0.0000000 0.0000000 0.0000000 3.3132914 0.0000000 0.0000000 0.0000000 3.3729414 -------------------------- Born effective charges -------------------------- 1 Ca 2.2740939 0.2972959 0.0000000 0.0796243 2.3785725 0.0000000 0.0000000 0.0000000 2.5737900 2 Ca 2.2740939 -0.2972959 0.0000000 -0.0796243 2.3785725 0.0000000 0.0000000 0.0000000 2.5737900 3 Br -1.1370469 -0.5692728 0.0000000 -0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 4 Br -1.1370469 -0.5692728 0.0000000 -0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 5 Br -1.1370469 0.5692728 0.0000000 0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 6 Br -1.1370469 0.5692728 0.0000000 0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 4500/4500 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 568 Number of blocks in projector: 568 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (568, 558), data: False |-- (80, 80), data: True |-- (80, 80), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (138, 134), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.632 Solver_block: 160 / 160 - Time: 0.415 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.112 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 4500/4500 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 568 Number of blocks in projector: 568 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (568, 558), data: False |-- (80, 80), data: True |-- (80, 80), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (138, 134), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:12:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:12:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.502791230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.848022440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.295642510000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 3 Br 0.26014876886203 0.34162475694220 0.00000000000000 79.904 4 Br 0.73985123113797 0.65837524305780 0.00000000000000 79.904 5 Br 0.76014876886203 0.15837524305780 0.50000000000000 79.904 6 Br 0.23985123113796 0.84162475694220 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.508373690000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.696044880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.182570040000002 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 1 4 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 1 6 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 1 7 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 1 8 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 1 9 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 1 10 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 1 11 Ca 0.33333333333333 0.50000000000000 0.25000000000000 40.078 > 1 12 Ca 0.66666666666667 0.50000000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 14 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 1 15 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 1 16 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 17 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 1 18 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 1 19 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 1 20 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 1 21 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 1 22 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 1 23 Ca 0.33333333333333 0.50000000000000 0.75000000000000 40.078 > 1 24 Ca 0.66666666666667 0.50000000000000 0.75000000000000 40.078 > 1 25 Ca 0.16666666666667 0.25000000000000 0.12500000000000 40.078 > 25 26 Ca 0.50000000000000 0.25000000000000 0.12500000000000 40.078 > 25 27 Ca 0.83333333333333 0.25000000000000 0.12500000000000 40.078 > 25 28 Ca 0.16666666666667 0.75000000000000 0.12500000000000 40.078 > 25 29 Ca 0.50000000000000 0.75000000000000 0.12500000000000 40.078 > 25 30 Ca 0.83333333333333 0.75000000000000 0.12500000000000 40.078 > 25 31 Ca 0.16666666666667 0.25000000000000 0.37500000000000 40.078 > 25 32 Ca 0.50000000000000 0.25000000000000 0.37500000000000 40.078 > 25 33 Ca 0.83333333333333 0.25000000000000 0.37500000000000 40.078 > 25 34 Ca 0.16666666666667 0.75000000000000 0.37500000000000 40.078 > 25 35 Ca 0.50000000000000 0.75000000000000 0.37500000000000 40.078 > 25 36 Ca 0.83333333333333 0.75000000000000 0.37500000000000 40.078 > 25 37 Ca 0.16666666666667 0.25000000000000 0.62500000000000 40.078 > 25 38 Ca 0.50000000000000 0.25000000000000 0.62500000000000 40.078 > 25 39 Ca 0.83333333333333 0.25000000000000 0.62500000000000 40.078 > 25 40 Ca 0.16666666666667 0.75000000000000 0.62500000000000 40.078 > 25 41 Ca 0.50000000000000 0.75000000000000 0.62500000000000 40.078 > 25 42 Ca 0.83333333333333 0.75000000000000 0.62500000000000 40.078 > 25 43 Ca 0.16666666666667 0.25000000000000 0.87500000000000 40.078 > 25 44 Ca 0.50000000000000 0.25000000000000 0.87500000000000 40.078 > 25 45 Ca 0.83333333333333 0.25000000000000 0.87500000000000 40.078 > 25 46 Ca 0.16666666666667 0.75000000000000 0.87500000000000 40.078 > 25 47 Ca 0.50000000000000 0.75000000000000 0.87500000000000 40.078 > 25 48 Ca 0.83333333333333 0.75000000000000 0.87500000000000 40.078 > 25 49 Br 0.08671625628734 0.17081237847110 0.00000000000000 79.904 > 49 50 Br 0.42004958962068 0.17081237847110 0.00000000000000 79.904 > 49 51 Br 0.75338292295401 0.17081237847110 0.00000000000000 79.904 > 49 52 Br 0.08671625628734 0.67081237847110 0.00000000000000 79.904 > 49 53 Br 0.42004958962068 0.67081237847110 0.00000000000000 79.904 > 49 54 Br 0.75338292295401 0.67081237847110 0.00000000000000 79.904 > 49 55 Br 0.08671625628734 0.17081237847110 0.25000000000000 79.904 > 49 56 Br 0.42004958962068 0.17081237847110 0.25000000000000 79.904 > 49 57 Br 0.75338292295401 0.17081237847110 0.25000000000000 79.904 > 49 58 Br 0.08671625628734 0.67081237847110 0.25000000000000 79.904 > 49 59 Br 0.42004958962068 0.67081237847110 0.25000000000000 79.904 > 49 60 Br 0.75338292295401 0.67081237847110 0.25000000000000 79.904 > 49 61 Br 0.08671625628734 0.17081237847110 0.50000000000000 79.904 > 49 62 Br 0.42004958962068 0.17081237847110 0.50000000000000 79.904 > 49 63 Br 0.75338292295401 0.17081237847110 0.50000000000000 79.904 > 49 64 Br 0.08671625628734 0.67081237847110 0.50000000000000 79.904 > 49 65 Br 0.42004958962068 0.67081237847110 0.50000000000000 79.904 > 49 66 Br 0.75338292295401 0.67081237847110 0.50000000000000 79.904 > 49 67 Br 0.08671625628734 0.17081237847110 0.75000000000000 79.904 > 49 68 Br 0.42004958962068 0.17081237847110 0.75000000000000 79.904 > 49 69 Br 0.75338292295401 0.17081237847110 0.75000000000000 79.904 > 49 70 Br 0.08671625628734 0.67081237847110 0.75000000000000 79.904 > 49 71 Br 0.42004958962068 0.67081237847110 0.75000000000000 79.904 > 49 72 Br 0.75338292295401 0.67081237847110 0.75000000000000 79.904 > 49 73 Br 0.24661707704599 0.32918762152890 0.00000000000000 79.904 > 73 74 Br 0.57995041037932 0.32918762152890 0.00000000000000 79.904 > 73 75 Br 0.91328374371265 0.32918762152890 0.00000000000000 79.904 > 73 76 Br 0.24661707704599 0.82918762152890 0.00000000000000 79.904 > 73 77 Br 0.57995041037932 0.82918762152890 0.00000000000000 79.904 > 73 78 Br 0.91328374371265 0.82918762152890 0.00000000000000 79.904 > 73 79 Br 0.24661707704599 0.32918762152890 0.25000000000000 79.904 > 73 80 Br 0.57995041037932 0.32918762152890 0.25000000000000 79.904 > 73 81 Br 0.91328374371265 0.32918762152890 0.25000000000000 79.904 > 73 82 Br 0.24661707704599 0.82918762152890 0.25000000000000 79.904 > 73 83 Br 0.57995041037932 0.82918762152890 0.25000000000000 79.904 > 73 84 Br 0.91328374371265 0.82918762152890 0.25000000000000 79.904 > 73 85 Br 0.24661707704599 0.32918762152890 0.50000000000000 79.904 > 73 86 Br 0.57995041037932 0.32918762152890 0.50000000000000 79.904 > 73 87 Br 0.91328374371265 0.32918762152890 0.50000000000000 79.904 > 73 88 Br 0.24661707704599 0.82918762152890 0.50000000000000 79.904 > 73 89 Br 0.57995041037932 0.82918762152890 0.50000000000000 79.904 > 73 90 Br 0.91328374371265 0.82918762152890 0.50000000000000 79.904 > 73 91 Br 0.24661707704599 0.32918762152890 0.75000000000000 79.904 > 73 92 Br 0.57995041037932 0.32918762152890 0.75000000000000 79.904 > 73 93 Br 0.91328374371265 0.32918762152890 0.75000000000000 79.904 > 73 94 Br 0.24661707704599 0.82918762152890 0.75000000000000 79.904 > 73 95 Br 0.57995041037932 0.82918762152890 0.75000000000000 79.904 > 73 96 Br 0.91328374371265 0.82918762152890 0.75000000000000 79.904 > 73 97 Br 0.25338292295401 0.07918762152890 0.12500000000000 79.904 > 97 98 Br 0.58671625628734 0.07918762152890 0.12500000000000 79.904 > 97 99 Br 0.92004958962068 0.07918762152890 0.12500000000000 79.904 > 97 100 Br 0.25338292295401 0.57918762152890 0.12500000000000 79.904 > 97 101 Br 0.58671625628734 0.57918762152890 0.12500000000000 79.904 > 97 102 Br 0.92004958962068 0.57918762152890 0.12500000000000 79.904 > 97 103 Br 0.25338292295401 0.07918762152890 0.37500000000000 79.904 > 97 104 Br 0.58671625628734 0.07918762152890 0.37500000000000 79.904 > 97 105 Br 0.92004958962068 0.07918762152890 0.37500000000000 79.904 > 97 106 Br 0.25338292295401 0.57918762152890 0.37500000000000 79.904 > 97 107 Br 0.58671625628734 0.57918762152890 0.37500000000000 79.904 > 97 108 Br 0.92004958962068 0.57918762152890 0.37500000000000 79.904 > 97 109 Br 0.25338292295401 0.07918762152890 0.62500000000000 79.904 > 97 110 Br 0.58671625628734 0.07918762152890 0.62500000000000 79.904 > 97 111 Br 0.92004958962068 0.07918762152890 0.62500000000000 79.904 > 97 112 Br 0.25338292295401 0.57918762152890 0.62500000000000 79.904 > 97 113 Br 0.58671625628734 0.57918762152890 0.62500000000000 79.904 > 97 114 Br 0.92004958962068 0.57918762152890 0.62500000000000 79.904 > 97 115 Br 0.25338292295401 0.07918762152890 0.87500000000000 79.904 > 97 116 Br 0.58671625628734 0.07918762152890 0.87500000000000 79.904 > 97 117 Br 0.92004958962068 0.07918762152890 0.87500000000000 79.904 > 97 118 Br 0.25338292295401 0.57918762152890 0.87500000000000 79.904 > 97 119 Br 0.58671625628734 0.57918762152890 0.87500000000000 79.904 > 97 120 Br 0.92004958962068 0.57918762152890 0.87500000000000 79.904 > 97 121 Br 0.07995041037932 0.42081237847110 0.12500000000000 79.904 > 121 122 Br 0.41328374371265 0.42081237847110 0.12500000000000 79.904 > 121 123 Br 0.74661707704599 0.42081237847110 0.12500000000000 79.904 > 121 124 Br 0.07995041037932 0.92081237847110 0.12500000000000 79.904 > 121 125 Br 0.41328374371265 0.92081237847110 0.12500000000000 79.904 > 121 126 Br 0.74661707704599 0.92081237847110 0.12500000000000 79.904 > 121 127 Br 0.07995041037932 0.42081237847110 0.37500000000000 79.904 > 121 128 Br 0.41328374371265 0.42081237847110 0.37500000000000 79.904 > 121 129 Br 0.74661707704599 0.42081237847110 0.37500000000000 79.904 > 121 130 Br 0.07995041037932 0.92081237847110 0.37500000000000 79.904 > 121 131 Br 0.41328374371265 0.92081237847110 0.37500000000000 79.904 > 121 132 Br 0.74661707704599 0.92081237847110 0.37500000000000 79.904 > 121 133 Br 0.07995041037932 0.42081237847110 0.62500000000000 79.904 > 121 134 Br 0.41328374371265 0.42081237847110 0.62500000000000 79.904 > 121 135 Br 0.74661707704599 0.42081237847110 0.62500000000000 79.904 > 121 136 Br 0.07995041037932 0.92081237847110 0.62500000000000 79.904 > 121 137 Br 0.41328374371265 0.92081237847110 0.62500000000000 79.904 > 121 138 Br 0.74661707704599 0.92081237847110 0.62500000000000 79.904 > 121 139 Br 0.07995041037932 0.42081237847110 0.87500000000000 79.904 > 121 140 Br 0.41328374371265 0.42081237847110 0.87500000000000 79.904 > 121 141 Br 0.74661707704599 0.42081237847110 0.87500000000000 79.904 > 121 142 Br 0.07995041037932 0.92081237847110 0.87500000000000 79.904 > 121 143 Br 0.41328374371265 0.92081237847110 0.87500000000000 79.904 > 121 144 Br 0.74661707704599 0.92081237847110 0.87500000000000 79.904 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2845963 0.0000000 0.0000000 0.0000000 3.3132914 0.0000000 0.0000000 0.0000000 3.3729414 -------------------------- Born effective charges -------------------------- 1 Ca 2.2740939 0.2972959 0.0000000 0.0796243 2.3785725 0.0000000 0.0000000 0.0000000 2.5737900 2 Ca 2.2740939 -0.2972959 0.0000000 -0.0796243 2.3785725 0.0000000 0.0000000 0.0000000 2.5737900 3 Br -1.1370469 -0.5692728 0.0000000 -0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 4 Br -1.1370469 -0.5692728 0.0000000 -0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 5 Br -1.1370469 0.5692728 0.0000000 0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 6 Br -1.1370469 0.5692728 0.0000000 0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:12:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:12:25]------------------------- 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): [3 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.502791230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.848022440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.295642510000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 3 Br 0.26014876886203 0.34162475694220 0.00000000000000 79.904 4 Br 0.73985123113797 0.65837524305780 0.00000000000000 79.904 5 Br 0.76014876886203 0.15837524305780 0.50000000000000 79.904 6 Br 0.23985123113796 0.84162475694220 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.508373690000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.696044880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.182570040000002 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 1 4 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 1 6 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 1 7 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 1 8 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 1 9 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 1 10 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 1 11 Ca 0.33333333333333 0.50000000000000 0.25000000000000 40.078 > 1 12 Ca 0.66666666666667 0.50000000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 14 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 1 15 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 1 16 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 17 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 1 18 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 1 19 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 1 20 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 1 21 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 1 22 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 1 23 Ca 0.33333333333333 0.50000000000000 0.75000000000000 40.078 > 1 24 Ca 0.66666666666667 0.50000000000000 0.75000000000000 40.078 > 1 25 Ca 0.16666666666667 0.25000000000000 0.12500000000000 40.078 > 25 26 Ca 0.50000000000000 0.25000000000000 0.12500000000000 40.078 > 25 27 Ca 0.83333333333333 0.25000000000000 0.12500000000000 40.078 > 25 28 Ca 0.16666666666667 0.75000000000000 0.12500000000000 40.078 > 25 29 Ca 0.50000000000000 0.75000000000000 0.12500000000000 40.078 > 25 30 Ca 0.83333333333333 0.75000000000000 0.12500000000000 40.078 > 25 31 Ca 0.16666666666667 0.25000000000000 0.37500000000000 40.078 > 25 32 Ca 0.50000000000000 0.25000000000000 0.37500000000000 40.078 > 25 33 Ca 0.83333333333333 0.25000000000000 0.37500000000000 40.078 > 25 34 Ca 0.16666666666667 0.75000000000000 0.37500000000000 40.078 > 25 35 Ca 0.50000000000000 0.75000000000000 0.37500000000000 40.078 > 25 36 Ca 0.83333333333333 0.75000000000000 0.37500000000000 40.078 > 25 37 Ca 0.16666666666667 0.25000000000000 0.62500000000000 40.078 > 25 38 Ca 0.50000000000000 0.25000000000000 0.62500000000000 40.078 > 25 39 Ca 0.83333333333333 0.25000000000000 0.62500000000000 40.078 > 25 40 Ca 0.16666666666667 0.75000000000000 0.62500000000000 40.078 > 25 41 Ca 0.50000000000000 0.75000000000000 0.62500000000000 40.078 > 25 42 Ca 0.83333333333333 0.75000000000000 0.62500000000000 40.078 > 25 43 Ca 0.16666666666667 0.25000000000000 0.87500000000000 40.078 > 25 44 Ca 0.50000000000000 0.25000000000000 0.87500000000000 40.078 > 25 45 Ca 0.83333333333333 0.25000000000000 0.87500000000000 40.078 > 25 46 Ca 0.16666666666667 0.75000000000000 0.87500000000000 40.078 > 25 47 Ca 0.50000000000000 0.75000000000000 0.87500000000000 40.078 > 25 48 Ca 0.83333333333333 0.75000000000000 0.87500000000000 40.078 > 25 49 Br 0.08671625628734 0.17081237847110 0.00000000000000 79.904 > 49 50 Br 0.42004958962068 0.17081237847110 0.00000000000000 79.904 > 49 51 Br 0.75338292295401 0.17081237847110 0.00000000000000 79.904 > 49 52 Br 0.08671625628734 0.67081237847110 0.00000000000000 79.904 > 49 53 Br 0.42004958962068 0.67081237847110 0.00000000000000 79.904 > 49 54 Br 0.75338292295401 0.67081237847110 0.00000000000000 79.904 > 49 55 Br 0.08671625628734 0.17081237847110 0.25000000000000 79.904 > 49 56 Br 0.42004958962068 0.17081237847110 0.25000000000000 79.904 > 49 57 Br 0.75338292295401 0.17081237847110 0.25000000000000 79.904 > 49 58 Br 0.08671625628734 0.67081237847110 0.25000000000000 79.904 > 49 59 Br 0.42004958962068 0.67081237847110 0.25000000000000 79.904 > 49 60 Br 0.75338292295401 0.67081237847110 0.25000000000000 79.904 > 49 61 Br 0.08671625628734 0.17081237847110 0.50000000000000 79.904 > 49 62 Br 0.42004958962068 0.17081237847110 0.50000000000000 79.904 > 49 63 Br 0.75338292295401 0.17081237847110 0.50000000000000 79.904 > 49 64 Br 0.08671625628734 0.67081237847110 0.50000000000000 79.904 > 49 65 Br 0.42004958962068 0.67081237847110 0.50000000000000 79.904 > 49 66 Br 0.75338292295401 0.67081237847110 0.50000000000000 79.904 > 49 67 Br 0.08671625628734 0.17081237847110 0.75000000000000 79.904 > 49 68 Br 0.42004958962068 0.17081237847110 0.75000000000000 79.904 > 49 69 Br 0.75338292295401 0.17081237847110 0.75000000000000 79.904 > 49 70 Br 0.08671625628734 0.67081237847110 0.75000000000000 79.904 > 49 71 Br 0.42004958962068 0.67081237847110 0.75000000000000 79.904 > 49 72 Br 0.75338292295401 0.67081237847110 0.75000000000000 79.904 > 49 73 Br 0.24661707704599 0.32918762152890 0.00000000000000 79.904 > 73 74 Br 0.57995041037932 0.32918762152890 0.00000000000000 79.904 > 73 75 Br 0.91328374371265 0.32918762152890 0.00000000000000 79.904 > 73 76 Br 0.24661707704599 0.82918762152890 0.00000000000000 79.904 > 73 77 Br 0.57995041037932 0.82918762152890 0.00000000000000 79.904 > 73 78 Br 0.91328374371265 0.82918762152890 0.00000000000000 79.904 > 73 79 Br 0.24661707704599 0.32918762152890 0.25000000000000 79.904 > 73 80 Br 0.57995041037932 0.32918762152890 0.25000000000000 79.904 > 73 81 Br 0.91328374371265 0.32918762152890 0.25000000000000 79.904 > 73 82 Br 0.24661707704599 0.82918762152890 0.25000000000000 79.904 > 73 83 Br 0.57995041037932 0.82918762152890 0.25000000000000 79.904 > 73 84 Br 0.91328374371265 0.82918762152890 0.25000000000000 79.904 > 73 85 Br 0.24661707704599 0.32918762152890 0.50000000000000 79.904 > 73 86 Br 0.57995041037932 0.32918762152890 0.50000000000000 79.904 > 73 87 Br 0.91328374371265 0.32918762152890 0.50000000000000 79.904 > 73 88 Br 0.24661707704599 0.82918762152890 0.50000000000000 79.904 > 73 89 Br 0.57995041037932 0.82918762152890 0.50000000000000 79.904 > 73 90 Br 0.91328374371265 0.82918762152890 0.50000000000000 79.904 > 73 91 Br 0.24661707704599 0.32918762152890 0.75000000000000 79.904 > 73 92 Br 0.57995041037932 0.32918762152890 0.75000000000000 79.904 > 73 93 Br 0.91328374371265 0.32918762152890 0.75000000000000 79.904 > 73 94 Br 0.24661707704599 0.82918762152890 0.75000000000000 79.904 > 73 95 Br 0.57995041037932 0.82918762152890 0.75000000000000 79.904 > 73 96 Br 0.91328374371265 0.82918762152890 0.75000000000000 79.904 > 73 97 Br 0.25338292295401 0.07918762152890 0.12500000000000 79.904 > 97 98 Br 0.58671625628734 0.07918762152890 0.12500000000000 79.904 > 97 99 Br 0.92004958962068 0.07918762152890 0.12500000000000 79.904 > 97 100 Br 0.25338292295401 0.57918762152890 0.12500000000000 79.904 > 97 101 Br 0.58671625628734 0.57918762152890 0.12500000000000 79.904 > 97 102 Br 0.92004958962068 0.57918762152890 0.12500000000000 79.904 > 97 103 Br 0.25338292295401 0.07918762152890 0.37500000000000 79.904 > 97 104 Br 0.58671625628734 0.07918762152890 0.37500000000000 79.904 > 97 105 Br 0.92004958962068 0.07918762152890 0.37500000000000 79.904 > 97 106 Br 0.25338292295401 0.57918762152890 0.37500000000000 79.904 > 97 107 Br 0.58671625628734 0.57918762152890 0.37500000000000 79.904 > 97 108 Br 0.92004958962068 0.57918762152890 0.37500000000000 79.904 > 97 109 Br 0.25338292295401 0.07918762152890 0.62500000000000 79.904 > 97 110 Br 0.58671625628734 0.07918762152890 0.62500000000000 79.904 > 97 111 Br 0.92004958962068 0.07918762152890 0.62500000000000 79.904 > 97 112 Br 0.25338292295401 0.57918762152890 0.62500000000000 79.904 > 97 113 Br 0.58671625628734 0.57918762152890 0.62500000000000 79.904 > 97 114 Br 0.92004958962068 0.57918762152890 0.62500000000000 79.904 > 97 115 Br 0.25338292295401 0.07918762152890 0.87500000000000 79.904 > 97 116 Br 0.58671625628734 0.07918762152890 0.87500000000000 79.904 > 97 117 Br 0.92004958962068 0.07918762152890 0.87500000000000 79.904 > 97 118 Br 0.25338292295401 0.57918762152890 0.87500000000000 79.904 > 97 119 Br 0.58671625628734 0.57918762152890 0.87500000000000 79.904 > 97 120 Br 0.92004958962068 0.57918762152890 0.87500000000000 79.904 > 97 121 Br 0.07995041037932 0.42081237847110 0.12500000000000 79.904 > 121 122 Br 0.41328374371265 0.42081237847110 0.12500000000000 79.904 > 121 123 Br 0.74661707704599 0.42081237847110 0.12500000000000 79.904 > 121 124 Br 0.07995041037932 0.92081237847110 0.12500000000000 79.904 > 121 125 Br 0.41328374371265 0.92081237847110 0.12500000000000 79.904 > 121 126 Br 0.74661707704599 0.92081237847110 0.12500000000000 79.904 > 121 127 Br 0.07995041037932 0.42081237847110 0.37500000000000 79.904 > 121 128 Br 0.41328374371265 0.42081237847110 0.37500000000000 79.904 > 121 129 Br 0.74661707704599 0.42081237847110 0.37500000000000 79.904 > 121 130 Br 0.07995041037932 0.92081237847110 0.37500000000000 79.904 > 121 131 Br 0.41328374371265 0.92081237847110 0.37500000000000 79.904 > 121 132 Br 0.74661707704599 0.92081237847110 0.37500000000000 79.904 > 121 133 Br 0.07995041037932 0.42081237847110 0.62500000000000 79.904 > 121 134 Br 0.41328374371265 0.42081237847110 0.62500000000000 79.904 > 121 135 Br 0.74661707704599 0.42081237847110 0.62500000000000 79.904 > 121 136 Br 0.07995041037932 0.92081237847110 0.62500000000000 79.904 > 121 137 Br 0.41328374371265 0.92081237847110 0.62500000000000 79.904 > 121 138 Br 0.74661707704599 0.92081237847110 0.62500000000000 79.904 > 121 139 Br 0.07995041037932 0.42081237847110 0.87500000000000 79.904 > 121 140 Br 0.41328374371265 0.42081237847110 0.87500000000000 79.904 > 121 141 Br 0.74661707704599 0.42081237847110 0.87500000000000 79.904 > 121 142 Br 0.07995041037932 0.92081237847110 0.87500000000000 79.904 > 121 143 Br 0.41328374371265 0.92081237847110 0.87500000000000 79.904 > 121 144 Br 0.74661707704599 0.92081237847110 0.87500000000000 79.904 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2845963 0.0000000 0.0000000 0.0000000 3.3132914 0.0000000 0.0000000 0.0000000 3.3729414 -------------------------- Born effective charges -------------------------- 1 Ca 2.2740939 0.2972959 0.0000000 0.0796243 2.3785725 0.0000000 0.0000000 0.0000000 2.5737900 2 Ca 2.2740939 -0.2972959 0.0000000 -0.0796243 2.3785725 0.0000000 0.0000000 0.0000000 2.5737900 3 Br -1.1370469 -0.5692728 0.0000000 -0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 4 Br -1.1370469 -0.5692728 0.0000000 -0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 5 Br -1.1370469 0.5692728 0.0000000 0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 6 Br -1.1370469 0.5692728 0.0000000 0.5839234 -1.1892862 0.0000000 0.0000000 0.0000000 -1.2868950 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 7 12 ] 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: 0.72, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 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 1.108 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.528 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 6.346 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 14.638 0.000 0.000) 14.638 0.482 ( 21.599 0.000 0.000) 21.599 0.519 ( 24.382 0.000 0.000) 24.382 1.107 ( 0.861 0.000 0.000) 0.861 1.429 ( 8.451 0.000 0.000) 8.451 1.473 ( -3.185 0.000 0.000) 3.185 2.022 ( -1.280 0.000 0.000) 1.280 2.073 ( 5.873 0.000 0.000) 5.873 2.883 ( 0.369 0.000 0.000) 0.369 2.906 ( 0.089 0.000 0.000) 0.089 3.742 ( -6.577 0.000 0.000) 6.577 4.400 ( -14.505 0.000 0.000) 14.505 5.291 ( 5.604 0.000 0.000) 5.604 5.529 ( 0.126 0.000 0.000) 0.126 5.560 ( -0.182 0.000 0.000) 0.182 5.802 ( -1.436 0.000 0.000) 1.436 6.408 ( 6.235 0.000 0.000) 6.235 7.357 ( -2.923 0.000 0.000) 2.923 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 13.950 0.000 0.000) 13.950 0.780 ( 9.300 0.000 0.000) 9.300 0.839 ( 7.000 0.000 0.000) 7.000 1.224 ( 12.791 0.000 0.000) 12.791 1.383 ( -6.166 0.000 0.000) 6.166 1.675 ( 14.560 0.000 0.000) 14.560 2.010 ( 2.143 0.000 0.000) 2.143 2.244 ( 11.941 0.000 0.000) 11.941 2.892 ( 0.525 0.000 0.000) 0.525 2.908 ( 0.108 0.000 0.000) 0.108 3.559 ( -12.129 0.000 0.000) 12.129 4.052 ( -20.755 0.000 0.000) 20.755 5.404 ( 5.807 0.000 0.000) 5.807 5.532 ( 0.218 0.000 0.000) 0.218 5.555 ( -0.297 0.000 0.000) 0.297 5.761 ( -2.814 0.000 0.000) 2.814 6.568 ( 9.865 0.000 0.000) 9.865 7.275 ( -5.658 0.000 0.000) 5.658 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 12.751 0.000 0.000) 12.751 0.878 ( 2.112 0.000 0.000) 2.112 0.886 ( 0.529 0.000 0.000) 0.529 1.238 ( -8.808 0.000 0.000) 8.808 1.492 ( 12.585 0.000 0.000) 12.585 1.787 ( -2.416 0.000 0.000) 2.416 2.246 ( 20.048 0.000 0.000) 20.048 2.513 ( 14.171 0.000 0.000) 14.171 2.902 ( 0.430 0.000 0.000) 0.430 2.910 ( 0.008 0.000 0.000) 0.008 3.304 ( -12.568 0.000 0.000) 12.568 3.631 ( -22.244 0.000 0.000) 22.244 5.511 ( 5.353 0.000 0.000) 5.353 5.537 ( 0.272 0.000 0.000) 0.272 5.549 ( -0.328 0.000 0.000) 0.328 5.695 ( -4.007 0.000 0.000) 4.007 6.769 ( 10.724 0.000 0.000) 10.724 7.142 ( -8.034 0.000 0.000) 8.034 ======================= Grid point 4 (5/140) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -0.106 0.000 0.000) 0.106 0.892 ( 0.106 0.000 0.000) 0.106 1.047 ( -11.026 0.000 0.000) 11.026 1.047 ( 11.026 0.000 0.000) 11.026 1.684 ( -7.604 0.000 0.000) 7.604 1.684 ( 7.604 0.000 0.000) 7.604 2.589 ( -10.799 0.000 0.000) 10.799 2.589 ( 10.799 0.000 0.000) 10.799 2.908 ( -0.202 0.000 0.000) 0.202 2.908 ( 0.202 0.000 0.000) 0.202 3.261 ( -12.322 0.000 0.000) 12.322 3.261 ( 12.322 0.000 0.000) 12.322 5.543 ( -0.309 0.000 0.000) 0.309 5.543 ( 0.309 0.000 0.000) 0.309 5.609 ( -4.850 0.000 0.000) 4.850 5.609 ( 4.850 0.000 0.000) 4.850 6.969 ( -9.851 0.000 0.000) 9.851 6.969 ( 9.851 0.000 0.000) 9.851 ======================= Grid point 9 (6/140) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 0.000 16.830 0.000) 16.830 0.520 ( 0.000 21.933 0.000) 21.933 0.608 ( 0.000 26.566 0.000) 26.566 1.117 ( 0.000 0.996 0.000) 0.996 1.472 ( 0.000 -3.034 0.000) 3.034 1.683 ( 0.000 11.229 0.000) 11.229 1.810 ( 0.000 1.262 0.000) 1.262 2.078 ( 0.000 5.682 0.000) 5.682 2.884 ( 0.000 0.377 0.000) 0.377 2.907 ( 0.000 0.114 0.000) 0.114 3.765 ( 0.000 -4.035 0.000) 4.035 4.337 ( 0.000 -18.106 0.000) 18.106 5.360 ( 0.000 5.561 0.000) 5.561 5.529 ( 0.000 0.146 0.000) 0.146 5.560 ( 0.000 -0.173 0.000) 0.173 6.174 ( 0.000 -7.523 0.000) 7.523 6.193 ( 0.000 8.468 0.000) 8.468 7.283 ( 0.000 -3.967 0.000) 3.967 ======================= Grid point 10 (7/140) ======================= q-point: ( 0.12 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 3.929 12.348 0.000) 12.958 0.450 ( 8.345 12.625 0.000) 15.133 0.900 ( 12.494 15.784 0.000) 20.131 1.125 ( 1.765 2.225 0.000) 2.840 1.444 ( -2.926 -2.796 0.000) 4.047 1.514 ( -2.371 6.317 0.000) 6.747 1.942 ( 1.113 -3.534 0.000) 3.705 2.206 ( 12.832 12.841 0.000) 18.154 2.887 ( 0.342 0.352 0.000) 0.490 2.908 ( 0.095 0.119 0.000) 0.152 3.647 ( -11.443 -8.532 0.000) 14.274 4.321 ( -3.633 -9.843 0.000) 10.491 5.307 ( -1.271 4.641 0.000) 4.811 5.530 ( 0.110 0.131 0.000) 0.171 5.558 ( -0.166 -0.158 0.000) 0.229 6.040 ( -7.536 11.457 0.000) 13.713 6.311 ( 7.132 -7.132 0.000) 10.086 7.269 ( -2.323 -6.375 0.000) 6.785 ======================= Grid point 11 (8/140) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 17.318 -6.578 0.000) 18.525 0.642 ( 10.968 7.157 0.000) 13.097 1.000 ( 0.337 8.520 0.000) 8.526 1.220 ( 8.187 0.619 0.000) 8.210 1.361 ( -5.646 -2.083 0.000) 6.018 1.610 ( 9.859 -4.287 0.000) 10.751 1.917 ( -2.383 -4.637 0.000) 5.213 2.487 ( 14.726 16.152 0.000) 21.857 2.896 ( 0.489 0.294 0.000) 0.571 2.910 ( 0.118 0.134 0.000) 0.179 3.375 ( -14.849 -12.589 0.000) 19.467 4.172 ( -11.578 6.482 0.000) 13.269 5.347 ( 4.483 -2.340 0.000) 5.057 5.533 ( 0.191 0.091 0.000) 0.212 5.554 ( -0.271 -0.119 0.000) 0.296 5.890 ( -8.102 8.110 0.000) 11.464 6.472 ( 9.544 -8.269 0.000) 12.628 7.188 ( -5.887 -7.568 0.000) 9.588 ======================= Grid point 12 (9/140) ======================= q-point: ( 0.38 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 10.982 3.436 0.000) 11.507 0.860 ( 6.728 -0.136 0.000) 6.729 0.984 ( -1.607 6.735 0.000) 6.924 1.229 ( -8.000 -0.879 0.000) 8.048 1.443 ( 13.333 -4.847 0.000) 14.187 1.758 ( -0.151 -3.075 0.000) 3.079 1.949 ( 11.441 -16.097 0.000) 19.749 2.610 ( -7.606 -7.481 0.000) 10.668 2.904 ( 0.400 0.234 0.000) 0.464 2.911 ( 0.023 0.157 0.000) 0.159 3.243 ( 6.642 8.243 0.000) 10.586 3.892 ( -17.140 16.493 0.000) 23.787 5.453 ( 6.255 -4.523 0.000) 7.719 5.537 ( 0.243 0.040 0.000) 0.246 5.548 ( -0.299 -0.068 0.000) 0.306 5.732 ( -8.108 1.990 0.000) 8.348 6.668 ( 10.596 -8.905 0.000) 13.841 7.049 ( -8.449 -8.400 0.000) 11.914 ======================= Grid point 13 (10/140) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -2.815 4.312 0.000) 5.150 0.942 ( 2.815 4.312 0.000) 5.150 1.057 ( -9.845 0.897 0.000) 9.885 1.057 ( 9.845 0.897 0.000) 9.885 1.657 ( -8.410 -2.714 0.000) 8.837 1.657 ( 8.410 -2.714 0.000) 8.837 2.291 ( -20.468 -21.870 0.000) 29.954 2.291 ( 20.468 -21.870 0.000) 29.954 2.910 ( -0.181 0.189 0.000) 0.262 2.910 ( 0.181 0.189 0.000) 0.262 3.536 ( -19.022 19.900 0.000) 27.529 3.536 ( 19.022 19.900 0.000) 27.529 5.542 ( -0.279 -0.014 0.000) 0.280 5.542 ( 0.279 -0.014 0.000) 0.280 5.583 ( -7.311 -2.699 0.000) 7.793 5.583 ( 7.311 -2.699 0.000) 7.793 6.869 ( -10.091 -8.937 0.000) 13.480 6.869 ( 10.091 -8.937 0.000) 13.480 ======================= Grid point 18 (11/140) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 15.105 0.000) 15.105 0.873 ( 0.000 11.768 0.000) 11.768 1.024 ( 0.000 9.571 0.000) 9.571 1.190 ( 0.000 9.298 0.000) 9.298 1.376 ( 0.000 -6.191 0.000) 6.191 1.778 ( 0.000 -4.288 0.000) 4.288 2.035 ( 0.000 21.935 0.000) 21.935 2.327 ( 0.000 17.275 0.000) 17.275 2.894 ( 0.000 0.527 0.000) 0.527 2.909 ( 0.000 0.087 0.000) 0.087 3.630 ( 0.000 -9.103 0.000) 9.103 3.887 ( 0.000 -23.713 0.000) 23.713 5.463 ( 0.000 4.468 0.000) 4.468 5.534 ( 0.000 0.268 0.000) 0.268 5.555 ( 0.000 -0.301 0.000) 0.301 5.969 ( 0.000 -11.332 0.000) 11.332 6.427 ( 0.000 13.094 0.000) 13.094 7.160 ( 0.000 -7.742 0.000) 7.742 ======================= Grid point 19 (12/140) ======================= q-point: ( 0.12 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 3.550 13.427 0.000) 13.888 0.739 ( -8.884 18.447 0.000) 20.475 1.084 ( 2.697 2.605 0.000) 3.750 1.249 ( 5.059 9.387 0.000) 10.663 1.355 ( -2.162 -5.726 0.000) 6.120 1.657 ( -10.196 5.158 0.000) 11.426 1.915 ( -5.014 3.688 0.000) 6.224 2.563 ( 14.403 17.609 0.000) 22.749 2.896 ( 0.276 0.490 0.000) 0.562 2.910 ( 0.112 0.098 0.000) 0.149 3.402 ( -15.046 -12.919 0.000) 19.831 4.064 ( 11.148 -13.709 0.000) 17.670 5.421 ( -3.782 5.430 0.000) 6.617 5.534 ( 0.066 0.242 0.000) 0.251 5.553 ( -0.122 -0.276 0.000) 0.302 6.000 ( 1.651 -12.229 0.000) 12.340 6.373 ( -4.431 11.711 0.000) 12.521 7.111 ( -4.808 -8.891 0.000) 10.108 ======================= Grid point 20 (13/140) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 3.355 11.032 0.000) 11.530 0.823 ( 5.901 9.492 0.000) 11.177 1.130 ( 2.700 2.999 0.000) 4.035 1.293 ( -1.790 6.725 0.000) 6.959 1.294 ( -4.127 -4.344 0.000) 5.992 1.552 ( 1.298 -1.051 0.000) 1.671 1.836 ( -4.157 -3.045 0.000) 5.153 2.616 ( -12.846 -10.814 0.000) 16.792 2.903 ( 0.399 0.403 0.000) 0.567 2.913 ( 0.150 0.131 0.000) 0.199 3.309 ( 9.615 12.595 0.000) 15.846 4.224 ( 4.385 -2.068 0.000) 4.849 5.349 ( -2.754 2.417 0.000) 3.664 5.536 ( 0.119 0.173 0.000) 0.210 5.550 ( -0.199 -0.207 0.000) 0.287 5.941 ( -8.896 -6.919 0.000) 11.270 6.347 ( 3.304 1.060 0.000) 3.470 6.989 ( -7.595 -10.997 0.000) 13.365 ======================= Grid point 21 (14/140) ======================= q-point: ( 0.38 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 12.479 -0.610 0.000) 12.494 0.947 ( 6.846 5.058 0.000) 8.512 1.146 ( -3.343 8.410 0.000) 9.050 1.199 ( -5.699 -2.065 0.000) 6.061 1.310 ( 8.238 -6.457 0.000) 10.467 1.645 ( 6.630 -6.116 0.000) 9.020 1.741 ( -5.819 -5.131 0.000) 7.758 2.231 ( -22.893 -23.145 0.000) 32.555 2.910 ( 0.323 0.311 0.000) 0.448 2.915 ( 0.066 0.177 0.000) 0.189 3.621 ( 19.000 22.615 0.000) 29.537 4.201 ( -7.057 11.888 0.000) 13.825 5.350 ( 3.444 -4.685 0.000) 5.815 5.539 ( 0.159 0.081 0.000) 0.179 5.546 ( -0.216 -0.116 0.000) 0.246 5.712 ( -13.092 -5.363 0.000) 14.148 6.470 ( 8.385 -7.539 0.000) 11.276 6.827 ( -9.133 -11.959 0.000) 15.048 ======================= Grid point 22 (15/140) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -7.336 3.881 0.000) 8.299 1.039 ( 7.336 3.881 0.000) 8.299 1.079 ( -6.681 1.095 0.000) 6.770 1.079 ( 6.681 1.095 0.000) 6.770 1.557 ( -13.151 -7.717 0.000) 15.248 1.557 ( 13.151 -7.717 0.000) 15.248 1.844 ( -14.834 -17.611 0.000) 23.026 1.844 ( 14.834 -17.611 0.000) 23.026 2.915 ( -0.124 0.236 0.000) 0.266 2.915 ( 0.124 0.236 0.000) 0.266 3.969 ( -16.109 20.508 0.000) 26.078 3.969 ( 16.109 20.508 0.000) 26.078 5.483 ( -10.014 -7.129 0.000) 12.293 5.483 ( 10.014 -7.129 0.000) 12.293 5.542 ( -0.195 -0.018 0.000) 0.196 5.542 ( 0.195 -0.018 0.000) 0.196 6.645 ( -9.536 -10.992 0.000) 14.552 6.645 ( 9.536 -10.992 0.000) 14.552 ======================= Grid point 27 (16/140) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 0.000 12.520 0.000) 12.520 1.033 ( 0.000 4.342 0.000) 4.342 1.079 ( 0.000 -0.448 0.000) 0.448 1.213 ( 0.000 -9.431 0.000) 9.431 1.442 ( 0.000 11.496 0.000) 11.496 1.646 ( 0.000 -8.120 0.000) 8.120 2.526 ( 0.000 22.080 0.000) 22.080 2.681 ( 0.000 11.359 0.000) 11.359 2.904 ( 0.000 0.394 0.000) 0.394 2.909 ( 0.000 -0.121 0.000) 0.121 3.400 ( 0.000 -11.140 0.000) 11.140 3.419 ( 0.000 -17.322 0.000) 17.322 5.540 ( 0.000 0.345 0.000) 0.345 5.548 ( 0.000 -0.360 0.000) 0.360 5.569 ( 0.000 6.264 0.000) 6.264 5.739 ( 0.000 -9.970 0.000) 9.970 6.708 ( 0.000 13.242 0.000) 13.242 6.963 ( 0.000 -11.030 0.000) 11.030 ======================= Grid point 28 (17/140) ======================= q-point: ( 0.12 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 0.876 11.517 0.000) 11.550 1.010 ( -2.096 7.522 0.000) 7.808 1.093 ( 1.290 -1.355 0.000) 1.870 1.204 ( -0.915 -8.737 0.000) 8.785 1.451 ( 0.771 9.446 0.000) 9.478 1.623 ( -2.638 -6.417 0.000) 6.938 2.204 ( -20.962 20.924 0.000) 29.618 2.630 ( -15.947 -14.946 0.000) 21.856 2.906 ( 0.203 0.362 0.000) 0.414 2.911 ( 0.146 -0.099 0.000) 0.177 3.378 ( 12.666 14.179 0.000) 19.012 3.744 ( 18.106 -17.285 0.000) 25.032 5.540 ( 0.005 0.314 0.000) 0.314 5.544 ( -2.867 7.083 0.000) 7.642 5.547 ( -0.062 -0.329 0.000) 0.335 5.737 ( -0.665 -11.499 0.000) 11.518 6.639 ( -6.550 12.990 0.000) 14.548 6.897 ( -6.413 -11.513 0.000) 13.179 ======================= Grid point 29 (18/140) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -2.837 13.268 0.000) 13.568 1.016 ( 1.617 8.742 0.000) 8.890 1.129 ( 2.454 -3.316 0.000) 4.125 1.179 ( -1.695 -6.712 0.000) 6.923 1.449 ( -2.843 6.799 0.000) 7.370 1.544 ( -4.097 -1.592 0.000) 4.395 1.857 ( -13.463 8.594 0.000) 15.972 2.213 ( -23.988 -22.107 0.000) 32.621 2.911 ( 0.294 0.282 0.000) 0.407 2.914 ( 0.208 -0.044 0.000) 0.212 3.714 ( 19.374 20.866 0.000) 28.473 4.074 ( 15.699 -12.525 0.000) 20.083 5.451 ( -6.703 7.767 0.000) 10.260 5.540 ( 0.016 0.231 0.000) 0.231 5.545 ( -0.097 -0.246 0.000) 0.264 5.681 ( -5.979 -13.775 0.000) 15.017 6.500 ( -6.455 10.806 0.000) 12.587 6.745 ( -8.681 -12.127 0.000) 14.914 ======================= Grid point 30 (19/140) ======================= q-point: ( 0.38 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 1.429 10.207 0.000) 10.306 1.053 ( 2.132 4.807 0.000) 5.258 1.141 ( -2.203 -3.532 0.000) 4.163 1.170 ( -0.404 -8.994 0.000) 9.003 1.327 ( -4.811 9.071 0.000) 10.268 1.523 ( -0.927 -7.889 0.000) 7.944 1.672 ( -7.563 -0.227 0.000) 7.566 1.799 ( -15.966 -14.363 0.000) 21.475 2.916 ( 0.226 0.189 0.000) 0.295 2.918 ( 0.135 0.028 0.000) 0.138 4.075 ( 17.311 18.881 0.000) 25.616 4.318 ( 8.346 -2.678 0.000) 8.765 5.317 ( -5.635 3.428 0.000) 6.596 5.504 ( -11.435 -12.439 0.000) 16.896 5.541 ( 0.038 0.117 0.000) 0.123 5.543 ( -0.096 -0.133 0.000) 0.164 6.431 ( -0.477 3.724 0.000) 3.754 6.587 ( -7.379 -10.290 0.000) 12.662 ======================= Grid point 31 (20/140) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -9.065 -3.297 0.000) 9.646 1.043 ( 9.065 -3.297 0.000) 9.646 1.097 ( -2.348 0.480 0.000) 2.397 1.097 ( 2.348 0.480 0.000) 2.397 1.388 ( -8.759 -4.091 0.000) 9.667 1.388 ( 8.759 -4.091 0.000) 9.667 1.640 ( -3.641 -3.763 0.000) 5.236 1.640 ( 3.641 -3.763 0.000) 5.236 2.919 ( -0.044 0.105 0.000) 0.114 2.919 ( 0.044 0.105 0.000) 0.114 4.331 ( -7.585 11.649 0.000) 13.900 4.331 ( 7.585 11.649 0.000) 13.900 5.313 ( -6.175 -6.973 0.000) 9.314 5.313 ( 6.175 -6.973 0.000) 9.314 5.542 ( -0.070 -0.008 0.000) 0.070 5.542 ( 0.070 -0.008 0.000) 0.070 6.472 ( -4.349 -4.630 0.000) 6.352 6.472 ( 4.349 -4.630 0.000) 6.352 ======================= Grid point 63 (21/140) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 0.000 0.000 15.115) 15.115 0.329 ( 0.000 0.000 16.912) 16.912 0.618 ( 0.000 0.000 28.230) 28.230 1.175 ( 0.000 0.000 8.310) 8.310 1.334 ( 0.000 0.000 -1.834) 1.834 1.666 ( 0.000 0.000 14.700) 14.700 1.742 ( 0.000 0.000 -3.908) 3.908 2.036 ( 0.000 0.000 0.717) 0.717 2.902 ( 0.000 0.000 2.123) 2.123 2.941 ( 0.000 0.000 3.292) 3.292 3.798 ( 0.000 0.000 -0.767) 0.767 4.522 ( 0.000 0.000 -3.331) 3.331 5.222 ( 0.000 0.000 -0.269) 0.269 5.275 ( 0.000 0.000 -0.353) 0.353 5.587 ( 0.000 0.000 5.913) 5.913 6.012 ( 0.000 0.000 -8.937) 8.937 6.248 ( 0.000 0.000 -9.797) 9.797 7.676 ( 0.000 0.000 -2.378) 2.378 ======================= Grid point 64 (22/140) ======================= q-point: ( 0.12 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 12.185 0.000 10.482) 16.073 0.559 ( 16.316 0.000 7.624) 18.009 0.754 ( 11.468 0.000 18.635) 21.881 1.176 ( 1.659 0.000 9.388) 9.533 1.404 ( 7.718 0.000 -2.199) 8.025 1.633 ( -3.327 0.000 14.148) 14.534 1.938 ( 13.118 0.000 -8.594) 15.683 2.026 ( -0.871 0.000 1.147) 1.440 2.908 ( 0.581 0.000 2.320) 2.392 2.952 ( 0.674 0.000 3.826) 3.885 3.710 ( -7.833 0.000 -1.796) 8.036 4.373 ( -14.047 0.000 -2.751) 14.314 5.284 ( 5.307 0.000 -0.651) 5.346 5.394 ( 7.389 0.000 -5.217) 9.045 5.589 ( 0.252 0.000 6.005) 6.010 5.952 ( -4.844 0.000 -1.319) 5.021 6.310 ( 6.156 0.000 -9.861) 11.625 7.443 ( -14.200 0.000 3.868) 14.717 ======================= Grid point 65 (23/140) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 12.839 0.000 9.547) 16.000 0.800 ( 7.913 0.000 2.548) 8.313 0.908 ( 3.100 0.000 5.950) 6.709 1.305 ( 11.666 0.000 10.250) 15.529 1.527 ( -5.509 0.000 12.453) 13.617 1.640 ( 12.617 0.000 -3.070) 12.985 2.024 ( 2.258 0.000 2.018) 3.029 2.190 ( 13.821 0.000 -5.020) 14.704 2.923 ( 0.921 0.000 2.791) 2.939 2.962 ( 0.479 0.000 4.766) 4.790 3.516 ( -12.158 0.000 -3.326) 12.605 4.035 ( -20.215 0.000 -1.693) 20.286 5.390 ( 5.221 0.000 -1.308) 5.382 5.489 ( 2.828 0.000 -3.691) 4.650 5.598 ( 0.732 0.000 6.339) 6.381 5.859 ( -4.712 0.000 3.525) 5.885 6.467 ( 9.742 0.000 -9.993) 13.956 7.226 ( -9.348 0.000 -3.608) 10.020 ======================= Grid point 66 (24/140) ======================= q-point: ( 0.38 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 1.982 0.000 1.381) 2.415 0.893 ( 3.195 0.000 4.504) 5.522 0.970 ( 9.111 0.000 8.623) 12.545 1.380 ( -9.119 0.000 12.080) 15.135 1.535 ( 10.616 0.000 5.525) 11.967 1.772 ( -0.483 0.000 -0.996) 1.107 2.217 ( 16.952 0.000 -2.218) 17.097 2.460 ( 12.240 0.000 -4.743) 13.127 2.944 ( 1.493 0.000 3.595) 3.893 2.985 ( 2.663 0.000 6.497) 7.021 3.264 ( -12.652 0.000 -3.392) 13.099 3.623 ( -21.850 0.000 -0.487) 21.855 5.475 ( 3.392 0.000 -2.066) 3.972 5.519 ( 0.565 0.000 -2.089) 2.164 5.623 ( 2.164 0.000 6.729) 7.068 5.770 ( -4.585 0.000 4.853) 6.676 6.667 ( 10.659 0.000 -10.033) 14.638 7.052 ( -9.157 0.000 -8.008) 12.164 ======================= Grid point 67 (25/140) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -0.195 0.000 1.814) 1.824 0.903 ( 0.195 0.000 1.814) 1.824 1.184 ( -11.086 0.000 11.025) 15.635 1.184 ( 11.086 0.000 11.025) 15.635 1.697 ( -6.362 0.000 2.196) 6.731 1.697 ( 6.362 0.000 2.196) 6.731 2.510 ( -9.152 0.000 -6.274) 11.096 2.510 ( 9.152 0.000 -6.274) 11.096 2.995 ( -3.994 0.000 6.194) 7.370 2.995 ( 3.994 0.000 6.194) 7.370 3.243 ( -14.860 0.000 -0.853) 14.884 3.243 ( 14.860 0.000 -0.853) 14.884 5.515 ( -0.969 0.000 -1.889) 2.123 5.515 ( 0.969 0.000 -1.889) 2.123 5.685 ( -4.070 0.000 5.905) 7.172 5.685 ( 4.070 0.000 5.905) 7.172 6.868 ( -10.091 0.000 -9.625) 13.945 6.868 ( 10.091 0.000 -9.625) 13.945 ======================= Grid point 72 (26/140) ======================= q-point: ( 0.00 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 0.000 13.052 10.056) 16.477 0.577 ( 0.000 18.157 5.947) 19.106 0.810 ( 0.000 13.327 14.888) 19.981 1.165 ( 0.000 2.159 6.342) 6.699 1.625 ( 0.000 18.162 -1.772) 18.248 1.636 ( 0.000 -2.917 14.885) 15.168 1.778 ( 0.000 2.320 -3.130) 3.896 2.052 ( 0.000 2.969 -1.866) 3.506 2.912 ( 0.000 0.581 2.432) 2.500 2.947 ( 0.000 0.657 3.703) 3.761 3.693 ( 0.000 -6.548 -3.915) 7.629 4.311 ( 0.000 -17.551 -2.574) 17.739 5.353 ( 0.000 5.196 -0.668) 5.239 5.415 ( 0.000 9.159 -6.641) 11.313 5.592 ( 0.000 0.541 6.142) 6.165 6.105 ( 0.000 8.709 -8.680) 12.296 6.165 ( 0.000 -7.289 -6.407) 9.704 7.424 ( 0.000 -14.192 6.759) 15.719 ======================= Grid point 73 (27/140) ======================= q-point: ( 0.12 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 4.988 6.929 10.420) 13.471 0.652 ( 7.160 9.671 12.943) 17.672 0.943 ( 7.979 10.889 4.828) 14.337 1.177 ( 1.924 2.196 6.802) 7.402 1.507 ( -2.471 7.049 0.685) 7.501 1.608 ( -2.869 -2.399 14.246) 14.728 1.922 ( 3.059 -1.918 -1.404) 3.874 2.155 ( 12.330 12.513 -4.264) 18.077 2.915 ( 0.400 0.515 2.482) 2.566 2.958 ( 0.868 0.751 4.443) 4.589 3.580 ( -10.742 -9.944 -4.464) 15.304 4.299 ( -3.152 -9.037 -2.225) 9.826 5.299 ( -0.812 4.255 -0.692) 4.387 5.487 ( 3.241 3.971 -4.150) 6.596 5.594 ( 0.244 0.536 6.240) 6.267 6.050 ( -4.968 8.137 -3.949) 10.319 6.228 ( 5.927 -7.052 -8.453) 12.503 7.315 ( -8.814 -9.584 3.322) 13.438 ======================= Grid point 74 (28/140) ======================= q-point: ( 0.25 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 13.487 -2.264 6.113) 14.980 0.823 ( 9.594 4.655 11.540) 15.713 1.015 ( 0.220 7.795 1.789) 8.001 1.271 ( 8.454 -1.831 7.106) 11.194 1.504 ( -4.493 -2.095 11.512) 12.534 1.592 ( 6.440 -2.698 -0.318) 6.990 1.919 ( -1.461 -5.017 0.848) 5.294 2.426 ( 12.918 13.267 -5.394) 19.287 2.927 ( 0.798 0.378 2.771) 2.909 2.985 ( 2.520 3.059 6.298) 7.442 3.327 ( -14.104 -12.905 -3.794) 19.490 4.155 ( -11.525 6.400 -1.593) 13.278 5.339 ( 4.115 -1.996 -0.788) 4.641 5.522 ( 0.704 1.320 -2.267) 2.716 5.602 ( 0.557 0.397 6.578) 6.613 5.933 ( -6.859 5.811 0.989) 9.044 6.377 ( 9.176 -7.971 -9.461) 15.403 7.141 ( -9.053 -7.612 -3.501) 12.336 ======================= Grid point 75 (29/140) ======================= q-point: ( 0.38 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 6.488 0.683 3.214) 7.273 0.994 ( -1.023 7.032 2.574) 7.558 1.001 ( 8.942 2.949 8.850) 12.922 1.373 ( -8.186 -0.693 12.261) 14.759 1.489 ( 11.963 -4.691 6.196) 14.266 1.727 ( 2.801 -4.608 -2.886) 6.116 1.945 ( 8.448 -14.191 0.485) 16.523 2.517 ( -6.311 -7.337 -6.875) 11.871 2.942 ( 0.758 0.028 3.215) 3.303 3.019 ( -3.642 -2.706 7.757) 8.986 3.209 ( 9.539 10.813 -2.501) 14.635 3.875 ( -17.085 16.077 -1.430) 23.503 5.428 ( 4.592 -3.698 -1.760) 6.153 5.523 ( -0.564 -0.114 -1.875) 1.961 5.621 ( 1.769 0.021 7.274) 7.486 5.799 ( -6.848 2.011 4.461) 8.416 6.569 ( 10.485 -8.707 -9.753) 16.759 6.963 ( -9.608 -8.124 -7.631) 14.715 ======================= Grid point 76 (30/140) ======================= q-point: (-0.50 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -2.630 4.343 1.785) 5.382 0.953 ( 2.630 4.343 1.785) 5.382 1.196 ( -9.983 1.087 11.088) 14.960 1.196 ( 9.983 1.087 11.088) 14.960 1.670 ( -6.643 -2.585 2.220) 7.466 1.670 ( 6.643 -2.585 2.220) 7.466 2.243 ( -18.422 -20.493 -3.886) 27.828 2.243 ( 18.422 -20.493 -3.886) 27.828 2.962 ( -1.589 -0.864 4.149) 4.526 2.962 ( 1.589 -0.864 4.149) 4.526 3.522 ( -18.935 19.566 -0.960) 27.244 3.522 ( 18.935 19.566 -0.960) 27.244 5.497 ( -2.342 -1.872 -2.375) 3.825 5.497 ( 2.342 -1.872 -2.375) 3.825 5.683 ( -4.813 -0.221 6.975) 8.477 5.683 ( 4.813 -0.221 6.975) 8.477 6.771 ( -10.373 -8.723 -9.339) 16.459 6.771 ( 10.373 -8.723 -9.339) 16.459 ======================= Grid point 81 (31/140) ======================= q-point: ( 0.00 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.000 14.378 7.018) 15.999 0.883 ( 0.000 10.254 1.697) 10.393 1.030 ( 0.000 6.936 0.558) 6.959 1.274 ( 0.000 8.105 8.163) 11.503 1.543 ( 0.000 -6.073 15.201) 16.369 1.765 ( 0.000 -3.985 -1.306) 4.193 2.047 ( 0.000 22.238 1.926) 22.321 2.233 ( 0.000 13.979 -8.324) 16.269 2.925 ( 0.000 0.845 2.921) 3.041 2.971 ( 0.000 1.787 5.042) 5.349 3.539 ( 0.000 -8.839 -7.209) 11.407 3.875 ( 0.000 -23.086 -1.044) 23.109 5.441 ( 0.000 3.278 -1.415) 3.570 5.522 ( 0.000 2.173 -2.446) 3.272 5.611 ( 0.000 1.335 6.475) 6.611 5.975 ( 0.000 -10.087 -2.098) 10.303 6.349 ( 0.000 13.722 -7.486) 15.631 7.170 ( 0.000 -11.235 1.201) 11.299 ======================= Grid point 82 (32/140) ======================= q-point: ( 0.12 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -4.566 15.871 3.791) 16.945 0.872 ( 2.341 9.814 7.814) 12.761 1.094 ( 4.132 4.065 0.973) 5.878 1.288 ( 1.209 7.280 5.375) 9.130 1.524 ( -2.037 -5.025 14.712) 15.680 1.663 ( -9.045 4.975 1.145) 10.387 1.899 ( -5.471 3.286 -1.173) 6.489 2.465 ( 11.731 13.131 -7.575) 19.168 2.928 ( 0.383 0.857 2.820) 2.972 3.003 ( 3.749 4.387 6.975) 9.053 3.337 ( -14.066 -12.130 -5.200) 19.288 4.039 ( 11.045 -14.470 -2.031) 18.316 5.402 ( -3.285 4.488 -1.345) 5.722 5.532 ( 0.491 0.808 -1.624) 1.879 5.612 ( 0.119 1.240 6.773) 6.886 6.005 ( 2.348 -11.022 -1.896) 11.427 6.295 ( -4.824 12.416 -7.472) 15.273 7.099 ( -6.804 -11.028 -0.463) 12.967 ======================= Grid point 83 (33/140) ======================= q-point: ( 0.25 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 4.346 8.345 5.540) 10.919 0.958 ( 5.853 7.013 8.795) 12.680 1.164 ( 3.301 4.686 4.120) 7.059 1.289 ( -1.510 4.088 1.836) 4.729 1.452 ( -4.953 -2.466 12.463) 13.636 1.562 ( -0.041 -0.001 2.580) 2.580 1.824 ( -3.518 -3.958 -0.765) 5.351 2.496 ( -9.894 -9.204 -8.211) 15.812 2.937 ( 0.497 0.587 2.947) 3.046 3.029 ( -4.433 -3.968 7.512) 9.582 3.272 ( 12.478 15.122 -2.534) 19.768 4.198 ( 4.197 -2.798 -2.333) 5.558 5.342 ( -2.267 2.026 -0.667) 3.113 5.532 ( -0.617 -0.351 -1.438) 1.603 5.616 ( 0.316 1.027 7.427) 7.504 5.987 ( -6.410 -5.635 2.610) 8.925 6.249 ( 2.674 1.651 -9.705) 10.201 6.936 ( -9.582 -11.516 -4.176) 15.552 ======================= Grid point 84 (34/140) ======================= q-point: ( 0.38 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 10.683 0.214 4.064) 11.432 1.080 ( 6.287 4.255 7.168) 10.441 1.162 ( -3.653 8.195 3.537) 9.644 1.347 ( 7.441 -6.776 5.533) 11.485 1.351 ( -3.507 -1.563 12.716) 13.283 1.615 ( 4.110 -4.288 -2.383) 6.400 1.752 ( -3.682 -6.049 1.761) 7.297 2.172 ( -20.569 -21.349 -4.257) 29.950 2.946 ( 0.455 0.342 3.201) 3.252 2.972 ( -1.420 -0.993 4.549) 4.868 3.600 ( 18.690 21.840 -1.767) 28.800 4.170 ( -7.213 10.918 -2.782) 13.378 5.342 ( 2.611 -3.956 -0.707) 4.793 5.504 ( -2.508 -1.996 -2.693) 4.186 5.629 ( 1.215 0.710 8.406) 8.523 5.813 ( -9.452 -1.730 7.361) 12.104 6.370 ( 8.427 -7.817 -9.894) 15.166 6.744 ( -10.227 -12.026 -7.441) 17.453 ======================= Grid point 85 (35/140) ======================= q-point: (-0.50 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -6.466 3.964 1.942) 7.829 1.051 ( 6.466 3.964 1.942) 7.829 1.224 ( -7.002 1.297 10.742) 12.888 1.224 ( 7.002 1.297 10.742) 12.888 1.582 ( -10.140 -6.419 3.119) 12.400 1.582 ( 10.140 -6.419 3.119) 12.400 1.813 ( -13.337 -17.519 -1.676) 22.081 1.813 ( 13.337 -17.519 -1.676) 22.081 2.956 ( -0.568 0.022 3.597) 3.642 2.956 ( 0.568 0.022 3.597) 3.642 3.940 ( -15.809 19.430 -2.633) 25.187 3.940 ( 15.809 19.430 -2.633) 25.187 5.427 ( -5.211 -5.097 -2.672) 7.764 5.427 ( 5.211 -5.097 -2.672) 7.764 5.676 ( -4.364 -0.304 9.719) 10.659 5.676 ( 4.364 -0.304 9.719) 10.659 6.549 ( -9.924 -11.104 -9.237) 17.525 6.549 ( 9.924 -11.104 -9.237) 17.525 ======================= Grid point 90 (36/140) ======================= q-point: ( 0.00 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 4.805 1.456) 5.021 1.013 ( 0.000 2.782 -0.199) 2.789 1.173 ( 0.000 9.226 7.906) 12.150 1.381 ( 0.000 -9.322 14.062) 16.871 1.462 ( 0.000 9.130 2.759) 9.538 1.639 ( 0.000 -7.564 -0.655) 7.592 2.479 ( 0.000 15.208 -3.777) 15.670 2.521 ( 0.000 9.783 -11.552) 15.138 2.975 ( 0.000 5.646 6.246) 8.420 3.034 ( 0.000 4.035 7.603) 8.607 3.328 ( 0.000 -9.943 -6.176) 11.705 3.400 ( 0.000 -19.915 -0.964) 19.939 5.501 ( 0.000 2.457 -1.809) 3.051 5.535 ( 0.000 -0.654 -1.040) 1.229 5.657 ( 0.000 3.586 5.738) 6.767 5.778 ( 0.000 -8.060 2.178) 8.349 6.645 ( 0.000 14.146 -5.628) 15.224 6.925 ( 0.000 -12.538 -3.047) 12.903 ======================= Grid point 91 (37/140) ======================= q-point: ( 0.12 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -1.525 6.536 0.505) 6.730 1.020 ( 1.775 3.722 1.469) 4.377 1.183 ( 1.052 6.721 7.758) 10.319 1.354 ( -2.290 -6.539 11.710) 13.606 1.478 ( 1.024 5.994 4.106) 7.338 1.622 ( -1.817 -6.214 0.095) 6.475 2.164 ( -19.573 18.380 -3.230) 27.043 2.507 ( -11.862 -10.374 -8.648) 17.975 2.954 ( -0.595 1.797 4.143) 4.555 3.022 ( -4.640 -5.017 7.440) 10.102 3.337 ( 14.487 15.540 -3.225) 21.488 3.708 ( 18.128 -17.446 -2.989) 25.336 5.481 ( -2.119 3.212 -2.126) 4.396 5.529 ( -0.705 -1.174 -1.346) 1.920 5.657 ( -0.104 3.580 6.611) 7.519 5.786 ( 0.485 -8.914 2.893) 9.384 6.574 ( -6.884 13.720 -5.886) 16.440 6.852 ( -7.164 -12.688 -3.673) 15.027 ======================= Grid point 92 (38/140) ======================= q-point: ( 0.25 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -1.741 11.561 1.442) 11.780 1.070 ( 3.280 1.906 2.080) 4.327 1.212 ( 1.779 2.083 7.996) 8.452 1.306 ( -2.608 -4.747 9.506) 10.941 1.479 ( -1.933 5.197 4.103) 6.898 1.568 ( -3.114 -1.822 3.119) 4.769 1.831 ( -13.437 8.406 -1.598) 15.931 2.156 ( -21.491 -19.325 -3.935) 29.169 2.951 ( 0.075 0.733 3.545) 3.621 2.971 ( -1.068 -1.431 4.683) 5.012 3.682 ( 19.070 20.166 -2.810) 27.897 4.035 ( 15.364 -12.762 -3.481) 20.274 5.413 ( -5.017 4.562 -2.016) 7.075 5.501 ( -2.480 -2.936 -2.607) 4.644 5.653 ( -0.203 3.050 8.613) 9.139 5.779 ( -1.636 -9.608 6.630) 11.788 6.421 ( -7.596 11.497 -7.372) 15.628 6.679 ( -9.942 -12.750 -5.670) 17.134 ======================= Grid point 93 (39/140) ======================= q-point: ( 0.38 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 2.451 8.321 2.864) 9.135 1.139 ( 3.152 -2.818 2.743) 5.040 1.216 ( -3.225 -0.878 5.942) 6.817 1.267 ( -0.422 -2.516 8.512) 8.886 1.399 ( -3.092 7.841 10.037) 13.107 1.552 ( 0.884 -3.708 2.547) 4.584 1.651 ( -7.383 -2.342 -0.646) 7.773 1.764 ( -16.917 -14.412 -1.273) 22.260 2.954 ( 0.184 0.350 3.457) 3.480 2.961 ( -0.258 -0.350 3.854) 3.878 4.031 ( 16.520 17.861 -4.018) 24.659 4.267 ( 7.504 -3.217 -4.688) 9.415 5.310 ( -4.371 2.168 -0.446) 4.900 5.419 ( -6.107 -6.192 -3.271) 9.292 5.654 ( 0.414 1.921 10.352) 10.537 5.723 ( -3.429 -4.979 11.981) 13.420 6.331 ( -1.155 4.176 -9.829) 10.741 6.498 ( -8.397 -10.737 -8.323) 15.971 ======================= Grid point 94 (40/140) ======================= q-point: (-0.50 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -7.722 -2.461 2.593) 8.509 1.066 ( 7.722 -2.461 2.593) 8.509 1.232 ( -3.259 -0.335 7.822) 8.480 1.232 ( 3.259 -0.335 7.822) 8.480 1.453 ( -8.379 -2.288 9.557) 12.914 1.453 ( 8.379 -2.288 9.557) 12.914 1.601 ( -3.515 -4.451 -2.984) 6.408 1.601 ( 3.515 -4.451 -2.984) 6.408 2.957 ( -0.164 0.061 3.543) 3.548 2.957 ( 0.164 0.061 3.543) 3.548 4.274 ( -7.183 10.294 -5.275) 13.616 4.274 ( 7.183 10.294 -5.275) 13.616 5.303 ( -4.110 -5.083 -0.626) 6.566 5.303 ( 4.110 -5.083 -0.626) 6.566 5.673 ( -1.690 -0.032 12.012) 12.130 5.673 ( 1.690 -0.032 12.012) 12.130 6.370 ( -4.677 -4.885 -10.092) 12.148 6.370 ( 4.677 -4.885 -10.092) 12.148 ======================= Grid point 126 (41/140) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.000 0.000 15.666) 15.666 0.654 ( 0.000 0.000 16.423) 16.423 0.987 ( 0.000 0.000 10.364) 10.364 1.291 ( 0.000 0.000 -2.264) 2.264 1.521 ( 0.000 0.000 26.416) 26.416 1.643 ( 0.000 0.000 -5.920) 5.920 1.881 ( 0.000 0.000 2.304) 2.304 2.187 ( 0.000 0.000 18.320) 18.320 2.948 ( 0.000 0.000 2.149) 2.149 3.013 ( 0.000 0.000 3.510) 3.510 3.777 ( 0.000 0.000 -1.444) 1.444 4.428 ( 0.000 0.000 -6.251) 6.251 5.214 ( 0.000 0.000 -0.538) 0.538 5.265 ( 0.000 0.000 -0.590) 0.590 5.747 ( 0.000 0.000 10.311) 10.311 5.774 ( 0.000 0.000 -14.888) 14.888 5.986 ( 0.000 0.000 -16.401) 16.401 7.606 ( 0.000 0.000 -4.892) 4.892 ======================= Grid point 127 (42/140) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 7.714 0.000 12.352) 14.563 0.753 ( 8.098 0.000 11.547) 14.104 1.005 ( 1.372 0.000 7.892) 8.010 1.356 ( 7.116 0.000 -2.390) 7.506 1.529 ( 2.397 0.000 22.491) 22.618 1.799 ( 13.229 0.000 -4.034) 13.830 1.845 ( -3.639 0.000 3.276) 4.897 2.171 ( -1.472 0.000 16.547) 16.612 2.958 ( 0.981 0.000 2.423) 2.614 3.031 ( 1.582 0.000 3.804) 4.120 3.680 ( -9.138 0.000 -1.449) 9.252 4.297 ( -12.521 0.000 -4.999) 13.482 5.266 ( 4.492 0.000 -1.196) 4.649 5.334 ( 5.714 0.000 -1.927) 6.030 5.749 ( 0.168 0.000 9.846) 9.848 5.778 ( 0.358 0.000 -14.007) 14.012 6.049 ( 6.290 0.000 -15.951) 17.147 7.458 ( -13.242 0.000 -1.787) 13.362 ======================= Grid point 128 (43/140) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 11.637 0.000 7.844) 14.033 0.883 ( 4.608 0.000 5.679) 7.314 1.014 ( -0.564 0.000 5.271) 5.301 1.560 ( 12.115 0.000 -3.915) 12.732 1.616 ( 6.024 0.000 18.095) 19.071 1.749 ( -5.417 0.000 6.534) 8.487 2.086 ( 15.646 0.000 -3.857) 16.114 2.145 ( -0.533 0.000 11.894) 11.906 2.980 ( 1.209 0.000 2.643) 2.906 3.061 ( 1.454 0.000 4.785) 5.001 3.463 ( -12.720 0.000 -1.897) 12.861 3.994 ( -18.069 0.000 -2.269) 18.211 5.355 ( 4.404 0.000 -2.195) 4.921 5.433 ( 3.857 0.000 -2.369) 4.526 5.753 ( 0.253 0.000 8.398) 8.402 5.784 ( 0.128 0.000 -10.792) 10.793 6.213 ( 10.258 0.000 -14.615) 17.855 7.177 ( -14.799 0.000 -1.462) 14.871 ======================= Grid point 129 (44/140) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 1.687 0.000 3.818) 4.174 0.989 ( -1.344 0.000 5.359) 5.525 1.105 ( 12.814 0.000 4.519) 13.588 1.554 ( -9.283 0.000 2.166) 9.532 1.734 ( 5.738 0.000 13.643) 14.800 1.812 ( 5.679 0.000 6.634) 8.733 2.200 ( 7.760 0.000 1.545) 7.913 2.352 ( 9.981 0.000 -5.789) 11.538 3.005 ( 1.467 0.000 2.011) 2.489 3.100 ( 2.876 0.000 3.236) 4.330 3.227 ( -9.874 0.000 1.804) 10.037 3.630 ( -19.080 0.000 1.611) 19.148 5.429 ( 3.110 0.000 -2.826) 4.202 5.477 ( 0.897 0.000 -2.309) 2.477 5.759 ( 0.403 0.000 5.516) 5.531 5.781 ( -0.471 0.000 -5.305) 5.326 6.428 ( 11.826 0.000 -12.419) 17.149 6.907 ( -13.303 0.000 -5.222) 14.292 ======================= Grid point 130 (45/140) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -1.195 0.000 4.159) 4.327 0.963 ( 1.195 0.000 4.159) 4.327 1.346 ( -11.966 0.000 3.917) 12.591 1.346 ( 11.966 0.000 3.917) 12.591 1.823 ( -3.005 0.000 11.017) 11.420 1.823 ( 3.005 0.000 11.017) 11.420 2.382 ( -6.985 0.000 -6.847) 9.781 2.382 ( 6.985 0.000 -6.847) 9.781 3.051 ( -4.049 0.000 -0.535) 4.085 3.051 ( 4.049 0.000 -0.535) 4.085 3.298 ( -13.964 0.000 6.880) 15.567 3.298 ( 13.964 0.000 6.880) 15.567 5.472 ( -1.338 0.000 -2.725) 3.035 5.472 ( 1.338 0.000 -2.725) 3.035 5.769 ( -0.636 0.000 0.735) 0.972 5.769 ( 0.636 0.000 0.735) 0.972 6.661 ( -12.413 0.000 -9.281) 15.499 6.661 ( 12.413 0.000 -9.281) 15.499 ======================= Grid point 135 (46/140) ======================= q-point: ( 0.00 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 6.179 12.793) 14.207 0.742 ( 0.000 11.585 10.708) 15.776 1.003 ( 0.000 1.213 5.593) 5.723 1.318 ( 0.000 4.259 4.664) 6.316 1.686 ( 0.000 3.610 -5.728) 6.770 1.755 ( 0.000 17.889 17.512) 25.034 1.879 ( 0.000 0.375 2.493) 2.521 2.126 ( 0.000 -5.545 15.171) 16.152 2.962 ( 0.000 1.164 2.395) 2.663 3.025 ( 0.000 1.111 3.621) 3.788 3.643 ( 0.000 -10.355 -1.757) 10.503 4.243 ( 0.000 -15.465 -4.293) 16.050 5.333 ( 0.000 8.483 -2.800) 8.933 5.336 ( 0.000 4.587 -1.120) 4.721 5.728 ( 0.000 -0.467 3.600) 3.630 5.901 ( 0.000 10.759 -7.698) 13.229 5.939 ( 0.000 -4.240 -15.368) 15.943 7.472 ( 0.000 -11.157 -0.965) 11.199 ======================= Grid point 136 (47/140) ======================= q-point: ( 0.12 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 3.265 3.432 13.363) 14.177 0.839 ( 6.542 7.348 7.834) 12.577 1.042 ( 2.989 2.990 4.743) 6.354 1.319 ( 1.317 0.771 2.992) 3.359 1.622 ( -1.168 5.409 11.007) 12.319 1.813 ( -2.446 -0.765 2.117) 3.324 1.979 ( 9.827 10.148 7.514) 16.000 2.132 ( 2.589 -0.965 8.130) 8.586 2.968 ( 0.656 0.841 2.588) 2.799 3.047 ( 1.978 1.516 4.097) 4.796 3.519 ( -11.130 -12.213 -1.851) 16.627 4.240 ( -2.137 -7.208 -3.690) 8.375 5.282 ( -0.358 3.691 -1.058) 3.857 5.425 ( 4.164 4.928 -2.607) 6.959 5.734 ( 0.528 -0.383 3.527) 3.587 5.882 ( -1.570 8.721 -8.357) 12.180 5.994 ( 5.303 -4.727 -14.301) 15.968 7.353 ( -11.130 -9.223 0.155) 14.456 ======================= Grid point 137 (48/140) ======================= q-point: ( 0.25 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 9.110 -0.905 9.299) 13.050 0.963 ( 6.104 4.549 3.760) 8.491 1.075 ( 0.120 6.177 4.478) 7.630 1.423 ( 10.014 -7.744 1.546) 12.753 1.648 ( 3.312 1.692 13.154) 13.670 1.721 ( -6.447 -1.597 4.229) 7.874 2.034 ( -1.136 -5.187 13.516) 14.522 2.309 ( 10.752 10.118 -5.942) 15.915 2.985 ( 1.026 0.506 2.742) 2.972 3.094 ( 3.050 3.364 3.888) 5.978 3.283 ( -11.682 -11.313 0.412) 16.267 4.116 ( -10.708 6.420 -2.295) 12.694 5.317 ( 3.401 -1.375 -1.451) 3.945 5.479 ( 1.433 2.363 -2.159) 3.507 5.747 ( 0.779 -0.043 3.682) 3.764 5.848 ( -1.880 5.657 -6.723) 8.985 6.136 ( 9.196 -6.843 -13.569) 17.763 7.100 ( -14.137 -7.173 -0.610) 15.864 ======================= Grid point 138 (49/140) ======================= q-point: ( 0.38 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 3.630 1.995 5.114) 6.581 1.043 ( -1.130 4.126 2.979) 5.213 1.135 ( 10.339 3.119 4.151) 11.569 1.546 ( -7.545 -1.107 0.838) 7.672 1.684 ( 10.043 -10.887 3.670) 15.260 1.726 ( 4.439 -0.691 13.595) 14.318 2.025 ( 2.091 -9.054 9.143) 13.036 2.389 ( -4.299 -5.166 -6.025) 9.026 3.004 ( 0.851 0.164 2.488) 2.634 3.077 ( -4.873 -4.380 -1.634) 6.753 3.250 ( 10.176 11.103 7.046) 16.627 3.851 ( -16.151 14.590 -0.758) 21.779 5.390 ( 3.711 -2.994 -2.309) 5.298 5.483 ( -0.843 -0.097 -2.267) 2.420 5.763 ( 0.889 0.551 3.437) 3.593 5.812 ( -1.725 2.928 -3.050) 4.567 6.338 ( 11.604 -8.030 -11.591) 18.262 6.830 ( -13.738 -7.177 -4.188) 16.055 ======================= Grid point 139 (50/140) ======================= q-point: (-0.50 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -1.954 4.011 3.720) 5.809 1.009 ( 1.954 4.011 3.720) 5.809 1.353 ( -11.247 0.463 3.371) 11.750 1.353 ( 11.247 0.463 3.371) 11.750 1.783 ( -1.143 -4.164 8.495) 9.530 1.783 ( 1.143 -4.164 8.495) 9.530 2.189 ( -13.201 -14.728 -0.133) 19.779 2.189 ( 13.201 -14.728 -0.133) 19.779 3.023 ( -1.400 -0.743 1.450) 2.148 3.023 ( 1.400 -0.743 1.450) 2.148 3.526 ( -16.807 16.717 1.931) 23.784 3.526 ( 16.807 16.717 1.931) 23.784 5.451 ( -2.514 -2.097 -2.657) 4.216 5.451 ( 2.514 -2.097 -2.657) 4.216 5.783 ( -1.295 1.394 1.103) 2.199 5.783 ( 1.295 1.394 1.103) 2.199 6.574 ( -12.870 -7.924 -8.281) 17.234 6.574 ( 12.870 -7.924 -8.281) 17.234 ======================= Grid point 144 (51/140) ======================= q-point: ( 0.00 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.000 12.037 6.683) 13.768 0.953 ( 0.000 7.219 5.487) 9.068 1.045 ( 0.000 3.876 0.978) 3.998 1.441 ( 0.000 6.582 6.866) 9.511 1.720 ( 0.000 -1.995 -2.431) 3.145 1.890 ( 0.000 -5.584 17.065) 17.956 2.054 ( 0.000 6.416 -8.581) 10.714 2.153 ( 0.000 18.401 9.839) 20.867 2.992 ( 0.000 1.919 3.610) 4.088 3.057 ( 0.000 1.973 3.090) 3.666 3.419 ( 0.000 -10.380 -4.434) 11.287 3.861 ( 0.000 -20.054 0.011) 20.054 5.411 ( 0.000 2.791 -1.841) 3.343 5.476 ( 0.000 4.458 -2.249) 4.993 5.723 ( 0.000 -0.098 2.402) 2.404 5.831 ( 0.000 -5.375 -12.218) 13.348 6.195 ( 0.000 16.372 -5.299) 17.208 7.201 ( 0.000 -14.123 1.491) 14.201 ======================= Grid point 145 (52/140) ======================= q-point: ( 0.12 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -3.352 10.750 7.587) 13.578 0.982 ( 2.852 5.399 4.027) 7.314 1.119 ( 5.651 4.491 1.745) 7.426 1.402 ( -3.530 5.978 3.668) 7.852 1.707 ( -1.344 -0.135 2.569) 2.902 1.826 ( -6.166 1.948 10.782) 12.572 1.936 ( -4.024 -4.017 9.348) 10.942 2.337 ( 9.020 11.001 -3.682) 14.695 2.991 ( 0.225 1.432 3.200) 3.513 3.104 ( 4.518 4.545 2.394) 6.841 3.270 ( -10.407 -10.045 -0.246) 14.466 4.002 ( 10.148 -14.508 -1.546) 17.772 5.374 ( -2.876 3.976 -1.667) 5.183 5.499 ( 1.245 2.053 -1.764) 2.979 5.731 ( 0.766 0.029 2.017) 2.158 5.865 ( 3.494 -6.144 -12.117) 14.028 6.141 ( -5.190 14.802 -4.932) 16.443 7.112 ( -8.782 -13.313 1.492) 16.018 ======================= Grid point 146 (53/140) ======================= q-point: ( 0.25 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 4.159 4.483 8.140) 10.181 1.049 ( 3.802 3.838 2.319) 5.880 1.234 ( 5.118 6.398 2.072) 8.451 1.335 ( -1.684 0.425 0.698) 1.872 1.667 ( -4.017 -1.844 4.983) 6.661 1.719 ( -3.191 2.908 13.022) 13.719 1.880 ( -2.441 -8.429 9.346) 12.820 2.376 ( -5.938 -5.290 -2.762) 8.419 3.001 ( 0.715 0.983 3.126) 3.354 3.085 ( -4.623 -3.634 -1.465) 6.060 3.293 ( 11.958 12.898 4.808) 18.233 4.147 ( 3.506 -3.988 -2.672) 5.945 5.324 ( -1.747 1.801 -1.164) 2.766 5.502 ( -1.106 -0.371 -1.545) 1.935 5.752 ( 1.415 0.534 1.762) 2.322 5.965 ( 6.797 -8.316 -9.533) 14.361 6.021 ( -6.383 10.961 -5.032) 13.646 6.892 ( -13.336 -12.347 0.440) 18.180 ======================= Grid point 147 (54/140) ======================= q-point: ( 0.38 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 7.989 0.375 6.180) 10.107 1.124 ( 3.443 3.808 0.359) 5.146 1.233 ( -0.735 4.870 2.774) 5.652 1.440 ( 8.926 -6.775 -2.353) 11.450 1.537 ( -7.954 -2.806 4.693) 9.653 1.704 ( -0.728 -2.513 10.848) 11.159 1.848 ( 0.005 -7.576 10.245) 12.741 2.164 ( -13.729 -12.567 6.313) 19.654 3.014 ( 0.537 0.693 3.148) 3.268 3.037 ( -1.104 -0.352 1.376) 1.798 3.577 ( 16.377 18.075 -0.131) 24.391 4.109 ( -7.477 8.619 -3.285) 11.874 5.323 ( 1.786 -2.841 -1.235) 3.575 5.457 ( -3.406 -2.664 -2.311) 4.903 5.784 ( 1.961 1.599 2.481) 3.544 5.906 ( -4.915 6.073 1.073) 7.886 6.135 ( 10.335 -9.999 -10.418) 17.758 6.623 ( -14.193 -12.144 -2.468) 18.842 ======================= Grid point 148 (55/140) ======================= q-point: (-0.50 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -4.031 4.325 3.225) 6.734 1.105 ( 4.031 4.325 3.225) 6.734 1.347 ( -9.874 -1.851 1.355) 10.137 1.347 ( 9.874 -1.851 1.355) 10.137 1.626 ( -7.601 -9.926 -0.901) 12.535 1.626 ( 7.601 -9.926 -0.901) 12.535 1.929 ( -8.935 -7.980 15.806) 19.833 1.929 ( 8.935 -7.980 15.806) 19.833 3.023 ( -0.504 0.440 2.648) 2.731 3.023 ( 0.504 0.440 2.648) 2.731 3.885 ( -14.803 16.391 -2.660) 22.246 3.885 ( 14.803 16.391 -2.660) 22.246 5.383 ( -3.927 -4.308 -2.147) 6.212 5.383 ( 3.927 -4.308 -2.147) 6.212 5.831 ( -3.017 3.326 2.705) 5.242 5.831 ( 3.017 3.326 2.705) 5.242 6.360 ( -12.894 -11.667 -6.515) 18.569 6.360 ( 12.894 -11.667 -6.515) 18.569 ======================= Grid point 153 (56/140) ======================= q-point: ( 0.00 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 1.544 2.113) 2.617 1.039 ( 0.000 1.544 2.680) 3.093 1.282 ( 0.000 15.665 2.336) 15.838 1.576 ( 0.000 6.263 7.906) 10.086 1.586 ( 0.000 -11.800 0.283) 11.803 1.710 ( 0.000 -7.376 12.949) 14.903 2.300 ( 0.000 12.073 -10.659) 16.105 2.417 ( 0.000 3.726 -2.082) 4.268 3.095 ( 0.000 9.786 4.034) 10.585 3.111 ( 0.000 3.454 0.089) 3.455 3.232 ( 0.000 -6.674 -1.006) 6.749 3.439 ( 0.000 -19.501 5.679) 20.311 5.466 ( 0.000 2.628 -2.068) 3.344 5.511 ( 0.000 -0.934 -1.533) 1.795 5.724 ( 0.000 0.247 -0.601) 0.649 5.746 ( 0.000 -2.358 -6.411) 6.831 6.549 ( 0.000 16.985 -2.377) 17.150 6.891 ( 0.000 -15.662 0.232) 15.664 ======================= Grid point 154 (57/140) ======================= q-point: ( 0.12 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -0.837 4.064 2.258) 4.724 1.057 ( 1.703 1.128 2.575) 3.287 1.286 ( 0.635 12.665 1.977) 12.834 1.505 ( -4.440 -0.140 3.941) 5.938 1.625 ( 1.069 -5.155 2.130) 5.679 1.684 ( -2.667 -6.796 11.055) 13.248 2.128 ( -12.430 14.106 0.576) 18.810 2.379 ( -7.420 -7.365 -3.114) 10.908 3.033 ( -1.469 2.477 3.123) 4.248 3.099 ( -5.303 -4.289 -0.276) 6.826 3.323 ( 14.207 14.248 3.016) 20.346 3.667 ( 16.008 -17.134 -0.421) 23.452 5.445 ( -2.269 3.098 -2.017) 4.338 5.501 ( -1.147 -1.815 -1.608) 2.682 5.735 ( 1.231 0.555 -0.823) 1.581 5.766 ( 2.139 -2.860 -5.711) 6.736 6.474 ( -7.380 16.453 -2.164) 18.162 6.810 ( -8.061 -15.473 0.346) 17.451 ======================= Grid point 155 (58/140) ======================= q-point: ( 0.25 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -0.456 8.055 3.023) 8.616 1.102 ( 2.888 -0.166 1.877) 3.449 1.309 ( 1.275 5.289 1.056) 5.542 1.417 ( -4.288 1.657 2.979) 5.478 1.603 ( -5.648 -4.241 4.225) 8.230 1.621 ( -1.636 -7.355 -0.655) 7.563 1.917 ( -8.344 10.021 13.170) 18.533 2.164 ( -12.862 -12.541 7.060) 19.301 3.023 ( 0.087 1.029 3.237) 3.398 3.044 ( -1.089 -1.065 2.037) 2.544 3.632 ( 16.874 17.532 -1.727) 24.394 3.962 ( 13.799 -13.129 -3.524) 19.370 5.380 ( -4.240 3.436 -1.619) 5.692 5.459 ( -3.398 -3.551 -1.991) 5.303 5.772 ( 2.566 1.546 -0.092) 2.997 5.829 ( 4.415 -4.376 -3.396) 7.084 6.292 ( -10.649 14.490 -2.247) 18.122 6.603 ( -12.678 -14.860 -0.058) 19.533 ======================= Grid point 156 (59/140) ======================= q-point: ( 0.38 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 3.319 5.384 4.144) 7.561 1.166 ( 3.545 -3.256 0.959) 4.908 1.274 ( -4.828 2.630 1.242) 5.637 1.388 ( -0.462 -4.696 3.959) 6.159 1.476 ( -5.312 1.118 -3.947) 6.712 1.570 ( -3.431 -6.478 -3.976) 8.339 1.821 ( -1.839 3.749 20.976) 21.387 1.948 ( -8.712 -8.081 18.663) 22.125 3.028 ( 0.271 0.551 3.535) 3.588 3.035 ( -0.176 -0.118 3.017) 3.024 3.941 ( 14.553 15.462 -4.803) 21.770 4.161 ( 5.801 -4.350 -5.786) 9.276 5.301 ( -3.140 1.327 -0.596) 3.461 5.374 ( -5.049 -4.745 -1.850) 7.171 5.834 ( 3.930 3.352 2.525) 5.749 5.933 ( 5.793 -5.998 4.773) 9.608 6.102 ( -7.838 9.797 -7.755) 14.750 6.351 ( -12.860 -13.174 -2.481) 18.577 ======================= Grid point 157 (60/140) ======================= q-point: (-0.50 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -6.350 -2.042 3.955) 7.755 1.135 ( 6.350 -2.042 3.955) 7.755 1.283 ( -6.215 -1.438 -0.323) 6.387 1.283 ( 6.215 -1.438 -0.323) 6.387 1.498 ( -3.836 -2.000 -3.565) 5.605 1.498 ( 3.836 -2.000 -3.565) 5.605 1.835 ( -3.185 -1.968 22.745) 23.051 1.835 ( 3.185 -1.968 22.745) 23.051 3.032 ( -0.161 0.268 3.511) 3.525 3.032 ( 0.161 0.268 3.511) 3.525 4.154 ( -6.521 7.803 -6.511) 12.075 4.154 ( 6.521 7.803 -6.511) 12.075 5.292 ( -2.488 -3.265 -0.591) 4.147 5.292 ( 2.488 -3.265 -0.591) 4.147 5.924 ( -5.291 5.348 8.420) 11.291 5.924 ( 5.291 5.348 8.420) 11.291 6.131 ( -9.457 -9.085 -9.351) 16.107 6.131 ( 9.457 -9.085 -9.351) 16.107 ======================= Grid point 189 (61/140) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.000 0.000 15.844) 15.844 0.951 ( 0.000 0.000 13.331) 13.331 1.137 ( 0.000 0.000 6.693) 6.693 1.266 ( 0.000 0.000 0.601) 0.601 1.522 ( 0.000 0.000 -6.413) 6.413 1.849 ( 0.000 0.000 -3.585) 3.585 2.072 ( 0.000 0.000 28.602) 28.602 2.605 ( 0.000 0.000 21.937) 21.937 2.966 ( 0.000 0.000 -0.731) 0.731 3.053 ( 0.000 0.000 0.122) 0.122 3.743 ( 0.000 0.000 -2.065) 2.065 4.281 ( 0.000 0.000 -8.969) 8.969 5.200 ( 0.000 0.000 -1.014) 1.014 5.253 ( 0.000 0.000 -0.730) 0.730 5.469 ( 0.000 0.000 -15.540) 15.540 5.649 ( 0.000 0.000 -17.244) 17.244 5.976 ( 0.000 0.000 13.024) 13.024 7.485 ( 0.000 0.000 -7.583) 7.583 ======================= Grid point 190 (62/140) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 2.258 0.000 12.578) 12.779 0.974 ( 1.765 0.000 10.176) 10.328 1.141 ( 0.480 0.000 7.166) 7.182 1.332 ( 6.876 0.000 0.728) 6.914 1.603 ( 7.455 0.000 -6.521) 9.905 1.830 ( -1.906 0.000 -2.857) 3.434 2.106 ( 3.636 0.000 25.847) 26.101 2.547 ( -5.369 0.000 19.014) 19.758 2.988 ( 1.738 0.000 0.583) 1.833 3.080 ( 2.470 0.000 0.819) 2.603 3.651 ( -8.842 0.000 -1.588) 8.983 4.182 ( -9.471 0.000 -6.808) 11.664 5.237 ( 3.277 0.000 -1.857) 3.767 5.303 ( 4.586 0.000 -1.394) 4.793 5.477 ( 0.865 0.000 -15.665) 15.689 5.692 ( 3.799 0.000 -16.790) 17.215 5.995 ( 2.445 0.000 12.325) 12.565 7.385 ( -9.712 0.000 -5.595) 11.208 ======================= Grid point 191 (63/140) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 5.344 0.000 5.329) 7.547 1.003 ( 1.199 0.000 6.198) 6.313 1.148 ( 0.238 0.000 8.863) 8.866 1.496 ( 7.698 0.000 -2.546) 8.108 1.768 ( 8.993 0.000 -3.806) 9.765 1.799 ( 0.396 0.000 0.424) 0.581 2.205 ( 5.946 0.000 16.050) 17.116 2.423 ( -7.104 0.000 13.646) 15.384 3.016 ( 0.984 0.000 1.314) 1.641 3.131 ( 2.315 0.000 2.510) 3.414 3.446 ( -10.882 0.000 0.192) 10.884 3.954 ( -13.457 0.000 -1.828) 13.581 5.303 ( 3.313 0.000 -3.284) 4.665 5.390 ( 3.398 0.000 -2.191) 4.043 5.510 ( 2.867 0.000 -15.412) 15.676 5.750 ( 1.232 0.000 -12.379) 12.441 6.097 ( 8.634 0.000 7.225) 11.258 7.146 ( -14.261 0.000 -2.310) 14.447 ======================= Grid point 192 (64/140) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 1.195 0.000 4.782) 4.929 1.069 ( 0.707 0.000 2.127) 2.242 1.199 ( 6.917 0.000 6.573) 9.542 1.514 ( -5.207 0.000 -4.005) 6.569 1.924 ( 10.917 0.000 3.037) 11.331 1.934 ( 8.013 0.000 2.838) 8.501 2.287 ( 1.125 0.000 1.249) 1.681 2.288 ( -6.498 0.000 5.895) 8.774 3.026 ( 0.321 0.000 1.016) 1.065 3.119 ( -4.469 0.000 1.103) 4.603 3.333 ( 1.515 0.000 7.047) 7.208 3.690 ( -13.456 0.000 4.233) 14.106 5.360 ( 2.591 0.000 -4.379) 5.088 5.419 ( -0.038 0.000 -4.463) 4.464 5.587 ( 4.634 0.000 -11.987) 12.851 5.736 ( -2.337 0.000 -8.808) 9.113 6.312 ( 12.978 0.000 2.246) 13.171 6.862 ( -14.988 0.000 -0.385) 14.992 ======================= Grid point 193 (65/140) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -1.517 0.000 4.399) 4.653 1.051 ( 1.517 0.000 4.399) 4.653 1.367 ( -9.101 0.000 -0.245) 9.104 1.367 ( 9.101 0.000 -0.245) 9.104 2.053 ( -2.008 0.000 10.558) 10.748 2.053 ( 2.008 0.000 10.558) 10.748 2.236 ( -3.626 0.000 -8.418) 9.166 2.236 ( 3.626 0.000 -8.418) 9.166 3.044 ( -2.125 0.000 1.028) 2.361 3.044 ( 2.125 0.000 1.028) 2.361 3.458 ( -10.052 0.000 8.727) 13.312 3.458 ( 10.052 0.000 8.727) 13.312 5.401 ( -1.614 0.000 -4.950) 5.206 5.401 ( 1.614 0.000 -4.950) 5.206 5.672 ( -4.045 0.000 -9.417) 10.249 5.672 ( 4.045 0.000 -9.417) 10.249 6.578 ( -14.445 0.000 0.573) 14.456 6.578 ( 14.445 0.000 0.573) 14.456 ======================= Grid point 198 (66/140) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.000 1.191 12.240) 12.298 0.976 ( 0.000 6.315 12.984) 14.438 1.087 ( 0.000 -2.502 3.824) 4.569 1.356 ( 0.000 6.807 1.516) 6.974 1.562 ( 0.000 4.090 -6.786) 7.923 1.834 ( 0.000 -1.288 -4.243) 4.435 2.194 ( 0.000 10.021 24.239) 26.228 2.492 ( 0.000 -9.961 18.501) 21.012 2.990 ( 0.000 2.266 0.249) 2.279 3.069 ( 0.000 1.105 0.893) 1.420 3.612 ( 0.000 -10.965 -1.612) 11.083 4.150 ( 0.000 -10.984 -5.316) 12.203 5.285 ( 0.000 6.886 -2.501) 7.326 5.307 ( 0.000 3.231 -2.151) 3.882 5.533 ( 0.000 5.497 -14.630) 15.629 5.620 ( 0.000 -2.593 -16.182) 16.388 6.029 ( 0.000 5.848 12.690) 13.973 7.409 ( 0.000 -6.966 -5.240) 8.717 ======================= Grid point 199 (67/140) ======================= q-point: ( 0.12 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 0.129 1.740 11.619) 11.749 0.989 ( 2.173 2.237 7.925) 8.517 1.144 ( 4.028 0.574 6.270) 7.474 1.332 ( -0.280 1.846 0.363) 1.902 1.664 ( 7.461 4.455 -4.467) 9.771 1.821 ( -0.670 -0.105 -2.645) 2.730 2.216 ( 2.173 7.910 18.042) 19.820 2.445 ( -4.312 -8.313 18.188) 20.457 2.999 ( 0.944 1.247 0.236) 1.582 3.103 ( 2.845 1.701 1.871) 3.806 3.501 ( -9.539 -11.235 -0.191) 14.740 4.159 ( -0.855 -4.263 -4.726) 6.422 5.256 ( -0.261 3.052 -1.747) 3.526 5.375 ( 4.235 4.361 -2.969) 6.765 5.524 ( -0.630 4.279 -15.144) 15.749 5.655 ( 3.268 -3.244 -16.249) 16.889 6.038 ( 1.167 4.649 12.565) 13.448 7.318 ( -8.966 -6.283 -3.695) 11.555 ======================= Grid point 200 (68/140) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 4.251 -0.189 5.607) 7.039 1.032 ( 1.953 2.786 5.054) 6.093 1.194 ( 1.108 4.174 7.881) 8.987 1.395 ( 6.420 -6.689 -2.121) 9.511 1.713 ( -2.098 -2.382 -2.460) 4.016 1.893 ( 7.780 5.335 5.878) 11.115 2.230 ( -2.933 -5.622 0.518) 6.362 2.383 ( -0.121 2.780 19.179) 19.380 3.018 ( 0.812 0.571 0.464) 1.096 3.140 ( -0.946 -1.229 2.030) 2.555 3.339 ( -4.176 -4.367 4.151) 7.331 4.069 ( -8.570 6.304 -2.610) 10.955 5.281 ( 2.420 -0.754 -2.442) 3.520 5.436 ( 1.140 2.900 -2.518) 4.006 5.531 ( 2.229 2.028 -15.576) 15.865 5.720 ( 2.518 -2.804 -14.745) 15.219 6.096 ( 5.652 0.727 10.259) 11.736 7.092 ( -13.793 -5.222 -0.935) 14.778 ======================= Grid point 201 (69/140) ======================= q-point: ( 0.38 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 1.493 2.688 4.492) 5.443 1.081 ( 2.340 1.088 0.729) 2.681 1.232 ( 4.539 2.996 6.698) 8.628 1.477 ( -1.449 -4.248 -5.035) 6.745 1.715 ( 5.337 -9.484 0.137) 10.884 2.005 ( -0.482 -3.772 11.125) 11.757 2.163 ( 1.220 -5.152 -2.172) 5.723 2.386 ( -2.092 4.318 10.729) 11.753 3.025 ( -0.028 0.380 0.128) 0.402 3.065 ( -3.917 -3.556 1.081) 5.400 3.393 ( 7.797 6.819 6.985) 12.493 3.852 ( -13.197 11.470 0.748) 17.501 5.334 ( 2.802 -2.125 -3.685) 5.094 5.423 ( -1.675 -0.039 -4.778) 5.064 5.602 ( 4.301 1.397 -11.825) 12.660 5.730 ( -1.371 -0.523 -10.956) 11.054 6.267 ( 11.697 -3.594 5.218) 13.303 6.811 ( -15.112 -4.913 1.024) 15.923 ======================= Grid point 202 (70/140) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -1.143 2.836 3.388) 4.564 1.083 ( 1.143 2.836 3.388) 4.564 1.366 ( -7.868 -0.267 -0.367) 7.881 1.366 ( 7.868 -0.267 -0.367) 7.881 1.877 ( -9.277 -12.961 0.119) 15.939 1.877 ( 9.277 -12.961 0.119) 15.939 2.284 ( -7.568 1.763 8.520) 11.531 2.284 ( 7.568 1.763 8.520) 11.531 3.026 ( -0.540 -0.454 -0.098) 0.712 3.026 ( 0.540 -0.454 -0.098) 0.712 3.595 ( -12.657 11.090 4.757) 17.487 3.595 ( 12.657 11.090 4.757) 17.487 5.384 ( -2.369 -1.709 -4.660) 5.500 5.384 ( 2.369 -1.709 -4.660) 5.500 5.679 ( -3.586 0.715 -10.150) 10.788 5.679 ( 3.586 0.715 -10.150) 10.788 6.523 ( -14.502 -4.937 2.485) 15.519 6.523 ( 14.502 -4.937 2.485) 15.519 ======================= Grid point 207 (71/140) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 0.000 6.264 6.328) 8.905 1.071 ( 0.000 2.559 1.987) 3.240 1.086 ( 0.000 3.138 7.850) 8.454 1.514 ( 0.000 7.978 1.530) 8.124 1.658 ( 0.000 1.167 -3.729) 3.907 1.846 ( 0.000 5.758 -9.530) 11.135 2.233 ( 0.000 -13.575 13.774) 19.339 2.397 ( 0.000 7.042 12.875) 14.675 3.061 ( 0.000 4.344 3.931) 5.859 3.086 ( 0.000 0.386 0.346) 0.518 3.368 ( 0.000 -10.129 -1.022) 10.180 3.881 ( 0.000 -13.990 1.812) 14.107 5.358 ( 0.000 2.012 -4.218) 4.674 5.431 ( 0.000 6.110 -2.835) 6.736 5.554 ( 0.000 -3.179 -14.545) 14.889 5.626 ( 0.000 2.183 -10.032) 10.267 6.246 ( 0.000 14.537 9.124) 17.163 7.210 ( 0.000 -11.789 -0.855) 11.820 ======================= Grid point 208 (72/140) ======================= q-point: ( 0.12 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -2.945 3.500 5.772) 7.364 1.066 ( 2.076 5.120 5.551) 7.832 1.166 ( 4.306 1.166 3.175) 5.476 1.430 ( -5.325 6.896 0.654) 8.737 1.691 ( 0.109 -2.932 -2.974) 4.178 1.910 ( 6.174 8.940 -2.816) 11.223 2.132 ( -8.377 -13.395 7.500) 17.489 2.447 ( 3.223 4.980 14.376) 15.552 3.036 ( -0.521 1.877 1.037) 2.207 3.124 ( 0.028 -0.976 1.502) 1.792 3.312 ( -1.678 -3.304 3.179) 4.883 3.983 ( 7.944 -11.791 -0.485) 14.226 5.329 ( -2.220 3.071 -3.390) 5.084 5.461 ( 2.134 3.490 -2.460) 4.773 5.570 ( 0.897 -2.907 -14.825) 15.133 5.616 ( 0.022 2.232 -12.132) 12.336 6.216 ( -2.698 12.527 10.254) 16.412 7.133 ( -7.768 -11.273 0.129) 13.691 ======================= Grid point 209 (73/140) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 2.267 0.716 4.514) 5.102 1.111 ( 2.246 4.426 4.622) 6.782 1.253 ( 4.951 -1.237 -0.663) 5.146 1.349 ( -3.182 4.765 2.774) 6.367 1.656 ( -3.216 -3.460 -2.364) 5.283 1.949 ( -10.060 -14.515 2.312) 17.811 2.038 ( 6.402 5.862 7.979) 11.791 2.480 ( -0.549 1.570 13.804) 13.904 3.040 ( 0.550 1.191 0.546) 1.421 3.065 ( -3.458 -2.991 0.589) 4.609 3.391 ( 8.349 7.912 4.621) 12.396 4.097 ( 2.397 -4.309 -2.543) 5.548 5.291 ( -1.336 1.567 -2.531) 3.263 5.468 ( -2.320 -0.767 -2.501) 3.496 5.582 ( 2.048 2.349 -14.010) 14.353 5.663 ( 3.742 -1.375 -15.842) 16.336 6.170 ( -1.132 7.080 12.430) 14.350 6.929 ( -12.831 -10.270 2.277) 16.592 ======================= Grid point 210 (74/140) ======================= q-point: ( 0.38 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 5.639 -0.782 0.886) 5.761 1.147 ( 1.526 4.407 2.879) 5.481 1.305 ( -1.074 1.728 4.434) 4.878 1.347 ( 3.707 -4.346 -4.992) 7.587 1.586 ( -2.993 -3.799 1.424) 5.042 1.759 ( -9.226 -15.431 -1.303) 18.026 2.161 ( 6.548 2.692 16.576) 18.025 2.417 ( -5.541 -1.615 16.886) 17.845 3.032 ( -0.015 0.667 -0.931) 1.146 3.049 ( 0.018 1.360 0.079) 1.363 3.595 ( 12.430 11.896 1.711) 17.290 4.048 ( -7.317 5.727 -2.951) 9.749 5.289 ( 1.174 -1.727 -2.575) 3.316 5.400 ( -3.905 -2.426 -4.329) 6.315 5.642 ( 3.497 2.268 -11.950) 12.656 5.718 ( 1.160 -0.498 -15.450) 15.502 6.210 ( 5.971 -0.624 11.696) 13.146 6.661 ( -14.494 -9.099 4.635) 17.730 ======================= Grid point 211 (75/140) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -1.787 3.179 0.754) 3.723 1.152 ( 1.787 3.179 0.754) 3.723 1.336 ( -3.789 -3.311 -1.069) 5.144 1.336 ( 3.789 -3.311 -1.069) 5.144 1.610 ( -5.632 -10.468 0.589) 11.901 1.610 ( 5.632 -10.468 0.589) 11.901 2.292 ( -6.962 -0.576 18.866) 20.118 2.292 ( 6.962 -0.576 18.866) 20.118 3.042 ( -0.640 1.583 -0.759) 1.869 3.042 ( 0.640 1.583 -0.759) 1.869 3.845 ( -12.766 11.590 -1.441) 17.302 3.845 ( 12.766 11.590 -1.441) 17.302 5.332 ( -3.054 -3.106 -3.564) 5.629 5.332 ( 3.054 -3.106 -3.564) 5.629 5.702 ( -2.401 1.346 -12.604) 12.901 5.702 ( 2.401 1.346 -12.604) 12.901 6.395 ( -12.524 -6.578 7.613) 16.064 6.395 ( 12.524 -6.578 7.613) 16.064 ======================= Grid point 216 (76/140) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 0.000 1.419 2.541) 2.911 1.107 ( 0.000 -0.547 4.122) 4.158 1.296 ( 0.000 13.555 -0.041) 13.555 1.554 ( 0.000 -9.658 -2.380) 9.947 1.686 ( 0.000 8.660 2.315) 8.964 1.888 ( 0.000 -9.934 0.761) 9.963 2.156 ( 0.000 12.115 -1.561) 12.215 2.398 ( 0.000 -7.510 -0.475) 7.525 3.089 ( 0.000 0.187 -1.038) 1.054 3.105 ( 0.000 -1.111 -0.096) 1.115 3.333 ( 0.000 8.307 8.717) 12.041 3.585 ( 0.000 -13.933 8.372) 16.255 5.403 ( 0.000 2.428 -5.214) 5.752 5.460 ( 0.000 -2.766 -5.339) 6.013 5.565 ( 0.000 3.733 -9.199) 9.927 5.626 ( 0.000 -1.740 -7.599) 7.796 6.587 ( 0.000 17.023 5.557) 17.907 6.927 ( 0.000 -15.182 2.760) 15.431 ======================= Grid point 217 (77/140) ======================= q-point: ( 0.12 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -1.087 3.110 2.071) 3.891 1.121 ( 1.128 -1.350 3.551) 3.963 1.295 ( 0.021 12.124 -0.212) 12.125 1.534 ( -2.082 -5.911 -0.101) 6.268 1.619 ( -5.138 4.460 -2.177) 7.143 1.813 ( -7.609 -12.423 0.476) 14.575 2.182 ( 2.330 12.963 3.990) 13.761 2.420 ( 1.007 -7.909 6.027) 9.995 3.061 ( -1.295 0.536 0.019) 1.402 3.075 ( -2.492 -1.535 -0.509) 2.971 3.422 ( 8.491 11.316 6.430) 15.540 3.702 ( 10.195 -14.341 3.789) 17.999 5.386 ( -1.751 2.749 -4.711) 5.729 5.451 ( -1.151 -3.252 -4.915) 6.005 5.581 ( 1.696 2.965 -9.759) 10.340 5.628 ( 0.499 -1.120 -8.776) 8.861 6.527 ( -5.814 16.213 6.606) 18.447 6.857 ( -6.984 -14.868 3.617) 16.820 ======================= Grid point 218 (78/140) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -0.251 4.915 1.088) 5.040 1.145 ( 1.395 -2.880 1.707) 3.627 1.299 ( 0.143 8.468 -0.810) 8.508 1.475 ( -3.577 5.042 3.346) 7.029 1.541 ( -2.762 -8.688 -4.819) 10.312 1.635 ( -9.817 -10.772 -0.157) 14.575 2.219 ( 1.279 9.611 14.677) 17.591 2.406 ( -2.419 -7.473 15.202) 17.112 3.048 ( -0.106 0.583 -0.994) 1.157 3.057 ( 0.563 0.086 -0.112) 0.581 3.625 ( 11.950 13.630 0.995) 18.154 3.911 ( 10.193 -12.493 -1.726) 16.216 5.337 ( -3.188 2.764 -3.376) 5.403 5.407 ( -3.371 -3.837 -4.148) 6.579 5.627 ( 2.885 1.990 -10.856) 11.408 5.655 ( 2.400 -0.524 -12.010) 12.259 6.389 ( -7.716 13.082 9.531) 17.931 6.676 ( -11.281 -13.588 5.888) 18.616 ======================= Grid point 219 (79/140) ======================= q-point: ( 0.38 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 3.297 2.729 0.014) 4.280 1.179 ( 2.228 -4.826 -0.587) 5.348 1.276 ( -2.902 4.658 -0.965) 5.572 1.396 ( -6.660 -0.279 -3.350) 7.460 1.477 ( -1.965 -6.292 5.579) 8.636 1.518 ( -1.886 -4.015 0.853) 4.517 2.240 ( 1.291 4.657 20.412) 20.976 2.342 ( -3.726 -4.774 20.331) 21.214 3.059 ( 0.899 1.254 -0.661) 1.679 3.070 ( 0.546 0.341 0.385) 0.750 3.857 ( 11.440 12.192 -3.718) 17.127 4.053 ( 3.680 -5.343 -5.249) 8.346 5.279 ( -2.218 1.079 -1.968) 3.156 5.331 ( -4.053 -3.514 -3.075) 6.183 5.685 ( 2.970 1.702 -12.949) 13.394 5.709 ( 2.545 -0.587 -15.802) 16.016 6.270 ( -3.554 6.384 13.248) 15.129 6.452 ( -11.113 -10.216 9.270) 17.715 ======================= Grid point 220 (80/140) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -4.992 -2.103 -1.885) 5.735 1.169 ( 4.992 -2.103 -1.885) 5.735 1.268 ( -4.718 -0.650 -0.535) 4.793 1.268 ( 4.718 -0.650 -0.535) 4.793 1.487 ( -1.523 -2.192 3.764) 4.615 1.487 ( 1.523 -2.192 3.764) 4.615 2.278 ( -2.741 -0.452 21.826) 22.002 2.278 ( 2.741 -0.452 21.826) 22.002 3.072 ( -0.328 0.922 0.244) 1.008 3.072 ( 0.328 0.922 0.244) 1.008 4.032 ( -5.782 5.200 -6.054) 9.855 4.032 ( 5.782 5.200 -6.054) 9.855 5.272 ( -1.623 -1.957 -1.843) 3.140 5.272 ( 1.623 -1.957 -1.843) 3.140 5.727 ( -0.912 0.827 -16.135) 16.182 5.727 ( 0.912 0.827 -16.135) 16.182 6.285 ( -5.321 -3.147 13.266) 14.635 6.285 ( 5.321 -3.147 13.266) 14.635 ======================= Grid point 252 (81/140) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 0.000 2.789) 2.789 1.193 ( 0.000 0.000 14.250) 14.250 1.267 ( 0.000 0.000 6.780) 6.780 1.376 ( 0.000 0.000 10.438) 10.438 1.403 ( 0.000 0.000 -5.409) 5.409 1.764 ( 0.000 0.000 -5.083) 5.083 2.602 ( 0.000 0.000 25.764) 25.764 2.910 ( 0.000 0.000 -5.012) 5.012 2.994 ( 0.000 0.000 17.669) 17.669 3.004 ( 0.000 0.000 -5.223) 5.223 3.695 ( 0.000 0.000 -2.859) 2.859 4.080 ( 0.000 0.000 -11.740) 11.740 5.164 ( 0.000 0.000 -3.262) 3.262 5.194 ( 0.000 0.000 -9.819) 9.819 5.250 ( 0.000 0.000 -1.841) 1.841 5.365 ( 0.000 0.000 -10.665) 10.665 6.244 ( 0.000 0.000 14.524) 14.524 7.311 ( 0.000 0.000 -10.319) 10.319 ======================= Grid point 253 (82/140) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 0.162 0.000 3.814) 3.818 1.138 ( -4.052 0.000 9.783) 10.589 1.299 ( 2.775 0.000 8.653) 9.088 1.407 ( 2.834 0.000 6.229) 6.843 1.477 ( 6.594 0.000 -5.249) 8.429 1.766 ( 0.511 0.000 -3.227) 3.267 2.566 ( -3.248 0.000 19.502) 19.770 2.788 ( -9.418 0.000 2.139) 9.658 3.046 ( 2.523 0.000 8.838) 9.191 3.071 ( 6.047 0.000 -0.307) 6.055 3.617 ( -7.448 0.000 -1.987) 7.708 4.031 ( -4.698 0.000 -8.840) 10.011 5.183 ( 1.651 0.000 -4.298) 4.604 5.205 ( 1.014 0.000 -10.983) 11.030 5.284 ( 3.321 0.000 -1.241) 3.545 5.408 ( 4.080 0.000 -10.785) 11.531 6.257 ( 1.435 0.000 14.139) 14.212 7.245 ( -6.594 0.000 -8.802) 10.998 ======================= Grid point 254 (83/140) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -1.344 0.000 4.466) 4.664 1.111 ( 0.035 0.000 4.872) 4.872 1.342 ( 1.276 0.000 10.495) 10.572 1.454 ( 1.141 0.000 -2.162) 2.445 1.638 ( 9.881 0.000 -7.597) 12.464 1.807 ( 4.520 0.000 0.838) 4.597 2.487 ( -5.079 0.000 9.776) 11.017 2.581 ( -11.753 0.000 1.564) 11.857 3.073 ( 0.484 0.000 5.623) 5.644 3.190 ( 4.583 0.000 4.899) 6.709 3.463 ( -6.231 0.000 1.292) 6.363 3.917 ( -6.866 0.000 -2.378) 7.266 5.217 ( 1.741 0.000 -6.012) 6.259 5.229 ( 1.401 0.000 -11.682) 11.766 5.361 ( 4.251 0.000 -1.686) 4.574 5.493 ( 3.891 0.000 -10.679) 11.366 6.311 ( 4.511 0.000 12.379) 13.176 7.075 ( -10.613 0.000 -5.187) 11.812 ======================= Grid point 255 (84/140) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 1.337 0.000 0.267) 1.363 1.112 ( 0.096 0.000 3.890) 3.891 1.355 ( 0.563 0.000 8.978) 8.996 1.437 ( -2.505 0.000 -3.350) 4.183 1.846 ( 11.405 0.000 -8.712) 14.352 1.942 ( 8.790 0.000 -0.870) 8.833 2.350 ( -11.930 0.000 -0.034) 11.930 2.360 ( -8.203 0.000 3.134) 8.781 3.077 ( 0.329 0.000 4.407) 4.420 3.173 ( -4.607 0.000 3.971) 6.082 3.477 ( 6.390 0.000 7.946) 10.197 3.776 ( -7.690 0.000 4.111) 8.720 5.246 ( 1.228 0.000 -7.590) 7.689 5.253 ( 0.942 0.000 -10.995) 11.036 5.440 ( 3.837 0.000 -3.467) 5.171 5.533 ( 0.116 0.000 -8.970) 8.971 6.437 ( 8.603 0.000 8.444) 12.054 6.855 ( -11.859 0.000 -0.897) 11.893 ======================= Grid point 256 (85/140) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.656 0.000 1.009) 1.203 1.109 ( 0.656 0.000 1.009) 1.203 1.383 ( -2.498 0.000 2.740) 3.707 1.383 ( 2.498 0.000 2.740) 3.707 2.044 ( -5.584 0.000 -10.538) 11.926 2.044 ( 5.584 0.000 -10.538) 11.926 2.205 ( -3.834 0.000 4.617) 6.002 2.205 ( 3.834 0.000 4.617) 6.002 3.100 ( -2.381 0.000 4.214) 4.840 3.100 ( 2.381 0.000 4.214) 4.840 3.623 ( -8.062 0.000 8.166) 11.475 3.623 ( 8.062 0.000 8.166) 11.475 5.261 ( -0.207 0.000 -9.315) 9.317 5.261 ( 0.207 0.000 -9.315) 9.317 5.505 ( -2.746 0.000 -6.177) 6.760 5.505 ( 2.746 0.000 -6.177) 6.760 6.631 ( -11.181 0.000 3.640) 11.759 6.631 ( 11.181 0.000 3.640) 11.759 ======================= Grid point 261 (86/140) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 0.164 2.849) 2.853 1.209 ( 0.000 -4.207 9.031) 9.963 1.232 ( 0.000 2.460 13.076) 13.305 1.424 ( 0.000 4.263 5.896) 7.275 1.429 ( 0.000 3.533 -6.757) 7.625 1.741 ( 0.000 -2.224 -5.210) 5.665 2.605 ( 0.000 -0.450 14.823) 14.830 2.750 ( 0.000 -15.218 5.535) 16.193 2.998 ( 0.000 7.969 3.319) 8.633 3.097 ( 0.000 1.829 4.245) 4.622 3.577 ( 0.000 -10.077 -2.076) 10.289 4.032 ( 0.000 -4.256 -7.131) 8.305 5.202 ( 0.000 0.703 -9.357) 9.383 5.209 ( 0.000 3.424 -6.316) 7.185 5.337 ( 0.000 6.916 -3.847) 7.914 5.372 ( 0.000 0.884 -7.687) 7.737 6.295 ( 0.000 5.065 14.292) 15.163 7.275 ( 0.000 -3.487 -8.496) 9.184 ======================= Grid point 262 (87/140) ======================= q-point: ( 0.12 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -1.502 -0.618 4.321) 4.617 1.167 ( -2.047 0.507 8.165) 8.433 1.287 ( 2.740 -3.126 7.384) 8.474 1.370 ( 0.122 2.485 3.675) 4.438 1.566 ( 7.281 5.447 -4.160) 9.999 1.753 ( 2.250 -0.912 -3.361) 4.146 2.471 ( -9.985 -9.209 5.293) 14.578 2.806 ( 0.183 -2.507 19.328) 19.491 2.964 ( 0.357 1.766 -3.947) 4.339 3.158 ( 4.196 3.224 4.937) 7.237 3.502 ( -6.286 -8.664 -0.007) 10.704 4.051 ( 0.500 -0.430 -6.702) 6.734 5.192 ( -0.081 0.824 -6.349) 6.403 5.230 ( 1.190 2.635 -10.245) 10.645 5.341 ( 1.328 4.224 -4.396) 6.240 5.407 ( 2.772 0.342 -7.012) 7.548 6.300 ( 0.657 4.306 13.954) 14.618 7.212 ( -6.286 -3.210 -7.133) 10.035 ======================= Grid point 263 (88/140) ======================= q-point: ( 0.25 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -0.264 -0.659 3.576) 3.646 1.140 ( -0.712 1.950 4.729) 5.165 1.340 ( 2.897 -5.573 1.538) 6.466 1.388 ( 0.655 1.186 6.057) 6.206 1.647 ( 1.869 -0.138 -4.231) 4.628 1.884 ( 10.583 6.026 -3.256) 12.606 2.268 ( -10.499 -13.110 1.013) 16.826 2.738 ( -5.488 7.023 14.645) 17.144 3.008 ( 2.200 -3.015 -0.068) 3.733 3.206 ( -1.164 -1.233 4.880) 5.166 3.418 ( 0.381 -1.383 3.963) 4.215 4.009 ( -5.077 5.506 -3.909) 8.448 5.203 ( 1.123 -0.668 -6.633) 6.760 5.249 ( 0.769 1.702 -11.229) 11.383 5.390 ( 3.324 2.302 -3.458) 5.321 5.465 ( 3.030 -2.204 -8.487) 9.277 6.331 ( 2.945 2.167 12.575) 13.095 7.048 ( -10.418 -2.759 -3.821) 11.435 ======================= Grid point 264 (89/140) ======================= q-point: ( 0.38 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 1.585 -0.435 -0.120) 1.648 1.133 ( -0.269 1.913 2.866) 3.456 1.377 ( 0.435 0.527 6.284) 6.321 1.389 ( -0.114 -3.818 -2.178) 4.397 1.704 ( 4.910 -5.958 -1.130) 7.803 1.999 ( -5.870 -10.134 -8.024) 14.196 2.186 ( 8.656 6.384 4.095) 11.509 2.608 ( -8.384 10.094 7.608) 15.168 3.033 ( 0.793 -2.723 2.048) 3.498 3.126 ( -4.878 -3.996 4.716) 7.874 3.520 ( 8.154 3.923 6.307) 11.030 3.870 ( -8.742 7.126 0.783) 11.305 5.228 ( 1.326 -1.291 -7.820) 8.036 5.258 ( 0.028 0.094 -10.271) 10.271 5.454 ( 3.094 1.178 -3.926) 5.135 5.509 ( 1.152 -2.079 -8.709) 9.028 6.427 ( 7.277 -0.585 9.291) 11.816 6.829 ( -11.914 -2.593 0.250) 12.196 ======================= Grid point 265 (90/140) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -1.594 0.540 -0.288) 1.707 1.116 ( 1.594 0.540 -0.288) 1.707 1.381 ( -0.537 -0.626 2.402) 2.539 1.381 ( 0.537 -0.626 2.402) 2.539 1.836 ( -8.425 -11.417 -3.256) 14.558 1.836 ( 8.425 -11.417 -3.256) 14.558 2.411 ( -11.840 11.401 3.044) 16.716 2.411 ( 11.840 11.401 3.044) 16.716 3.058 ( -2.170 -3.126 3.668) 5.285 3.058 ( 2.170 -3.126 3.668) 5.285 3.692 ( -9.409 5.718 4.911) 12.056 3.692 ( 9.409 5.718 4.911) 12.056 5.250 ( -0.836 -1.021 -8.977) 9.074 5.250 ( 0.836 -1.021 -8.977) 9.074 5.502 ( -1.717 -0.260 -6.359) 6.591 5.502 ( 1.717 -0.260 -6.359) 6.591 6.605 ( -10.894 -2.247 4.702) 12.077 6.605 ( 10.894 -2.247 4.702) 12.077 ======================= Grid point 270 (91/140) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 -0.139 2.566) 2.570 1.173 ( 0.000 2.337 6.148) 6.577 1.242 ( 0.000 -1.535 7.642) 7.795 1.537 ( 0.000 6.265 1.484) 6.438 1.574 ( 0.000 8.159 -5.178) 9.663 1.674 ( 0.000 -3.127 -7.526) 8.149 2.408 ( 0.000 -15.966 3.902) 16.436 2.551 ( 0.000 -5.369 1.621) 5.608 3.103 ( 0.000 -0.638 2.164) 2.256 3.176 ( 0.000 4.783 7.790) 9.141 3.379 ( 0.000 -3.599 2.785) 4.551 3.914 ( 0.000 -6.944 0.980) 7.013 5.222 ( 0.000 1.133 -9.354) 9.423 5.263 ( 0.000 1.159 -11.811) 11.867 5.414 ( 0.000 3.064 -1.911) 3.611 5.468 ( 0.000 4.497 -4.985) 6.713 6.463 ( 0.000 10.846 12.088) 16.241 7.164 ( 0.000 -7.227 -3.946) 8.234 ======================= Grid point 271 (92/140) ======================= q-point: ( 0.12 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -2.284 -0.291 3.390) 4.098 1.180 ( 0.744 2.643 5.177) 5.861 1.234 ( -1.024 -2.116 3.223) 3.989 1.465 ( -2.108 5.480 2.988) 6.588 1.626 ( 0.208 -2.086 -3.220) 3.842 1.784 ( 9.815 4.489 -7.706) 13.262 2.227 ( -10.731 -10.659 1.971) 15.253 2.703 ( 8.178 -6.469 7.961) 13.119 3.045 ( -3.563 2.444 1.725) 4.653 3.189 ( -1.346 -2.961 4.507) 5.558 3.385 ( 2.035 2.533 5.083) 6.033 3.972 ( 4.817 -6.772 -1.115) 8.385 5.212 ( -0.705 1.116 -8.619) 8.720 5.279 ( 1.084 0.781 -12.793) 12.863 5.415 ( 0.101 3.089 -3.681) 4.807 5.454 ( -0.930 3.530 -3.296) 4.918 6.444 ( -1.729 9.461 12.196) 15.532 7.107 ( -5.784 -7.015 -2.902) 9.544 ======================= Grid point 272 (93/140) ======================= q-point: ( 0.25 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -0.431 -1.104 2.557) 2.819 1.194 ( 0.357 3.381 2.822) 4.418 1.221 ( 0.286 -4.146 -1.677) 4.482 1.439 ( -1.487 2.089 4.322) 5.026 1.625 ( 0.165 -1.852 0.325) 1.887 1.867 ( -4.610 -11.597 -6.228) 13.948 2.169 ( 7.839 8.407 3.745) 12.089 2.790 ( 0.492 -2.171 15.360) 15.520 3.008 ( -0.146 1.919 -3.506) 3.999 3.120 ( -4.676 -5.389 4.483) 8.427 3.474 ( 6.725 6.513 4.331) 10.316 4.041 ( 1.042 -3.268 -3.538) 4.928 5.201 ( -0.296 0.515 -7.210) 7.235 5.282 ( -1.023 0.325 -12.816) 12.861 5.426 ( 1.530 1.180 -7.181) 7.436 5.453 ( 0.879 1.850 -1.865) 2.770 6.414 ( -0.834 5.999 12.021) 13.460 6.952 ( -9.880 -6.461 -0.237) 11.807 ======================= Grid point 273 (94/140) ======================= q-point: ( 0.38 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 2.023 -1.329 -0.935) 2.595 1.181 ( -2.106 1.709 -1.443) 3.072 1.254 ( 3.124 -5.671 -1.949) 6.762 1.397 ( -2.839 -0.889 2.530) 3.905 1.635 ( 0.857 -1.468 4.315) 4.638 1.744 ( -5.737 -10.370 0.774) 11.877 2.387 ( 12.175 9.924 5.864) 16.766 2.741 ( -5.157 1.970 15.070) 16.050 3.013 ( 0.042 0.867 -3.315) 3.427 3.043 ( -2.797 -2.941 2.765) 4.911 3.631 ( 9.437 6.747 1.921) 11.759 3.989 ( -6.338 2.718 -3.436) 7.705 5.204 ( 0.602 -0.779 -6.646) 6.718 5.252 ( -1.684 -0.808 -10.044) 10.216 5.467 ( 2.123 -1.315 -8.340) 8.705 5.478 ( 1.397 0.898 -4.662) 4.949 6.433 ( 3.370 1.581 10.520) 11.159 6.745 ( -11.078 -5.306 3.296) 12.717 ======================= Grid point 274 (95/140) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -3.566 -0.543 -3.379) 4.943 1.120 ( 3.566 -0.543 -3.379) 4.943 1.328 ( -4.166 -4.362 0.006) 6.032 1.328 ( 4.166 -4.362 0.006) 6.032 1.666 ( -2.591 -4.245 4.944) 7.012 1.666 ( 2.591 -4.245 4.944) 7.012 2.599 ( -9.461 5.894 11.170) 15.781 2.599 ( 9.461 5.894 11.170) 15.781 3.014 ( -0.538 -0.322 -0.739) 0.970 3.014 ( 0.538 -0.322 -0.739) 0.970 3.823 ( -10.007 6.079 -1.038) 11.754 3.823 ( 10.007 6.079 -1.038) 11.754 5.223 ( -1.296 -1.394 -7.731) 7.962 5.223 ( 1.296 -1.394 -7.731) 7.962 5.492 ( -0.285 -0.752 -7.213) 7.258 5.492 ( 0.285 -0.752 -7.213) 7.258 6.550 ( -8.592 -2.665 7.219) 11.535 6.550 ( 8.592 -2.665 7.219) 11.535 ======================= Grid point 279 (96/140) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.000 2.333 2.439) 3.375 1.190 ( 0.000 -2.960 4.189) 5.129 1.297 ( 0.000 9.001 0.357) 9.008 1.502 ( 0.000 -9.178 -2.983) 9.650 1.676 ( 0.000 6.689 -2.509) 7.144 1.762 ( 0.000 1.713 -9.628) 9.779 2.199 ( 0.000 -0.015 2.512) 2.512 2.369 ( 0.000 -11.253 -2.845) 11.607 3.091 ( 0.000 -0.020 1.129) 1.130 3.123 ( 0.000 -3.517 1.476) 3.814 3.525 ( 0.000 10.992 10.667) 15.317 3.743 ( 0.000 -9.468 7.450) 12.048 5.246 ( 0.000 1.130 -9.984) 10.048 5.265 ( 0.000 -0.577 -11.409) 11.424 5.479 ( 0.000 2.698 -1.969) 3.340 5.511 ( 0.000 -0.074 -3.729) 3.730 6.720 ( 0.000 12.955 7.321) 14.880 6.974 ( 0.000 -10.888 1.682) 11.017 ======================= Grid point 280 (97/140) ======================= q-point: ( 0.12 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -2.440 2.920 1.504) 4.092 1.176 ( -1.603 -3.316 1.781) 4.091 1.298 ( 0.177 8.322 0.715) 8.355 1.493 ( -1.529 -8.314 -4.348) 9.506 1.600 ( -3.452 5.842 1.318) 6.912 1.747 ( -4.395 -7.529 -5.376) 10.242 2.239 ( 6.932 11.023 1.188) 13.076 2.508 ( 9.928 -12.344 1.180) 15.885 3.064 ( -2.252 0.390 1.115) 2.543 3.095 ( -2.615 -3.226 2.040) 4.627 3.564 ( 3.857 11.061 8.138) 14.263 3.791 ( 4.545 -10.160 4.729) 12.093 5.238 ( -0.688 1.404 -9.701) 9.826 5.268 ( -0.001 -1.262 -11.356) 11.426 5.478 ( -0.141 2.417 -2.556) 3.521 5.500 ( -1.017 0.495 -3.741) 3.908 6.677 ( -4.207 12.156 7.871) 15.080 6.921 ( -5.334 -10.651 2.451) 12.162 ======================= Grid point 281 (98/140) ======================= q-point: ( 0.25 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -1.887 2.602 -0.357) 3.234 1.137 ( -1.906 -4.110 -2.232) 5.050 1.295 ( -0.933 6.025 -0.018) 6.097 1.429 ( -4.593 -4.764 -4.931) 8.252 1.588 ( 1.312 -0.062 6.781) 6.907 1.651 ( -3.823 -6.258 2.389) 7.713 2.416 ( 9.680 13.064 4.845) 16.966 2.664 ( 5.299 -9.693 9.275) 14.424 3.031 ( -0.722 0.211 -1.385) 1.576 3.042 ( -2.305 -1.656 1.258) 3.105 3.663 ( 6.263 10.862 2.816) 12.851 3.891 ( 5.087 -10.059 -0.572) 11.286 5.222 ( -1.037 1.388 -8.385) 8.563 5.257 ( -1.205 -1.874 -10.427) 10.662 5.471 ( -0.634 2.017 -5.277) 5.685 5.485 ( -0.221 0.654 -3.892) 3.953 6.579 ( -5.314 9.445 9.115) 14.161 6.783 ( -8.484 -9.466 4.481) 13.478 ======================= Grid point 282 (99/140) ======================= q-point: ( 0.38 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 1.012 0.869 -2.578) 2.903 1.114 ( -0.680 -4.826 -5.118) 7.067 1.259 ( -2.122 2.984 -0.699) 3.727 1.334 ( -4.920 -4.136 -2.799) 7.011 1.616 ( 0.940 -0.540 7.934) 8.007 1.622 ( 0.483 -1.859 9.019) 9.221 2.572 ( 6.166 7.638 12.585) 15.961 2.702 ( -0.758 -4.689 16.162) 16.846 3.021 ( 0.188 0.692 -2.192) 2.306 3.035 ( 0.572 0.120 -3.851) 3.895 3.797 ( 7.275 8.685 -2.475) 11.596 3.957 ( 1.078 -5.485 -4.735) 7.326 5.202 ( -0.836 0.597 -6.440) 6.521 5.225 ( -1.814 -1.472 -8.024) 8.357 5.466 ( 0.255 0.911 -7.749) 7.807 5.484 ( -0.139 -0.446 -6.419) 6.436 6.500 ( -2.255 4.716 9.985) 11.271 6.619 ( -7.788 -6.341 7.123) 12.312 ======================= Grid point 283 (100/140) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -2.337 -1.884 -5.241) 6.040 1.087 ( 2.337 -1.884 -5.241) 6.040 1.257 ( -2.415 -1.554 -0.700) 2.956 1.257 ( 2.415 -1.554 -0.700) 2.956 1.629 ( -0.294 -0.387 9.540) 9.552 1.629 ( 0.294 -0.387 9.540) 9.552 2.660 ( -3.335 0.826 17.077) 17.419 2.660 ( 3.335 0.826 17.077) 17.419 3.035 ( -0.654 1.228 -3.954) 4.191 3.035 ( 0.654 1.228 -3.954) 4.191 3.920 ( -4.738 2.654 -5.478) 7.714 3.920 ( 4.738 2.654 -5.478) 7.714 5.199 ( -0.683 -0.699 -6.101) 6.179 5.199 ( 0.683 -0.699 -6.101) 6.179 5.476 ( -0.632 -0.534 -8.373) 8.414 5.476 ( 0.632 -0.534 -8.373) 8.414 6.508 ( -3.289 -1.114 9.344) 9.968 6.508 ( 3.289 -1.114 9.344) 9.968 ======================= Grid point 315 (101/140) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.000 0.000 1.632) 1.632 1.270 ( 0.000 0.000 -4.642) 4.642 1.400 ( 0.000 0.000 6.902) 6.902 1.479 ( 0.000 0.000 11.143) 11.143 1.573 ( 0.000 0.000 7.950) 7.950 1.655 ( 0.000 0.000 -6.022) 6.022 2.797 ( 0.000 0.000 -5.351) 5.351 2.869 ( 0.000 0.000 -7.708) 7.708 3.064 ( 0.000 0.000 21.596) 21.596 3.279 ( 0.000 0.000 11.586) 11.586 3.629 ( 0.000 0.000 -3.963) 3.963 3.826 ( 0.000 0.000 -14.295) 14.295 5.046 ( 0.000 0.000 -4.675) 4.675 5.069 ( 0.000 0.000 -5.078) 5.078 5.237 ( 0.000 0.000 -0.291) 0.291 5.255 ( 0.000 0.000 -2.090) 2.090 6.533 ( 0.000 0.000 15.040) 15.040 7.086 ( 0.000 0.000 -12.762) 12.762 ======================= Grid point 316 (102/140) ======================= q-point: ( 0.12 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 2.104 0.000 2.484) 3.256 1.287 ( -4.925 0.000 2.952) 5.742 1.333 ( 3.128 0.000 -0.642) 3.193 1.490 ( -5.616 0.000 0.406) 5.631 1.545 ( 3.400 0.000 9.800) 10.374 1.730 ( 4.939 0.000 -0.163) 4.941 2.722 ( -7.428 0.000 -4.981) 8.944 2.739 ( -9.421 0.000 -1.503) 9.540 3.197 ( 9.325 0.000 13.660) 16.540 3.257 ( -2.127 0.000 10.086) 10.308 3.571 ( -5.185 0.000 -2.557) 5.781 3.832 ( 0.589 0.000 -11.740) 11.754 5.050 ( 0.455 0.000 -4.826) 4.847 5.075 ( 0.528 0.000 -5.402) 5.427 5.269 ( 3.024 0.000 -0.478) 3.062 5.291 ( 3.420 0.000 -2.540) 4.260 6.534 ( 0.244 0.000 14.293) 14.296 7.047 ( -3.918 0.000 -11.486) 12.136 ======================= Grid point 317 (103/140) ======================= q-point: ( 0.25 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -5.539 0.000 4.307) 7.017 1.194 ( 0.187 0.000 3.673) 3.678 1.403 ( -2.431 0.000 -2.954) 3.826 1.459 ( 7.766 0.000 -4.033) 8.751 1.585 ( 1.070 0.000 7.803) 7.876 1.820 ( 4.229 0.000 -0.509) 4.259 2.535 ( -11.301 0.000 -3.786) 11.918 2.552 ( -9.733 0.000 -1.554) 9.857 3.209 ( -2.483 0.000 7.070) 7.493 3.313 ( -0.466 0.000 4.863) 4.885 3.515 ( 2.988 0.000 5.754) 6.483 3.842 ( 0.128 0.000 -5.792) 5.794 5.062 ( 0.747 0.000 -5.434) 5.485 5.086 ( 0.542 0.000 -6.132) 6.156 5.337 ( 3.609 0.000 -0.803) 3.698 5.366 ( 3.804 0.000 -3.305) 5.039 6.549 ( 1.495 0.000 11.919) 12.012 6.946 ( -6.335 0.000 -8.050) 10.243 ======================= Grid point 318 (104/140) ======================= q-point: ( 0.38 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -1.892 0.000 0.816) 2.061 1.153 ( -3.520 0.000 -0.166) 3.523 1.414 ( 2.775 0.000 1.663) 3.235 1.532 ( -1.392 0.000 8.512) 8.626 1.669 ( 8.737 0.000 -8.021) 11.861 1.881 ( 1.474 0.000 -5.652) 5.841 2.328 ( -8.816 0.000 -0.812) 8.853 2.374 ( -8.426 0.000 -1.218) 8.513 3.173 ( -1.040 0.000 4.651) 4.766 3.237 ( -4.484 0.000 1.937) 4.884 3.642 ( 7.433 0.000 8.686) 11.432 3.827 ( -1.876 0.000 0.633) 1.980 5.078 ( 0.819 0.000 -6.357) 6.410 5.093 ( 0.160 0.000 -6.832) 6.834 5.397 ( 2.466 0.000 -1.319) 2.797 5.420 ( 1.635 0.000 -3.242) 3.631 6.598 ( 3.750 0.000 7.750) 8.610 6.816 ( -6.851 0.000 -3.215) 7.568 ======================= Grid point 319 (105/140) ======================= q-point: (-0.50 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -1.864 0.000 -1.628) 2.475 1.095 ( 1.864 0.000 -1.628) 2.475 1.478 ( -3.490 0.000 6.686) 7.542 1.478 ( 3.490 0.000 6.686) 7.542 1.833 ( -6.761 0.000 -10.659) 12.623 1.833 ( 6.761 0.000 -10.659) 12.623 2.259 ( -2.259 0.000 1.342) 2.628 2.259 ( 2.259 0.000 1.342) 2.628 3.177 ( -1.622 0.000 3.101) 3.499 3.177 ( 1.622 0.000 3.101) 3.499 3.763 ( -4.879 0.000 5.731) 7.526 3.763 ( 4.879 0.000 5.731) 7.526 5.091 ( -0.443 0.000 -6.975) 6.989 5.091 ( 0.443 0.000 -6.975) 6.989 5.428 ( -0.726 0.000 -2.273) 2.386 5.428 ( 0.726 0.000 -2.273) 2.386 6.692 ( -5.842 0.000 2.334) 6.291 6.692 ( 5.842 0.000 2.334) 6.291 ======================= Grid point 324 (106/140) ======================= q-point: ( 0.00 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 0.000 0.914 2.214) 2.395 1.305 ( 0.000 3.020 -5.852) 6.585 1.365 ( 0.000 -3.594 7.058) 7.920 1.461 ( 0.000 -1.578 9.306) 9.439 1.560 ( 0.000 -0.358 6.571) 6.581 1.638 ( 0.000 -1.663 -4.891) 5.166 2.676 ( 0.000 -8.160 -3.281) 8.795 2.717 ( 0.000 -12.967 -5.562) 14.109 3.217 ( 0.000 10.106 15.480) 18.487 3.243 ( 0.000 -3.171 8.479) 9.052 3.534 ( 0.000 -7.418 -1.850) 7.645 3.859 ( 0.000 2.403 -10.911) 11.172 5.049 ( 0.000 0.336 -5.146) 5.157 5.074 ( 0.000 0.342 -5.827) 5.837 5.300 ( 0.000 5.205 -0.948) 5.290 5.302 ( 0.000 3.935 -1.353) 4.161 6.574 ( 0.000 3.974 14.332) 14.872 7.083 ( 0.000 -0.469 -11.229) 11.239 ======================= Grid point 325 (107/140) ======================= q-point: ( 0.12 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.751 -0.379 2.883) 3.003 1.285 ( -5.040 -0.260 3.240) 5.997 1.342 ( 0.177 -1.966 -0.641) 2.075 1.461 ( 1.022 0.535 4.136) 4.294 1.543 ( 0.134 -0.615 0.861) 1.066 1.729 ( 6.452 -0.280 1.629) 6.660 2.463 ( -12.259 -13.349 -3.489) 18.457 2.850 ( 3.426 -1.796 -6.089) 7.213 3.161 ( -2.835 -0.963 14.534) 14.839 3.289 ( 2.618 2.560 7.649) 8.480 3.504 ( -2.240 -4.633 1.103) 5.263 3.887 ( 2.001 3.280 -10.309) 11.001 5.052 ( 0.303 0.191 -5.150) 5.162 5.078 ( 0.387 0.277 -5.965) 5.984 5.286 ( 0.653 2.753 -1.314) 3.120 5.347 ( 2.530 3.674 -1.316) 4.650 6.569 ( -0.471 3.313 13.551) 13.958 7.045 ( -3.797 -0.370 -9.978) 10.682 ======================= Grid point 326 (108/140) ======================= q-point: ( 0.25 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -3.335 -1.563 4.102) 5.513 1.211 ( -1.580 1.096 2.717) 3.328 1.310 ( -1.043 -6.474 -2.561) 7.040 1.530 ( 1.941 0.280 4.874) 5.254 1.556 ( 3.633 1.930 -3.667) 5.511 1.846 ( 4.902 1.193 -0.340) 5.057 2.258 ( -7.765 -10.679 -1.243) 13.261 2.812 ( -6.409 9.639 -3.616) 12.127 3.130 ( -0.857 -5.463 9.162) 10.702 3.298 ( -2.952 -2.292 3.488) 5.113 3.514 ( 4.692 0.602 6.835) 8.312 3.905 ( -0.476 4.250 -6.919) 8.134 5.061 ( 0.582 -0.067 -5.407) 5.438 5.087 ( 0.454 0.050 -6.334) 6.351 5.327 ( 3.244 -0.025 -2.010) 3.817 5.391 ( 1.984 1.709 -1.507) 3.021 6.565 ( 0.348 1.648 11.265) 11.390 6.944 ( -6.426 -0.365 -6.685) 9.280 ======================= Grid point 327 (109/140) ======================= q-point: ( 0.38 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -1.771 -1.032 0.428) 2.094 1.151 ( -4.111 -0.446 -1.184) 4.302 1.357 ( 4.582 -5.053 0.705) 6.857 1.511 ( -2.342 -3.329 5.296) 6.679 1.665 ( 5.741 1.791 -2.940) 6.694 1.865 ( -3.272 -3.416 -4.527) 6.547 2.233 ( 5.718 3.223 1.174) 6.668 2.640 ( -10.926 13.561 -2.271) 17.562 3.121 ( 0.117 -4.117 5.308) 6.719 3.212 ( -4.671 -2.667 3.412) 6.370 3.644 ( 7.448 0.437 6.388) 9.822 3.867 ( -3.461 2.938 -1.444) 4.763 5.074 ( 0.730 -0.283 -6.009) 6.060 5.092 ( 0.011 -0.197 -6.678) 6.681 5.391 ( 2.885 -0.795 -2.415) 3.845 5.421 ( 1.032 0.302 -1.844) 2.134 6.594 ( 2.946 -0.149 7.540) 8.096 6.810 ( -7.226 -0.753 -2.224) 7.598 ======================= Grid point 328 (110/140) ======================= q-point: (-0.50 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -2.029 -0.907 -2.000) 2.990 1.087 ( 2.029 -0.907 -2.000) 2.990 1.447 ( -4.230 -3.933 3.571) 6.791 1.447 ( 4.230 -3.933 3.571) 6.791 1.772 ( -5.442 -2.454 -2.988) 6.675 1.772 ( 5.442 -2.454 -2.988) 6.675 2.415 ( -11.677 12.047 -1.322) 16.830 2.415 ( 11.677 12.047 -1.322) 16.830 3.143 ( -2.342 -3.032 4.035) 5.564 3.143 ( 2.342 -3.032 4.035) 5.564 3.775 ( -5.950 1.052 3.354) 6.911 3.775 ( 5.950 1.052 3.354) 6.911 5.087 ( -0.521 -0.349 -6.569) 6.599 5.087 ( 0.521 -0.349 -6.569) 6.599 5.426 ( -0.697 -0.340 -2.226) 2.357 5.426 ( 0.697 -0.340 -2.226) 2.357 6.680 ( -5.897 -0.995 2.749) 6.582 6.680 ( 5.897 -0.995 2.749) 6.582 ======================= Grid point 333 (111/140) ======================= q-point: ( 0.00 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 0.000 0.669 3.994) 4.050 1.281 ( 0.000 -2.434 4.984) 5.547 1.339 ( 0.000 -1.918 0.616) 2.014 1.455 ( 0.000 2.189 -5.935) 6.326 1.578 ( 0.000 1.805 2.312) 2.933 1.589 ( 0.000 -2.459 -0.837) 2.597 2.415 ( 0.000 -13.871 -1.544) 13.956 2.495 ( 0.000 -9.297 -5.387) 10.745 3.169 ( 0.000 -3.376 4.019) 5.249 3.265 ( 0.000 -6.692 0.540) 6.714 3.531 ( 0.000 9.095 11.991) 15.050 3.893 ( 0.000 0.247 -3.780) 3.788 5.059 ( 0.000 0.578 -6.107) 6.135 5.080 ( 0.000 0.176 -6.731) 6.733 5.390 ( 0.000 3.949 -0.672) 4.006 5.409 ( 0.000 4.304 -1.796) 4.664 6.694 ( 0.000 7.130 11.408) 13.453 7.058 ( 0.000 -2.170 -6.918) 7.250 ======================= Grid point 334 (112/140) ======================= q-point: ( 0.12 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -2.136 -1.214 3.386) 4.184 1.259 ( -3.079 -2.926 2.689) 5.028 1.279 ( -3.779 -0.494 1.766) 4.200 1.473 ( 0.284 -2.279 -3.341) 4.054 1.570 ( 2.853 3.983 -3.519) 6.032 1.714 ( 7.777 -1.271 2.387) 8.234 2.229 ( -8.246 -7.120 -0.945) 10.936 2.710 ( 11.729 -9.813 -4.302) 15.886 3.130 ( -3.468 -2.065 4.963) 6.397 3.254 ( -1.363 -6.633 1.701) 6.982 3.538 ( 0.929 8.280 10.334) 13.275 3.919 ( 2.248 -0.508 -4.729) 5.261 5.059 ( 0.025 0.440 -5.824) 5.840 5.083 ( 0.260 0.127 -7.005) 7.011 5.370 ( -1.383 4.438 -1.211) 4.804 5.418 ( 0.527 2.858 -1.142) 3.122 6.670 ( -2.217 6.212 10.839) 12.688 7.021 ( -3.810 -2.264 -5.866) 7.352 ======================= Grid point 335 (113/140) ======================= q-point: ( 0.25 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -2.825 -3.189 2.500) 4.940 1.174 ( -3.710 -5.305 -1.978) 6.769 1.242 ( -0.924 1.812 1.286) 2.406 1.455 ( -1.878 -4.942 -1.607) 5.526 1.646 ( 4.123 3.422 -0.950) 5.442 1.817 ( 1.740 -3.534 2.780) 4.821 2.199 ( 6.322 5.771 0.205) 8.563 2.882 ( 5.290 -3.616 -5.116) 8.199 3.057 ( -3.560 -0.867 7.786) 8.605 3.207 ( -3.535 -6.008 3.779) 7.930 3.579 ( 3.534 5.837 6.740) 9.591 3.949 ( 0.103 -0.779 -5.966) 6.017 5.062 ( 0.281 0.180 -5.539) 5.549 5.086 ( 0.037 -0.144 -6.945) 6.947 5.354 ( 0.022 2.559 -1.615) 3.026 5.426 ( 0.329 1.463 -1.014) 1.810 6.623 ( -2.174 3.994 9.314) 10.365 6.917 ( -6.685 -2.479 -3.248) 7.835 ======================= Grid point 336 (114/140) ======================= q-point: ( 0.38 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -1.557 -2.460 -0.608) 2.975 1.110 ( -3.453 -4.028 -3.765) 6.505 1.258 ( 2.584 -2.688 0.726) 3.799 1.403 ( -3.519 -6.245 -0.937) 7.229 1.719 ( 3.465 2.593 3.094) 5.320 1.813 ( -1.202 -0.595 5.572) 5.731 2.413 ( 13.811 11.977 -1.412) 18.335 2.870 ( -6.500 7.611 -3.393) 10.569 3.031 ( 1.009 -4.061 7.033) 8.183 3.130 ( -4.013 -4.882 4.939) 8.021 3.675 ( 6.182 2.838 2.771) 7.345 3.909 ( -4.222 0.344 -4.704) 6.330 5.069 ( 0.465 -0.131 -5.559) 5.580 5.085 ( -0.220 -0.460 -6.340) 6.360 5.374 ( 1.867 -0.335 -2.210) 2.912 5.428 ( -0.273 0.085 -1.455) 1.483 6.605 ( 0.669 1.356 6.947) 7.110 6.778 ( -7.280 -2.315 0.117) 7.640 ======================= Grid point 337 (115/140) ======================= q-point: (-0.50 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -1.969 -2.487 -3.000) 4.366 1.052 ( 1.969 -2.487 -3.000) 4.366 1.327 ( -4.147 -5.937 -0.171) 7.244 1.327 ( 4.147 -5.937 -0.171) 7.244 1.777 ( -2.506 1.958 5.599) 6.439 1.777 ( 2.506 1.958 5.599) 6.439 2.678 ( -12.706 11.885 -1.610) 17.473 2.678 ( 12.706 11.885 -1.610) 17.473 3.066 ( -2.505 -3.978 5.096) 6.933 3.066 ( 2.505 -3.978 5.096) 6.933 3.801 ( -6.533 1.278 -1.169) 6.759 3.801 ( 6.533 1.278 -1.169) 6.759 5.078 ( -0.431 -0.416 -5.844) 5.875 5.078 ( 0.431 -0.416 -5.844) 5.875 5.411 ( -1.576 -1.070 -2.119) 2.849 5.411 ( 1.576 -1.070 -2.119) 2.849 6.658 ( -4.797 -1.014 3.724) 6.157 6.658 ( 4.797 -1.014 3.724) 6.157 ======================= Grid point 342 (116/140) ======================= q-point: ( 0.00 0.43 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.000 1.753 2.802) 3.305 1.256 ( 0.000 -4.755 2.070) 5.186 1.312 ( 0.000 4.456 1.140) 4.599 1.426 ( 0.000 -5.362 -5.171) 7.449 1.606 ( 0.000 2.733 -4.933) 5.640 1.618 ( 0.000 1.416 -2.935) 3.259 2.224 ( 0.000 -2.817 0.520) 2.864 2.299 ( 0.000 -8.350 -3.770) 9.162 3.120 ( 0.000 -0.908 1.536) 1.784 3.145 ( 0.000 -3.527 0.555) 3.571 3.726 ( 0.000 8.227 9.348) 12.453 3.855 ( 0.000 -3.986 3.536) 5.329 5.072 ( 0.000 0.555 -6.933) 6.955 5.080 ( 0.000 -0.195 -7.147) 7.150 5.452 ( 0.000 1.883 -0.857) 2.068 5.464 ( 0.000 0.944 -1.545) 1.810 6.851 ( 0.000 7.413 5.909) 9.480 6.984 ( 0.000 -5.029 -0.748) 5.084 ======================= Grid point 343 (117/140) ======================= q-point: ( 0.12 0.43 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -4.494 1.128 0.965) 4.733 1.191 ( -5.456 -3.964 -0.026) 6.744 1.314 ( -0.461 3.513 0.587) 3.591 1.400 ( -2.033 -4.229 -4.358) 6.404 1.634 ( 2.736 1.937 -0.770) 3.439 1.674 ( 4.081 -2.205 0.668) 4.687 2.236 ( 5.415 7.558 -0.897) 9.341 2.468 ( 12.451 -12.732 -3.888) 18.227 3.100 ( -1.902 -0.305 1.906) 2.710 3.133 ( -1.269 -3.817 1.584) 4.323 3.724 ( -0.085 8.310 7.704) 11.332 3.863 ( 0.729 -4.800 2.179) 5.322 5.070 ( -0.111 0.589 -6.615) 6.642 5.081 ( 0.032 -0.359 -7.168) 7.177 5.442 ( -1.092 2.179 -1.164) 2.701 5.457 ( -0.578 0.717 -1.258) 1.559 6.813 ( -3.706 7.018 5.893) 9.885 6.944 ( -4.050 -5.142 -0.161) 6.547 ======================= Grid point 344 (118/140) ======================= q-point: ( 0.25 0.43 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -3.589 -0.531 -0.803) 3.716 1.085 ( -4.878 -3.656 -2.580) 6.620 1.288 ( -2.122 2.490 -0.587) 3.323 1.353 ( -2.839 -4.106 -2.616) 5.636 1.699 ( 3.830 2.197 3.830) 5.846 1.750 ( 3.654 -2.739 6.859) 8.240 2.425 ( 12.800 13.837 -2.396) 19.001 2.709 ( 11.678 -12.044 -3.146) 17.069 3.055 ( -2.595 0.529 3.135) 4.104 3.095 ( -2.639 -3.701 3.355) 5.650 3.730 ( 0.855 7.767 3.787) 8.683 3.876 ( 0.342 -5.756 -1.237) 5.897 5.069 ( -0.016 0.475 -6.093) 6.111 5.080 ( -0.166 -0.487 -6.795) 6.815 5.413 ( -1.760 2.504 -1.456) 3.389 5.442 ( -1.043 -0.189 -1.243) 1.634 6.726 ( -4.803 5.552 5.839) 9.380 6.839 ( -6.414 -4.887 1.267) 8.163 ======================= Grid point 345 (119/140) ======================= q-point: ( 0.38 0.43 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -1.243 -1.328 -2.243) 2.888 1.020 ( -1.948 -3.343 -3.927) 5.513 1.247 ( -1.581 0.973 -0.515) 1.926 1.293 ( -3.178 -3.699 -1.345) 5.059 1.771 ( 3.342 2.303 7.232) 8.293 1.805 ( 1.885 -0.840 8.548) 8.794 2.677 ( 12.495 12.326 -1.074) 17.585 2.889 ( 6.665 -6.872 -2.032) 9.786 2.997 ( -3.817 1.521 5.476) 6.847 3.039 ( -2.930 -2.997 4.110) 5.871 3.763 ( 2.635 5.269 -0.855) 5.953 3.868 ( -1.356 -4.056 -4.294) 6.060 5.069 ( 0.063 0.147 -5.637) 5.640 5.075 ( -0.253 -0.395 -6.026) 6.045 5.386 ( -0.785 1.350 -1.779) 2.368 5.416 ( -1.565 -1.216 -1.649) 2.579 6.651 ( -2.511 2.902 5.493) 6.701 6.718 ( -5.607 -3.294 2.993) 7.158 ======================= Grid point 346 (120/140) ======================= q-point: (-0.50 0.43 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -0.772 -2.090 -3.694) 4.314 0.996 ( 0.772 -2.090 -3.694) 4.314 1.245 ( -1.464 -1.799 -0.507) 2.374 1.245 ( 1.464 -1.799 -0.507) 2.374 1.815 ( -0.985 1.114 8.526) 8.654 1.815 ( 0.985 1.114 8.526) 8.654 2.878 ( -7.974 7.014 0.145) 10.621 2.878 ( 7.974 7.014 0.145) 10.621 2.985 ( -2.991 -3.923 4.568) 6.724 2.985 ( 2.991 -3.923 4.568) 6.724 3.823 ( -3.135 0.645 -4.243) 5.315 3.823 ( 3.135 0.645 -4.243) 5.315 5.071 ( -0.142 -0.204 -5.519) 5.525 5.071 ( 0.142 -0.204 -5.519) 5.525 5.389 ( -1.031 -0.733 -1.957) 2.330 5.389 ( 1.031 -0.733 -1.957) 2.330 6.643 ( -1.844 -0.362 4.533) 4.907 6.643 ( 1.844 -0.362 4.533) 4.907 ======================= Grid point 378 (121/140) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.000 0.000 -3.488) 3.488 1.187 ( 0.000 0.000 3.488) 3.488 1.532 ( 0.000 0.000 -6.643) 6.643 1.532 ( 0.000 0.000 6.643) 6.643 1.629 ( 0.000 0.000 -2.886) 2.886 1.629 ( 0.000 0.000 2.886) 2.886 2.758 ( 0.000 0.000 -2.275) 2.275 2.758 ( 0.000 0.000 2.275) 2.275 3.389 ( 0.000 0.000 -6.289) 6.289 3.389 ( 0.000 0.000 6.289) 6.289 3.583 ( 0.000 0.000 -4.581) 4.581 3.583 ( 0.000 0.000 4.581) 4.581 5.010 ( 0.000 0.000 -0.759) 0.759 5.010 ( 0.000 0.000 0.759) 0.759 5.236 ( 0.000 0.000 -0.283) 0.283 5.236 ( 0.000 0.000 0.283) 0.283 6.821 ( 0.000 0.000 -14.450) 14.450 6.821 ( 0.000 0.000 14.450) 14.450 ======================= Grid point 380 (122/140) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 3.248 0.000 -3.734) 4.949 1.223 ( 3.248 0.000 3.734) 4.949 1.430 ( -6.914 0.000 -5.143) 8.618 1.430 ( -6.914 0.000 5.143) 8.618 1.699 ( 4.021 0.000 -3.996) 5.669 1.699 ( 4.021 0.000 3.996) 5.669 2.680 ( -7.422 0.000 -0.293) 7.428 2.680 ( -7.422 0.000 0.293) 7.428 3.386 ( -1.663 0.000 -0.532) 1.746 3.386 ( -1.663 0.000 0.532) 1.746 3.598 ( 2.648 0.000 -9.656) 10.012 3.598 ( 2.648 0.000 9.656) 10.012 5.012 ( 0.241 0.000 -0.757) 0.794 5.012 ( 0.241 0.000 0.757) 0.794 5.267 ( 2.931 0.000 -0.100) 2.933 5.267 ( 2.931 0.000 0.100) 2.933 6.804 ( -1.598 0.000 -13.337) 13.433 6.804 ( -1.598 0.000 13.338) 13.433 ======================= Grid point 382 (123/140) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -5.026 0.000 -0.984) 5.122 1.231 ( -5.026 0.000 0.984) 5.122 1.377 ( 4.062 0.000 -0.838) 4.147 1.377 ( 4.062 0.000 0.839) 4.147 1.750 ( 1.022 0.000 -5.848) 5.937 1.750 ( 1.022 0.000 5.848) 5.937 2.507 ( -9.752 0.000 -0.197) 9.754 2.507 ( -9.752 0.000 0.197) 9.754 3.316 ( -4.640 0.000 -3.008) 5.530 3.316 ( -4.640 0.000 3.008) 5.530 3.687 ( 5.662 0.000 -9.374) 10.951 3.687 ( 5.662 0.000 9.374) 10.951 5.017 ( 0.166 0.000 -0.683) 0.703 5.017 ( 0.166 0.000 0.683) 0.703 5.333 ( 3.467 0.000 -0.203) 3.473 5.333 ( 3.467 0.000 0.203) 3.473 6.766 ( -2.165 0.000 -10.195) 10.422 6.766 ( -2.165 0.000 10.195) 10.422 ======================= Grid point 384 (124/140) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -4.672 0.000 -1.975) 5.072 1.123 ( -4.672 0.000 1.975) 5.072 1.498 ( 7.100 0.000 -5.439) 8.944 1.498 ( 7.100 0.000 5.439) 8.944 1.733 ( -2.829 0.000 -7.951) 8.439 1.733 ( -2.829 0.000 7.951) 8.439 2.339 ( -6.813 0.000 -0.405) 6.825 2.339 ( -6.813 0.000 0.405) 6.825 3.238 ( -3.024 0.000 -1.482) 3.367 3.238 ( -3.024 0.000 1.482) 3.367 3.784 ( 3.880 0.000 -4.859) 6.218 3.784 ( 3.880 0.000 4.859) 6.218 5.019 ( 0.064 0.000 -0.429) 0.434 5.019 ( 0.064 0.000 0.429) 0.434 5.387 ( 2.001 0.000 -0.281) 2.021 5.387 ( 2.001 0.000 0.281) 2.021 6.730 ( -1.448 0.000 -5.516) 5.703 6.730 ( -1.448 0.000 5.516) 5.703 ======================= Grid point 386 (125/140) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.606 ( -0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 -0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.208 ( -0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 5.019 ( 0.000 0.000 0.000) 0.000 5.019 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 6.715 ( 0.000 0.000 0.000) 0.000 6.715 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 396 (126/140) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 0.000 1.948 -3.967) 4.420 1.208 ( 0.000 1.948 3.967) 4.420 1.488 ( 0.000 -4.200 -5.109) 6.613 1.488 ( 0.000 -4.200 5.109) 6.613 1.621 ( 0.000 -0.711 -0.336) 0.787 1.621 ( 0.000 -0.711 0.336) 0.787 2.637 ( 0.000 -9.946 -0.345) 9.952 2.637 ( 0.000 -9.946 0.345) 9.952 3.367 ( 0.000 -4.377 -2.767) 5.178 3.367 ( 0.000 -4.377 2.767) 5.178 3.619 ( 0.000 5.122 -12.298) 13.322 3.619 ( 0.000 5.122 12.298) 13.322 5.009 ( 0.000 -0.085 -0.773) 0.778 5.009 ( 0.000 -0.085 0.773) 0.778 5.291 ( 0.000 4.498 -0.003) 4.498 5.291 ( 0.000 4.498 0.003) 4.498 6.844 ( 0.000 2.085 -13.251) 13.414 6.844 ( 0.000 2.085 13.251) 13.414 ======================= Grid point 398 (127/140) ======================= q-point: ( 0.12 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 1.473 -0.488 0.000) 1.552 1.266 ( 1.810 1.854 0.000) 2.591 1.376 ( -6.598 -3.333 0.000) 7.392 1.470 ( -4.576 2.030 0.000) 5.006 1.571 ( 2.324 -7.359 0.000) 7.717 1.763 ( 6.403 1.417 0.000) 6.558 2.417 ( -11.388 -12.832 0.000) 17.156 2.779 ( 3.541 -1.499 0.000) 3.846 3.305 ( -4.242 -6.045 0.000) 7.384 3.369 ( -0.997 -2.208 0.000) 2.423 3.601 ( 0.425 2.171 0.000) 2.212 3.697 ( 4.903 6.467 -0.000) 8.116 5.010 ( 0.142 -0.150 -0.000) 0.207 5.013 ( 0.339 -0.080 0.000) 0.348 5.275 ( 0.437 2.762 0.000) 2.796 5.335 ( 2.429 3.821 0.000) 4.528 6.792 ( -3.290 0.653 -0.000) 3.354 6.857 ( -0.550 2.921 0.000) 2.972 ======================= Grid point 400 (128/140) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -6.403 -1.933 0.000) 6.688 1.238 ( -4.966 -0.022 0.000) 4.966 1.267 ( 3.134 -5.206 0.000) 6.076 1.497 ( 5.755 6.076 0.000) 8.369 1.594 ( -0.100 -8.208 0.000) 8.209 1.849 ( 1.931 2.887 0.000) 3.473 2.244 ( -5.323 -8.743 0.000) 10.236 2.761 ( -5.109 8.336 0.000) 9.777 3.226 ( -3.566 -5.014 0.000) 6.153 3.328 ( -3.583 -1.834 0.000) 4.025 3.640 ( 3.794 -0.047 0.000) 3.795 3.785 ( 3.842 4.505 0.000) 5.921 5.013 ( 0.200 -0.145 0.000) 0.247 5.019 ( 0.263 0.004 0.000) 0.263 5.309 ( 2.863 0.007 0.000) 2.863 5.377 ( 1.881 2.113 0.000) 2.828 6.729 ( -2.907 -0.655 -0.000) 2.980 6.824 ( -2.664 2.535 0.000) 3.677 ======================= Grid point 402 (129/140) ======================= q-point: ( 0.38 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -4.076 -1.886 0.000) 4.491 1.123 ( -5.031 -0.873 0.000) 5.106 1.376 ( 6.238 -6.212 0.000) 8.804 1.565 ( -2.768 -8.856 0.000) 9.279 1.623 ( 6.485 6.270 0.000) 9.021 1.827 ( -3.588 2.790 0.000) 4.545 2.243 ( 4.872 2.109 0.000) 5.309 2.605 ( -10.340 13.027 0.000) 16.632 3.179 ( -1.150 -3.472 0.000) 3.658 3.246 ( -4.225 -1.279 0.000) 4.415 3.731 ( 5.000 -1.821 0.000) 5.321 3.831 ( 0.716 1.444 0.000) 1.612 5.017 ( 0.195 -0.048 0.000) 0.201 5.022 ( 0.013 0.098 0.000) 0.099 5.368 ( 2.814 -0.969 0.000) 2.976 5.404 ( 0.836 0.741 0.000) 1.117 6.693 ( -0.652 -1.261 -0.000) 1.419 6.763 ( -3.388 1.006 0.000) 3.534 ======================= Grid point 404 (130/140) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -0.854 -1.184 0.000) 1.460 1.064 ( 0.854 -1.184 0.000) 1.460 1.488 ( -5.087 -8.208 0.000) 9.656 1.488 ( 5.087 -8.208 0.000) 9.656 1.738 ( -5.378 4.777 0.000) 7.193 1.738 ( 5.378 4.777 0.000) 7.193 2.398 ( -10.314 10.609 0.000) 14.797 2.398 ( 10.314 10.609 0.000) 14.797 3.185 ( -1.814 -2.116 0.000) 2.787 3.185 ( 1.814 -2.116 0.000) 2.787 3.810 ( -2.830 -1.086 0.000) 3.031 3.810 ( 2.830 -1.086 0.000) 3.031 5.020 ( -0.135 0.062 0.000) 0.149 5.020 ( 0.135 0.062 0.000) 0.149 5.405 ( -0.891 -0.290 0.000) 0.937 5.405 ( 0.891 -0.290 0.000) 0.937 6.707 ( -2.084 -0.648 0.000) 2.182 6.707 ( 2.084 -0.648 0.000) 2.182 ======================= Grid point 414 (131/140) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 0.000 3.301 -5.446) 6.369 1.265 ( 0.000 3.301 5.446) 6.369 1.369 ( 0.000 -6.501 -3.988) 7.626 1.369 ( 0.000 -6.501 3.988) 7.626 1.602 ( 0.000 -1.116 -0.041) 1.117 1.602 ( 0.000 -1.116 0.041) 1.117 2.411 ( 0.000 -10.521 -0.998) 10.568 2.411 ( 0.000 -10.521 0.998) 10.568 3.238 ( 0.000 -6.319 -2.648) 6.851 3.238 ( 0.000 -6.319 2.648) 6.851 3.757 ( 0.000 6.571 -9.925) 11.903 3.757 ( 0.000 6.571 9.925) 11.903 5.006 ( 0.000 -0.123 -0.686) 0.697 5.006 ( 0.000 -0.123 0.686) 0.697 5.388 ( 0.000 4.090 -0.322) 4.103 5.388 ( 0.000 4.090 0.322) 4.103 6.898 ( 0.000 2.745 -9.469) 9.859 6.898 ( 0.000 2.745 9.469) 9.859 ======================= Grid point 416 (132/140) ======================= q-point: ( 0.12 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -3.215 -1.352 0.000) 3.488 1.276 ( -5.015 -1.954 0.000) 5.382 1.307 ( -3.537 -1.927 0.000) 4.027 1.416 ( 2.718 -5.834 0.000) 6.436 1.528 ( 1.416 3.341 0.000) 3.629 1.762 ( 7.935 -1.463 0.000) 8.069 2.216 ( -6.713 -5.205 0.000) 8.495 2.651 ( 11.576 -9.611 0.000) 15.046 3.183 ( -3.004 -4.900 0.000) 5.748 3.267 ( 0.336 -6.641 0.000) 6.649 3.701 ( -2.085 6.415 0.000) 6.745 3.820 ( 2.747 4.578 0.000) 5.339 5.007 ( 0.122 -0.119 -0.000) 0.170 5.010 ( 0.270 -0.171 0.000) 0.319 5.359 ( -1.504 4.436 0.000) 4.684 5.407 ( 0.704 2.814 0.000) 2.901 6.829 ( -4.478 2.631 0.000) 5.194 6.911 ( -1.113 1.886 0.000) 2.189 ======================= Grid point 418 (133/140) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -2.915 -6.449 0.000) 7.077 1.145 ( -6.921 -3.902 0.000) 7.945 1.254 ( -1.333 0.974 0.000) 1.651 1.431 ( -0.970 -6.740 0.000) 6.809 1.625 ( 6.782 5.964 0.000) 9.031 1.869 ( 2.623 -0.638 0.000) 2.699 2.199 ( 5.535 4.402 0.000) 7.072 2.817 ( 4.832 -2.906 0.000) 5.638 3.132 ( -2.111 -3.572 0.000) 4.149 3.247 ( -2.280 -5.563 0.000) 6.012 3.686 ( 0.542 4.113 0.000) 4.148 3.853 ( 0.585 1.699 0.000) 1.797 5.011 ( 0.253 -0.105 0.000) 0.274 5.016 ( 0.320 -0.273 0.000) 0.420 5.340 ( -0.229 2.704 0.000) 2.714 5.416 ( 0.256 1.460 0.000) 1.482 6.741 ( -4.168 1.710 0.000) 4.505 6.858 ( -4.121 0.475 0.000) 4.148 ======================= Grid point 420 (134/140) ======================= q-point: ( 0.38 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -3.351 -3.245 0.000) 4.665 1.069 ( -3.467 -4.510 0.000) 5.688 1.265 ( 2.211 -3.289 0.000) 3.964 1.391 ( -2.992 -7.207 0.000) 7.803 1.750 ( 5.849 5.704 0.000) 8.170 1.881 ( -0.860 2.255 0.000) 2.413 2.391 ( 12.909 10.791 0.000) 16.826 2.817 ( -4.886 6.189 0.000) 7.885 3.108 ( -0.170 -2.930 0.000) 2.935 3.187 ( -3.615 -4.120 0.000) 5.481 3.722 ( 3.004 0.986 0.000) 3.162 3.840 ( -1.874 -0.536 0.000) 1.950 5.016 ( 0.267 -0.093 0.000) 0.283 5.020 ( 0.114 -0.246 0.000) 0.271 5.355 ( 1.669 -0.046 0.000) 1.670 5.414 ( -0.555 0.057 0.000) 0.558 6.684 ( -1.437 0.460 0.000) 1.509 6.767 ( -4.800 -0.601 0.000) 4.838 ======================= Grid point 422 (135/140) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -1.046 -2.950 0.000) 3.130 1.021 ( 1.046 -2.950 0.000) 3.130 1.325 ( -3.595 -6.441 0.000) 7.377 1.325 ( 3.595 -6.441 0.000) 7.377 1.840 ( -3.398 4.500 0.000) 5.639 1.840 ( 3.398 4.500 0.000) 5.639 2.644 ( -12.232 11.671 0.000) 16.907 2.644 ( 12.232 11.671 0.000) 16.907 3.128 ( -2.171 -3.142 0.000) 3.819 3.128 ( 2.171 -3.142 0.000) 3.819 3.787 ( -3.414 -0.912 0.000) 3.534 3.787 ( 3.414 -0.912 0.000) 3.534 5.020 ( -0.141 -0.137 0.000) 0.196 5.020 ( 0.141 -0.137 0.000) 0.196 5.391 ( -1.770 -0.961 0.000) 2.014 5.391 ( 1.770 -0.961 0.000) 2.014 6.694 ( -2.411 -0.557 0.000) 2.475 6.694 ( 2.411 -0.557 0.000) 2.475 ======================= Grid point 432 (136/140) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.000 -3.405 -3.173) 4.654 1.245 ( 0.000 -3.405 3.173) 4.654 1.341 ( 0.000 2.359 -2.307) 3.300 1.341 ( 0.000 2.359 2.307) 3.300 1.576 ( 0.000 -1.058 -0.590) 1.212 1.576 ( 0.000 -1.058 0.590) 1.212 2.242 ( 0.000 -4.641 -1.292) 4.818 2.242 ( 0.000 -4.641 1.292) 4.818 3.143 ( 0.000 -2.403 -0.638) 2.486 3.143 ( 0.000 -2.403 0.638) 2.486 3.858 ( 0.000 2.618 -3.528) 4.394 3.858 ( 0.000 2.618 3.528) 4.394 5.004 ( 0.000 -0.062 -0.295) 0.302 5.004 ( 0.000 -0.062 0.295) 0.302 5.446 ( 0.000 1.434 -0.243) 1.454 5.446 ( 0.000 1.434 0.243) 1.454 6.943 ( 0.000 1.263 -3.444) 3.668 6.943 ( 0.000 1.263 3.444) 3.668 ======================= Grid point 434 (137/140) ======================= q-point: ( 0.12 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -6.480 -1.074 0.000) 6.568 1.184 ( -6.524 -4.693 0.000) 8.037 1.319 ( -1.493 1.818 0.000) 2.352 1.353 ( -0.428 -1.506 -0.000) 1.565 1.612 ( 5.964 4.475 0.000) 7.456 1.703 ( 7.613 -3.951 0.000) 8.577 2.224 ( 4.080 5.763 0.000) 7.061 2.419 ( 11.848 -11.565 0.000) 16.557 3.120 ( -1.455 -0.912 0.000) 1.718 3.149 ( -0.205 -3.779 0.000) 3.784 3.822 ( -2.166 4.443 0.000) 4.942 3.870 ( -0.185 0.046 0.000) 0.190 5.005 ( 0.142 -0.012 0.000) 0.143 5.007 ( 0.187 -0.123 0.000) 0.224 5.431 ( -1.264 2.143 0.000) 2.488 5.445 ( -0.427 0.729 0.000) 0.845 6.888 ( -4.360 2.663 0.000) 5.109 6.925 ( -2.870 -0.618 0.000) 2.936 ======================= Grid point 436 (138/140) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -4.326 -2.102 0.000) 4.810 1.057 ( -5.836 -3.597 0.000) 6.855 1.281 ( -2.295 1.619 0.000) 2.808 1.328 ( -2.060 -3.226 0.000) 3.828 1.741 ( 6.680 5.063 0.000) 8.382 1.829 ( 5.175 -3.191 0.000) 6.080 2.390 ( 12.223 12.586 0.000) 17.544 2.659 ( 11.978 -11.545 0.000) 16.636 3.091 ( -1.396 -0.074 0.000) 1.398 3.134 ( -1.386 -4.200 0.000) 4.423 3.783 ( -1.716 4.464 0.000) 4.782 3.851 ( -1.643 -1.846 0.000) 2.471 5.009 ( 0.236 -0.015 0.000) 0.236 5.011 ( 0.224 -0.174 0.000) 0.284 5.400 ( -1.842 2.513 0.000) 3.116 5.430 ( -1.144 -0.289 0.000) 1.180 6.791 ( -5.210 2.761 0.000) 5.896 6.842 ( -5.273 -1.836 0.000) 5.583 ======================= Grid point 438 (139/140) ======================= q-point: ( 0.38 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -2.449 -2.310 0.000) 3.367 0.978 ( -1.837 -2.821 0.000) 3.366 1.242 ( -1.394 0.519 0.000) 1.488 1.281 ( -2.656 -3.361 0.000) 4.284 1.852 ( 4.535 3.789 0.000) 5.910 1.900 ( 2.139 -0.692 0.000) 2.248 2.644 ( 12.881 12.157 0.000) 17.711 2.836 ( 5.430 -4.734 0.000) 7.204 3.070 ( -0.703 -0.475 0.000) 0.848 3.098 ( -2.152 -3.336 0.000) 3.970 3.763 ( -0.189 2.559 0.000) 2.566 3.813 ( -2.167 -1.985 0.000) 2.939 5.013 ( 0.187 -0.091 0.000) 0.208 5.014 ( 0.141 -0.213 0.000) 0.256 5.370 ( -0.914 1.421 0.000) 1.689 5.402 ( -1.730 -1.237 0.000) 2.126 6.707 ( -3.051 1.588 0.000) 3.439 6.743 ( -4.546 -1.607 0.000) 4.821 ======================= Grid point 440 (140/140) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -0.283 -2.213 0.000) 2.231 0.958 ( 0.283 -2.213 0.000) 2.231 1.239 ( -1.233 -1.829 0.000) 2.206 1.239 ( 1.233 -1.829 0.000) 2.206 1.909 ( -1.289 1.772 0.000) 2.191 1.909 ( 1.289 1.772 0.000) 2.191 2.835 ( -5.748 5.548 0.000) 7.989 2.835 ( 5.748 5.548 0.000) 7.989 3.068 ( -0.638 -2.121 0.000) 2.214 3.068 ( 0.638 -2.121 0.000) 2.214 3.776 ( -1.454 -0.187 0.000) 1.466 3.776 ( 1.454 -0.187 0.000) 1.466 5.016 ( -0.024 -0.190 0.000) 0.191 5.016 ( 0.024 -0.190 0.000) 0.191 5.372 ( -1.040 -0.638 0.000) 1.220 5.372 ( 1.040 -0.638 0.000) 1.220 6.686 ( -0.999 -0.154 0.000) 1.011 6.686 ( 0.999 -0.154 0.000) 1.011 =================== 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 3/12096 10.0 57.143 68.805 71.524 0.000 0.000 -0.000 3/12096 20.0 17.506 20.998 24.326 0.000 0.000 -0.000 3/12096 30.0 11.236 13.083 15.704 0.000 0.000 -0.000 3/12096 40.0 8.427 9.710 11.611 0.000 0.000 -0.000 3/12096 50.0 6.785 7.779 9.208 0.000 0.000 -0.000 3/12096 60.0 5.688 6.504 7.635 0.000 0.000 -0.000 3/12096 70.0 4.899 5.593 6.530 0.000 0.000 -0.000 3/12096 80.0 4.305 4.908 5.713 0.000 0.000 -0.000 3/12096 90.0 3.840 4.375 5.083 0.000 0.000 -0.000 3/12096 100.0 3.467 3.947 4.582 0.000 0.000 -0.000 3/12096 110.0 3.161 3.596 4.173 0.000 0.000 -0.000 3/12096 120.0 2.905 3.304 3.833 0.000 0.000 -0.000 3/12096 130.0 2.687 3.055 3.545 0.000 0.000 -0.000 3/12096 140.0 2.500 2.842 3.297 0.000 0.000 -0.000 3/12096 150.0 2.338 2.656 3.083 0.000 0.000 -0.000 3/12096 160.0 2.195 2.494 2.895 0.000 0.000 -0.000 3/12096 170.0 2.069 2.350 2.729 0.000 0.000 -0.000 3/12096 180.0 1.956 2.222 2.581 0.000 0.000 -0.000 3/12096 190.0 1.855 2.107 2.448 0.000 0.000 -0.000 3/12096 200.0 1.764 2.004 2.328 0.000 0.000 -0.000 3/12096 210.0 1.682 1.910 2.220 0.000 0.000 -0.000 3/12096 220.0 1.607 1.824 2.121 0.000 0.000 -0.000 3/12096 230.0 1.538 1.746 2.031 0.000 0.000 -0.000 3/12096 240.0 1.475 1.674 1.948 0.000 0.000 -0.000 3/12096 250.0 1.417 1.608 1.871 0.000 0.000 -0.000 3/12096 260.0 1.363 1.547 1.800 0.000 0.000 -0.000 3/12096 270.0 1.314 1.491 1.735 0.000 0.000 -0.000 3/12096 280.0 1.267 1.438 1.674 0.000 0.000 -0.000 3/12096 290.0 1.224 1.389 1.617 0.000 0.000 -0.000 3/12096 300.0 1.184 1.343 1.564 0.000 0.000 -0.000 3/12096 310.0 1.146 1.301 1.515 0.000 0.000 -0.000 3/12096 320.0 1.111 1.260 1.468 0.000 0.000 -0.000 3/12096 330.0 1.077 1.223 1.424 0.000 0.000 -0.000 3/12096 340.0 1.046 1.187 1.383 0.000 0.000 -0.000 3/12096 350.0 1.017 1.153 1.344 0.000 0.000 -0.000 3/12096 360.0 0.989 1.122 1.307 0.000 0.000 -0.000 3/12096 370.0 0.962 1.092 1.272 0.000 0.000 -0.000 3/12096 380.0 0.937 1.063 1.239 0.000 0.000 -0.000 3/12096 390.0 0.913 1.036 1.208 0.000 0.000 -0.000 3/12096 400.0 0.891 1.010 1.178 0.000 0.000 -0.000 3/12096 410.0 0.869 0.986 1.149 0.000 0.000 -0.000 3/12096 420.0 0.849 0.963 1.122 0.000 0.000 -0.000 3/12096 430.0 0.829 0.940 1.097 0.000 0.000 -0.000 3/12096 440.0 0.810 0.919 1.072 0.000 0.000 -0.000 3/12096 450.0 0.792 0.899 1.048 0.000 0.000 -0.000 3/12096 460.0 0.775 0.880 1.026 0.000 0.000 -0.000 3/12096 470.0 0.759 0.861 1.004 0.000 0.000 -0.000 3/12096 480.0 0.743 0.843 0.983 0.000 0.000 -0.000 3/12096 490.0 0.728 0.826 0.964 0.000 0.000 -0.000 3/12096 500.0 0.714 0.810 0.944 0.000 0.000 -0.000 3/12096 510.0 0.700 0.794 0.926 0.000 0.000 -0.000 3/12096 520.0 0.686 0.779 0.908 0.000 0.000 -0.000 3/12096 530.0 0.674 0.764 0.891 0.000 0.000 -0.000 3/12096 540.0 0.661 0.750 0.875 0.000 0.000 -0.000 3/12096 550.0 0.649 0.736 0.859 0.000 0.000 -0.000 3/12096 560.0 0.638 0.723 0.844 0.000 0.000 -0.000 3/12096 570.0 0.627 0.711 0.829 0.000 0.000 -0.000 3/12096 580.0 0.616 0.699 0.815 0.000 0.000 -0.000 3/12096 590.0 0.605 0.687 0.802 0.000 0.000 -0.000 3/12096 600.0 0.595 0.675 0.788 0.000 0.000 -0.000 3/12096 610.0 0.586 0.664 0.775 0.000 0.000 -0.000 3/12096 620.0 0.576 0.654 0.763 0.000 0.000 -0.000 3/12096 630.0 0.567 0.643 0.751 0.000 0.000 -0.000 3/12096 640.0 0.558 0.633 0.739 0.000 0.000 -0.000 3/12096 650.0 0.550 0.624 0.728 0.000 0.000 -0.000 3/12096 660.0 0.542 0.614 0.717 0.000 0.000 -0.000 3/12096 670.0 0.534 0.605 0.706 0.000 0.000 -0.000 3/12096 680.0 0.526 0.596 0.696 0.000 0.000 -0.000 3/12096 690.0 0.518 0.588 0.686 0.000 0.000 -0.000 3/12096 700.0 0.511 0.579 0.676 0.000 0.000 -0.000 3/12096 710.0 0.504 0.571 0.667 0.000 0.000 -0.000 3/12096 720.0 0.497 0.563 0.658 0.000 0.000 -0.000 3/12096 730.0 0.490 0.556 0.649 0.000 0.000 -0.000 3/12096 740.0 0.483 0.548 0.640 0.000 0.000 -0.000 3/12096 750.0 0.477 0.541 0.632 0.000 0.000 -0.000 3/12096 760.0 0.471 0.534 0.623 0.000 0.000 -0.000 3/12096 770.0 0.465 0.527 0.615 0.000 0.000 -0.000 3/12096 780.0 0.459 0.520 0.607 0.000 0.000 -0.000 3/12096 790.0 0.453 0.514 0.600 0.000 0.000 -0.000 3/12096 800.0 0.447 0.507 0.592 0.000 0.000 -0.000 3/12096 810.0 0.442 0.501 0.585 0.000 0.000 -0.000 3/12096 820.0 0.436 0.495 0.578 0.000 0.000 -0.000 3/12096 830.0 0.431 0.489 0.571 0.000 0.000 -0.000 3/12096 840.0 0.426 0.483 0.564 0.000 0.000 -0.000 3/12096 850.0 0.421 0.477 0.558 0.000 0.000 -0.000 3/12096 860.0 0.416 0.472 0.551 0.000 0.000 -0.000 3/12096 870.0 0.411 0.467 0.545 0.000 0.000 -0.000 3/12096 880.0 0.407 0.461 0.539 0.000 0.000 -0.000 3/12096 890.0 0.402 0.456 0.533 0.000 0.000 -0.000 3/12096 900.0 0.398 0.451 0.527 0.000 0.000 -0.000 3/12096 910.0 0.393 0.446 0.521 0.000 0.000 -0.000 3/12096 920.0 0.389 0.441 0.515 0.000 0.000 -0.000 3/12096 930.0 0.385 0.437 0.510 0.000 0.000 -0.000 3/12096 940.0 0.381 0.432 0.505 0.000 0.000 -0.000 3/12096 950.0 0.377 0.427 0.499 0.000 0.000 -0.000 3/12096 960.0 0.373 0.423 0.494 0.000 0.000 -0.000 3/12096 970.0 0.369 0.419 0.489 0.000 0.000 -0.000 3/12096 980.0 0.365 0.414 0.484 0.000 0.000 -0.000 3/12096 990.0 0.362 0.410 0.479 0.000 0.000 -0.000 3/12096 1000.0 0.358 0.406 0.474 0.000 0.000 -0.000 3/12096 Thermal conductivity related properties were written into "kappa-m8712.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|