----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:21:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 6.191666849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.418391700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.122290700000000 Atomic positions (fractional): *1 Cl 0.77146182353370 0.16586019640023 0.50000000000000 35.453 2 Cl 0.22853817646630 0.83413980359977 0.50000000000000 35.453 3 Cl 0.72853817646630 0.66586019640023 0.00000000000000 35.453 4 Cl 0.27146182353370 0.33413980359977 0.00000000000000 35.453 *5 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.191666849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.418391700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.122290700000000 Atomic positions (fractional): *1 Cl 0.77146182353370 0.16586019640023 0.50000000000000 35.453 > 1 2 Cl 0.22853817646630 0.83413980359977 0.50000000000000 35.453 > 2 3 Cl 0.72853817646630 0.66586019640023 0.00000000000000 35.453 > 3 4 Cl 0.27146182353370 0.33413980359977 0.00000000000000 35.453 > 4 *5 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 5 6 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.575000549999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836783400000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.489162799999999 Atomic positions (fractional): *1 Cl 0.25715394117790 0.08293009820012 0.12500000000000 35.453 > 1 2 Cl 0.59048727451123 0.08293009820012 0.12500000000000 35.453 > 1 3 Cl 0.92382060784457 0.08293009820012 0.12500000000000 35.453 > 1 4 Cl 0.25715394117790 0.58293009820012 0.12500000000000 35.453 > 1 5 Cl 0.59048727451123 0.58293009820012 0.12500000000000 35.453 > 1 6 Cl 0.92382060784457 0.58293009820012 0.12500000000000 35.453 > 1 7 Cl 0.25715394117790 0.08293009820012 0.37500000000000 35.453 > 1 8 Cl 0.59048727451123 0.08293009820012 0.37500000000000 35.453 > 1 9 Cl 0.92382060784457 0.08293009820012 0.37500000000000 35.453 > 1 10 Cl 0.25715394117790 0.58293009820012 0.37500000000000 35.453 > 1 11 Cl 0.59048727451123 0.58293009820012 0.37500000000000 35.453 > 1 12 Cl 0.92382060784457 0.58293009820012 0.37500000000000 35.453 > 1 13 Cl 0.25715394117790 0.08293009820012 0.62500000000000 35.453 > 1 14 Cl 0.59048727451123 0.08293009820012 0.62500000000000 35.453 > 1 15 Cl 0.92382060784457 0.08293009820012 0.62500000000000 35.453 > 1 16 Cl 0.25715394117790 0.58293009820012 0.62500000000000 35.453 > 1 17 Cl 0.59048727451123 0.58293009820012 0.62500000000000 35.453 > 1 18 Cl 0.92382060784457 0.58293009820012 0.62500000000000 35.453 > 1 19 Cl 0.25715394117790 0.08293009820012 0.87500000000000 35.453 > 1 20 Cl 0.59048727451123 0.08293009820012 0.87500000000000 35.453 > 1 21 Cl 0.92382060784457 0.08293009820012 0.87500000000000 35.453 > 1 22 Cl 0.25715394117790 0.58293009820012 0.87500000000000 35.453 > 1 23 Cl 0.59048727451123 0.58293009820012 0.87500000000000 35.453 > 1 24 Cl 0.92382060784457 0.58293009820012 0.87500000000000 35.453 > 1 25 Cl 0.07617939215543 0.41706990179988 0.12500000000000 35.453 > 2 26 Cl 0.40951272548877 0.41706990179988 0.12500000000000 35.453 > 2 27 Cl 0.74284605882210 0.41706990179988 0.12500000000000 35.453 > 2 28 Cl 0.07617939215543 0.91706990179988 0.12500000000000 35.453 > 2 29 Cl 0.40951272548877 0.91706990179988 0.12500000000000 35.453 > 2 30 Cl 0.74284605882210 0.91706990179988 0.12500000000000 35.453 > 2 31 Cl 0.07617939215543 0.41706990179988 0.37500000000000 35.453 > 2 32 Cl 0.40951272548877 0.41706990179988 0.37500000000000 35.453 > 2 33 Cl 0.74284605882210 0.41706990179988 0.37500000000000 35.453 > 2 34 Cl 0.07617939215543 0.91706990179988 0.37500000000000 35.453 > 2 35 Cl 0.40951272548877 0.91706990179988 0.37500000000000 35.453 > 2 36 Cl 0.74284605882210 0.91706990179988 0.37500000000000 35.453 > 2 37 Cl 0.07617939215543 0.41706990179988 0.62500000000000 35.453 > 2 38 Cl 0.40951272548877 0.41706990179988 0.62500000000000 35.453 > 2 39 Cl 0.74284605882210 0.41706990179988 0.62500000000000 35.453 > 2 40 Cl 0.07617939215543 0.91706990179988 0.62500000000000 35.453 > 2 41 Cl 0.40951272548877 0.91706990179988 0.62500000000000 35.453 > 2 42 Cl 0.74284605882210 0.91706990179988 0.62500000000000 35.453 > 2 43 Cl 0.07617939215543 0.41706990179988 0.87500000000000 35.453 > 2 44 Cl 0.40951272548877 0.41706990179988 0.87500000000000 35.453 > 2 45 Cl 0.74284605882210 0.41706990179988 0.87500000000000 35.453 > 2 46 Cl 0.07617939215543 0.91706990179988 0.87500000000000 35.453 > 2 47 Cl 0.40951272548877 0.91706990179988 0.87500000000000 35.453 > 2 48 Cl 0.74284605882210 0.91706990179988 0.87500000000000 35.453 > 2 49 Cl 0.24284605882210 0.33293009820012 0.00000000000000 35.453 > 3 50 Cl 0.57617939215543 0.33293009820012 0.00000000000000 35.453 > 3 51 Cl 0.90951272548877 0.33293009820012 0.00000000000000 35.453 > 3 52 Cl 0.24284605882210 0.83293009820012 0.00000000000000 35.453 > 3 53 Cl 0.57617939215543 0.83293009820012 0.00000000000000 35.453 > 3 54 Cl 0.90951272548877 0.83293009820012 0.00000000000000 35.453 > 3 55 Cl 0.24284605882210 0.33293009820012 0.25000000000000 35.453 > 3 56 Cl 0.57617939215543 0.33293009820012 0.25000000000000 35.453 > 3 57 Cl 0.90951272548877 0.33293009820012 0.25000000000000 35.453 > 3 58 Cl 0.24284605882210 0.83293009820012 0.25000000000000 35.453 > 3 59 Cl 0.57617939215543 0.83293009820012 0.25000000000000 35.453 > 3 60 Cl 0.90951272548877 0.83293009820012 0.25000000000000 35.453 > 3 61 Cl 0.24284605882210 0.33293009820012 0.50000000000000 35.453 > 3 62 Cl 0.57617939215543 0.33293009820012 0.50000000000000 35.453 > 3 63 Cl 0.90951272548877 0.33293009820012 0.50000000000000 35.453 > 3 64 Cl 0.24284605882210 0.83293009820012 0.50000000000000 35.453 > 3 65 Cl 0.57617939215543 0.83293009820012 0.50000000000000 35.453 > 3 66 Cl 0.90951272548877 0.83293009820012 0.50000000000000 35.453 > 3 67 Cl 0.24284605882210 0.33293009820012 0.75000000000000 35.453 > 3 68 Cl 0.57617939215543 0.33293009820012 0.75000000000000 35.453 > 3 69 Cl 0.90951272548877 0.33293009820012 0.75000000000000 35.453 > 3 70 Cl 0.24284605882210 0.83293009820012 0.75000000000000 35.453 > 3 71 Cl 0.57617939215543 0.83293009820012 0.75000000000000 35.453 > 3 72 Cl 0.90951272548877 0.83293009820012 0.75000000000000 35.453 > 3 73 Cl 0.09048727451123 0.16706990179988 0.00000000000000 35.453 > 4 74 Cl 0.42382060784457 0.16706990179988 0.00000000000000 35.453 > 4 75 Cl 0.75715394117790 0.16706990179988 0.00000000000000 35.453 > 4 76 Cl 0.09048727451123 0.66706990179988 0.00000000000000 35.453 > 4 77 Cl 0.42382060784457 0.66706990179988 0.00000000000000 35.453 > 4 78 Cl 0.75715394117790 0.66706990179988 0.00000000000000 35.453 > 4 79 Cl 0.09048727451123 0.16706990179988 0.25000000000000 35.453 > 4 80 Cl 0.42382060784457 0.16706990179988 0.25000000000000 35.453 > 4 81 Cl 0.75715394117790 0.16706990179988 0.25000000000000 35.453 > 4 82 Cl 0.09048727451123 0.66706990179988 0.25000000000000 35.453 > 4 83 Cl 0.42382060784457 0.66706990179988 0.25000000000000 35.453 > 4 84 Cl 0.75715394117790 0.66706990179988 0.25000000000000 35.453 > 4 85 Cl 0.09048727451123 0.16706990179988 0.50000000000000 35.453 > 4 86 Cl 0.42382060784457 0.16706990179988 0.50000000000000 35.453 > 4 87 Cl 0.75715394117790 0.16706990179988 0.50000000000000 35.453 > 4 88 Cl 0.09048727451123 0.66706990179988 0.50000000000000 35.453 > 4 89 Cl 0.42382060784457 0.66706990179988 0.50000000000000 35.453 > 4 90 Cl 0.75715394117790 0.66706990179988 0.50000000000000 35.453 > 4 91 Cl 0.09048727451123 0.16706990179988 0.75000000000000 35.453 > 4 92 Cl 0.42382060784457 0.16706990179988 0.75000000000000 35.453 > 4 93 Cl 0.75715394117790 0.16706990179988 0.75000000000000 35.453 > 4 94 Cl 0.09048727451123 0.66706990179988 0.75000000000000 35.453 > 4 95 Cl 0.42382060784457 0.66706990179988 0.75000000000000 35.453 > 4 96 Cl 0.75715394117790 0.66706990179988 0.75000000000000 35.453 > 4 *97 Ca 0.16666666666667 0.25000000000000 0.12500000000000 40.078 > 5 98 Ca 0.50000000000000 0.25000000000000 0.12500000000000 40.078 > 5 99 Ca 0.83333333333333 0.25000000000000 0.12500000000000 40.078 > 5 100 Ca 0.16666666666667 0.75000000000000 0.12500000000000 40.078 > 5 101 Ca 0.50000000000000 0.75000000000000 0.12500000000000 40.078 > 5 102 Ca 0.83333333333333 0.75000000000000 0.12500000000000 40.078 > 5 103 Ca 0.16666666666667 0.25000000000000 0.37500000000000 40.078 > 5 104 Ca 0.50000000000000 0.25000000000000 0.37500000000000 40.078 > 5 105 Ca 0.83333333333333 0.25000000000000 0.37500000000000 40.078 > 5 106 Ca 0.16666666666667 0.75000000000000 0.37500000000000 40.078 > 5 107 Ca 0.50000000000000 0.75000000000000 0.37500000000000 40.078 > 5 108 Ca 0.83333333333333 0.75000000000000 0.37500000000000 40.078 > 5 109 Ca 0.16666666666667 0.25000000000000 0.62500000000000 40.078 > 5 110 Ca 0.50000000000000 0.25000000000000 0.62500000000000 40.078 > 5 111 Ca 0.83333333333333 0.25000000000000 0.62500000000000 40.078 > 5 112 Ca 0.16666666666667 0.75000000000000 0.62500000000000 40.078 > 5 113 Ca 0.50000000000000 0.75000000000000 0.62500000000000 40.078 > 5 114 Ca 0.83333333333333 0.75000000000000 0.62500000000000 40.078 > 5 115 Ca 0.16666666666667 0.25000000000000 0.87500000000000 40.078 > 5 116 Ca 0.50000000000000 0.25000000000000 0.87500000000000 40.078 > 5 117 Ca 0.83333333333333 0.25000000000000 0.87500000000000 40.078 > 5 118 Ca 0.16666666666667 0.75000000000000 0.87500000000000 40.078 > 5 119 Ca 0.50000000000000 0.75000000000000 0.87500000000000 40.078 > 5 120 Ca 0.83333333333333 0.75000000000000 0.87500000000000 40.078 > 5 121 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 6 122 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 6 123 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 6 124 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 6 125 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 6 126 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 6 127 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 6 128 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 6 129 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 6 130 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 6 131 Ca 0.33333333333333 0.50000000000000 0.25000000000000 40.078 > 6 132 Ca 0.66666666666667 0.50000000000000 0.25000000000000 40.078 > 6 133 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 6 134 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 6 135 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 6 136 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 6 137 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 6 138 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 6 139 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 6 140 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 6 141 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 6 142 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 6 143 Ca 0.33333333333333 0.50000000000000 0.75000000000000 40.078 > 6 144 Ca 0.66666666666667 0.50000000000000 0.75000000000000 40.078 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8452037 0.0000000 0.0000000 0.0000000 2.8688894 0.0000000 0.0000000 0.0000000 2.9501060 -------------------------- Born effective charges -------------------------- 1 Cl -1.1349344 0.5174520 0.0000000 0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 2 Cl -1.1349344 0.5174520 0.0000000 0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 3 Cl -1.1349344 -0.5174520 0.0000000 -0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 4 Cl -1.1349344 -0.5174520 0.0000000 -0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 5 Ca 2.2698689 -0.2470819 0.0000000 -0.1047257 2.3381905 0.0000000 0.0000000 0.0000000 2.5656765 6 Ca 2.2698689 0.2470819 0.0000000 0.1047257 2.3381905 0.0000000 0.0000000 0.0000000 2.5656765 ---------------------------------------------------------------------------- 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: 0.646 Solver_block: 160 / 160 - Time: 0.421 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.083 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) 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 (xy) -0.00000000 (xy) 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 05:21:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:29]------------------------- 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 6.191666849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.418391700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.122290700000000 Atomic positions (fractional): 1 Cl 0.77146182353370 0.16586019640023 0.50000000000000 35.453 2 Cl 0.22853817646630 0.83413980359977 0.50000000000000 35.453 3 Cl 0.72853817646630 0.66586019640023 0.00000000000000 35.453 4 Cl 0.27146182353370 0.33413980359977 0.00000000000000 35.453 5 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.575000549999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836783400000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.489162799999999 Atomic positions (fractional): 1 Cl 0.25715394117790 0.08293009820012 0.12500000000000 35.453 > 1 2 Cl 0.59048727451123 0.08293009820012 0.12500000000000 35.453 > 1 3 Cl 0.92382060784457 0.08293009820012 0.12500000000000 35.453 > 1 4 Cl 0.25715394117790 0.58293009820012 0.12500000000000 35.453 > 1 5 Cl 0.59048727451123 0.58293009820012 0.12500000000000 35.453 > 1 6 Cl 0.92382060784457 0.58293009820012 0.12500000000000 35.453 > 1 7 Cl 0.25715394117790 0.08293009820012 0.37500000000000 35.453 > 1 8 Cl 0.59048727451123 0.08293009820012 0.37500000000000 35.453 > 1 9 Cl 0.92382060784457 0.08293009820012 0.37500000000000 35.453 > 1 10 Cl 0.25715394117790 0.58293009820012 0.37500000000000 35.453 > 1 11 Cl 0.59048727451123 0.58293009820012 0.37500000000000 35.453 > 1 12 Cl 0.92382060784457 0.58293009820012 0.37500000000000 35.453 > 1 13 Cl 0.25715394117790 0.08293009820012 0.62500000000000 35.453 > 1 14 Cl 0.59048727451123 0.08293009820012 0.62500000000000 35.453 > 1 15 Cl 0.92382060784457 0.08293009820012 0.62500000000000 35.453 > 1 16 Cl 0.25715394117790 0.58293009820012 0.62500000000000 35.453 > 1 17 Cl 0.59048727451123 0.58293009820012 0.62500000000000 35.453 > 1 18 Cl 0.92382060784457 0.58293009820012 0.62500000000000 35.453 > 1 19 Cl 0.25715394117790 0.08293009820012 0.87500000000000 35.453 > 1 20 Cl 0.59048727451123 0.08293009820012 0.87500000000000 35.453 > 1 21 Cl 0.92382060784457 0.08293009820012 0.87500000000000 35.453 > 1 22 Cl 0.25715394117790 0.58293009820012 0.87500000000000 35.453 > 1 23 Cl 0.59048727451123 0.58293009820012 0.87500000000000 35.453 > 1 24 Cl 0.92382060784457 0.58293009820012 0.87500000000000 35.453 > 1 25 Cl 0.07617939215543 0.41706990179988 0.12500000000000 35.453 > 25 26 Cl 0.40951272548877 0.41706990179988 0.12500000000000 35.453 > 25 27 Cl 0.74284605882210 0.41706990179988 0.12500000000000 35.453 > 25 28 Cl 0.07617939215543 0.91706990179988 0.12500000000000 35.453 > 25 29 Cl 0.40951272548877 0.91706990179988 0.12500000000000 35.453 > 25 30 Cl 0.74284605882210 0.91706990179988 0.12500000000000 35.453 > 25 31 Cl 0.07617939215543 0.41706990179988 0.37500000000000 35.453 > 25 32 Cl 0.40951272548877 0.41706990179988 0.37500000000000 35.453 > 25 33 Cl 0.74284605882210 0.41706990179988 0.37500000000000 35.453 > 25 34 Cl 0.07617939215543 0.91706990179988 0.37500000000000 35.453 > 25 35 Cl 0.40951272548877 0.91706990179988 0.37500000000000 35.453 > 25 36 Cl 0.74284605882210 0.91706990179988 0.37500000000000 35.453 > 25 37 Cl 0.07617939215543 0.41706990179988 0.62500000000000 35.453 > 25 38 Cl 0.40951272548877 0.41706990179988 0.62500000000000 35.453 > 25 39 Cl 0.74284605882210 0.41706990179988 0.62500000000000 35.453 > 25 40 Cl 0.07617939215543 0.91706990179988 0.62500000000000 35.453 > 25 41 Cl 0.40951272548877 0.91706990179988 0.62500000000000 35.453 > 25 42 Cl 0.74284605882210 0.91706990179988 0.62500000000000 35.453 > 25 43 Cl 0.07617939215543 0.41706990179988 0.87500000000000 35.453 > 25 44 Cl 0.40951272548877 0.41706990179988 0.87500000000000 35.453 > 25 45 Cl 0.74284605882210 0.41706990179988 0.87500000000000 35.453 > 25 46 Cl 0.07617939215543 0.91706990179988 0.87500000000000 35.453 > 25 47 Cl 0.40951272548877 0.91706990179988 0.87500000000000 35.453 > 25 48 Cl 0.74284605882210 0.91706990179988 0.87500000000000 35.453 > 25 49 Cl 0.24284605882210 0.33293009820012 0.00000000000000 35.453 > 49 50 Cl 0.57617939215543 0.33293009820012 0.00000000000000 35.453 > 49 51 Cl 0.90951272548877 0.33293009820012 0.00000000000000 35.453 > 49 52 Cl 0.24284605882210 0.83293009820012 0.00000000000000 35.453 > 49 53 Cl 0.57617939215543 0.83293009820012 0.00000000000000 35.453 > 49 54 Cl 0.90951272548877 0.83293009820012 0.00000000000000 35.453 > 49 55 Cl 0.24284605882210 0.33293009820012 0.25000000000000 35.453 > 49 56 Cl 0.57617939215543 0.33293009820012 0.25000000000000 35.453 > 49 57 Cl 0.90951272548877 0.33293009820012 0.25000000000000 35.453 > 49 58 Cl 0.24284605882210 0.83293009820012 0.25000000000000 35.453 > 49 59 Cl 0.57617939215543 0.83293009820012 0.25000000000000 35.453 > 49 60 Cl 0.90951272548877 0.83293009820012 0.25000000000000 35.453 > 49 61 Cl 0.24284605882210 0.33293009820012 0.50000000000000 35.453 > 49 62 Cl 0.57617939215543 0.33293009820012 0.50000000000000 35.453 > 49 63 Cl 0.90951272548877 0.33293009820012 0.50000000000000 35.453 > 49 64 Cl 0.24284605882210 0.83293009820012 0.50000000000000 35.453 > 49 65 Cl 0.57617939215543 0.83293009820012 0.50000000000000 35.453 > 49 66 Cl 0.90951272548877 0.83293009820012 0.50000000000000 35.453 > 49 67 Cl 0.24284605882210 0.33293009820012 0.75000000000000 35.453 > 49 68 Cl 0.57617939215543 0.33293009820012 0.75000000000000 35.453 > 49 69 Cl 0.90951272548877 0.33293009820012 0.75000000000000 35.453 > 49 70 Cl 0.24284605882210 0.83293009820012 0.75000000000000 35.453 > 49 71 Cl 0.57617939215543 0.83293009820012 0.75000000000000 35.453 > 49 72 Cl 0.90951272548877 0.83293009820012 0.75000000000000 35.453 > 49 73 Cl 0.09048727451123 0.16706990179988 0.00000000000000 35.453 > 73 74 Cl 0.42382060784457 0.16706990179988 0.00000000000000 35.453 > 73 75 Cl 0.75715394117790 0.16706990179988 0.00000000000000 35.453 > 73 76 Cl 0.09048727451123 0.66706990179988 0.00000000000000 35.453 > 73 77 Cl 0.42382060784457 0.66706990179988 0.00000000000000 35.453 > 73 78 Cl 0.75715394117790 0.66706990179988 0.00000000000000 35.453 > 73 79 Cl 0.09048727451123 0.16706990179988 0.25000000000000 35.453 > 73 80 Cl 0.42382060784457 0.16706990179988 0.25000000000000 35.453 > 73 81 Cl 0.75715394117790 0.16706990179988 0.25000000000000 35.453 > 73 82 Cl 0.09048727451123 0.66706990179988 0.25000000000000 35.453 > 73 83 Cl 0.42382060784457 0.66706990179988 0.25000000000000 35.453 > 73 84 Cl 0.75715394117790 0.66706990179988 0.25000000000000 35.453 > 73 85 Cl 0.09048727451123 0.16706990179988 0.50000000000000 35.453 > 73 86 Cl 0.42382060784457 0.16706990179988 0.50000000000000 35.453 > 73 87 Cl 0.75715394117790 0.16706990179988 0.50000000000000 35.453 > 73 88 Cl 0.09048727451123 0.66706990179988 0.50000000000000 35.453 > 73 89 Cl 0.42382060784457 0.66706990179988 0.50000000000000 35.453 > 73 90 Cl 0.75715394117790 0.66706990179988 0.50000000000000 35.453 > 73 91 Cl 0.09048727451123 0.16706990179988 0.75000000000000 35.453 > 73 92 Cl 0.42382060784457 0.16706990179988 0.75000000000000 35.453 > 73 93 Cl 0.75715394117790 0.16706990179988 0.75000000000000 35.453 > 73 94 Cl 0.09048727451123 0.66706990179988 0.75000000000000 35.453 > 73 95 Cl 0.42382060784457 0.66706990179988 0.75000000000000 35.453 > 73 96 Cl 0.75715394117790 0.66706990179988 0.75000000000000 35.453 > 73 97 Ca 0.16666666666667 0.25000000000000 0.12500000000000 40.078 > 97 98 Ca 0.50000000000000 0.25000000000000 0.12500000000000 40.078 > 97 99 Ca 0.83333333333333 0.25000000000000 0.12500000000000 40.078 > 97 100 Ca 0.16666666666667 0.75000000000000 0.12500000000000 40.078 > 97 101 Ca 0.50000000000000 0.75000000000000 0.12500000000000 40.078 > 97 102 Ca 0.83333333333333 0.75000000000000 0.12500000000000 40.078 > 97 103 Ca 0.16666666666667 0.25000000000000 0.37500000000000 40.078 > 97 104 Ca 0.50000000000000 0.25000000000000 0.37500000000000 40.078 > 97 105 Ca 0.83333333333333 0.25000000000000 0.37500000000000 40.078 > 97 106 Ca 0.16666666666667 0.75000000000000 0.37500000000000 40.078 > 97 107 Ca 0.50000000000000 0.75000000000000 0.37500000000000 40.078 > 97 108 Ca 0.83333333333333 0.75000000000000 0.37500000000000 40.078 > 97 109 Ca 0.16666666666667 0.25000000000000 0.62500000000000 40.078 > 97 110 Ca 0.50000000000000 0.25000000000000 0.62500000000000 40.078 > 97 111 Ca 0.83333333333333 0.25000000000000 0.62500000000000 40.078 > 97 112 Ca 0.16666666666667 0.75000000000000 0.62500000000000 40.078 > 97 113 Ca 0.50000000000000 0.75000000000000 0.62500000000000 40.078 > 97 114 Ca 0.83333333333333 0.75000000000000 0.62500000000000 40.078 > 97 115 Ca 0.16666666666667 0.25000000000000 0.87500000000000 40.078 > 97 116 Ca 0.50000000000000 0.25000000000000 0.87500000000000 40.078 > 97 117 Ca 0.83333333333333 0.25000000000000 0.87500000000000 40.078 > 97 118 Ca 0.16666666666667 0.75000000000000 0.87500000000000 40.078 > 97 119 Ca 0.50000000000000 0.75000000000000 0.87500000000000 40.078 > 97 120 Ca 0.83333333333333 0.75000000000000 0.87500000000000 40.078 > 97 121 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 121 122 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 121 123 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 121 124 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 121 125 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 121 126 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 121 127 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 121 128 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 121 129 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 121 130 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 121 131 Ca 0.33333333333333 0.50000000000000 0.25000000000000 40.078 > 121 132 Ca 0.66666666666667 0.50000000000000 0.25000000000000 40.078 > 121 133 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 121 134 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 121 135 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 121 136 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 121 137 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 121 138 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 121 139 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 121 140 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 121 141 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 121 142 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 121 143 Ca 0.33333333333333 0.50000000000000 0.75000000000000 40.078 > 121 144 Ca 0.66666666666667 0.50000000000000 0.75000000000000 40.078 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8452037 0.0000000 0.0000000 0.0000000 2.8688894 0.0000000 0.0000000 0.0000000 2.9501060 -------------------------- Born effective charges -------------------------- 1 Cl -1.1349344 0.5174520 0.0000000 0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 2 Cl -1.1349344 0.5174520 0.0000000 0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 3 Cl -1.1349344 -0.5174520 0.0000000 -0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 4 Cl -1.1349344 -0.5174520 0.0000000 -0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 5 Ca 2.2698689 -0.2470819 0.0000000 -0.1047257 2.3381905 0.0000000 0.0000000 0.0000000 2.5656765 6 Ca 2.2698689 0.2470819 0.0000000 0.1047257 2.3381905 0.0000000 0.0000000 0.0000000 2.5656765 ---------------------------------------------------------------------------- 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[ 97, 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 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:21:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:38]------------------------- 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 6.191666849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.418391700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.122290700000000 Atomic positions (fractional): 1 Cl 0.77146182353370 0.16586019640023 0.50000000000000 35.453 2 Cl 0.22853817646630 0.83413980359977 0.50000000000000 35.453 3 Cl 0.72853817646630 0.66586019640023 0.00000000000000 35.453 4 Cl 0.27146182353370 0.33413980359977 0.00000000000000 35.453 5 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.575000549999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836783400000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.489162799999999 Atomic positions (fractional): 1 Cl 0.25715394117790 0.08293009820012 0.12500000000000 35.453 > 1 2 Cl 0.59048727451123 0.08293009820012 0.12500000000000 35.453 > 1 3 Cl 0.92382060784457 0.08293009820012 0.12500000000000 35.453 > 1 4 Cl 0.25715394117790 0.58293009820012 0.12500000000000 35.453 > 1 5 Cl 0.59048727451123 0.58293009820012 0.12500000000000 35.453 > 1 6 Cl 0.92382060784457 0.58293009820012 0.12500000000000 35.453 > 1 7 Cl 0.25715394117790 0.08293009820012 0.37500000000000 35.453 > 1 8 Cl 0.59048727451123 0.08293009820012 0.37500000000000 35.453 > 1 9 Cl 0.92382060784457 0.08293009820012 0.37500000000000 35.453 > 1 10 Cl 0.25715394117790 0.58293009820012 0.37500000000000 35.453 > 1 11 Cl 0.59048727451123 0.58293009820012 0.37500000000000 35.453 > 1 12 Cl 0.92382060784457 0.58293009820012 0.37500000000000 35.453 > 1 13 Cl 0.25715394117790 0.08293009820012 0.62500000000000 35.453 > 1 14 Cl 0.59048727451123 0.08293009820012 0.62500000000000 35.453 > 1 15 Cl 0.92382060784457 0.08293009820012 0.62500000000000 35.453 > 1 16 Cl 0.25715394117790 0.58293009820012 0.62500000000000 35.453 > 1 17 Cl 0.59048727451123 0.58293009820012 0.62500000000000 35.453 > 1 18 Cl 0.92382060784457 0.58293009820012 0.62500000000000 35.453 > 1 19 Cl 0.25715394117790 0.08293009820012 0.87500000000000 35.453 > 1 20 Cl 0.59048727451123 0.08293009820012 0.87500000000000 35.453 > 1 21 Cl 0.92382060784457 0.08293009820012 0.87500000000000 35.453 > 1 22 Cl 0.25715394117790 0.58293009820012 0.87500000000000 35.453 > 1 23 Cl 0.59048727451123 0.58293009820012 0.87500000000000 35.453 > 1 24 Cl 0.92382060784457 0.58293009820012 0.87500000000000 35.453 > 1 25 Cl 0.07617939215543 0.41706990179988 0.12500000000000 35.453 > 25 26 Cl 0.40951272548877 0.41706990179988 0.12500000000000 35.453 > 25 27 Cl 0.74284605882210 0.41706990179988 0.12500000000000 35.453 > 25 28 Cl 0.07617939215543 0.91706990179988 0.12500000000000 35.453 > 25 29 Cl 0.40951272548877 0.91706990179988 0.12500000000000 35.453 > 25 30 Cl 0.74284605882210 0.91706990179988 0.12500000000000 35.453 > 25 31 Cl 0.07617939215543 0.41706990179988 0.37500000000000 35.453 > 25 32 Cl 0.40951272548877 0.41706990179988 0.37500000000000 35.453 > 25 33 Cl 0.74284605882210 0.41706990179988 0.37500000000000 35.453 > 25 34 Cl 0.07617939215543 0.91706990179988 0.37500000000000 35.453 > 25 35 Cl 0.40951272548877 0.91706990179988 0.37500000000000 35.453 > 25 36 Cl 0.74284605882210 0.91706990179988 0.37500000000000 35.453 > 25 37 Cl 0.07617939215543 0.41706990179988 0.62500000000000 35.453 > 25 38 Cl 0.40951272548877 0.41706990179988 0.62500000000000 35.453 > 25 39 Cl 0.74284605882210 0.41706990179988 0.62500000000000 35.453 > 25 40 Cl 0.07617939215543 0.91706990179988 0.62500000000000 35.453 > 25 41 Cl 0.40951272548877 0.91706990179988 0.62500000000000 35.453 > 25 42 Cl 0.74284605882210 0.91706990179988 0.62500000000000 35.453 > 25 43 Cl 0.07617939215543 0.41706990179988 0.87500000000000 35.453 > 25 44 Cl 0.40951272548877 0.41706990179988 0.87500000000000 35.453 > 25 45 Cl 0.74284605882210 0.41706990179988 0.87500000000000 35.453 > 25 46 Cl 0.07617939215543 0.91706990179988 0.87500000000000 35.453 > 25 47 Cl 0.40951272548877 0.91706990179988 0.87500000000000 35.453 > 25 48 Cl 0.74284605882210 0.91706990179988 0.87500000000000 35.453 > 25 49 Cl 0.24284605882210 0.33293009820012 0.00000000000000 35.453 > 49 50 Cl 0.57617939215543 0.33293009820012 0.00000000000000 35.453 > 49 51 Cl 0.90951272548877 0.33293009820012 0.00000000000000 35.453 > 49 52 Cl 0.24284605882210 0.83293009820012 0.00000000000000 35.453 > 49 53 Cl 0.57617939215543 0.83293009820012 0.00000000000000 35.453 > 49 54 Cl 0.90951272548877 0.83293009820012 0.00000000000000 35.453 > 49 55 Cl 0.24284605882210 0.33293009820012 0.25000000000000 35.453 > 49 56 Cl 0.57617939215543 0.33293009820012 0.25000000000000 35.453 > 49 57 Cl 0.90951272548877 0.33293009820012 0.25000000000000 35.453 > 49 58 Cl 0.24284605882210 0.83293009820012 0.25000000000000 35.453 > 49 59 Cl 0.57617939215543 0.83293009820012 0.25000000000000 35.453 > 49 60 Cl 0.90951272548877 0.83293009820012 0.25000000000000 35.453 > 49 61 Cl 0.24284605882210 0.33293009820012 0.50000000000000 35.453 > 49 62 Cl 0.57617939215543 0.33293009820012 0.50000000000000 35.453 > 49 63 Cl 0.90951272548877 0.33293009820012 0.50000000000000 35.453 > 49 64 Cl 0.24284605882210 0.83293009820012 0.50000000000000 35.453 > 49 65 Cl 0.57617939215543 0.83293009820012 0.50000000000000 35.453 > 49 66 Cl 0.90951272548877 0.83293009820012 0.50000000000000 35.453 > 49 67 Cl 0.24284605882210 0.33293009820012 0.75000000000000 35.453 > 49 68 Cl 0.57617939215543 0.33293009820012 0.75000000000000 35.453 > 49 69 Cl 0.90951272548877 0.33293009820012 0.75000000000000 35.453 > 49 70 Cl 0.24284605882210 0.83293009820012 0.75000000000000 35.453 > 49 71 Cl 0.57617939215543 0.83293009820012 0.75000000000000 35.453 > 49 72 Cl 0.90951272548877 0.83293009820012 0.75000000000000 35.453 > 49 73 Cl 0.09048727451123 0.16706990179988 0.00000000000000 35.453 > 73 74 Cl 0.42382060784457 0.16706990179988 0.00000000000000 35.453 > 73 75 Cl 0.75715394117790 0.16706990179988 0.00000000000000 35.453 > 73 76 Cl 0.09048727451123 0.66706990179988 0.00000000000000 35.453 > 73 77 Cl 0.42382060784457 0.66706990179988 0.00000000000000 35.453 > 73 78 Cl 0.75715394117790 0.66706990179988 0.00000000000000 35.453 > 73 79 Cl 0.09048727451123 0.16706990179988 0.25000000000000 35.453 > 73 80 Cl 0.42382060784457 0.16706990179988 0.25000000000000 35.453 > 73 81 Cl 0.75715394117790 0.16706990179988 0.25000000000000 35.453 > 73 82 Cl 0.09048727451123 0.66706990179988 0.25000000000000 35.453 > 73 83 Cl 0.42382060784457 0.66706990179988 0.25000000000000 35.453 > 73 84 Cl 0.75715394117790 0.66706990179988 0.25000000000000 35.453 > 73 85 Cl 0.09048727451123 0.16706990179988 0.50000000000000 35.453 > 73 86 Cl 0.42382060784457 0.16706990179988 0.50000000000000 35.453 > 73 87 Cl 0.75715394117790 0.16706990179988 0.50000000000000 35.453 > 73 88 Cl 0.09048727451123 0.66706990179988 0.50000000000000 35.453 > 73 89 Cl 0.42382060784457 0.66706990179988 0.50000000000000 35.453 > 73 90 Cl 0.75715394117790 0.66706990179988 0.50000000000000 35.453 > 73 91 Cl 0.09048727451123 0.16706990179988 0.75000000000000 35.453 > 73 92 Cl 0.42382060784457 0.16706990179988 0.75000000000000 35.453 > 73 93 Cl 0.75715394117790 0.16706990179988 0.75000000000000 35.453 > 73 94 Cl 0.09048727451123 0.66706990179988 0.75000000000000 35.453 > 73 95 Cl 0.42382060784457 0.66706990179988 0.75000000000000 35.453 > 73 96 Cl 0.75715394117790 0.66706990179988 0.75000000000000 35.453 > 73 97 Ca 0.16666666666667 0.25000000000000 0.12500000000000 40.078 > 97 98 Ca 0.50000000000000 0.25000000000000 0.12500000000000 40.078 > 97 99 Ca 0.83333333333333 0.25000000000000 0.12500000000000 40.078 > 97 100 Ca 0.16666666666667 0.75000000000000 0.12500000000000 40.078 > 97 101 Ca 0.50000000000000 0.75000000000000 0.12500000000000 40.078 > 97 102 Ca 0.83333333333333 0.75000000000000 0.12500000000000 40.078 > 97 103 Ca 0.16666666666667 0.25000000000000 0.37500000000000 40.078 > 97 104 Ca 0.50000000000000 0.25000000000000 0.37500000000000 40.078 > 97 105 Ca 0.83333333333333 0.25000000000000 0.37500000000000 40.078 > 97 106 Ca 0.16666666666667 0.75000000000000 0.37500000000000 40.078 > 97 107 Ca 0.50000000000000 0.75000000000000 0.37500000000000 40.078 > 97 108 Ca 0.83333333333333 0.75000000000000 0.37500000000000 40.078 > 97 109 Ca 0.16666666666667 0.25000000000000 0.62500000000000 40.078 > 97 110 Ca 0.50000000000000 0.25000000000000 0.62500000000000 40.078 > 97 111 Ca 0.83333333333333 0.25000000000000 0.62500000000000 40.078 > 97 112 Ca 0.16666666666667 0.75000000000000 0.62500000000000 40.078 > 97 113 Ca 0.50000000000000 0.75000000000000 0.62500000000000 40.078 > 97 114 Ca 0.83333333333333 0.75000000000000 0.62500000000000 40.078 > 97 115 Ca 0.16666666666667 0.25000000000000 0.87500000000000 40.078 > 97 116 Ca 0.50000000000000 0.25000000000000 0.87500000000000 40.078 > 97 117 Ca 0.83333333333333 0.25000000000000 0.87500000000000 40.078 > 97 118 Ca 0.16666666666667 0.75000000000000 0.87500000000000 40.078 > 97 119 Ca 0.50000000000000 0.75000000000000 0.87500000000000 40.078 > 97 120 Ca 0.83333333333333 0.75000000000000 0.87500000000000 40.078 > 97 121 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 121 122 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 121 123 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 121 124 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 121 125 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 121 126 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 121 127 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 121 128 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 121 129 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 121 130 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 121 131 Ca 0.33333333333333 0.50000000000000 0.25000000000000 40.078 > 121 132 Ca 0.66666666666667 0.50000000000000 0.25000000000000 40.078 > 121 133 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 121 134 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 121 135 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 121 136 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 121 137 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 121 138 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 121 139 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 121 140 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 121 141 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 121 142 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 121 143 Ca 0.33333333333333 0.50000000000000 0.75000000000000 40.078 > 121 144 Ca 0.66666666666667 0.50000000000000 0.75000000000000 40.078 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8452037 0.0000000 0.0000000 0.0000000 2.8688894 0.0000000 0.0000000 0.0000000 2.9501060 -------------------------- Born effective charges -------------------------- 1 Cl -1.1349344 0.5174520 0.0000000 0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 2 Cl -1.1349344 0.5174520 0.0000000 0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 3 Cl -1.1349344 -0.5174520 0.0000000 -0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 4 Cl -1.1349344 -0.5174520 0.0000000 -0.5296329 -1.1690953 0.0000000 0.0000000 0.0000000 -1.2828383 5 Ca 2.2698689 -0.2470819 0.0000000 -0.1047257 2.3381905 0.0000000 0.0000000 0.0000000 2.5656765 6 Ca 2.2698689 0.2470819 0.0000000 0.1047257 2.3381905 0.0000000 0.0000000 0.0000000 2.5656765 ---------------------------------------------------------------------------- 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 (xy) -0.00000000 (xy) --------------------------- 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 8 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: 0.76, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/175) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 175 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 1.285 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.293 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 6.599 ( 0.000 0.000 0.000) 0.000 6.709 ( 0.000 0.000 0.000) 0.000 7.158 ( 0.000 0.000 0.000) 0.000 7.173 ( 0.000 0.000 0.000) 0.000 7.383 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/175) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 20.581 0.000 0.000) 20.581 0.627 ( 25.701 0.000 0.000) 25.701 0.727 ( 32.395 0.000 0.000) 32.395 1.399 ( 12.599 0.000 0.000) 12.599 2.141 ( -4.299 0.000 0.000) 4.299 2.177 ( 7.424 0.000 0.000) 7.424 3.138 ( -2.596 0.000 0.000) 2.596 3.240 ( 5.675 0.000 0.000) 5.675 4.627 ( 0.403 0.000 0.000) 0.403 4.680 ( -0.033 0.000 0.000) 0.033 5.823 ( -22.892 0.000 0.000) 22.892 6.190 ( -21.766 0.000 0.000) 21.766 6.604 ( 0.426 0.000 0.000) 0.426 6.608 ( 12.560 0.000 0.000) 12.560 6.705 ( -0.383 0.000 0.000) 0.383 7.074 ( -2.783 0.000 0.000) 2.783 7.667 ( 19.826 0.000 0.000) 19.826 9.376 ( -4.082 0.000 0.000) 4.082 ======================= Grid point 2 (3/175) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 19.448 0.000 0.000) 19.448 0.983 ( 11.274 0.000 0.000) 11.274 1.220 ( 14.926 0.000 0.000) 14.926 1.805 ( 24.896 0.000 0.000) 24.896 2.013 ( -8.356 0.000 0.000) 8.356 2.458 ( 20.479 0.000 0.000) 20.479 3.074 ( -2.781 0.000 0.000) 2.781 3.420 ( 12.365 0.000 0.000) 12.365 4.638 ( 0.658 0.000 0.000) 0.658 4.679 ( -0.140 0.000 0.000) 0.140 5.305 ( -27.942 0.000 0.000) 27.942 5.662 ( -29.035 0.000 0.000) 29.035 6.616 ( 0.784 0.000 0.000) 0.784 6.694 ( -0.723 0.000 0.000) 0.723 6.822 ( 8.571 0.000 0.000) 8.571 7.051 ( -0.258 0.000 0.000) 0.258 8.076 ( 19.954 0.000 0.000) 19.954 9.254 ( -7.975 0.000 0.000) 7.975 ======================= Grid point 3 (4/175) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 7.666 0.000 0.000) 7.666 1.201 ( 17.603 0.000 0.000) 17.603 1.357 ( 0.524 0.000 0.000) 0.524 1.807 ( -11.992 0.000 0.000) 11.992 2.281 ( 20.506 0.000 0.000) 20.506 2.763 ( 0.296 0.000 0.000) 0.296 3.220 ( 24.046 0.000 0.000) 24.046 3.734 ( 17.149 0.000 0.000) 17.149 4.652 ( 0.698 0.000 0.000) 0.698 4.674 ( -0.335 0.000 0.000) 0.335 4.725 ( -27.538 0.000 0.000) 27.538 5.057 ( -30.048 0.000 0.000) 30.048 6.634 ( 1.013 0.000 0.000) 1.013 6.677 ( -0.970 0.000 0.000) 0.970 6.956 ( 4.847 0.000 0.000) 4.847 7.047 ( -0.423 0.000 0.000) 0.423 8.459 ( 17.752 0.000 0.000) 17.752 9.056 ( -11.572 0.000 0.000) 11.572 ======================= Grid point 4 (5/175) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -5.328 0.000 0.000) 5.328 1.299 ( 5.328 0.000 0.000) 5.328 1.532 ( -15.098 0.000 0.000) 15.098 1.532 ( 15.098 0.000 0.000) 15.098 2.611 ( -12.319 0.000 0.000) 12.319 2.611 ( 12.319 0.000 0.000) 12.319 3.777 ( -22.030 0.000 0.000) 22.030 3.777 ( 22.030 0.000 0.000) 22.030 4.527 ( -16.864 0.000 0.000) 16.864 4.527 ( 16.864 0.000 0.000) 16.864 4.665 ( -0.557 0.000 0.000) 0.557 4.665 ( 0.557 0.000 0.000) 0.557 6.656 ( -1.077 0.000 0.000) 1.077 6.656 ( 1.077 0.000 0.000) 1.077 7.024 ( -2.043 0.000 0.000) 2.043 7.024 ( 2.043 0.000 0.000) 2.043 8.789 ( -14.849 0.000 0.000) 14.849 8.789 ( 14.849 0.000 0.000) 14.849 ======================= Grid point 9 (6/175) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 0.000 22.665 0.000) 22.665 0.702 ( 0.000 33.721 0.000) 33.721 0.718 ( 0.000 33.527 0.000) 33.527 1.405 ( 0.000 12.127 0.000) 12.127 2.148 ( 0.000 -3.800 0.000) 3.800 2.637 ( 0.000 7.981 0.000) 7.981 2.709 ( 0.000 2.337 0.000) 2.337 3.169 ( 0.000 1.137 0.000) 1.137 4.626 ( 0.000 0.275 0.000) 0.275 4.679 ( 0.000 -0.205 0.000) 0.205 6.005 ( 0.000 -14.195 0.000) 14.195 6.050 ( 0.000 -21.883 0.000) 21.883 6.603 ( 0.000 0.423 0.000) 0.423 6.705 ( 0.000 -0.415 0.000) 0.415 6.822 ( 0.000 3.001 0.000) 3.001 7.129 ( 0.000 -2.412 0.000) 2.412 7.613 ( 0.000 18.453 0.000) 18.453 9.325 ( 0.000 -4.179 0.000) 4.179 ======================= Grid point 10 (7/175) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 9.148 11.558 0.000) 14.740 0.604 ( 13.217 15.682 0.000) 20.509 1.109 ( 12.205 17.109 0.000) 21.016 1.579 ( 15.353 16.370 0.000) 22.444 2.107 ( -4.053 -3.546 0.000) 5.386 2.288 ( -4.246 7.732 0.000) 8.821 3.035 ( 1.993 -6.140 0.000) 6.455 3.296 ( 14.421 8.376 0.000) 16.677 4.630 ( 0.400 0.272 0.000) 0.483 4.679 ( 0.008 -0.162 0.000) 0.162 5.510 ( -30.196 -24.524 0.000) 38.900 6.419 ( 17.580 -11.246 0.000) 20.869 6.523 ( -18.413 17.216 0.000) 25.208 6.607 ( 0.376 0.371 0.000) 0.528 6.701 ( -0.370 -0.401 0.000) 0.545 7.196 ( 0.208 3.669 0.000) 3.675 7.723 ( 10.695 6.917 0.000) 12.737 9.276 ( -4.656 -7.726 0.000) 9.021 ======================= Grid point 11 (8/175) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 23.308 -9.716 0.000) 25.252 0.911 ( 16.256 8.194 0.000) 18.204 1.302 ( 9.077 7.964 0.000) 12.075 1.851 ( 11.654 5.128 0.000) 12.732 1.986 ( -7.848 -2.769 0.000) 8.322 2.429 ( 14.803 -2.798 0.000) 15.065 2.987 ( -4.541 -6.113 0.000) 7.615 3.635 ( 18.195 17.309 0.000) 25.113 4.641 ( 0.649 0.259 0.000) 0.699 4.678 ( -0.077 -0.055 0.000) 0.095 4.884 ( -30.066 -26.340 0.000) 39.972 6.086 ( -24.331 26.570 0.000) 36.027 6.618 ( 0.700 0.232 0.000) 0.738 6.691 ( -0.691 -0.354 0.000) 0.777 6.730 ( 12.004 -6.951 0.000) 13.871 7.168 ( -2.169 8.133 0.000) 8.417 7.999 ( 15.707 -7.250 0.000) 17.299 9.141 ( -8.656 -10.662 0.000) 13.733 ======================= Grid point 12 (9/175) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 10.887 2.235 0.000) 11.114 1.238 ( 15.765 3.617 0.000) 16.175 1.427 ( 1.187 6.927 0.000) 7.028 1.793 ( -11.181 -1.417 0.000) 11.270 2.180 ( 20.874 -9.775 0.000) 23.049 2.709 ( 5.061 -5.901 0.000) 7.774 2.937 ( 7.013 -16.462 0.000) 17.894 3.832 ( -10.590 -13.150 0.000) 16.884 4.513 ( 5.168 9.006 0.000) 10.383 4.654 ( 0.678 0.230 0.000) 0.716 4.675 ( -0.277 0.070 0.000) 0.285 5.544 ( -28.895 31.067 0.000) 42.427 6.635 ( 0.922 0.050 0.000) 0.923 6.674 ( -0.915 -0.264 0.000) 0.953 6.919 ( 7.218 -2.637 0.000) 7.685 7.115 ( -3.184 5.347 0.000) 6.224 8.331 ( 16.606 -12.823 0.000) 20.980 8.929 ( -12.203 -12.540 0.000) 17.498 ======================= Grid point 13 (10/175) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -6.019 6.373 0.000) 8.766 1.367 ( 6.019 6.373 0.000) 8.766 1.539 ( -13.891 0.625 0.000) 13.905 1.539 ( 13.891 0.625 0.000) 13.905 2.559 ( -14.466 -5.620 0.000) 15.520 2.559 ( 14.466 -5.620 0.000) 15.520 3.351 ( -27.294 -31.115 0.000) 41.390 3.351 ( 27.294 -31.115 0.000) 41.390 4.667 ( -0.518 0.170 0.000) 0.545 4.667 ( 0.518 0.170 0.000) 0.545 4.949 ( -28.800 31.363 0.000) 42.580 4.949 ( 28.800 31.363 0.000) 42.580 6.655 ( -0.998 -0.126 0.000) 1.006 6.655 ( 0.998 -0.126 0.000) 1.006 7.036 ( -4.689 1.162 0.000) 4.831 7.036 ( 4.689 1.162 0.000) 4.831 8.653 ( -15.031 -13.615 0.000) 20.281 8.653 ( 15.031 -13.615 0.000) 20.281 ======================= Grid point 18 (11/175) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 0.000 21.018 0.000) 21.018 1.243 ( 0.000 19.924 0.000) 19.924 1.264 ( 0.000 22.890 0.000) 22.890 1.735 ( 0.000 20.061 0.000) 20.061 2.036 ( 0.000 -7.647 0.000) 7.647 2.727 ( 0.000 -2.060 0.000) 2.060 2.895 ( 0.000 19.101 0.000) 19.101 3.277 ( 0.000 11.977 0.000) 11.977 4.633 ( 0.000 0.472 0.000) 0.472 4.673 ( 0.000 -0.372 0.000) 0.372 5.539 ( 0.000 -29.164 0.000) 29.164 5.630 ( 0.000 -23.551 0.000) 23.551 6.615 ( 0.000 0.787 0.000) 0.787 6.693 ( 0.000 -0.775 0.000) 0.775 6.884 ( 0.000 3.092 0.000) 3.092 7.086 ( 0.000 -2.234 0.000) 2.234 8.002 ( 0.000 20.439 0.000) 20.439 9.203 ( 0.000 -8.310 0.000) 8.310 ======================= Grid point 19 (12/175) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -16.604 30.798 0.000) 34.989 0.944 ( 6.403 18.122 0.000) 19.220 1.391 ( 4.695 12.764 0.000) 13.600 1.895 ( 10.587 14.149 0.000) 17.671 2.003 ( -3.310 -7.131 0.000) 7.862 2.426 ( -13.672 6.318 0.000) 15.061 2.946 ( -1.544 -2.913 0.000) 3.297 3.589 ( 21.599 19.973 0.000) 29.418 4.637 ( 0.389 0.464 0.000) 0.605 4.674 ( 0.110 -0.309 0.000) 0.328 4.979 ( -30.001 -27.530 0.000) 40.718 6.119 ( 24.498 -19.254 0.000) 31.159 6.618 ( 0.242 0.700 0.000) 0.741 6.690 ( -0.324 -0.742 0.000) 0.810 6.790 ( -8.219 9.460 0.000) 12.532 7.179 ( 6.569 -3.604 0.000) 7.493 7.942 ( -5.199 14.689 0.000) 15.582 9.103 ( -8.964 -10.187 0.000) 13.569 ======================= Grid point 20 (13/175) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 238 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 8.851 9.339 0.000) 12.867 1.115 ( 10.081 12.007 0.000) 15.678 1.501 ( 6.495 11.437 0.000) 13.152 1.905 ( -6.330 -5.571 0.000) 8.432 1.981 ( -2.343 7.345 0.000) 7.709 2.362 ( 6.629 -3.878 0.000) 7.680 2.869 ( -5.650 -5.890 0.000) 8.162 3.803 ( -11.120 -11.595 0.000) 16.066 4.602 ( 3.615 8.247 0.000) 9.004 4.648 ( 0.619 0.434 0.000) 0.756 4.676 ( 0.083 -0.145 0.000) 0.167 6.546 ( -14.055 18.486 0.000) 23.222 6.558 ( 16.050 -10.383 0.000) 19.116 6.625 ( 0.474 0.465 0.000) 0.664 6.681 ( -0.591 -0.637 0.000) 0.869 7.282 ( 2.173 2.112 0.000) 3.030 7.859 ( -0.525 -4.313 0.000) 4.345 8.878 ( -12.794 -15.544 0.000) 20.132 ======================= Grid point 21 (14/175) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 20.785 -5.465 0.000) 21.492 1.333 ( 11.151 5.895 0.000) 12.613 1.614 ( 1.298 11.742 0.000) 11.813 1.751 ( -8.813 -2.925 0.000) 9.285 1.985 ( 8.451 -7.641 0.000) 11.393 2.546 ( 9.731 -9.151 0.000) 13.358 2.716 ( -9.990 -8.330 0.000) 13.007 3.287 ( -30.194 -33.293 0.000) 44.945 4.660 ( 0.613 0.366 0.000) 0.714 4.676 ( -0.119 0.059 0.000) 0.133 5.003 ( 27.516 32.185 0.000) 42.344 6.131 ( -24.554 28.565 0.000) 37.668 6.637 ( 0.666 0.146 0.000) 0.682 6.667 ( -0.749 -0.450 0.000) 0.874 6.855 ( 11.837 -4.485 0.000) 12.659 7.229 ( -6.631 6.324 0.000) 9.163 7.986 ( 12.200 -21.554 0.000) 24.767 8.596 ( -14.996 -20.763 0.000) 25.612 ======================= Grid point 22 (15/175) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -11.104 5.251 0.000) 12.283 1.500 ( 11.104 5.251 0.000) 12.283 1.554 ( -10.528 0.874 0.000) 10.565 1.554 ( 10.528 0.874 0.000) 10.565 2.362 ( -23.041 -15.325 0.000) 27.672 2.362 ( 23.041 -15.325 0.000) 27.672 2.802 ( -15.802 -21.467 0.000) 26.656 2.802 ( 15.802 -21.467 0.000) 26.656 4.671 ( -0.403 0.241 0.000) 0.470 4.671 ( 0.403 0.241 0.000) 0.470 5.584 ( -28.842 32.828 0.000) 43.698 5.584 ( 28.842 32.828 0.000) 43.698 6.651 ( -0.771 -0.179 0.000) 0.792 6.651 ( 0.771 -0.179 0.000) 0.792 7.063 ( -9.250 1.408 0.000) 9.356 7.063 ( 9.250 1.408 0.000) 9.356 8.282 ( -15.838 -23.706 0.000) 28.510 8.282 ( 15.838 -23.706 0.000) 28.510 ======================= Grid point 27 (16/175) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.000 18.445 0.000) 18.445 1.526 ( 0.000 9.973 0.000) 9.973 1.573 ( 0.000 9.029 0.000) 9.029 1.850 ( 0.000 -11.496 0.000) 11.496 2.105 ( 0.000 16.945 0.000) 16.945 2.614 ( 0.000 -9.024 0.000) 9.024 3.368 ( 0.000 27.873 0.000) 27.873 3.630 ( 0.000 21.464 0.000) 21.464 4.643 ( 0.000 0.559 0.000) 0.559 4.664 ( 0.000 -0.487 0.000) 0.487 4.963 ( 0.000 -27.936 0.000) 27.936 5.120 ( 0.000 -27.511 0.000) 27.511 6.633 ( 0.000 1.033 0.000) 1.033 6.676 ( 0.000 -1.024 0.000) 1.024 6.940 ( 0.000 2.729 0.000) 2.729 7.040 ( 0.000 -2.434 0.000) 2.434 8.388 ( 0.000 18.829 0.000) 18.829 9.003 ( 0.000 -12.286 0.000) 12.286 ======================= Grid point 28 (17/175) ======================= q-point: ( 0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 2.434 16.753 0.000) 16.929 1.445 ( -8.776 19.380 0.000) 21.274 1.598 ( 3.101 7.655 0.000) 8.259 1.829 ( -2.046 -10.695 0.000) 10.889 2.133 ( 2.428 11.293 0.000) 11.551 2.489 ( -12.303 -2.081 0.000) 12.477 3.003 ( -16.609 12.067 0.000) 20.530 3.828 ( -8.391 -6.736 0.000) 10.760 4.647 ( 0.364 0.541 0.000) 0.652 4.661 ( 3.694 5.374 0.000) 6.521 4.667 ( 0.225 -0.432 0.000) 0.487 5.662 ( 29.753 -27.231 0.000) 40.333 6.634 ( 0.066 0.938 0.000) 0.940 6.673 ( -0.237 -0.967 0.000) 0.996 6.924 ( -1.662 5.188 0.000) 5.448 7.098 ( 4.953 -4.371 0.000) 6.606 8.259 ( -12.281 17.102 0.000) 21.055 8.874 ( -12.091 -13.368 0.000) 18.025 ======================= Grid point 29 (18/175) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -11.812 26.662 0.000) 29.162 1.356 ( 4.341 12.308 0.000) 13.051 1.695 ( 6.494 6.611 0.000) 9.266 1.769 ( -3.810 -8.323 0.000) 9.153 2.114 ( -9.772 6.043 0.000) 11.490 2.284 ( -0.258 -3.941 0.000) 3.950 2.773 ( -8.631 -2.933 0.000) 9.115 3.310 ( -32.863 -29.869 0.000) 44.408 4.657 ( 0.556 0.481 0.000) 0.735 4.672 ( 0.276 -0.276 0.000) 0.391 5.073 ( 27.819 31.666 0.000) 42.150 6.228 ( 25.653 -22.429 0.000) 34.075 6.636 ( 0.166 0.673 0.000) 0.693 6.667 ( -0.410 -0.794 0.000) 0.894 6.856 ( -5.734 12.288 0.000) 13.560 7.220 ( 7.135 -7.276 0.000) 10.190 7.925 ( -19.584 10.822 0.000) 22.375 8.553 ( -18.644 -17.508 0.000) 25.576 ======================= Grid point 30 (19/175) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 7.060 6.370 0.000) 9.509 1.456 ( 5.427 6.492 0.000) 8.462 1.679 ( -5.064 -4.480 0.000) 6.761 1.840 ( -13.987 -8.548 0.000) 16.392 1.862 ( 7.895 10.025 0.000) 12.761 2.360 ( 3.498 -11.755 0.000) 12.265 2.556 ( -16.328 -7.265 0.000) 17.871 2.730 ( -17.748 -19.133 0.000) 26.097 4.668 ( 0.493 0.359 0.000) 0.610 4.676 ( 0.096 -0.057 0.000) 0.112 5.652 ( 28.676 33.381 0.000) 44.007 6.577 ( -5.785 5.616 0.000) 8.062 6.641 ( 0.298 0.292 0.000) 0.417 6.657 ( -0.472 -0.507 0.000) 0.693 6.765 ( 10.584 4.943 0.000) 11.682 7.354 ( -0.169 2.955 0.000) 2.960 7.570 ( -7.497 -14.936 0.000) 16.712 8.156 ( -20.044 -23.533 0.000) 30.913 ======================= Grid point 31 (20/175) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -21.034 -11.180 0.000) 23.820 1.454 ( 21.034 -11.180 0.000) 23.820 1.569 ( -5.644 0.612 0.000) 5.677 1.569 ( 5.644 0.612 0.000) 5.677 2.115 ( -16.085 -4.333 0.000) 16.659 2.115 ( 16.085 -4.333 0.000) 16.659 2.528 ( -7.023 -9.030 0.000) 11.439 2.528 ( 7.023 -9.030 0.000) 11.439 4.675 ( -0.222 0.172 0.000) 0.281 4.675 ( 0.222 0.172 0.000) 0.281 6.201 ( -24.701 29.271 0.000) 38.301 6.201 ( 24.701 29.271 0.000) 38.301 6.648 ( -0.421 -0.128 0.000) 0.440 6.648 ( 0.421 -0.128 0.000) 0.440 7.092 ( -16.549 1.853 0.000) 16.653 7.092 ( 16.549 1.853 0.000) 16.653 7.771 ( -17.284 -27.213 0.000) 32.238 7.771 ( 17.284 -27.213 0.000) 32.238 ======================= Grid point 36 (21/175) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 0.000 -15.180 0.000) 15.180 1.590 ( 0.000 15.180 0.000) 15.180 1.640 ( 0.000 -1.559 0.000) 1.559 1.640 ( 0.000 1.559 0.000) 1.559 2.396 ( 0.000 -13.094 0.000) 13.094 2.396 ( 0.000 13.094 0.000) 13.094 3.831 ( 0.000 -11.152 0.000) 11.152 3.831 ( 0.000 11.152 0.000) 11.152 4.654 ( 0.000 -0.554 0.000) 0.554 4.654 ( 0.000 0.554 0.000) 0.554 4.687 ( 0.000 -8.820 0.000) 8.820 4.687 ( 0.000 8.820 0.000) 8.820 6.655 ( 0.000 -1.117 0.000) 1.117 6.655 ( 0.000 1.117 0.000) 1.117 6.992 ( 0.000 -2.554 0.000) 2.554 6.992 ( 0.000 2.554 0.000) 2.554 8.727 ( 0.000 -15.903 0.000) 15.903 8.727 ( 0.000 15.903 0.000) 15.903 ======================= Grid point 38 (22/175) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -0.195 -14.031 0.000) 14.032 1.588 ( -0.195 14.031 0.000) 14.032 1.653 ( 1.069 -2.881 0.000) 3.073 1.653 ( 1.069 2.881 0.000) 3.073 2.350 ( -4.564 -10.389 0.000) 11.348 2.350 ( -4.564 10.389 0.000) 11.348 3.410 ( -30.114 -26.450 0.000) 40.080 3.410 ( -30.114 26.450 0.000) 40.080 4.657 ( 0.313 -0.519 0.000) 0.606 4.657 ( 0.313 0.519 0.000) 0.606 5.093 ( 29.404 -29.687 0.000) 41.784 5.093 ( 29.404 29.687 0.000) 41.784 6.653 ( -0.104 -1.036 0.000) 1.041 6.653 ( -0.104 1.036 0.000) 1.041 7.013 ( 1.923 -4.301 0.000) 4.711 7.013 ( 1.923 4.301 0.000) 4.711 8.586 ( -13.557 -16.042 0.000) 21.003 8.586 ( -13.557 16.042 0.000) 21.003 ======================= Grid point 40 (23/175) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -0.275 -10.751 0.000) 10.754 1.583 ( -0.275 10.751 0.000) 10.754 1.649 ( -3.211 -13.883 0.000) 14.250 1.649 ( -3.211 13.883 0.000) 14.250 2.211 ( -8.417 -3.915 0.000) 9.283 2.211 ( -8.417 3.915 0.000) 9.283 2.848 ( -22.703 -13.827 0.000) 26.582 2.848 ( -22.703 13.827 0.000) 26.582 4.666 ( 0.444 -0.410 0.000) 0.604 4.666 ( 0.444 0.410 0.000) 0.604 5.698 ( 29.472 -30.969 0.000) 42.751 5.698 ( 29.472 30.969 0.000) 42.751 6.651 ( -0.149 -0.800 0.000) 0.813 6.651 ( -0.149 0.800 0.000) 0.813 7.057 ( 2.088 -9.069 0.000) 9.306 7.057 ( 2.088 9.069 0.000) 9.306 8.211 ( -22.526 -17.065 0.000) 28.260 8.211 ( -22.526 17.065 0.000) 28.260 ======================= Grid point 42 (24/175) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -13.720 -23.766 0.000) 27.442 1.460 ( -13.720 23.766 0.000) 27.442 1.578 ( -0.194 -5.825 0.000) 5.828 1.578 ( -0.194 5.825 0.000) 5.828 2.105 ( -0.852 -12.582 0.000) 12.611 2.105 ( -0.852 12.582 0.000) 12.611 2.530 ( -9.715 -4.428 0.000) 10.677 2.530 ( -9.715 4.428 0.000) 10.677 4.674 ( 0.314 -0.229 0.000) 0.389 4.674 ( 0.314 0.229 0.000) 0.389 6.256 ( 24.677 -26.923 0.000) 36.521 6.256 ( 24.677 26.923 0.000) 36.521 6.648 ( -0.106 -0.437 0.000) 0.450 6.648 ( -0.106 0.437 0.000) 0.450 7.096 ( 2.060 -18.446 0.000) 18.561 7.096 ( 2.060 18.446 0.000) 18.561 7.725 ( -24.125 -19.205 0.000) 30.836 7.725 ( -24.125 19.205 0.000) 30.836 ======================= Grid point 44 (25/175) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 2.116 ( -0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.429 ( -0.000 0.000 0.000) 0.000 2.429 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 6.565 ( 0.000 0.000 0.000) 0.000 6.565 ( 0.000 0.000 0.000) 0.000 6.647 ( 0.000 0.000 0.000) 0.000 6.647 ( 0.000 0.000 0.000) 0.000 7.147 ( -0.000 -0.000 0.000) 0.000 7.147 ( 0.000 0.000 0.000) 0.000 7.387 ( 0.000 -0.000 0.000) 0.000 7.387 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (26/175) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 0.000 0.000 20.996) 20.996 0.467 ( 0.000 0.000 23.155) 23.155 0.865 ( 0.000 0.000 33.752) 33.752 1.446 ( 0.000 0.000 20.016) 20.016 2.077 ( 0.000 0.000 -3.098) 3.098 2.454 ( 0.000 0.000 24.167) 24.167 2.634 ( 0.000 0.000 -4.598) 4.598 3.152 ( 0.000 0.000 -0.866) 0.866 4.643 ( 0.000 0.000 1.641) 1.641 4.704 ( 0.000 0.000 1.899) 1.899 6.139 ( 0.000 0.000 -1.139) 1.139 6.269 ( 0.000 0.000 -2.450) 2.450 6.425 ( 0.000 0.000 -1.419) 1.419 6.718 ( 0.000 0.000 0.486) 0.486 7.076 ( 0.000 0.000 -7.651) 7.651 7.110 ( 0.000 0.000 -5.890) 5.890 7.365 ( 0.000 0.000 -1.575) 1.575 9.473 ( 0.000 0.000 -4.466) 4.466 ======================= Grid point 82 (27/175) ======================= q-point: ( 0.12 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 15.320 0.000 14.689) 21.225 0.834 ( 25.387 0.000 10.369) 27.423 0.994 ( 9.831 0.000 22.547) 24.597 1.571 ( 13.180 0.000 21.233) 24.991 2.138 ( 6.747 0.000 -3.550) 7.624 2.408 ( -4.467 0.000 23.512) 23.933 2.951 ( 19.326 0.000 -15.675) 24.884 3.129 ( -2.146 0.000 -0.344) 2.173 4.650 ( 0.681 0.000 1.915) 2.033 4.711 ( 0.048 0.000 2.030) 2.031 5.715 ( -23.293 0.000 -3.408) 23.541 6.168 ( -21.752 0.000 -2.138) 21.857 6.572 ( 12.613 0.000 -3.471) 13.081 6.728 ( 0.290 0.000 1.850) 1.873 6.965 ( -8.119 0.000 11.985) 14.476 7.035 ( -1.304 0.000 -3.717) 3.939 7.606 ( 18.134 0.000 -5.650) 18.994 9.323 ( -9.339 0.000 -4.547) 10.387 ======================= Grid point 83 (28/175) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 14.464 0.000 9.702) 17.417 1.188 ( 10.276 0.000 13.899) 17.285 1.243 ( 12.605 0.000 3.341) 13.040 1.946 ( 21.472 0.000 16.424) 27.033 2.263 ( -7.729 0.000 20.324) 21.744 2.407 ( 17.721 0.000 -3.915) 18.149 3.081 ( -1.623 0.000 1.406) 2.147 3.304 ( 17.204 0.000 -9.845) 19.822 4.667 ( 0.868 0.000 2.285) 2.444 4.688 ( -2.818 0.000 0.236) 2.828 5.244 ( -23.304 0.000 -2.783) 23.470 5.651 ( -28.054 0.000 -0.768) 28.065 6.724 ( 2.193 0.000 -0.927) 2.381 6.727 ( -0.265 0.000 2.681) 2.695 6.897 ( 1.926 0.000 12.237) 12.387 7.030 ( 0.374 0.000 -1.634) 1.676 7.989 ( 18.947 0.000 -8.305) 20.688 9.141 ( -9.273 0.000 -9.630) 13.369 ======================= Grid point 84 (29/175) ======================= q-point: ( 0.38 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 8.117 0.000 4.623) 9.342 1.353 ( -0.065 0.000 1.388) 1.390 1.453 ( 15.482 0.000 15.209) 21.703 2.051 ( -12.455 0.000 19.644) 23.259 2.348 ( 17.093 0.000 8.330) 19.014 2.711 ( 4.050 0.000 -4.500) 6.054 3.207 ( 19.433 0.000 -0.277) 19.434 3.670 ( 17.408 0.000 -6.042) 18.426 4.531 ( -14.266 0.000 -7.957) 16.335 4.675 ( -0.801 0.000 0.873) 1.185 4.864 ( -10.421 0.000 8.333) 13.343 5.078 ( -27.172 0.000 3.105) 27.349 6.721 ( -0.271 0.000 3.385) 3.396 6.725 ( -0.592 0.000 4.549) 4.587 6.971 ( 3.627 0.000 3.609) 5.116 7.037 ( 0.019 0.000 -0.349) 0.350 8.354 ( 16.991 0.000 -10.009) 19.720 8.933 ( -11.576 0.000 -11.313) 16.186 ======================= Grid point 85 (30/175) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -5.188 0.000 2.006) 5.562 1.292 ( 5.188 0.000 2.006) 5.562 1.769 ( -15.178 0.000 17.388) 23.080 1.769 ( 15.178 0.000 17.388) 23.080 2.620 ( -9.822 0.000 2.080) 10.040 2.620 ( 9.822 0.000 2.080) 10.040 3.694 ( -20.239 0.000 -7.030) 21.425 3.694 ( 20.239 0.000 -7.030) 21.425 4.477 ( -15.829 0.000 -4.277) 16.397 4.477 ( 15.829 0.000 -4.277) 16.397 4.782 ( -0.645 0.000 10.067) 10.088 4.782 ( 0.645 0.000 10.067) 10.088 6.718 ( -0.064 0.000 4.279) 4.280 6.718 ( 0.064 0.000 4.279) 4.280 7.023 ( -1.532 0.000 0.973) 1.815 7.023 ( 1.532 0.000 0.973) 1.815 8.671 ( -14.349 0.000 -11.109) 18.146 8.671 ( 14.349 0.000 -11.109) 18.146 ======================= Grid point 90 (31/175) ======================= q-point: ( 0.00 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 0.000 16.235 14.821) 21.983 0.798 ( 0.000 27.580 9.343) 29.119 1.023 ( 0.000 12.586 18.699) 22.540 1.594 ( 0.000 14.641 21.553) 26.055 2.409 ( 0.000 22.070 -11.244) 24.769 2.419 ( 0.000 -3.584 24.237) 24.500 2.662 ( 0.000 2.599 -4.469) 5.170 3.139 ( 0.000 -0.633 -2.454) 2.535 4.647 ( 0.000 0.121 1.606) 1.611 4.705 ( 0.000 0.162 2.165) 2.171 5.767 ( 0.000 -19.451 -7.251) 20.758 6.023 ( 0.000 -21.425 -2.390) 21.558 6.718 ( 0.000 12.197 -2.515) 12.454 6.738 ( 0.000 0.878 2.904) 3.034 6.972 ( 0.000 -7.496 5.789) 9.471 7.090 ( 0.000 -1.319 -3.806) 4.028 7.558 ( 0.000 16.639 -5.092) 17.401 9.327 ( 0.000 -9.862 -1.916) 10.046 ======================= Grid point 91 (32/175) ======================= q-point: ( 0.12 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 8.248 5.982 16.005) 18.973 0.931 ( 11.493 12.164 19.723) 25.866 1.165 ( 8.424 11.969 6.120) 15.864 1.714 ( 10.109 13.000 16.374) 23.222 2.254 ( -2.273 8.205 -1.766) 8.695 2.380 ( -3.706 -2.690 23.318) 23.764 2.961 ( 9.702 -0.634 -6.558) 11.727 3.198 ( 10.741 9.263 -6.148) 15.459 4.649 ( 0.066 -0.502 1.472) 1.556 4.703 ( -0.628 -0.520 1.844) 2.016 5.375 ( -24.394 -22.593 -5.654) 33.727 6.355 ( 17.526 -15.736 -3.660) 23.836 6.488 ( -18.499 17.763 -3.090) 25.832 6.752 ( 0.107 0.697 4.432) 4.487 6.906 ( -2.890 -2.701 14.002) 14.550 7.121 ( 0.335 2.882 -6.983) 7.562 7.665 ( 9.831 6.591 -5.807) 13.184 9.225 ( -8.062 -8.380 -4.397) 12.433 ======================= Grid point 92 (33/175) ======================= q-point: ( 0.25 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 17.491 -2.371 9.684) 20.133 1.213 ( 14.386 4.368 17.990) 23.445 1.322 ( 7.886 7.673 2.483) 11.280 1.916 ( 10.888 -0.211 9.866) 14.695 2.236 ( -6.954 -2.652 19.424) 20.801 2.404 ( 11.317 -0.757 -0.326) 11.347 2.975 ( -3.092 -6.619 -0.453) 7.319 3.557 ( 19.526 18.147 -7.167) 27.603 4.592 ( -9.581 -9.832 -5.766) 14.890 4.685 ( 0.032 0.368 2.461) 2.488 4.929 ( -15.600 -14.731 5.225) 22.083 6.050 ( -24.285 25.363 -2.724) 35.220 6.612 ( 7.555 -6.973 -2.739) 10.640 6.752 ( -0.201 0.082 4.936) 4.940 6.886 ( 1.426 -1.063 13.211) 13.330 7.111 ( -0.941 5.851 -5.343) 7.979 7.919 ( 14.657 -6.462 -7.772) 17.805 9.042 ( -10.039 -9.579 -8.536) 16.291 ======================= Grid point 93 (34/175) ======================= q-point: ( 0.38 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 9.925 3.740 5.288) 11.852 1.423 ( 0.405 6.935 1.384) 7.083 1.489 ( 14.135 3.584 14.927) 20.867 2.037 ( -11.069 -1.462 19.715) 22.657 2.245 ( 19.080 -10.424 8.321) 23.280 2.643 ( 7.267 -6.693 -5.800) 11.456 2.943 ( 4.628 -14.824 1.502) 15.602 3.742 ( -10.658 -13.917 -7.564) 19.091 4.441 ( 7.899 10.688 -5.672) 14.449 4.696 ( 0.573 0.845 2.737) 2.921 4.794 ( -1.049 -0.177 10.279) 10.334 5.520 ( -27.712 29.430 -1.468) 40.450 6.692 ( 1.761 -1.658 2.131) 3.223 6.739 ( -1.000 0.320 5.421) 5.522 6.955 ( 4.269 -1.227 5.091) 6.756 7.083 ( -1.900 3.869 -2.617) 5.043 8.232 ( 15.847 -12.119 -9.414) 22.060 8.816 ( -12.383 -11.570 -10.308) 19.836 ======================= Grid point 94 (35/175) ======================= q-point: (-0.50 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -5.655 6.467 2.171) 8.861 1.361 ( 5.655 6.467 2.171) 8.861 1.779 ( -14.004 0.974 17.283) 22.266 1.779 ( 14.004 0.974 17.283) 22.266 2.571 ( -11.280 -5.287 2.272) 12.664 2.571 ( 11.280 -5.287 2.272) 12.664 3.295 ( -25.303 -29.915 -4.363) 39.423 3.295 ( 25.303 -29.915 -4.363) 39.423 4.681 ( -4.027 5.221 -0.970) 6.664 4.681 ( 4.027 5.221 -0.970) 6.664 4.974 ( -23.424 24.975 4.324) 34.512 4.974 ( 23.424 24.975 4.324) 34.512 6.717 ( -1.093 -0.063 4.489) 4.620 6.717 ( 1.093 -0.063 4.489) 4.620 7.032 ( -3.224 0.824 0.431) 3.355 7.032 ( 3.224 0.824 0.431) 3.355 8.543 ( -14.632 -12.862 -10.355) 22.062 8.543 ( 14.632 -12.862 -10.355) 22.062 ======================= Grid point 99 (36/175) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 0.000 20.686 10.262) 23.091 1.279 ( 0.000 13.516 3.409) 13.940 1.283 ( 0.000 19.954 2.969) 20.173 1.922 ( 0.000 16.565 17.345) 23.985 2.314 ( 0.000 -7.186 24.431) 25.466 2.695 ( 0.000 -1.004 -3.178) 3.333 2.847 ( 0.000 24.429 -2.767) 24.585 3.191 ( 0.000 8.353 -7.756) 11.398 4.639 ( 0.000 -1.102 0.195) 1.119 4.711 ( 0.000 0.448 2.837) 2.872 5.413 ( 0.000 -18.451 -12.283) 22.166 5.532 ( 0.000 -27.726 -0.079) 27.726 6.742 ( 0.000 -0.328 4.203) 4.215 6.798 ( 0.000 -3.413 -0.645) 3.473 6.916 ( 0.000 3.039 11.573) 11.966 7.064 ( 0.000 -1.369 -1.817) 2.275 7.923 ( 0.000 19.666 -7.580) 21.076 9.138 ( 0.000 -10.139 -5.781) 11.671 ======================= Grid point 100 (37/175) ======================= q-point: ( 0.12 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -7.272 22.926 6.588) 24.938 1.210 ( 3.470 14.460 14.048) 20.457 1.420 ( 5.604 13.750 3.112) 15.170 1.969 ( 2.999 11.279 10.864) 15.945 2.287 ( -3.223 -5.049 22.673) 23.451 2.412 ( -11.539 6.566 0.207) 13.278 2.910 ( -1.211 -3.144 -3.134) 4.601 3.500 ( 21.463 18.988 -7.862) 29.716 4.601 ( -5.824 -5.409 -4.477) 9.123 4.702 ( -0.790 0.456 2.286) 2.461 4.965 ( -18.808 -17.156 2.004) 25.536 6.012 ( 24.495 -19.451 -6.246) 31.896 6.704 ( -5.538 3.427 -0.729) 6.553 6.759 ( -1.443 -0.002 4.331) 4.565 6.893 ( -1.906 2.507 13.295) 13.663 7.121 ( 4.265 -1.895 -5.274) 7.042 7.869 ( -4.541 13.927 -7.170) 16.309 9.034 ( -9.381 -11.083 -6.009) 15.714 ======================= Grid point 101 (38/175) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 9.121 6.265 10.096) 14.979 1.362 ( 10.090 9.567 16.031) 21.221 1.528 ( 5.606 12.729 4.367) 14.578 1.967 ( -2.684 3.782 5.224) 6.986 2.171 ( -6.544 -3.305 17.222) 18.718 2.372 ( 4.562 -2.402 3.420) 6.187 2.844 ( -4.749 -6.874 -2.011) 8.594 3.692 ( -11.110 -12.816 -8.645) 19.037 4.504 ( 7.866 11.239 -7.392) 15.583 4.697 ( 0.319 0.767 3.256) 3.360 4.805 ( -0.563 -0.477 10.870) 10.895 6.394 ( 5.463 -2.082 -7.182) 9.261 6.533 ( -4.607 8.357 -2.019) 9.754 6.746 ( -0.303 -0.540 5.897) 5.930 6.869 ( 0.293 0.115 14.096) 14.100 7.193 ( 1.912 1.619 -8.326) 8.694 7.799 ( -0.342 -3.405 -6.128) 7.019 8.797 ( -13.447 -14.918 -7.070) 21.292 ======================= Grid point 102 (39/175) ======================= q-point: ( 0.38 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 16.861 -2.856 6.593) 18.328 1.583 ( 11.248 5.673 14.601) 19.285 1.609 ( -0.368 11.444 2.501) 11.720 1.975 ( 1.119 -5.720 15.949) 16.980 2.044 ( 0.767 -5.759 10.062) 11.619 2.499 ( 6.266 -7.061 -3.807) 10.179 2.727 ( -6.551 -9.102 1.918) 11.377 3.216 ( -28.325 -31.997 -4.910) 43.014 4.704 ( 1.628 2.768 1.767) 3.665 4.712 ( 1.544 1.437 1.985) 2.897 5.008 ( 23.865 27.329 3.152) 36.419 6.079 ( -23.410 26.910 -4.013) 35.893 6.657 ( 4.894 -2.297 0.048) 5.406 6.738 ( -0.714 -0.421 5.981) 6.038 6.927 ( 5.343 -1.455 7.439) 9.273 7.167 ( -4.284 4.643 -5.928) 8.664 7.912 ( 11.074 -19.633 -7.117) 23.637 8.506 ( -15.244 -19.588 -8.117) 26.114 ======================= Grid point 103 (40/175) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -9.607 5.456 3.051) 11.462 1.496 ( 9.607 5.456 3.051) 11.462 1.808 ( -10.743 2.007 16.599) 19.874 1.808 ( 10.743 2.007 16.599) 19.874 2.385 ( -19.940 -14.661 3.571) 25.006 2.385 ( 19.940 -14.661 3.571) 25.006 2.759 ( -13.143 -21.207 -2.436) 25.068 2.759 ( 13.143 -21.207 -2.436) 25.068 4.717 ( -0.394 0.679 3.511) 3.598 4.717 ( 0.394 0.679 3.511) 3.598 5.553 ( -27.707 31.230 -2.148) 41.804 5.553 ( 27.707 31.230 -2.148) 41.804 6.715 ( -1.642 -0.320 4.723) 5.010 6.715 ( 1.642 -0.320 4.723) 5.010 7.052 ( -6.434 1.299 -0.575) 6.589 7.052 ( 6.434 1.299 -0.575) 6.589 8.192 ( -15.453 -22.413 -8.260) 28.449 8.192 ( 15.453 -22.413 -8.260) 28.449 ======================= Grid point 108 (41/175) ======================= q-point: ( 0.00 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 14.110 7.685) 16.067 1.536 ( 0.000 6.173 -0.175) 6.176 1.560 ( 0.000 15.836 3.041) 16.125 2.136 ( 0.000 -11.241 22.660) 25.295 2.200 ( 0.000 12.231 9.568) 15.529 2.599 ( 0.000 -8.014 -1.247) 8.111 3.362 ( 0.000 26.698 -0.003) 26.698 3.480 ( 0.000 18.739 -13.013) 22.814 4.594 ( 0.000 -3.866 -5.524) 6.742 4.721 ( 0.000 0.059 2.099) 2.100 4.988 ( 0.000 -26.145 4.716) 26.567 5.046 ( 0.000 -17.654 -3.383) 17.975 6.732 ( 0.000 -0.612 4.275) 4.318 6.739 ( 0.000 -1.844 3.926) 4.337 6.973 ( 0.000 2.249 5.963) 6.373 7.037 ( 0.000 -1.441 0.376) 1.489 8.298 ( 0.000 18.530 -8.538) 20.402 8.916 ( 0.000 -12.832 -7.934) 15.086 ======================= Grid point 109 (42/175) ======================= q-point: ( 0.12 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -3.430 18.402 5.613) 19.542 1.461 ( -0.435 11.004 2.250) 11.240 1.652 ( 5.110 9.399 4.812) 11.731 2.068 ( -4.796 -5.310 18.395) 19.738 2.238 ( 1.820 4.721 11.836) 12.872 2.490 ( -10.894 -1.189 0.864) 10.993 2.954 ( -16.969 11.460 -4.139) 20.891 3.699 ( -7.753 -6.591 -9.962) 14.241 4.540 ( 5.747 6.686 -7.617) 11.651 4.712 ( -0.332 -0.010 2.483) 2.505 4.801 ( 0.776 0.455 11.109) 11.145 5.579 ( 28.884 -24.949 -5.791) 38.604 6.718 ( -0.892 -0.047 3.497) 3.609 6.743 ( -0.048 -1.154 5.077) 5.207 6.963 ( -0.990 3.416 6.020) 6.992 7.073 ( 3.263 -2.699 -1.761) 4.586 8.177 ( -11.625 16.810 -7.977) 21.939 8.793 ( -11.665 -13.759 -7.388) 19.493 ======================= Grid point 110 (43/175) ======================= q-point: ( 0.25 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -7.344 21.442 3.762) 22.975 1.545 ( 6.480 8.197 8.876) 13.710 1.759 ( 5.579 8.841 7.588) 12.918 1.961 ( -6.037 -5.455 14.489) 16.618 2.176 ( -10.407 4.679 7.808) 13.827 2.323 ( 0.130 -2.153 5.982) 6.359 2.726 ( -8.030 -4.021 -4.200) 9.915 3.231 ( -30.318 -27.435 -5.155) 41.212 4.699 ( 2.445 1.630 1.668) 3.379 4.717 ( 0.650 0.616 3.125) 3.251 5.060 ( 24.822 27.899 1.194) 37.362 6.130 ( 24.743 -20.446 -7.175) 32.890 6.688 ( -2.906 3.312 1.254) 4.581 6.736 ( -0.527 -0.552 5.851) 5.901 6.931 ( -1.995 5.914 8.056) 10.191 7.158 ( 5.031 -4.639 -5.884) 9.025 7.865 ( -17.856 10.196 -5.872) 21.384 8.480 ( -18.358 -17.273 -6.469) 26.024 ======================= Grid point 111 (44/175) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 7.196 4.533 6.318) 10.595 1.682 ( 5.128 2.048 12.280) 13.464 1.787 ( -8.484 1.086 5.496) 10.167 1.904 ( 7.324 1.056 9.093) 11.723 1.992 ( -7.110 0.977 15.922) 17.465 2.376 ( 4.088 -6.020 0.423) 7.289 2.541 ( -15.852 -10.940 2.002) 19.364 2.664 ( -18.603 -19.712 -4.162) 27.422 4.718 ( 0.509 0.436 4.173) 4.226 4.726 ( 0.193 0.098 4.055) 4.061 5.610 ( 27.785 31.677 -3.235) 42.260 6.504 ( -0.992 7.522 -7.660) 10.781 6.569 ( 1.684 -1.644 -1.291) 2.685 6.725 ( -0.671 -0.787 5.842) 5.932 6.929 ( 3.609 3.528 9.979) 11.182 7.252 ( 0.762 1.523 -9.691) 9.840 7.557 ( -7.106 -11.456 -1.403) 13.554 8.086 ( -19.932 -22.592 -5.931) 30.706 ======================= Grid point 112 (45/175) ======================= q-point: (-0.50 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -16.755 -8.874 3.699) 19.317 1.471 ( 16.755 -8.874 3.699) 19.317 1.849 ( -6.857 1.269 17.907) 19.217 1.849 ( 6.857 1.269 17.907) 19.217 2.141 ( -16.137 -4.076 5.891) 17.656 2.141 ( 16.137 -4.076 5.891) 17.656 2.482 ( -6.119 -9.894 -2.795) 11.964 2.482 ( 6.119 -9.894 -2.795) 11.964 4.726 ( -0.221 0.263 4.322) 4.335 4.726 ( 0.221 0.263 4.322) 4.335 6.142 ( -23.928 28.134 -4.742) 37.236 6.142 ( 23.928 28.134 -4.742) 37.236 6.696 ( -2.898 -2.183 3.174) 4.821 6.696 ( 2.898 -2.183 3.174) 4.821 7.093 ( -11.020 3.667 -0.426) 11.622 7.093 ( 11.020 3.667 -0.426) 11.622 7.709 ( -16.249 -25.869 -4.980) 30.952 7.709 ( 16.249 -25.869 -4.980) 30.952 ======================= Grid point 117 (46/175) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.000 -4.601 0.320) 4.612 1.546 ( 0.000 4.601 0.320) 4.612 1.875 ( 0.000 -15.356 15.443) 21.778 1.875 ( 0.000 15.356 15.443) 21.778 2.416 ( 0.000 -10.272 2.986) 10.697 2.416 ( 0.000 10.272 2.986) 10.697 3.717 ( 0.000 -2.462 -9.846) 10.149 3.717 ( 0.000 2.462 -9.846) 10.149 4.558 ( 0.000 -6.924 -5.740) 8.994 4.558 ( 0.000 6.924 -5.740) 8.994 4.815 ( 0.000 -5.323 9.052) 10.501 4.815 ( 0.000 5.323 9.052) 10.501 6.724 ( 0.000 -0.025 4.139) 4.139 6.724 ( 0.000 0.025 4.139) 4.139 7.008 ( 0.000 -1.558 2.977) 3.359 7.008 ( 0.000 1.558 2.977) 3.359 8.636 ( 0.000 -15.947 -8.653) 18.144 8.636 ( 0.000 15.947 -8.653) 18.144 ======================= Grid point 119 (47/175) ======================= q-point: ( 0.12 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 1.662 -2.653 0.912) 3.261 1.566 ( 1.662 2.653 0.912) 3.261 1.863 ( -1.108 -12.920 14.078) 19.140 1.863 ( -1.108 12.920 14.078) 19.140 2.382 ( -3.340 -7.846 4.110) 9.466 2.382 ( -3.340 7.846 4.110) 9.466 3.333 ( -28.180 -23.789 -6.021) 37.367 3.333 ( -28.180 23.789 -6.021) 37.367 4.683 ( 3.215 -3.092 0.651) 4.508 4.683 ( 3.215 3.092 0.651) 4.508 5.072 ( 25.291 -25.036 -0.032) 35.587 5.072 ( 25.291 25.036 -0.032) 35.587 6.724 ( -0.005 -0.707 4.556) 4.611 6.724 ( -0.005 0.707 4.556) 4.611 7.021 ( 1.163 -2.698 1.853) 3.474 7.021 ( 1.163 2.698 1.853) 3.474 8.501 ( -12.950 -16.075 -8.002) 22.139 8.501 ( -12.950 16.075 -8.002) 22.139 ======================= Grid point 121 (48/175) ======================= q-point: ( 0.25 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -1.654 -9.845 1.875) 10.158 1.580 ( -1.654 9.845 1.875) 10.158 1.840 ( -0.744 -3.088 11.545) 11.974 1.840 ( -0.744 3.088 11.545) 11.974 2.282 ( -6.329 -3.686 8.498) 11.218 2.282 ( -6.329 3.686 8.498) 11.218 2.792 ( -22.705 -13.922 -3.453) 26.856 2.792 ( -22.705 13.922 -3.453) 26.856 4.714 ( 0.771 -0.484 3.797) 3.905 4.714 ( 0.771 0.484 3.797) 3.905 5.638 ( 28.539 -28.948 -4.735) 40.925 5.638 ( 28.539 28.948 -4.735) 40.925 6.721 ( -0.410 -1.007 4.980) 5.098 6.721 ( -0.410 1.007 4.980) 5.098 7.050 ( 1.666 -5.944 -0.135) 6.175 7.050 ( 1.666 5.944 -0.135) 6.175 8.142 ( -21.589 -16.786 -6.286) 28.060 8.142 ( -21.589 16.786 -6.286) 28.060 ======================= Grid point 123 (49/175) ======================= q-point: ( 0.38 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -9.428 -18.925 2.435) 21.283 1.456 ( -9.428 18.925 2.435) 21.283 1.846 ( 0.887 -5.225 15.612) 16.487 1.846 ( 0.887 5.225 15.612) 16.487 2.174 ( -2.793 -12.729 10.959) 17.027 2.174 ( -2.793 12.729 10.959) 17.027 2.467 ( -10.109 -4.395 -4.979) 12.095 2.467 ( -10.109 4.395 -4.979) 12.095 4.725 ( 0.349 -0.221 4.397) 4.416 4.725 ( 0.349 0.221 4.397) 4.416 6.183 ( 24.539 -25.547 -5.882) 35.908 6.183 ( 24.539 25.547 -5.882) 35.908 6.697 ( -2.451 -2.881 3.180) 4.942 6.697 ( -2.451 2.881 3.180) 4.942 7.098 ( 3.841 -11.834 -0.480) 12.451 7.098 ( 3.841 11.834 -0.480) 12.451 7.674 ( -23.473 -17.801 -3.800) 29.703 7.674 ( -23.473 17.801 -3.800) 29.703 ======================= Grid point 125 (50/175) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -0.000 0.000 4.612) 4.612 1.332 ( 0.000 0.000 4.612) 4.612 1.855 ( -0.000 -0.000 20.066) 20.066 1.855 ( 0.000 -0.000 20.066) 20.066 2.162 ( -0.000 -0.000 8.686) 8.686 2.162 ( 0.000 -0.000 8.686) 8.686 2.360 ( -0.000 0.000 -6.330) 6.330 2.360 ( 0.000 0.000 -6.330) 6.330 4.728 ( -0.000 -0.000 4.512) 4.512 4.728 ( 0.000 -0.000 4.512) 4.512 6.560 ( -0.000 0.000 -0.583) 0.583 6.560 ( 0.000 0.000 -0.583) 0.583 6.580 ( -0.000 -0.000 -5.635) 5.635 6.580 ( 0.000 -0.000 -5.635) 5.635 7.257 ( -0.000 -0.000 9.508) 9.508 7.257 ( 0.000 -0.000 9.508) 9.508 7.277 ( -0.000 0.000 -10.343) 10.343 7.277 ( 0.000 0.000 -10.343) 10.343 ======================= Grid point 162 (51/175) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 0.000 0.000 21.653) 21.653 0.936 ( 0.000 0.000 23.233) 23.233 1.270 ( 0.000 0.000 12.533) 12.533 1.996 ( 0.000 0.000 -4.665) 4.665 2.156 ( 0.000 0.000 43.483) 43.483 2.510 ( 0.000 0.000 -7.304) 7.304 2.910 ( 0.000 0.000 8.145) 8.145 3.280 ( 0.000 0.000 24.092) 24.092 4.664 ( 0.000 0.000 -0.366) 0.366 4.726 ( 0.000 0.000 -0.719) 0.719 6.106 ( 0.000 0.000 -2.112) 2.112 6.197 ( 0.000 0.000 -4.354) 4.354 6.372 ( 0.000 0.000 -4.027) 4.027 6.701 ( 0.000 0.000 -3.102) 3.102 6.885 ( 0.000 0.000 -9.988) 9.988 6.962 ( 0.000 0.000 -7.956) 7.956 7.341 ( 0.000 0.000 -0.073) 0.073 9.338 ( 0.000 0.000 -8.944) 8.944 ======================= Grid point 163 (52/175) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 9.739 0.000 18.449) 20.862 1.118 ( 14.648 0.000 16.865) 22.338 1.297 ( 2.573 0.000 10.936) 11.234 2.046 ( 5.808 0.000 -5.070) 7.709 2.250 ( 8.627 0.000 39.630) 40.559 2.697 ( 16.442 0.000 -9.890) 19.187 2.845 ( -6.364 0.000 9.129) 11.129 3.262 ( -1.588 0.000 21.650) 21.708 4.679 ( 1.189 0.000 0.109) 1.194 4.729 ( -0.484 0.000 -1.225) 1.318 5.683 ( -23.758 0.000 -0.319) 23.760 6.108 ( -20.438 0.000 -3.520) 20.739 6.468 ( 10.536 0.000 -6.563) 12.412 6.753 ( 1.457 0.000 -0.135) 1.463 6.935 ( 4.192 0.000 -6.051) 7.362 7.019 ( 4.558 0.000 -3.029) 5.472 7.474 ( 11.985 0.000 -6.110) 13.452 9.197 ( -12.042 0.000 -8.040) 14.479 ======================= Grid point 164 (53/175) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 10.695 0.000 14.892) 18.335 1.370 ( 7.812 0.000 8.909) 11.849 1.386 ( 7.880 0.000 6.661) 10.318 2.273 ( 16.514 0.000 -6.552) 17.766 2.460 ( 10.977 0.000 29.492) 31.469 2.664 ( -10.997 0.000 11.029) 15.575 3.094 ( 21.633 0.000 -8.671) 23.306 3.229 ( -1.168 0.000 16.798) 16.838 4.657 ( -8.165 0.000 -3.664) 8.949 4.697 ( 0.120 0.000 -0.001) 0.120 5.255 ( -16.808 0.000 3.600) 17.189 5.651 ( -23.658 0.000 1.333) 23.695 6.617 ( 5.020 0.000 -7.778) 9.257 6.758 ( -0.403 0.000 -0.838) 0.930 7.018 ( 3.698 0.000 1.198) 3.888 7.099 ( 2.812 0.000 5.185) 5.898 7.764 ( 15.591 0.000 -13.172) 20.410 8.926 ( -13.806 0.000 -10.863) 17.568 ======================= Grid point 165 (54/175) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 3.929 0.000 10.780) 11.474 1.433 ( -0.432 0.000 6.144) 6.160 1.664 ( 17.559 0.000 5.138) 18.296 2.362 ( -14.217 0.000 3.939) 14.753 2.658 ( 8.172 0.000 20.021) 21.625 2.666 ( 13.407 0.000 3.915) 13.967 3.265 ( 7.123 0.000 7.231) 10.150 3.510 ( 16.395 0.000 -8.876) 18.644 4.403 ( -13.043 0.000 -3.856) 13.601 4.646 ( -6.795 0.000 -3.080) 7.461 5.044 ( -5.007 0.000 9.205) 10.478 5.210 ( -17.697 0.000 9.561) 20.114 6.691 ( 2.534 0.000 -6.316) 6.805 6.746 ( -0.721 0.000 -2.059) 2.182 7.081 ( 2.579 0.000 5.520) 6.093 7.129 ( 0.378 0.000 8.845) 8.853 8.078 ( 15.244 0.000 -16.595) 22.534 8.652 ( -13.491 0.000 -15.169) 20.300 ======================= Grid point 166 (55/175) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -3.007 0.000 7.338) 7.931 1.392 ( 3.007 0.000 7.338) 7.931 2.029 ( -17.847 0.000 5.459) 18.663 2.029 ( 17.847 0.000 5.459) 18.663 2.771 ( -2.072 0.000 13.179) 13.341 2.771 ( 2.072 0.000 13.179) 13.341 3.531 ( -13.858 0.000 -8.855) 16.446 3.531 ( 13.858 0.000 -8.855) 16.446 4.402 ( -13.175 0.000 -1.503) 13.261 4.402 ( 13.175 0.000 -1.503) 13.261 5.016 ( -2.530 0.000 12.220) 12.479 5.016 ( 2.530 0.000 12.220) 12.479 6.727 ( -1.243 0.000 -3.932) 4.124 6.727 ( 1.243 0.000 -3.932) 4.124 7.120 ( -1.227 0.000 8.198) 8.290 7.120 ( 1.227 0.000 8.198) 8.290 8.374 ( -14.124 0.000 -17.232) 22.280 8.374 ( 14.124 0.000 -17.232) 22.280 ======================= Grid point 171 (56/175) ======================= q-point: ( 0.00 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 0.000 5.979 18.453) 19.397 1.059 ( 0.000 17.888 15.817) 23.878 1.294 ( 0.000 2.815 10.700) 11.064 2.068 ( 0.000 7.940 6.887) 10.510 2.432 ( 0.000 23.382 26.248) 35.152 2.534 ( 0.000 2.569 -7.550) 7.975 2.900 ( 0.000 -0.885 8.782) 8.826 3.199 ( 0.000 -7.975 20.275) 21.787 4.664 ( 0.000 -0.433 -0.764) 0.878 4.733 ( 0.000 0.601 -0.322) 0.682 5.697 ( 0.000 -25.201 -1.318) 25.235 5.970 ( 0.000 -18.666 -2.315) 18.809 6.604 ( 0.000 8.120 -8.135) 11.494 6.796 ( 0.000 4.416 1.959) 4.831 6.959 ( 0.000 7.515 -4.045) 8.535 6.978 ( 0.000 2.401 -7.378) 7.758 7.440 ( 0.000 10.196 -5.278) 11.481 9.229 ( 0.000 -9.985 -7.553) 12.520 ======================= Grid point 172 (57/175) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 5.684 2.167 18.921) 19.875 1.228 ( 11.572 11.622 12.552) 20.653 1.332 ( 3.114 3.892 9.344) 10.590 2.050 ( -0.304 3.475 2.902) 4.538 2.397 ( 2.620 8.550 23.591) 25.229 2.778 ( 4.530 3.088 0.356) 5.494 2.894 ( 8.894 9.629 7.150) 14.931 3.196 ( 0.656 -5.566 14.717) 15.748 4.659 ( -1.839 -3.260 -1.056) 3.889 4.726 ( -0.722 0.122 -0.290) 0.788 5.351 ( -19.693 -20.454 2.514) 28.504 6.270 ( 15.746 -15.779 -4.660) 22.774 6.401 ( -16.193 16.728 -5.578) 23.940 6.849 ( 1.277 4.172 4.298) 6.124 6.941 ( 1.102 1.739 -8.833) 9.070 7.038 ( 3.795 2.394 -0.752) 4.550 7.509 ( 6.548 4.099 -8.225) 11.284 9.108 ( -10.772 -8.562 -7.383) 15.615 ======================= Grid point 173 (58/175) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 13.314 -1.482 15.207) 20.266 1.405 ( 4.561 4.500 5.988) 8.770 1.456 ( 9.355 7.632 7.365) 14.143 2.134 ( 10.304 -7.502 1.832) 12.876 2.506 ( 6.839 1.594 20.242) 21.426 2.640 ( -10.971 -1.806 9.045) 14.333 3.074 ( 0.549 -6.371 15.250) 16.537 3.386 ( 17.705 15.102 -8.223) 24.681 4.497 ( -13.378 -12.858 -2.208) 18.686 4.729 ( 0.589 1.524 0.705) 1.780 5.075 ( -6.910 -7.083 8.394) 12.976 5.995 ( -22.479 22.844 -2.395) 32.139 6.524 ( 8.995 -6.928 -5.862) 12.777 6.831 ( -1.851 4.773 0.216) 5.124 7.000 ( 3.510 -1.569 -2.711) 4.705 7.105 ( 2.335 0.521 7.016) 7.412 7.697 ( 11.853 -5.934 -13.563) 18.965 8.850 ( -13.821 -7.617 -9.689) 18.518 ======================= Grid point 174 (59/175) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 4.849 5.063 11.216) 13.227 1.491 ( 0.769 5.588 5.085) 7.594 1.674 ( 15.804 1.224 3.334) 16.199 2.340 ( -10.074 -2.951 1.427) 10.593 2.489 ( 13.510 -13.923 7.501) 20.800 2.643 ( 5.918 -2.218 16.405) 17.581 3.067 ( 1.230 -11.841 12.709) 17.414 3.568 ( -6.384 -8.600 -8.936) 13.949 4.352 ( 5.721 7.162 -1.370) 9.268 4.722 ( -1.998 3.568 -1.143) 4.247 5.022 ( 0.834 1.874 11.387) 11.570 5.524 ( -23.053 23.992 2.580) 33.372 6.658 ( 4.813 -2.163 -5.081) 7.325 6.789 ( -2.323 3.060 -2.169) 4.412 7.064 ( 2.725 -1.725 2.750) 4.238 7.126 ( -0.095 -0.435 9.203) 9.214 7.970 ( 14.626 -10.522 -15.928) 24.049 8.565 ( -14.356 -8.737 -13.240) 21.395 ======================= Grid point 175 (60/175) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -2.983 6.363 6.880) 9.835 1.458 ( 2.983 6.363 6.880) 9.835 2.024 ( -17.452 -0.705 4.340) 17.997 2.024 ( 17.452 -0.705 4.340) 17.997 2.704 ( -2.041 -7.397 9.290) 12.049 2.704 ( 2.041 -7.397 9.290) 12.049 3.251 ( -17.583 -21.171 2.586) 27.641 3.251 ( 17.583 -21.171 2.586) 27.641 4.599 ( -11.519 12.306 -5.580) 17.756 4.599 ( 11.519 12.306 -5.580) 17.756 5.140 ( -12.630 13.973 10.656) 21.641 5.140 ( 12.630 13.973 10.656) 21.641 6.735 ( -3.080 0.774 -3.630) 4.823 6.735 ( 3.080 0.774 -3.630) 4.823 7.108 ( -1.607 -1.282 6.907) 7.207 7.108 ( 1.607 -1.282 6.907) 7.207 8.270 ( -14.850 -10.406 -15.545) 23.884 8.270 ( 14.850 -10.406 -15.545) 23.884 ======================= Grid point 180 (61/175) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 0.000 17.784 9.066) 19.962 1.380 ( 0.000 5.645 6.927) 8.936 1.406 ( 0.000 14.969 9.042) 17.488 2.253 ( 0.000 9.828 8.654) 13.095 2.598 ( 0.000 2.478 -6.118) 6.601 2.875 ( 0.000 -4.272 22.411) 22.815 2.944 ( 0.000 27.301 17.294) 32.318 3.019 ( 0.000 -5.345 -2.985) 6.123 4.616 ( 0.000 -5.513 -2.985) 6.269 4.742 ( 0.000 -0.091 -0.374) 0.385 5.275 ( 0.000 -16.925 -1.759) 17.016 5.567 ( 0.000 -21.650 4.057) 22.027 6.672 ( 0.000 1.099 -8.675) 8.744 6.811 ( 0.000 -1.557 0.792) 1.747 7.047 ( 0.000 3.620 1.401) 3.881 7.100 ( 0.000 5.306 4.147) 6.734 7.715 ( 0.000 16.896 -12.328) 20.916 8.995 ( 0.000 -13.396 -8.167) 15.689 ======================= Grid point 181 (62/175) ======================= q-point: ( 0.12 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -3.942 14.129 11.198) 18.454 1.412 ( 4.324 6.470 7.872) 11.069 1.522 ( 7.570 13.533 6.691) 16.889 2.167 ( -6.864 7.513 1.525) 10.290 2.533 ( -2.446 6.062 13.885) 15.347 2.773 ( -6.647 -1.248 10.324) 12.342 2.915 ( -1.881 -11.332 16.278) 19.923 3.331 ( 19.304 18.632 -6.040) 27.500 4.509 ( -10.674 -10.995 -2.582) 15.540 4.738 ( 0.360 0.780 0.463) 0.976 5.074 ( -7.062 -7.243 7.212) 12.423 5.919 ( 21.862 -19.793 -2.807) 29.624 6.615 ( -5.543 5.780 -6.983) 10.625 6.847 ( 2.743 -2.363 1.642) 3.975 7.016 ( -2.393 4.197 -2.383) 5.387 7.108 ( 0.542 3.680 6.641) 7.612 7.661 ( -4.433 11.877 -12.896) 18.084 8.892 ( -9.561 -13.011 -7.713) 17.894 ======================= Grid point 182 (63/175) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 8.439 1.745 12.694) 15.343 1.518 ( 5.484 6.533 4.986) 9.880 1.679 ( 6.988 13.364 5.628) 16.097 2.064 ( -1.275 -0.458 0.347) 1.399 2.523 ( -0.464 0.580 18.878) 18.893 2.603 ( -8.968 -1.895 10.863) 14.214 2.869 ( -2.571 -13.604 9.263) 16.657 3.537 ( -4.396 -5.313 -4.487) 8.228 4.386 ( 4.989 6.988 -2.190) 8.861 4.757 ( 1.139 1.376 1.736) 2.491 5.035 ( 1.883 2.033 10.892) 11.239 6.273 ( 6.371 -4.744 -5.047) 9.411 6.463 ( -4.327 8.881 -5.264) 11.194 6.886 ( -0.016 -0.367 7.034) 7.044 6.985 ( 0.334 1.199 -10.847) 10.918 7.118 ( 0.319 0.777 10.103) 10.138 7.599 ( 0.150 -1.816 -13.678) 13.799 8.641 ( -14.635 -13.534 -7.637) 21.347 ======================= Grid point 183 (64/175) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 13.356 -3.306 11.305) 17.808 1.629 ( 4.738 8.136 1.372) 9.515 1.751 ( 2.586 7.359 2.420) 8.167 2.183 ( 10.976 -9.311 -0.706) 14.410 2.323 ( -13.224 -5.058 7.665) 16.100 2.579 ( 0.295 -4.685 15.015) 15.732 2.824 ( -0.842 -13.081 9.701) 16.307 3.240 ( -19.299 -18.479 11.807) 29.212 4.619 ( 11.536 13.209 -6.776) 18.801 4.773 ( 0.178 1.988 1.599) 2.557 5.164 ( 12.565 14.255 10.277) 21.603 6.005 ( -21.488 23.798 -2.767) 32.183 6.609 ( 8.763 -3.467 -4.711) 10.535 6.843 ( -3.568 2.086 1.390) 4.360 7.022 ( 2.480 -2.132 -4.905) 5.895 7.110 ( -1.326 -1.325 8.189) 8.401 7.711 ( 10.774 -14.255 -12.082) 21.570 8.323 ( -16.449 -15.646 -8.636) 24.288 ======================= Grid point 184 (65/175) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -5.394 6.815 6.889) 11.091 1.603 ( 5.394 6.815 6.889) 11.091 1.980 ( -16.673 -4.365 -0.432) 17.240 1.980 ( 16.673 -4.365 -0.432) 17.240 2.472 ( -11.517 -14.318 0.075) 18.376 2.472 ( 11.517 -14.318 0.075) 18.376 2.912 ( -10.776 -12.020 22.257) 27.495 2.912 ( 10.776 -12.020 22.257) 27.495 4.752 ( -2.730 4.369 -1.294) 5.312 4.752 ( 2.730 4.369 -1.294) 5.312 5.543 ( -22.798 25.070 1.962) 33.942 5.543 ( 22.798 25.070 1.962) 33.942 6.751 ( -5.601 0.460 -2.663) 6.219 6.751 ( 5.601 0.460 -2.663) 6.219 7.071 ( -2.276 -2.382 2.516) 4.145 7.071 ( 2.276 -2.382 2.516) 4.145 7.992 ( -15.895 -17.280 -10.141) 25.575 7.992 ( 15.895 -17.280 -10.141) 25.575 ======================= Grid point 189 (66/175) ======================= q-point: ( 0.00 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.000 5.926 4.798) 7.625 1.590 ( 0.000 3.976 5.040) 6.419 1.626 ( 0.000 23.436 3.437) 23.687 2.431 ( 0.000 8.292 9.739) 12.791 2.493 ( 0.000 -15.841 1.342) 15.897 2.697 ( 0.000 -7.219 19.381) 20.682 3.178 ( 0.000 16.631 -15.414) 22.676 3.420 ( 0.000 18.414 7.051) 19.718 4.452 ( 0.000 -8.429 -6.256) 10.497 4.696 ( 0.000 -6.323 -2.474) 6.790 5.060 ( 0.000 -5.664 3.999) 6.934 5.179 ( 0.000 -15.878 12.325) 20.100 6.690 ( 0.000 1.161 -6.253) 6.360 6.768 ( 0.000 -2.486 -1.731) 3.029 7.106 ( 0.000 2.556 6.958) 7.413 7.156 ( 0.000 0.790 8.404) 8.441 8.062 ( 0.000 18.100 -14.305) 23.070 8.717 ( 0.000 -15.126 -10.957) 18.677 ======================= Grid point 190 (67/175) ======================= q-point: ( 0.12 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -6.657 15.925 3.102) 17.537 1.543 ( 3.252 7.210 7.114) 10.638 1.732 ( 6.461 9.509 2.593) 11.785 2.298 ( -9.754 2.551 2.479) 10.382 2.535 ( 1.140 -9.211 5.068) 10.575 2.636 ( -5.867 -6.781 17.154) 19.356 2.922 ( -13.789 13.657 4.965) 20.032 3.534 ( -3.303 -3.357 -3.503) 5.869 4.413 ( 4.771 6.037 -3.057) 8.279 4.737 ( 2.299 -1.552 -0.723) 2.867 5.027 ( 2.120 1.509 10.159) 10.487 5.513 ( 23.445 -21.151 0.484) 31.580 6.684 ( -0.677 2.470 -5.687) 6.237 6.792 ( 2.013 -3.080 -1.512) 3.979 7.084 ( -2.128 2.847 3.941) 5.307 7.146 ( -0.961 0.227 9.191) 9.244 7.952 ( -10.254 17.013 -13.673) 24.115 8.612 ( -9.988 -15.577 -9.618) 20.855 ======================= Grid point 191 (68/175) ======================= q-point: ( 0.25 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -4.152 15.287 6.529) 17.133 1.642 ( 5.932 5.414 4.247) 9.085 1.881 ( 8.256 5.146 2.069) 9.946 2.083 ( -10.694 1.164 0.349) 10.763 2.462 ( -11.038 -9.437 8.177) 16.666 2.525 ( -2.586 -6.802 2.284) 7.627 2.723 ( -5.888 5.280 17.825) 19.501 3.270 ( -17.717 -17.500 12.798) 27.999 4.634 ( 11.211 11.791 -6.320) 17.454 4.777 ( 1.657 0.444 1.769) 2.464 5.177 ( 13.806 14.158 8.681) 21.597 5.998 ( 23.118 -19.528 -5.273) 30.718 6.647 ( -3.894 6.972 -4.865) 9.351 6.836 ( 1.947 -3.752 1.056) 4.357 7.031 ( -2.619 2.692 -3.715) 5.282 7.118 ( -1.847 -1.155 8.339) 8.619 7.695 ( -13.306 11.655 -10.275) 20.456 8.338 ( -16.416 -17.088 -6.572) 24.590 ======================= Grid point 192 (69/175) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 6.849 1.364 8.451) 10.962 1.770 ( 6.158 2.261 1.139) 6.658 1.859 ( -10.590 0.800 3.883) 11.308 2.073 ( 9.681 -2.563 0.366) 10.021 2.196 ( -14.142 -4.671 -3.261) 15.246 2.436 ( -6.383 -8.449 -2.321) 10.841 2.675 ( 0.847 -0.622 27.120) 27.141 2.944 ( -13.204 -12.186 29.048) 34.156 4.772 ( 3.340 3.734 -0.852) 5.082 4.802 ( 0.797 1.018 2.992) 3.259 5.570 ( 23.218 25.088 0.192) 34.184 6.360 ( 3.288 2.986 -6.547) 7.912 6.523 ( -0.443 1.921 -3.847) 4.323 6.842 ( -2.328 -2.919 4.583) 5.911 7.003 ( 0.133 0.412 -13.238) 13.245 7.071 ( -2.647 -2.571 1.700) 4.063 7.518 ( -1.676 -2.525 -1.149) 3.241 7.981 ( -18.093 -18.562 -3.012) 26.096 ======================= Grid point 193 (70/175) ======================= q-point: (-0.50 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -13.933 -9.511 6.860) 18.211 1.588 ( 13.933 -9.511 6.860) 18.211 1.944 ( -9.982 3.696 -3.089) 11.083 1.944 ( 9.982 3.696 -3.089) 11.083 2.273 ( -9.427 -5.827 -2.182) 11.295 2.273 ( 9.427 -5.827 -2.182) 11.295 2.749 ( -6.431 -5.575 32.032) 33.143 2.749 ( 6.431 -5.575 32.032) 33.143 4.806 ( -0.515 1.607 2.388) 2.924 4.806 ( 0.515 1.607 2.388) 2.924 6.045 ( -22.500 25.378 -4.266) 34.183 6.045 ( 22.500 25.378 -4.266) 34.183 6.721 ( -9.499 -5.033 -1.526) 10.858 6.721 ( 9.499 -5.033 -1.526) 10.858 7.025 ( -1.760 -1.863 -7.045) 7.497 7.025 ( 1.760 -1.863 -7.045) 7.497 7.651 ( -13.261 -15.739 0.796) 20.596 7.651 ( 13.261 -15.739 0.796) 20.596 ======================= Grid point 198 (71/175) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 0.000 -3.122 3.533) 4.715 1.589 ( 0.000 3.122 3.533) 4.715 2.090 ( 0.000 -23.314 3.755) 23.614 2.090 ( 0.000 23.314 3.755) 23.614 2.575 ( 0.000 -6.562 11.736) 13.445 2.575 ( 0.000 6.562 11.736) 13.445 3.495 ( 0.000 -11.096 -10.842) 15.513 3.495 ( 0.000 11.096 -10.842) 15.513 4.478 ( 0.000 -11.729 -0.653) 11.747 4.478 ( 0.000 11.729 -0.653) 11.747 5.020 ( 0.000 -1.575 10.737) 10.852 5.020 ( 0.000 1.575 10.737) 10.852 6.722 ( 0.000 -2.098 -3.892) 4.421 6.722 ( 0.000 2.098 -3.892) 4.421 7.146 ( 0.000 -1.477 9.115) 9.233 7.146 ( 0.000 1.477 9.115) 9.233 8.405 ( 0.000 -16.926 -13.386) 21.580 8.405 ( 0.000 16.926 -13.386) 21.580 ======================= Grid point 200 (72/175) ======================= q-point: ( 0.12 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 2.046 -2.271 3.299) 4.497 1.613 ( 2.046 2.271 3.299) 4.497 2.051 ( -3.693 -20.811 3.404) 21.409 2.051 ( -3.693 20.811 3.404) 21.409 2.531 ( -4.268 -5.403 7.256) 10.003 2.531 ( -4.268 5.403 7.256) 10.003 3.268 ( -17.399 -19.025 2.422) 25.895 3.268 ( -17.399 19.025 2.422) 25.895 4.634 ( 9.604 -10.313 -4.339) 14.745 4.634 ( 9.604 10.313 -4.339) 14.745 5.156 ( 14.384 -13.170 7.800) 21.004 5.156 ( 14.384 13.170 7.800) 21.004 6.734 ( 1.001 -2.783 -3.702) 4.738 6.734 ( 1.001 2.783 -3.702) 4.738 7.129 ( -1.703 -1.737 7.702) 8.077 7.129 ( -1.703 1.737 7.702) 8.077 8.291 ( -10.884 -17.252 -11.899) 23.615 8.291 ( -10.884 17.252 -11.899) 23.615 ======================= Grid point 202 (73/175) ======================= q-point: ( 0.25 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -1.098 -9.689 2.944) 10.185 1.638 ( -1.098 9.689 2.944) 10.185 1.965 ( -3.328 -8.504 2.415) 9.446 1.965 ( -3.328 8.504 2.415) 9.446 2.413 ( -6.919 -4.899 -2.265) 8.776 2.413 ( -6.919 4.899 -2.265) 8.776 2.942 ( -13.184 -15.120 22.588) 30.210 2.942 ( -13.184 15.120 22.588) 30.210 4.761 ( 3.652 -2.585 -0.415) 4.493 4.761 ( 3.652 2.585 -0.415) 4.493 5.567 ( 24.007 -23.273 -1.128) 33.455 5.567 ( 24.007 23.273 -1.128) 33.455 6.754 ( 0.558 -4.629 -2.887) 5.484 6.754 ( 0.558 4.629 -2.887) 5.484 7.081 ( -2.900 -2.374 2.973) 4.784 7.081 ( -2.900 2.374 2.973) 4.784 7.995 ( -17.392 -17.531 -7.206) 25.724 7.995 ( -17.392 17.531 -7.206) 25.724 ======================= Grid point 204 (74/175) ======================= q-point: ( 0.38 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -6.959 -15.711 4.620) 17.793 1.539 ( -6.959 15.711 4.620) 17.793 1.967 ( 2.780 -7.018 1.085) 7.626 1.967 ( 2.780 7.018 1.085) 7.626 2.279 ( -5.655 -8.066 -6.482) 11.792 2.279 ( -5.655 8.066 -6.482) 11.792 2.752 ( -5.953 -7.462 33.680) 35.006 2.752 ( -5.953 7.462 33.680) 35.006 4.808 ( 1.340 -0.523 2.633) 3.000 4.808 ( 1.340 0.523 2.633) 3.000 6.059 ( 23.725 -23.385 -5.766) 33.808 6.059 ( 23.725 23.385 -5.766) 33.808 6.722 ( -5.129 -9.416 -1.527) 10.831 6.722 ( -5.129 9.416 -1.527) 10.831 7.026 ( -1.991 -1.775 -7.049) 7.537 7.026 ( -1.991 1.775 -7.049) 7.537 7.647 ( -15.086 -14.039 2.249) 20.730 7.647 ( -15.086 14.039 2.249) 20.730 ======================= Grid point 206 (75/175) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -0.000 0.000 6.584) 6.584 1.454 ( 0.000 0.000 6.584) 6.584 2.011 ( -0.000 0.000 0.354) 0.354 2.011 ( 0.000 0.000 0.354) 0.354 2.212 ( -0.000 -0.000 -6.889) 6.889 2.212 ( 0.000 0.000 -6.889) 6.889 2.692 ( -0.000 -0.000 36.122) 36.122 2.692 ( 0.000 -0.000 36.122) 36.122 4.821 ( -0.000 -0.000 3.545) 3.545 4.821 ( 0.000 -0.000 3.545) 3.545 6.449 ( -0.000 0.000 -6.963) 6.963 6.449 ( 0.000 0.000 -6.963) 6.963 6.532 ( -0.000 -0.000 -2.693) 2.693 6.532 ( 0.000 -0.000 -2.693) 2.693 7.009 ( 0.000 0.000 -14.550) 14.550 7.009 ( 0.000 0.000 -14.550) 14.550 7.477 ( -0.000 0.000 11.231) 11.231 7.477 ( 0.000 0.000 11.231) 11.231 ======================= Grid point 243 (76/175) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 0.000 0.000 21.692) 21.692 1.404 ( 0.000 0.000 22.940) 22.940 1.510 ( 0.000 0.000 11.898) 11.898 1.902 ( 0.000 0.000 -4.334) 4.334 2.353 ( 0.000 0.000 -7.832) 7.832 2.869 ( 0.000 0.000 -6.389) 6.389 3.046 ( 0.000 0.000 43.319) 43.319 3.970 ( 0.000 0.000 37.105) 37.105 4.588 ( 0.000 0.000 -8.046) 8.046 4.633 ( 0.000 0.000 -9.300) 9.300 6.054 ( 0.000 0.000 -3.039) 3.039 6.116 ( 0.000 0.000 -2.979) 2.979 6.265 ( 0.000 0.000 -5.902) 5.902 6.563 ( 0.000 0.000 -10.726) 10.726 6.721 ( 0.000 0.000 -5.686) 5.686 6.816 ( 0.000 0.000 -6.153) 6.153 7.384 ( 0.000 0.000 4.546) 4.546 9.113 ( 0.000 0.000 -13.252) 13.252 ======================= Grid point 244 (77/175) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 4.215 0.000 17.670) 18.166 1.485 ( 6.337 0.000 18.724) 19.767 1.527 ( 1.511 0.000 12.861) 12.950 1.950 ( 5.614 0.000 -4.053) 6.924 2.461 ( 9.832 0.000 -9.506) 13.676 2.827 ( -4.107 0.000 -5.532) 6.890 3.109 ( 6.150 0.000 39.808) 40.280 3.864 ( -9.098 0.000 29.639) 31.005 4.630 ( -0.932 0.000 -8.714) 8.763 4.636 ( 3.503 0.000 -3.296) 4.810 5.697 ( -19.847 0.000 1.591) 19.910 6.043 ( -15.571 0.000 -2.372) 15.750 6.325 ( 7.698 0.000 -6.962) 10.379 6.712 ( -0.412 0.000 -3.970) 3.991 6.771 ( 13.784 0.000 -10.264) 17.186 6.930 ( 9.575 0.000 -4.724) 10.677 7.416 ( 3.119 0.000 1.137) 3.320 8.994 ( -11.121 0.000 -12.124) 16.452 ======================= Grid point 245 (78/175) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 9.553 0.000 8.490) 12.781 1.554 ( 1.003 0.000 14.674) 14.708 1.577 ( 1.983 0.000 10.875) 11.054 2.152 ( 12.969 0.000 -4.974) 13.891 2.699 ( 12.533 0.000 -8.125) 14.936 2.720 ( -5.260 0.000 -1.864) 5.580 3.274 ( 9.123 0.000 26.083) 27.632 3.655 ( -10.760 0.000 18.439) 21.348 4.558 ( -6.571 0.000 -4.469) 7.947 4.681 ( 0.223 0.000 0.686) 0.721 5.359 ( -12.016 0.000 5.888) 13.381 5.719 ( -15.825 0.000 5.311) 16.693 6.444 ( 4.820 0.000 -8.637) 9.891 6.693 ( -1.302 0.000 -4.722) 4.899 7.044 ( 12.155 0.000 -1.198) 12.214 7.124 ( 8.391 0.000 -1.648) 8.552 7.514 ( 6.925 0.000 -9.097) 11.433 8.704 ( -16.578 0.000 -11.474) 20.161 ======================= Grid point 246 (79/175) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 0.244 0.000 10.761) 10.763 1.583 ( -0.735 0.000 8.299) 8.332 1.727 ( 14.485 0.000 3.638) 14.934 2.268 ( -5.829 0.000 -8.192) 10.054 2.767 ( 12.820 0.000 2.916) 13.147 2.933 ( 10.095 0.000 1.103) 10.155 3.395 ( 0.294 0.000 -0.055) 0.299 3.449 ( -9.351 0.000 6.577) 11.432 4.427 ( -3.200 0.000 7.991) 8.608 4.630 ( -5.399 0.000 3.879) 6.648 5.227 ( -1.818 0.000 8.753) 8.940 5.432 ( -11.870 0.000 11.841) 16.766 6.533 ( 4.031 0.000 -8.389) 9.308 6.659 ( -2.139 0.000 -5.500) 5.902 7.229 ( 5.756 0.000 7.862) 9.744 7.250 ( 4.002 0.000 2.629) 4.789 7.713 ( 12.787 0.000 -18.851) 22.779 8.355 ( -17.471 0.000 -13.806) 22.267 ======================= Grid point 247 (80/175) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -0.671 0.000 9.311) 9.335 1.566 ( 0.671 0.000 9.311) 9.335 2.032 ( -14.802 0.000 -2.880) 15.080 2.032 ( 14.802 0.000 -2.880) 15.080 3.029 ( -5.579 0.000 9.186) 10.748 3.029 ( 5.579 0.000 9.186) 10.748 3.324 ( -0.308 0.000 -12.075) 12.079 3.324 ( 0.308 0.000 -12.075) 12.079 4.486 ( -7.342 0.000 10.741) 13.011 4.486 ( 7.342 0.000 10.741) 13.011 5.261 ( -5.010 0.000 11.977) 12.982 5.261 ( 5.010 0.000 11.977) 12.982 6.606 ( -3.154 0.000 -6.992) 7.671 6.606 ( 3.154 0.000 -6.992) 7.671 7.286 ( -0.346 0.000 6.972) 6.981 7.286 ( 0.346 0.000 6.972) 6.981 8.012 ( -16.292 0.000 -17.869) 24.181 8.012 ( 16.292 0.000 -17.869) 24.181 ======================= Grid point 252 (81/175) ======================= q-point: ( 0.00 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.000 -2.984 17.009) 17.269 1.412 ( 0.000 10.971 18.555) 21.556 1.524 ( 0.000 1.202 12.885) 12.940 2.028 ( 0.000 11.028 -3.686) 11.628 2.368 ( 0.000 1.903 -8.480) 8.691 2.842 ( 0.000 -2.760 -7.117) 7.633 3.183 ( 0.000 12.851 39.586) 41.620 3.797 ( 0.000 -15.757 28.292) 32.384 4.582 ( 0.000 -1.005 -7.851) 7.915 4.683 ( 0.000 3.635 -3.148) 4.809 5.687 ( 0.000 -23.546 0.095) 23.546 5.952 ( 0.000 -12.579 0.821) 12.606 6.420 ( 0.000 5.332 -9.058) 10.510 6.771 ( 0.000 15.717 -11.022) 19.196 6.802 ( 0.000 -0.470 -3.635) 3.665 6.876 ( 0.000 13.167 -3.721) 13.683 7.398 ( 0.000 1.649 1.830) 2.464 9.028 ( 0.000 -8.369 -12.205) 14.799 ======================= Grid point 253 (82/175) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 1.743 -2.182 14.859) 15.119 1.499 ( 5.984 4.816 14.333) 16.261 1.562 ( 3.008 3.646 14.417) 15.172 2.007 ( -0.198 4.951 -3.148) 5.870 2.512 ( 11.358 4.857 -8.228) 14.842 2.808 ( -2.958 -1.641 -5.506) 6.462 3.234 ( 4.785 11.015 32.371) 34.527 3.694 ( -8.769 -15.068 24.135) 29.773 4.625 ( 2.990 -1.649 -3.174) 4.662 4.669 ( -1.899 2.715 -2.582) 4.201 5.440 ( -14.276 -16.161 5.347) 22.217 6.177 ( 12.716 -12.220 -4.053) 18.095 6.275 ( -12.495 13.108 -6.174) 19.133 6.782 ( -1.782 4.181 -5.967) 7.501 6.874 ( 8.719 9.842 -7.875) 15.327 6.943 ( 6.292 2.830 -3.043) 7.541 7.410 ( 0.985 -0.466 -0.257) 1.119 8.920 ( -10.138 -7.345 -11.234) 16.821 ======================= Grid point 254 (83/175) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 8.615 -3.881 6.993) 11.755 1.604 ( 2.860 2.687 10.456) 11.169 1.617 ( 2.664 6.756 13.779) 15.576 2.079 ( 7.776 -4.933 -3.993) 10.037 2.628 ( -4.062 -3.235 -5.002) 7.210 2.842 ( 9.604 6.993 3.147) 12.290 3.312 ( -1.235 -5.057 2.385) 5.726 3.546 ( -1.746 -1.685 27.497) 27.604 4.556 ( -7.785 -2.223 8.322) 11.611 4.682 ( 1.061 1.096 -4.567) 4.815 5.244 ( -4.437 -5.156 7.908) 10.431 5.967 ( -16.923 17.904 -0.053) 24.637 6.385 ( 7.987 -5.486 -7.355) 12.165 6.738 ( -2.462 3.858 -6.244) 7.741 7.031 ( 6.366 -1.322 2.280) 6.890 7.151 ( 12.450 2.960 -4.288) 13.497 7.439 ( 2.668 -6.918 -8.095) 10.978 8.652 ( -15.658 -5.441 -10.333) 19.534 ======================= Grid point 255 (84/175) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 2.665 2.277 5.328) 6.378 1.626 ( -0.093 4.142 8.467) 9.426 1.727 ( 11.883 0.789 6.458) 13.547 2.211 ( -1.229 -6.189 -8.735) 10.776 2.562 ( 3.999 -11.555 0.209) 12.230 2.981 ( -2.268 -7.113 10.453) 12.846 3.242 ( 2.786 -5.979 -6.733) 9.426 3.569 ( -1.749 7.449 16.599) 18.278 4.446 ( -0.397 1.846 10.701) 10.867 4.658 ( -3.743 3.049 -3.064) 5.718 5.238 ( 3.130 3.267 9.851) 10.840 5.628 ( -15.738 16.362 7.216) 23.821 6.518 ( 5.462 -1.449 -8.065) 9.848 6.683 ( -3.038 2.223 -6.521) 7.530 7.148 ( 5.315 -5.322 3.522) 8.305 7.288 ( 0.305 0.431 6.936) 6.956 7.615 ( 15.035 -8.561 -18.478) 25.313 8.313 ( -17.471 -4.486 -11.508) 21.396 ======================= Grid point 256 (85/175) ======================= q-point: (-0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -0.670 4.784 7.910) 9.268 1.616 ( 0.670 4.784 7.910) 9.268 2.012 ( -14.214 -2.327 -3.024) 14.717 2.012 ( 14.214 -2.327 -3.024) 14.717 2.781 ( -13.183 -18.678 -1.699) 22.924 2.781 ( 13.183 -18.678 -1.699) 22.924 3.424 ( -10.735 4.760 9.870) 15.340 3.424 ( 10.735 4.760 9.870) 15.340 4.538 ( -7.187 5.121 2.068) 9.064 4.538 ( 7.187 5.121 2.068) 9.064 5.366 ( -9.717 10.268 11.290) 18.092 5.366 ( 9.717 10.268 11.290) 18.092 6.612 ( -4.024 0.657 -7.359) 8.413 6.612 ( 4.024 0.657 -7.359) 8.413 7.242 ( -3.832 -4.638 4.873) 7.742 7.242 ( 3.832 -4.638 4.873) 7.742 7.956 ( -17.687 -5.323 -14.545) 23.510 7.956 ( 17.687 -5.323 -14.545) 23.510 ======================= Grid point 261 (86/175) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 6.719 7.313) 9.931 1.570 ( 0.000 3.962 11.376) 12.047 1.632 ( 0.000 9.223 12.896) 15.854 2.268 ( 0.000 12.738 -3.112) 13.113 2.449 ( 0.000 6.412 -8.420) 10.584 2.766 ( 0.000 -4.395 -10.563) 11.441 3.433 ( 0.000 -19.953 18.504) 27.212 3.469 ( 0.000 13.996 28.285) 31.558 4.522 ( 0.000 -5.571 -4.958) 7.458 4.730 ( 0.000 0.761 1.487) 1.670 5.299 ( 0.000 -14.017 3.130) 14.362 5.695 ( 0.000 -13.433 8.085) 15.679 6.487 ( 0.000 2.734 -8.848) 9.261 6.756 ( 0.000 -2.928 -5.253) 6.014 7.104 ( 0.000 14.764 1.294) 14.820 7.116 ( 0.000 10.161 -1.492) 10.270 7.474 ( 0.000 7.673 -8.927) 11.772 8.804 ( 0.000 -14.150 -10.834) 17.821 ======================= Grid point 262 (87/175) ======================= q-point: ( 0.12 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -2.101 4.227 8.213) 9.473 1.598 ( 3.291 5.214 10.110) 11.842 1.697 ( 4.593 7.561 11.376) 14.411 2.120 ( -7.801 6.969 -3.605) 11.065 2.598 ( 4.318 0.422 -5.058) 6.664 2.809 ( 6.828 4.770 -6.017) 10.275 3.231 ( -13.621 -18.222 7.237) 23.873 3.584 ( 6.030 9.845 29.507) 31.685 4.537 ( -0.220 -6.986 3.780) 7.946 4.708 ( -1.227 1.008 -1.159) 1.966 5.216 ( -3.312 -5.738 6.354) 9.180 5.904 ( 15.474 -15.142 1.470) 21.700 6.450 ( -4.001 5.673 -8.450) 10.936 6.784 ( 2.324 -2.930 -5.279) 6.469 7.053 ( -3.390 7.199 2.581) 8.365 7.158 ( 2.931 16.205 -3.688) 16.876 7.414 ( -5.336 2.267 -7.421) 9.417 8.718 ( -8.253 -13.125 -9.795) 18.339 ======================= Grid point 263 (88/175) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 5.725 -2.236 5.890) 8.513 1.680 ( 3.849 5.111 9.676) 11.600 1.786 ( 3.734 8.968 7.626) 12.350 2.018 ( -1.570 -0.981 -3.182) 3.681 2.557 ( -6.279 -4.447 -4.695) 9.014 2.912 ( -13.043 -16.382 5.166) 21.568 3.031 ( 8.695 0.673 3.165) 9.277 3.695 ( 3.502 8.006 22.686) 24.311 4.483 ( -2.437 -2.328 12.230) 12.686 4.724 ( 1.758 2.232 -5.953) 6.597 5.228 ( 4.067 3.030 8.075) 9.536 6.188 ( 7.391 -6.520 -3.326) 10.402 6.325 ( -4.808 8.906 -7.473) 12.581 6.807 ( -1.357 1.586 -6.209) 6.550 7.000 ( -0.566 -0.797 3.622) 3.751 7.260 ( 6.862 7.503 -12.819) 16.362 7.298 ( -4.308 -4.715 2.232) 6.766 8.490 ( -13.873 -11.162 -7.764) 19.425 ======================= Grid point 264 (89/175) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 12.224 -6.044 -0.445) 13.643 1.730 ( 1.232 6.260 8.867) 10.924 1.820 ( 0.387 8.266 6.577) 10.571 2.054 ( 1.538 -8.669 -8.113) 11.973 2.395 ( -6.749 -6.941 1.194) 9.755 2.644 ( -11.644 -21.064 -3.713) 24.352 3.240 ( 10.783 2.838 21.354) 24.089 3.659 ( -7.079 0.352 25.252) 26.228 4.527 ( 6.275 6.995 0.222) 9.399 4.734 ( -1.319 4.064 -5.947) 7.322 5.368 ( 9.941 9.897 9.353) 16.860 5.979 ( -17.011 18.228 0.271) 24.934 6.471 ( 9.240 -3.827 -8.511) 13.133 6.736 ( -4.712 3.126 -7.621) 9.490 7.030 ( 2.794 -7.037 1.994) 7.829 7.189 ( -4.728 -11.239 -3.777) 12.764 7.501 ( 14.689 -0.502 -4.682) 15.425 8.177 ( -16.722 -9.402 -6.161) 20.149 ======================= Grid point 265 (90/175) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -2.254 5.755 2.990) 6.866 1.731 ( 2.254 5.755 2.990) 6.866 1.917 ( -11.172 -7.487 -1.785) 13.567 1.917 ( 11.172 -7.487 -1.785) 13.567 2.437 ( -8.543 -14.494 -1.357) 16.879 2.437 ( 8.543 -14.494 -1.357) 16.879 3.463 ( -11.040 -0.148 27.049) 29.216 3.463 ( 11.040 -0.148 27.049) 29.216 4.663 ( -5.671 6.852 -6.240) 10.865 4.663 ( 5.671 6.852 -6.240) 10.865 5.633 ( -15.966 16.463 6.295) 23.781 5.633 ( 15.966 16.463 6.295) 23.781 6.626 ( -6.354 0.518 -8.423) 10.564 6.626 ( 6.354 0.518 -8.423) 10.564 7.100 ( -4.012 -10.016 -0.869) 10.824 7.100 ( 4.012 -10.016 -0.869) 10.824 7.830 ( -17.223 -6.813 -5.307) 19.267 7.830 ( 17.223 -6.813 -5.307) 19.267 ======================= Grid point 270 (91/175) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 0.000 8.424 1.285) 8.521 1.721 ( 0.000 0.188 7.508) 7.510 1.725 ( 0.000 14.208 6.502) 15.625 2.438 ( 0.000 -12.147 -4.097) 12.819 2.507 ( 0.000 11.605 -1.547) 11.707 2.805 ( 0.000 7.359 -14.509) 16.269 3.114 ( 0.000 -7.571 10.658) 13.073 3.592 ( 0.000 -4.887 5.338) 7.237 4.444 ( 0.000 1.476 8.157) 8.290 4.702 ( 0.000 -3.941 4.241) 5.790 5.169 ( 0.000 -0.386 6.223) 6.235 5.440 ( 0.000 -12.236 13.204) 18.002 6.544 ( 0.000 3.237 -7.440) 8.113 6.689 ( 0.000 -3.785 -5.101) 6.352 7.259 ( 0.000 4.610 1.869) 4.975 7.277 ( 0.000 3.853 8.902) 9.700 7.743 ( 0.000 18.535 -16.642) 24.910 8.492 ( 0.000 -17.689 -11.227) 20.951 ======================= Grid point 271 (92/175) ======================= q-point: ( 0.12 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -4.579 11.106 0.860) 12.043 1.730 ( 2.084 6.157 10.312) 12.189 1.777 ( 3.582 3.973 2.401) 5.864 2.286 ( -10.852 7.645 -1.583) 13.368 2.470 ( -2.074 -10.974 -7.459) 13.430 2.805 ( -10.999 -15.062 -3.232) 18.928 3.081 ( 5.442 14.134 6.004) 16.292 3.673 ( 4.680 -5.300 14.637) 16.255 4.466 ( 2.099 2.833 8.023) 8.763 4.697 ( 0.682 -2.519 -0.831) 2.739 5.203 ( 4.275 3.623 7.659) 9.490 5.605 ( 14.003 -15.116 7.721) 22.004 6.539 ( -0.678 4.102 -7.813) 8.850 6.708 ( 1.765 -4.424 -5.442) 7.232 7.176 ( -5.595 5.361 3.282) 8.415 7.302 ( -0.646 -0.306 6.378) 6.418 7.651 ( -7.902 19.975 -15.132) 26.276 8.419 ( -6.994 -17.332 -9.510) 20.970 ======================= Grid point 272 (93/175) ======================= q-point: ( 0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -1.887 8.819 1.253) 9.105 1.788 ( 3.101 3.312 9.702) 10.710 1.860 ( 4.130 0.262 -3.286) 5.284 2.097 ( -7.382 8.491 1.595) 11.364 2.413 ( -4.237 -16.528 -6.630) 18.305 2.485 ( -16.280 -13.455 -2.319) 21.247 3.219 ( 5.865 12.528 20.492) 24.724 3.700 ( -2.550 -7.478 25.615) 26.806 4.545 ( 6.058 7.654 -0.201) 9.763 4.745 ( 3.251 -0.544 -5.402) 6.328 5.351 ( 10.353 9.713 7.971) 16.281 5.934 ( 17.471 -16.255 -0.742) 23.875 6.504 ( -3.405 7.495 -8.536) 11.859 6.754 ( 2.546 -5.695 -6.019) 8.669 7.040 ( -8.086 3.907 1.268) 9.070 7.192 ( -10.477 -4.057 -3.107) 11.657 7.529 ( -1.895 16.904 -2.991) 17.271 8.223 ( -11.958 -15.953 -5.248) 20.617 ======================= Grid point 273 (94/175) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 6.220 -0.735 0.348) 6.273 1.837 ( -0.260 -6.863 1.553) 7.041 1.875 ( -3.097 0.585 -2.237) 3.865 2.002 ( -3.428 9.402 0.100) 10.008 2.204 ( -5.758 -12.101 4.492) 14.134 2.343 ( -4.590 -8.773 -3.162) 10.394 3.324 ( 5.229 5.689 30.738) 31.694 3.592 ( -7.100 -6.129 32.646) 33.966 4.683 ( 6.463 7.503 -6.816) 12.022 4.794 ( 1.085 1.692 -4.907) 5.303 5.621 ( 16.250 15.936 4.111) 23.128 6.240 ( 5.275 -1.401 -5.329) 7.628 6.393 ( -1.692 4.366 -8.541) 9.740 6.792 ( -1.371 0.185 -6.491) 6.637 6.855 ( -6.877 -8.278 -6.411) 12.526 6.988 ( -7.818 -7.030 -4.867) 11.586 7.566 ( 4.896 6.236 4.888) 9.314 7.962 ( -13.188 -12.073 0.060) 17.880 ======================= Grid point 274 (95/175) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -11.733 -10.806 -3.461) 16.322 1.654 ( 11.733 -10.806 -3.461) 16.322 1.913 ( -3.720 6.162 2.803) 7.724 1.913 ( 3.720 6.162 2.803) 7.724 2.241 ( -5.145 -6.647 1.472) 8.533 2.241 ( 5.145 -6.647 1.472) 8.533 3.446 ( -6.890 -1.098 34.059) 34.766 3.446 ( 6.890 -1.098 34.059) 34.766 4.778 ( -2.764 4.468 -5.840) 7.856 4.778 ( 2.764 4.468 -5.840) 7.856 5.984 ( -18.596 19.030 -1.690) 26.661 5.984 ( 18.596 19.030 -1.690) 26.661 6.604 ( -12.174 -4.617 -9.972) 16.400 6.604 ( 12.174 -4.617 -9.972) 16.400 6.876 ( -3.656 -10.819 -5.509) 12.680 6.876 ( 3.656 -10.819 -5.509) 12.680 7.720 ( -10.201 -4.070 4.503) 11.870 7.720 ( 10.201 -4.070 4.503) 11.870 ======================= Grid point 279 (96/175) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 0.000 -4.460 4.256) 6.165 1.673 ( 0.000 4.460 4.256) 6.165 2.090 ( 0.000 -20.669 -1.853) 20.752 2.090 ( 0.000 20.669 -1.853) 20.752 2.721 ( 0.000 -10.312 -0.147) 10.313 2.721 ( 0.000 10.312 -0.147) 10.313 3.318 ( 0.000 -18.856 -6.267) 19.870 3.318 ( 0.000 18.856 -6.267) 19.870 4.574 ( 0.000 -8.615 10.122) 13.292 4.574 ( 0.000 8.615 10.122) 13.292 5.243 ( 0.000 -7.421 11.455) 13.648 5.243 ( 0.000 7.421 11.455) 13.648 6.614 ( 0.000 -3.839 -6.012) 7.134 6.614 ( 0.000 3.839 -6.012) 7.134 7.306 ( 0.000 -0.464 5.686) 5.705 7.306 ( 0.000 0.464 5.686) 5.705 8.125 ( 0.000 -19.698 -13.608) 23.941 8.125 ( 0.000 19.698 -13.608) 23.941 ======================= Grid point 281 (97/175) ======================= q-point: ( 0.12 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 0.146 -6.547 2.436) 6.987 1.678 ( 0.146 6.547 2.436) 6.987 2.066 ( -2.136 -19.653 -0.299) 19.771 2.066 ( -2.136 19.653 -0.299) 19.771 2.549 ( -12.957 -11.336 -4.123) 17.702 2.549 ( -12.957 11.336 -4.123) 17.702 3.417 ( 5.972 -17.644 7.585) 20.112 3.417 ( 5.972 17.644 7.585) 20.112 4.598 ( 2.808 -7.499 2.893) 8.514 4.598 ( 2.808 7.499 2.893) 8.514 5.344 ( 9.574 -10.805 10.285) 17.725 5.344 ( 9.574 10.805 10.285) 17.725 6.621 ( 0.632 -4.403 -6.506) 7.881 6.621 ( 0.632 4.403 -6.506) 7.881 7.261 ( -4.526 -3.333 4.253) 7.049 7.261 ( -4.526 3.333 4.253) 7.049 8.052 ( -6.811 -20.159 -11.077) 23.989 8.052 ( -6.811 20.159 -11.077) 23.989 ======================= Grid point 283 (98/175) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -2.954 -12.480 -2.151) 13.004 1.654 ( -2.954 12.480 -2.151) 13.004 2.024 ( -1.465 -13.755 4.046) 14.412 2.024 ( -1.465 13.755 4.046) 14.412 2.311 ( -9.391 -8.519 -4.397) 13.420 2.311 ( -9.391 8.519 -4.397) 13.420 3.479 ( 0.187 -13.461 25.380) 28.730 3.479 ( 0.187 13.461 25.380) 28.730 4.688 ( 5.440 -5.511 -5.528) 9.514 4.688 ( 5.440 5.511 -5.528) 9.514 5.607 ( 15.940 -16.063 4.631) 23.099 5.607 ( 15.940 16.063 4.631) 23.099 6.634 ( 0.372 -6.306 -7.821) 10.053 6.634 ( 0.372 6.306 -7.821) 10.053 7.118 ( -9.764 -3.838 -0.203) 10.493 7.118 ( -9.764 3.838 -0.203) 10.493 7.883 ( -8.863 -18.495 -3.685) 20.838 7.883 ( -8.863 18.495 -3.685) 20.838 ======================= Grid point 285 (99/175) ======================= q-point: ( 0.38 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -3.940 -11.835 -2.580) 12.737 1.574 ( -3.940 11.835 -2.580) 12.737 2.007 ( -0.706 -7.705 2.616) 8.168 2.007 ( -0.706 7.705 2.616) 8.168 2.187 ( -3.013 -8.267 0.201) 8.802 2.187 ( -3.013 8.267 0.201) 8.802 3.454 ( -1.754 -7.370 33.739) 34.579 3.454 ( -1.754 7.370 33.739) 34.579 4.786 ( 3.633 -2.797 -5.621) 7.254 4.786 ( 3.633 2.797 -5.621) 7.254 5.967 ( 19.149 -18.475 -3.005) 26.777 5.967 ( 19.149 18.475 -3.005) 26.777 6.610 ( -4.438 -11.717 -9.418) 15.674 6.610 ( -4.438 11.717 -9.418) 15.674 6.887 ( -11.160 -4.136 -4.898) 12.870 6.887 ( -11.160 4.136 -4.898) 12.870 7.733 ( -5.302 -10.699 4.860) 12.892 7.733 ( -5.302 10.699 4.860) 12.892 ======================= Grid point 287 (100/175) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 0.000 0.000 -1.053) 1.053 1.530 ( 0.000 0.000 -1.053) 1.053 1.996 ( 0.000 0.000 -1.293) 1.293 1.996 ( -0.000 0.000 -1.293) 1.293 2.163 ( 0.000 0.000 4.235) 4.235 2.163 ( 0.000 0.000 4.235) 4.235 3.433 ( 0.000 0.000 35.788) 35.788 3.433 ( 0.000 0.000 35.788) 35.788 4.823 ( 0.000 0.000 -4.501) 4.501 4.823 ( 0.000 0.000 -4.501) 4.501 6.303 ( 0.000 0.000 -7.524) 7.524 6.303 ( 0.000 0.000 -7.524) 7.524 6.419 ( -0.000 -0.000 -8.607) 8.607 6.419 ( 0.000 0.000 -8.607) 8.607 6.777 ( 0.000 0.000 -6.803) 6.803 6.777 ( 0.000 0.000 -6.803) 6.803 7.679 ( 0.000 0.000 8.274) 8.274 7.679 ( 0.000 0.000 8.274) 8.274 ======================= Grid point 324 (101/175) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 0.000 0.000 17.927) 17.927 1.758 ( 0.000 0.000 12.602) 12.602 1.816 ( 0.000 0.000 2.478) 2.478 1.871 ( 0.000 0.000 16.552) 16.552 2.216 ( 0.000 0.000 -4.452) 4.452 2.709 ( 0.000 0.000 -9.190) 9.190 3.887 ( 0.000 0.000 39.664) 39.664 4.330 ( 0.000 0.000 -16.773) 16.773 4.352 ( 0.000 0.000 -17.536) 17.536 4.684 ( 0.000 0.000 32.505) 32.505 5.979 ( 0.000 0.000 -4.550) 4.550 6.093 ( 0.000 0.000 0.572) 0.572 6.173 ( 0.000 0.000 -2.619) 2.619 6.271 ( 0.000 0.000 -17.926) 17.926 6.646 ( 0.000 0.000 -2.151) 2.151 6.716 ( 0.000 0.000 -3.848) 3.848 7.522 ( 0.000 0.000 9.030) 9.030 8.807 ( 0.000 0.000 -16.847) 16.847 ======================= Grid point 325 (102/175) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -3.422 0.000 13.037) 13.478 1.808 ( -0.981 0.000 7.295) 7.360 1.833 ( 4.621 0.000 16.051) 16.703 1.937 ( 6.227 0.000 8.181) 10.281 2.284 ( 6.609 0.000 -6.800) 9.482 2.690 ( -1.628 0.000 -7.401) 7.578 3.816 ( -6.214 0.000 24.053) 24.842 4.125 ( -15.962 0.000 -7.789) 17.761 4.448 ( 8.098 0.000 -2.752) 8.553 4.779 ( 5.367 0.000 20.986) 21.661 5.729 ( -15.481 0.000 0.856) 15.505 6.020 ( -8.627 0.000 -0.438) 8.638 6.210 ( 4.909 0.000 -4.115) 6.406 6.462 ( 10.667 0.000 -17.093) 20.148 6.679 ( 4.481 0.000 -1.430) 4.704 6.843 ( 10.544 0.000 -3.896) 11.240 7.510 ( -1.156 0.000 7.658) 7.745 8.710 ( -9.311 0.000 -15.798) 18.338 ======================= Grid point 326 (103/175) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 0.290 0.000 6.521) 6.528 1.780 ( -1.633 0.000 8.583) 8.737 1.903 ( 1.953 0.000 17.737) 17.844 2.076 ( 5.778 0.000 -2.797) 6.420 2.479 ( 12.357 0.000 -11.267) 16.723 2.672 ( 1.270 0.000 -1.694) 2.117 3.650 ( -10.340 0.000 5.298) 11.619 3.774 ( -17.859 0.000 -6.609) 19.042 4.622 ( 7.969 0.000 14.745) 16.761 4.841 ( 0.832 0.000 14.747) 14.770 5.465 ( -9.095 0.000 4.119) 9.984 5.850 ( -8.323 0.000 7.116) 10.950 6.293 ( 3.921 0.000 -5.921) 7.102 6.571 ( 0.812 0.000 -8.641) 8.679 6.907 ( 16.877 0.000 -9.466) 19.350 7.064 ( 10.337 0.000 -3.811) 11.018 7.477 ( -2.059 0.000 4.421) 4.877 8.450 ( -15.809 0.000 -13.705) 20.923 ======================= Grid point 327 (104/175) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 3.762 0.000 0.710) 3.828 1.749 ( -1.391 0.000 7.388) 7.518 1.929 ( 1.513 0.000 14.500) 14.579 2.104 ( -3.226 0.000 -7.172) 7.864 2.760 ( 15.013 0.000 -13.420) 20.137 2.794 ( 10.869 0.000 0.294) 10.873 3.396 ( -14.504 0.000 -2.878) 14.787 3.421 ( -16.928 0.000 -8.248) 18.831 4.740 ( 3.663 0.000 20.725) 21.046 4.828 ( -1.606 0.000 13.649) 13.743 5.397 ( 2.191 0.000 8.498) 8.776 5.680 ( -8.571 0.000 12.630) 15.264 6.378 ( 4.574 0.000 -6.502) 7.950 6.548 ( -2.710 0.000 -5.539) 6.166 7.241 ( 7.132 0.000 -3.124) 7.786 7.286 ( 19.835 0.000 -12.715) 23.561 7.428 ( -2.832 0.000 1.794) 3.352 8.093 ( -19.084 0.000 -12.174) 22.637 ======================= Grid point 328 (105/175) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -2.065 0.000 3.434) 4.007 1.718 ( 2.065 0.000 3.434) 4.007 1.998 ( -5.464 0.000 2.353) 5.949 1.998 ( 5.464 0.000 2.353) 5.949 3.031 ( -0.221 0.000 -14.552) 14.553 3.031 ( 0.221 0.000 -14.552) 14.553 3.130 ( -0.796 0.000 -0.014) 0.796 3.130 ( 0.796 0.000 -0.014) 0.796 4.791 ( -1.955 0.000 16.762) 16.876 4.791 ( 1.955 0.000 16.762) 16.876 5.511 ( -7.795 0.000 13.358) 15.466 5.511 ( 7.795 0.000 13.358) 15.466 6.472 ( -4.475 0.000 -5.911) 7.414 6.472 ( 4.475 0.000 -5.911) 7.414 7.356 ( -4.392 0.000 -2.017) 4.833 7.356 ( 4.392 0.000 -2.017) 4.833 7.694 ( -20.206 0.000 -11.450) 23.225 7.694 ( 20.206 0.000 -11.450) 23.225 ======================= Grid point 333 (106/175) ======================= q-point: ( 0.00 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.000 -7.536 10.996) 13.331 1.781 ( 0.000 6.981 16.623) 18.030 1.811 ( 0.000 -1.199 12.775) 12.831 2.010 ( 0.000 10.141 4.688) 11.172 2.211 ( 0.000 -0.094 -6.035) 6.036 2.674 ( 0.000 -3.619 -9.203) 9.889 3.895 ( 0.000 -0.589 23.813) 23.820 4.051 ( 0.000 -23.092 -5.832) 23.817 4.402 ( 0.000 7.570 -2.712) 8.042 4.811 ( 0.000 6.312 18.435) 19.486 5.690 ( 0.000 -19.529 -0.190) 19.530 5.997 ( 0.000 -6.199 3.090) 6.927 6.271 ( 0.000 4.053 -5.390) 6.744 6.456 ( 0.000 13.128 -18.458) 22.651 6.752 ( 0.000 4.928 -2.093) 5.354 6.812 ( 0.000 13.537 -2.608) 13.786 7.505 ( 0.000 -1.653 8.239) 8.403 8.741 ( 0.000 -6.626 -15.983) 17.302 ======================= Grid point 334 (107/175) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -2.776 -5.593 9.904) 11.708 1.789 ( 0.042 -1.593 13.005) 13.103 1.886 ( 5.041 5.006 14.783) 16.401 1.981 ( -0.738 3.622 2.455) 4.437 2.337 ( 10.046 5.437 -7.434) 13.629 2.666 ( -0.163 -2.393 -7.367) 7.747 3.639 ( -16.500 -16.651 0.521) 23.447 4.180 ( 0.217 1.860 30.295) 30.353 4.390 ( 4.255 0.219 -16.552) 17.091 4.866 ( 3.506 5.019 17.971) 18.985 5.538 ( -10.435 -13.689 3.755) 17.617 6.123 ( 7.931 -7.047 -1.186) 10.676 6.175 ( -7.722 9.238 -3.671) 12.587 6.566 ( 8.356 10.152 -18.351) 22.575 6.700 ( -0.257 2.250 -3.007) 3.764 6.924 ( 7.020 7.340 -0.884) 10.195 7.489 ( -1.531 -1.984 7.267) 7.687 8.654 ( -8.383 -5.685 -14.952) 18.060 ======================= Grid point 335 (108/175) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 1.160 -4.700 5.575) 7.384 1.781 ( -0.745 0.210 8.304) 8.340 1.958 ( 1.877 4.173 15.723) 16.375 2.010 ( 3.009 -4.019 -1.895) 5.366 2.490 ( 2.553 0.010 -8.124) 8.515 2.762 ( 12.101 8.342 -5.693) 15.762 3.300 ( -16.402 -21.565 -5.007) 27.553 4.055 ( -9.581 15.086 13.312) 22.284 4.545 ( 7.507 -4.944 3.221) 9.548 4.890 ( -1.783 1.257 18.422) 18.550 5.381 ( -3.235 -5.000 5.432) 8.061 5.995 ( -9.635 11.438 2.605) 15.181 6.256 ( 5.547 -3.698 -4.877) 8.260 6.610 ( -1.717 4.287 -7.771) 9.039 6.902 ( 16.582 -1.269 -13.770) 21.591 7.061 ( 6.339 -0.019 -0.572) 6.365 7.447 ( -2.421 -2.260 5.734) 6.621 8.420 ( -14.355 -3.336 -12.705) 19.458 ======================= Grid point 336 (109/175) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 4.697 -3.553 -0.264) 5.896 1.762 ( -1.244 1.364 5.237) 5.552 1.972 ( 0.232 3.605 13.885) 14.348 2.048 ( -0.608 -5.360 -6.362) 8.341 2.538 ( 4.878 -8.724 -2.074) 10.208 2.950 ( -9.941 -17.399 -11.456) 23.082 3.124 ( 13.729 12.602 -1.468) 18.694 3.812 ( -14.583 19.182 0.512) 24.101 4.656 ( 3.853 -5.549 12.340) 14.068 4.813 ( -4.709 -3.784 16.850) 17.900 5.424 ( 6.451 3.639 8.988) 11.647 5.795 ( -10.050 10.060 9.013) 16.836 6.363 ( 5.234 -1.661 -6.690) 8.655 6.556 ( -3.593 0.992 -6.088) 7.138 7.166 ( 5.493 -5.083 -2.176) 7.794 7.239 ( 10.751 -9.847 -16.524) 22.036 7.429 ( 4.649 3.418 6.059) 8.367 8.093 ( -17.586 -0.543 -10.428) 20.452 ======================= Grid point 337 (110/175) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -3.781 -0.819 0.016) 3.869 1.715 ( 3.781 -0.819 0.016) 3.869 1.999 ( -2.740 -0.171 3.909) 4.777 1.999 ( 2.740 -0.171 3.909) 4.777 2.707 ( -11.084 -16.722 -4.579) 20.578 2.707 ( 11.084 -16.722 -4.579) 20.578 3.478 ( -17.922 19.569 -4.427) 26.902 3.478 ( 17.922 19.569 -4.427) 26.902 4.727 ( -3.695 -5.470 14.711) 16.124 4.727 ( 3.695 -5.470 14.711) 16.124 5.595 ( -9.636 7.647 11.652) 16.944 5.595 ( 9.636 7.647 11.652) 16.944 6.468 ( -4.993 -0.488 -6.606) 8.295 6.468 ( 4.993 -0.488 -6.606) 8.295 7.256 ( -3.529 -9.277 -4.380) 10.849 7.256 ( 3.529 -9.277 -4.380) 10.849 7.724 ( -18.501 2.368 -7.369) 20.054 7.724 ( 18.501 2.368 -7.369) 20.054 ======================= Grid point 342 (111/175) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 0.000 -1.953 7.908) 8.146 1.806 ( 0.000 1.195 11.001) 11.066 1.904 ( 0.000 2.854 13.159) 13.465 2.220 ( 0.000 11.145 -0.285) 11.149 2.266 ( 0.000 7.913 -9.425) 12.306 2.562 ( 0.000 -8.226 -9.240) 12.371 3.581 ( 0.000 -23.425 -2.982) 23.614 3.808 ( 0.000 -9.163 -0.572) 9.181 4.602 ( 0.000 11.316 18.129) 21.371 4.873 ( 0.000 0.613 11.959) 11.975 5.368 ( 0.000 -11.211 3.202) 11.659 5.871 ( 0.000 -7.119 8.845) 11.354 6.337 ( 0.000 3.306 -5.888) 6.753 6.605 ( 0.000 1.560 -10.783) 10.895 7.004 ( 0.000 20.233 -8.119) 21.801 7.068 ( 0.000 11.594 -2.890) 11.948 7.465 ( 0.000 -2.251 6.517) 6.894 8.554 ( 0.000 -12.506 -13.940) 18.728 ======================= Grid point 343 (112/175) ======================= q-point: ( 0.12 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -3.169 -2.666 6.993) 8.127 1.790 ( -0.276 1.840 8.850) 9.043 1.951 ( 1.990 -0.180 9.814) 10.015 2.078 ( -4.367 7.417 1.843) 8.803 2.464 ( 5.097 3.619 -7.380) 9.672 2.617 ( 9.841 -0.003 -9.562) 13.722 3.262 ( -18.575 -18.696 -3.655) 26.607 4.095 ( 15.572 -9.467 9.094) 20.367 4.526 ( -5.237 9.940 7.535) 13.528 4.902 ( 0.166 -1.701 16.219) 16.309 5.324 ( -1.989 -5.513 4.463) 7.367 5.971 ( 8.285 -8.394 4.711) 12.700 6.304 ( -3.172 4.829 -5.690) 8.109 6.654 ( 4.539 -1.327 -9.286) 10.421 6.935 ( -5.758 19.731 -11.974) 23.788 7.081 ( 0.435 8.060 -0.106) 8.073 7.446 ( -1.409 -1.870 6.974) 7.356 8.489 ( -6.231 -11.196 -12.832) 18.134 ======================= Grid point 344 (113/175) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 0.666 -5.111 3.740) 6.369 1.799 ( 0.620 1.338 3.108) 3.440 1.944 ( -1.089 -1.667 -0.509) 2.055 2.053 ( -0.153 4.065 11.586) 12.279 2.466 ( -1.910 -2.542 -3.045) 4.403 2.776 ( -6.393 -16.934 -9.998) 20.678 3.085 ( 10.618 10.305 -0.454) 14.804 4.270 ( -1.003 3.799 30.087) 30.342 4.492 ( 3.858 1.245 -15.868) 16.378 4.825 ( -6.795 -6.683 18.419) 20.739 5.362 ( 5.784 3.403 5.451) 8.646 6.144 ( 7.042 -6.486 -0.878) 9.614 6.207 ( -5.698 7.827 -3.688) 10.360 6.724 ( -2.833 3.557 -2.552) 5.215 6.849 ( 2.512 -0.782 -19.209) 19.388 7.079 ( -0.519 1.718 0.857) 1.989 7.436 ( 1.227 2.257 7.076) 7.528 8.311 ( -11.136 -7.990 -10.032) 16.986 ======================= Grid point 345 (114/175) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 5.640 -6.848 -2.176) 9.135 1.778 ( -3.574 -1.610 -4.437) 5.920 1.945 ( 1.163 -3.105 -0.464) 3.348 2.031 ( -1.911 1.743 9.620) 9.961 2.431 ( -0.693 -3.217 3.746) 4.986 2.583 ( -8.179 -15.819 -0.526) 17.817 3.442 ( 19.793 16.937 -1.042) 26.072 4.128 ( -11.525 12.100 14.761) 22.296 4.577 ( 2.919 -2.047 -2.868) 4.576 4.696 ( -4.974 -6.743 14.215) 16.501 5.534 ( 10.671 7.192 7.105) 14.699 6.012 ( -11.078 11.158 2.761) 15.963 6.308 ( 7.161 -4.213 -6.650) 10.642 6.592 ( -7.283 2.811 -7.321) 10.702 6.963 ( 5.153 -16.372 -11.667) 20.754 7.062 ( -1.119 -5.591 -1.197) 5.827 7.530 ( 8.607 6.181 4.102) 11.363 8.054 ( -13.965 -3.715 -6.305) 15.766 ======================= Grid point 346 (115/175) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -7.587 -5.972 -7.087) 11.977 1.656 ( 7.587 -5.972 -7.087) 11.977 1.985 ( -2.488 -1.121 4.849) 5.564 1.985 ( 2.488 -1.121 4.849) 5.564 2.463 ( -3.911 -7.561 4.707) 9.728 2.463 ( 3.911 -7.561 4.707) 9.728 3.827 ( -17.659 15.500 4.678) 23.958 3.827 ( 17.659 15.500 4.678) 23.958 4.625 ( -2.490 -4.003 6.559) 8.078 4.625 ( 2.490 -4.003 6.559) 8.078 5.771 ( -12.311 9.871 6.965) 17.249 5.771 ( 12.311 9.871 6.965) 17.249 6.449 ( -6.951 -1.658 -8.493) 11.100 6.449 ( 6.951 -1.658 -8.493) 11.100 7.032 ( -2.066 -12.861 -5.265) 14.049 7.032 ( 2.066 -12.861 -5.265) 14.049 7.767 ( -13.833 1.808 -1.634) 14.046 7.767 ( 13.833 1.808 -1.634) 14.046 ======================= Grid point 351 (116/175) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 0.000 6.681 1.363) 6.819 1.869 ( 0.000 -5.132 6.203) 8.051 1.873 ( 0.000 6.130 7.662) 9.812 2.343 ( 0.000 -13.646 -5.961) 14.891 2.434 ( 0.000 10.499 -4.214) 11.313 2.505 ( 0.000 12.875 -12.530) 17.966 3.208 ( 0.000 -12.633 -1.019) 12.674 3.541 ( 0.000 -17.259 -8.753) 19.352 4.768 ( 0.000 4.786 19.580) 20.157 4.859 ( 0.000 -1.618 9.702) 9.836 5.316 ( 0.000 5.660 9.335) 10.917 5.710 ( 0.000 -9.506 13.471) 16.487 6.410 ( 0.000 4.255 -5.694) 7.108 6.581 ( 0.000 -3.232 -5.814) 6.652 7.250 ( 0.000 7.066 -2.311) 7.435 7.388 ( 0.000 5.332 -11.267) 12.465 7.471 ( 0.000 15.296 3.711) 15.740 8.261 ( 0.000 -17.375 -11.659) 20.924 ======================= Grid point 352 (117/175) ======================= q-point: ( 0.12 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -5.134 6.225 0.843) 8.113 1.827 ( -2.328 -1.810 2.025) 3.577 1.921 ( 2.335 1.606 7.385) 7.910 2.240 ( -7.910 5.999 -5.607) 11.402 2.357 ( 0.450 -8.713 0.797) 8.761 2.632 ( -2.777 -5.826 -10.496) 12.322 3.120 ( 5.040 8.526 -1.605) 10.033 3.824 ( 18.576 -17.909 -3.685) 26.064 4.683 ( -5.985 5.604 13.701) 15.966 4.832 ( -3.992 -4.051 12.659) 13.878 5.363 ( 4.774 8.207 9.264) 13.265 5.791 ( 7.187 -10.272 10.171) 16.143 6.393 ( -1.594 4.724 -6.289) 8.026 6.593 ( 1.147 -4.516 -6.135) 7.703 7.194 ( -5.465 5.869 -1.545) 8.167 7.281 ( -9.750 6.472 -11.388) 16.329 7.500 ( 2.588 13.178 4.183) 14.066 8.221 ( -3.895 -16.200 -10.173) 19.522 ======================= Grid point 353 (118/175) ======================= q-point: ( 0.25 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -3.266 3.003 -0.827) 4.513 1.761 ( -4.452 -7.127 -5.866) 10.248 1.957 ( 0.897 3.711 4.395) 5.822 2.118 ( -4.764 1.624 -1.340) 5.208 2.379 ( 1.485 -6.724 6.319) 9.346 2.460 ( -8.525 -10.013 1.268) 13.212 3.406 ( 18.156 19.470 -1.280) 26.653 4.145 ( 11.235 -14.131 10.932) 21.105 4.582 ( -3.065 5.021 0.634) 5.917 4.714 ( -6.500 -3.786 11.009) 13.333 5.499 ( 8.409 10.158 7.057) 14.957 5.967 ( 9.660 -10.953 3.625) 15.048 6.343 ( -3.660 6.201 -6.826) 9.922 6.624 ( 1.870 -8.396 -7.545) 11.442 6.971 ( -15.747 7.429 -8.497) 19.374 7.102 ( -7.405 0.106 -1.604) 7.578 7.566 ( 3.977 11.173 4.110) 12.552 8.108 ( -7.040 -12.642 -6.287) 15.777 ======================= Grid point 354 (119/175) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 2.358 -2.504 -4.335) 5.534 1.645 ( -6.832 -10.556 -10.950) 16.673 1.955 ( -0.413 2.478 1.350) 2.852 2.032 ( -3.778 -1.204 0.545) 4.003 2.372 ( -0.544 -2.958 10.953) 11.358 2.402 ( 0.450 -3.237 11.110) 11.581 3.763 ( 16.383 15.714 8.437) 24.218 4.216 ( -3.919 -3.807 28.451) 28.971 4.578 ( 1.608 1.547 -14.018) 14.194 4.614 ( -2.718 -0.905 2.134) 3.572 5.704 ( 11.982 10.486 3.552) 16.313 6.151 ( 4.871 -5.222 -3.205) 7.828 6.241 ( -3.684 5.119 -5.430) 8.322 6.607 ( -10.019 -8.890 -14.415) 19.677 6.720 ( -0.907 0.122 -1.697) 1.928 6.948 ( -7.838 -6.207 -1.269) 10.078 7.662 ( 5.609 7.305 4.051) 10.062 7.951 ( -8.134 -6.552 -1.425) 10.541 ======================= Grid point 355 (120/175) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -6.570 -7.922 -8.994) 13.668 1.503 ( 6.570 -7.922 -8.994) 13.668 1.970 ( -2.086 -0.285 0.981) 2.322 1.970 ( 2.086 -0.285 0.981) 2.322 2.391 ( -1.377 -1.114 13.055) 13.175 2.391 ( 1.377 -1.114 13.055) 13.175 4.049 ( -11.637 6.759 21.982) 25.774 4.049 ( 11.637 6.759 21.982) 25.774 4.595 ( -0.096 0.845 -8.623) 8.664 4.595 ( 0.096 0.845 -8.623) 8.664 5.970 ( -13.602 10.584 -0.138) 17.235 5.970 ( 13.602 10.584 -0.138) 17.235 6.384 ( -10.042 -5.821 -10.283) 15.507 6.384 ( 10.042 -5.821 -10.283) 15.507 6.801 ( -6.233 -9.326 -2.647) 11.525 6.801 ( 6.233 -9.326 -2.647) 11.525 7.793 ( -7.302 0.913 2.434) 7.751 7.793 ( 7.302 0.913 2.434) 7.751 ======================= Grid point 360 (121/175) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 0.000 -8.271 1.142) 8.349 1.735 ( 0.000 8.271 1.142) 8.349 2.063 ( 0.000 -13.287 0.062) 13.287 2.063 ( 0.000 13.287 0.062) 13.287 2.601 ( 0.000 -4.712 -9.134) 10.277 2.601 ( 0.000 4.712 -9.134) 10.277 3.212 ( 0.000 -13.037 -5.166) 14.023 3.212 ( 0.000 13.037 -5.166) 14.023 4.823 ( 0.000 -1.964 12.042) 12.201 4.823 ( 0.000 1.964 12.042) 12.201 5.503 ( 0.000 -11.309 14.938) 18.736 5.503 ( 0.000 11.309 14.938) 18.736 6.499 ( 0.000 -4.721 -5.199) 7.023 6.499 ( 0.000 4.721 -5.199) 7.023 7.352 ( 0.000 -3.708 -1.618) 4.046 7.352 ( 0.000 3.708 -1.618) 4.046 7.884 ( 0.000 -21.060 -9.344) 23.040 7.884 ( 0.000 21.060 -9.344) 23.040 ======================= Grid point 362 (122/175) ======================= q-point: ( 0.12 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -4.739 -9.835 -1.744) 11.055 1.687 ( -4.739 9.835 -1.744) 11.055 2.070 ( 0.527 -11.641 0.570) 11.667 2.070 ( 0.527 11.641 0.570) 11.667 2.460 ( -9.121 -9.610 -2.826) 13.548 2.460 ( -9.121 9.610 -2.826) 13.548 3.440 ( 17.679 -20.171 -5.130) 27.308 3.440 ( 17.679 20.171 -5.130) 27.308 4.763 ( -5.108 -3.316 11.339) 12.871 4.763 ( -5.108 3.316 11.339) 12.871 5.573 ( 6.219 -11.814 12.635) 18.382 5.573 ( 6.219 11.814 12.635) 18.382 6.493 ( -0.657 -5.375 -5.998) 8.081 6.493 ( -0.657 5.375 -5.998) 8.081 7.278 ( -7.183 -2.975 -2.629) 8.207 7.278 ( -7.183 2.975 -2.629) 8.207 7.867 ( -1.530 -19.854 -6.810) 21.045 7.867 ( -1.530 19.854 -6.810) 21.045 ======================= Grid point 364 (123/175) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -6.600 -10.784 -5.938) 13.968 1.563 ( -6.600 10.784 -5.938) 13.968 2.060 ( -2.104 -6.019 -1.655) 6.588 2.060 ( -2.104 6.019 -1.655) 6.588 2.345 ( -1.602 -3.572 8.664) 9.507 2.345 ( -1.602 3.572 8.664) 9.507 3.799 ( 16.144 -20.028 2.770) 25.873 3.799 ( 16.144 20.028 2.770) 25.873 4.657 ( -4.486 -2.915 5.659) 7.788 4.657 ( -4.486 2.915 5.659) 7.788 5.731 ( 9.128 -12.790 7.257) 17.308 5.731 ( 9.128 12.790 7.257) 17.308 6.469 ( -1.834 -7.167 -8.043) 10.928 6.469 ( -1.834 7.167 -8.043) 10.928 7.073 ( -12.483 -3.185 -3.670) 13.395 7.073 ( -12.483 3.185 -3.670) 13.395 7.834 ( -1.520 -14.938 -1.633) 15.103 7.834 ( -1.520 14.938 -1.633) 15.103 ======================= Grid point 366 (124/175) ======================= q-point: ( 0.38 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -3.805 -7.192 -7.882) 11.328 1.454 ( -3.805 7.192 -7.882) 11.328 2.001 ( -2.894 -1.963 -1.976) 4.017 2.001 ( -2.894 1.963 -1.976) 4.017 2.361 ( 1.879 -1.314 14.637) 14.816 2.361 ( 1.879 1.314 14.637) 14.816 4.041 ( 7.277 -12.439 20.546) 25.096 4.041 ( 7.277 12.439 20.546) 25.096 4.608 ( -0.252 -0.997 -8.141) 8.205 4.608 ( -0.252 0.997 -8.141) 8.205 5.939 ( 11.466 -12.908 -0.164) 17.265 5.939 ( 11.466 12.908 -0.164) 17.265 6.401 ( -5.827 -9.379 -9.999) 14.897 6.401 ( -5.827 9.379 -9.999) 14.897 6.822 ( -10.646 -6.562 -2.164) 12.692 6.822 ( -10.646 6.562 -2.164) 12.692 7.810 ( -0.784 -7.673 2.451) 8.093 7.810 ( -0.784 7.673 2.451) 8.093 ======================= Grid point 368 (125/175) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.000 0.000 -8.432) 8.432 1.416 ( 0.000 0.000 -8.432) 8.432 1.968 ( -0.000 0.000 -1.313) 1.313 1.968 ( 0.000 0.000 -1.313) 1.313 2.384 ( -0.000 -0.000 15.863) 15.863 2.384 ( 0.000 0.000 15.863) 15.863 4.107 ( -0.000 0.000 30.298) 30.298 4.107 ( 0.000 0.000 30.299) 30.299 4.616 ( -0.000 0.000 -15.686) 15.686 4.616 ( 0.000 0.000 -15.686) 15.686 6.143 ( -0.000 -0.000 -8.344) 8.344 6.143 ( 0.000 -0.000 -8.344) 8.344 6.253 ( -0.000 0.000 -6.186) 6.186 6.253 ( 0.000 0.000 -6.186) 6.186 6.710 ( -0.000 0.000 -1.223) 1.223 6.710 ( 0.000 0.000 -1.223) 1.223 7.802 ( -0.000 -0.000 3.906) 3.906 7.802 ( 0.000 -0.000 3.906) 3.906 ======================= Grid point 405 (126/175) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 0.000 0.000 0.255) 0.255 1.892 ( 0.000 0.000 -0.426) 0.426 2.015 ( 0.000 0.000 12.745) 12.745 2.255 ( 0.000 0.000 16.216) 16.216 2.282 ( 0.000 0.000 10.893) 10.893 2.504 ( 0.000 0.000 -10.993) 10.993 3.973 ( 0.000 0.000 -16.336) 16.336 3.986 ( 0.000 0.000 -16.662) 16.662 4.643 ( 0.000 0.000 34.981) 34.981 5.255 ( 0.000 0.000 23.525) 23.525 5.846 ( 0.000 0.000 -23.988) 23.988 5.858 ( 0.000 0.000 -7.851) 7.851 6.121 ( 0.000 0.000 1.685) 1.685 6.151 ( 0.000 0.000 -0.168) 0.168 6.621 ( 0.000 0.000 -0.504) 0.504 6.655 ( 0.000 0.000 -2.223) 2.223 7.751 ( 0.000 0.000 13.671) 13.671 8.443 ( 0.000 0.000 -18.704) 18.704 ======================= Grid point 406 (127/175) ======================= q-point: ( 0.12 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 3.619 0.000 1.099) 3.783 1.877 ( -4.965 0.000 8.974) 10.256 2.010 ( 4.379 0.000 0.225) 4.385 2.166 ( -7.343 0.000 6.612) 9.881 2.321 ( 2.508 0.000 11.892) 12.153 2.566 ( 4.819 0.000 -3.178) 5.773 3.831 ( -12.460 0.000 -11.970) 17.279 3.840 ( -12.050 0.000 -15.003) 19.243 4.813 ( 13.704 0.000 29.918) 32.907 5.225 ( -2.905 0.000 19.568) 19.782 5.704 ( -11.406 0.000 -3.894) 12.052 5.913 ( 5.116 0.000 -16.069) 16.864 6.160 ( 2.294 0.000 -1.066) 2.529 6.173 ( 2.830 0.000 -5.810) 6.463 6.675 ( 5.045 0.000 0.936) 5.131 6.771 ( 9.678 0.000 -3.244) 10.207 7.716 ( -3.369 0.000 12.596) 13.039 8.367 ( -7.423 0.000 -17.728) 19.219 ======================= Grid point 407 (128/175) ======================= q-point: ( 0.25 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( -6.065 0.000 7.262) 9.462 1.920 ( 1.788 0.000 5.778) 6.049 2.011 ( -5.335 0.000 -4.363) 6.892 2.166 ( 8.669 0.000 -0.221) 8.672 2.357 ( 1.638 0.000 7.512) 7.689 2.669 ( 5.118 0.000 0.478) 5.140 3.541 ( -16.355 0.000 -12.444) 20.551 3.556 ( -13.943 0.000 -9.535) 16.892 5.077 ( 9.200 0.000 24.820) 26.470 5.150 ( -4.055 0.000 13.366) 13.967 5.522 ( -3.432 0.000 2.409) 4.193 5.973 ( 0.200 0.000 3.184) 3.190 6.204 ( 2.383 0.000 -3.174) 3.969 6.288 ( 7.490 0.000 -17.462) 19.001 6.812 ( 8.433 0.000 0.423) 8.444 6.977 ( 9.622 0.000 -4.806) 10.756 7.627 ( -4.882 0.000 9.779) 10.930 8.156 ( -12.970 0.000 -14.997) 19.828 ======================= Grid point 408 (129/175) ======================= q-point: ( 0.38 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -1.446 0.000 1.210) 1.885 1.809 ( -7.319 0.000 -2.942) 7.888 2.060 ( 4.930 0.000 4.702) 6.812 2.234 ( -2.130 0.000 14.467) 14.623 2.487 ( 11.338 0.000 -11.950) 16.473 2.763 ( 3.458 0.000 -4.808) 5.922 3.228 ( -13.204 0.000 -7.692) 15.281 3.291 ( -11.772 0.000 -6.254) 13.330 5.081 ( -2.380 0.000 9.826) 10.110 5.111 ( -2.869 0.000 12.072) 12.408 5.628 ( 10.484 0.000 16.410) 19.473 5.935 ( -3.685 0.000 12.093) 12.642 6.267 ( 3.954 0.000 -5.018) 6.389 6.393 ( 1.601 0.000 -11.784) 11.892 7.014 ( 10.961 0.000 -8.482) 13.860 7.135 ( 5.635 0.000 -7.025) 9.005 7.546 ( -2.200 0.000 6.609) 6.966 7.866 ( -15.039 0.000 -10.133) 18.135 ======================= Grid point 409 (130/175) ======================= q-point: (-0.50 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -3.818 0.000 -3.477) 5.164 1.692 ( 3.818 0.000 -3.477) 5.164 2.157 ( -4.614 0.000 11.335) 12.238 2.157 ( 4.614 0.000 11.335) 12.238 2.718 ( -9.217 0.000 -15.295) 17.858 2.718 ( 9.217 0.000 -15.295) 17.858 3.116 ( -3.759 0.000 -1.071) 3.908 3.116 ( 3.759 0.000 -1.071) 3.908 5.065 ( -0.900 0.000 9.052) 9.096 5.065 ( 0.900 0.000 9.052) 9.096 5.822 ( -7.736 0.000 17.260) 18.914 5.822 ( 7.736 0.000 17.260) 18.914 6.356 ( -4.198 0.000 -6.461) 7.705 6.356 ( 4.198 0.000 -6.461) 7.705 7.176 ( -2.815 0.000 -11.953) 12.280 7.176 ( 2.815 0.000 -11.953) 12.280 7.601 ( -9.060 0.000 -0.300) 9.065 7.601 ( 9.060 0.000 -0.300) 9.065 ======================= Grid point 414 (131/175) ======================= q-point: ( 0.00 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 0.000 -2.608 4.179) 4.926 1.939 ( 0.000 4.677 -2.402) 5.258 1.996 ( 0.000 -1.833 9.372) 9.549 2.239 ( 0.000 -4.332 8.105) 9.190 2.254 ( 0.000 0.616 14.241) 14.255 2.487 ( 0.000 -1.819 -8.205) 8.404 3.802 ( 0.000 -16.691 -13.586) 21.521 3.844 ( 0.000 -10.879 -14.325) 17.987 4.821 ( 0.000 15.120 31.379) 34.831 5.219 ( 0.000 -3.870 18.165) 18.573 5.658 ( 0.000 -15.012 -3.450) 15.404 5.965 ( 0.000 9.469 -16.989) 19.450 6.128 ( 0.000 1.869 -3.515) 3.981 6.196 ( 0.000 2.504 -2.460) 3.510 6.727 ( 0.000 7.031 -0.307) 7.038 6.768 ( 0.000 12.207 -1.876) 12.351 7.723 ( 0.000 -2.774 13.223) 13.511 8.394 ( 0.000 -5.060 -18.022) 18.719 ======================= Grid point 415 (132/175) ======================= q-point: ( 0.12 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -2.662 -5.904 5.360) 8.406 1.955 ( -2.872 1.108 6.106) 6.838 2.053 ( 6.928 4.468 -2.515) 8.619 2.109 ( -5.759 -3.186 9.324) 11.413 2.303 ( 1.084 -1.690 2.451) 3.168 2.574 ( 6.901 0.384 1.304) 7.034 3.478 ( -17.305 -19.013 -10.739) 27.862 4.030 ( 2.970 1.640 -16.688) 17.029 4.835 ( 2.923 4.294 31.588) 32.012 5.228 ( 0.783 -0.050 15.161) 15.181 5.574 ( -7.128 -10.976 -0.420) 13.095 6.037 ( 4.404 9.545 -14.469) 17.884 6.135 ( 1.343 -0.694 0.689) 1.661 6.228 ( 3.574 4.090 -8.926) 10.449 6.659 ( -0.580 2.512 -1.224) 2.854 6.908 ( 7.829 9.403 -0.542) 12.248 7.687 ( -3.346 -2.712 12.142) 12.884 8.328 ( -6.407 -4.041 -16.926) 18.544 ======================= Grid point 416 (133/175) ======================= q-point: ( 0.25 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -3.379 -6.454 5.853) 9.345 1.919 ( -4.401 -1.951 4.445) 6.553 1.951 ( -1.969 -3.263 -2.230) 4.416 2.236 ( 4.574 2.590 7.241) 8.948 2.330 ( 4.155 1.054 -4.982) 6.573 2.718 ( 6.503 3.191 1.934) 7.497 3.167 ( -12.198 -16.085 -6.339) 21.159 3.935 ( -10.780 16.954 -13.740) 24.340 4.923 ( 3.667 -8.579 22.781) 24.617 5.234 ( -2.546 1.489 13.869) 14.179 5.468 ( 1.079 -3.928 3.938) 5.666 6.050 ( -2.069 6.552 1.720) 7.083 6.188 ( 2.737 -1.261 -2.341) 3.816 6.343 ( 6.041 5.052 -16.860) 18.609 6.736 ( 8.030 -4.941 -2.820) 9.841 7.044 ( 5.234 4.288 -0.904) 6.826 7.603 ( -4.344 -1.985 9.255) 10.415 8.146 ( -11.174 -1.292 -13.838) 17.833 ======================= Grid point 417 (134/175) ======================= q-point: ( 0.38 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( -0.948 -4.664 0.853) 4.835 1.770 ( -7.238 -4.130 -4.231) 9.346 2.023 ( 5.507 -2.978 3.592) 7.218 2.225 ( -3.107 -2.832 9.958) 10.809 2.475 ( 7.524 1.887 -4.382) 8.909 2.753 ( -4.690 -5.544 -5.815) 9.303 3.092 ( 6.745 4.955 -1.264) 8.464 3.656 ( -15.770 20.950 -11.170) 28.502 4.963 ( 1.253 -7.960 13.567) 15.780 5.114 ( -6.718 -3.154 10.634) 12.968 5.638 ( 11.819 0.920 13.142) 17.699 5.983 ( -4.611 4.383 9.242) 11.220 6.249 ( 3.676 -1.526 -5.023) 6.409 6.402 ( -0.630 0.575 -10.583) 10.617 6.942 ( 10.548 -7.094 -9.620) 15.941 7.113 ( 1.480 -2.406 -3.876) 4.796 7.550 ( 0.292 1.220 5.623) 5.761 7.895 ( -13.100 2.252 -8.784) 15.932 ======================= Grid point 418 (135/175) ======================= q-point: (-0.50 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -3.892 -4.165 -3.927) 6.922 1.653 ( 3.892 -4.165 -3.927) 6.922 2.137 ( -5.334 -2.981 7.479) 9.658 2.137 ( 5.334 -2.981 7.479) 9.658 2.619 ( -7.064 -4.386 -3.715) 9.107 2.619 ( 7.064 -4.386 -3.715) 9.107 3.335 ( -15.128 17.507 -7.366) 24.282 3.335 ( 15.128 17.507 -7.366) 24.282 5.008 ( -3.601 -5.441 10.640) 12.481 5.008 ( 3.601 -5.441 10.640) 12.481 5.853 ( -8.617 2.703 14.004) 16.663 5.853 ( 8.617 2.703 14.004) 16.663 6.338 ( -4.690 -1.788 -6.989) 8.605 6.338 ( 4.690 -1.788 -6.989) 8.605 7.094 ( -3.861 -7.578 -9.292) 12.597 7.094 ( 3.861 -7.578 -9.292) 12.597 7.652 ( -9.712 4.426 -1.044) 10.724 7.652 ( 9.712 4.426 -1.044) 10.724 ======================= Grid point 423 (136/175) ======================= q-point: ( 0.00 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 0.000 -5.340 8.734) 10.237 1.973 ( 0.000 0.227 5.496) 5.501 2.054 ( 0.000 4.582 -6.563) 8.005 2.123 ( 0.000 -5.626 0.897) 5.697 2.297 ( 0.000 3.645 7.422) 8.269 2.433 ( 0.000 -3.472 -1.807) 3.914 3.435 ( 0.000 -18.695 -7.997) 20.334 3.601 ( 0.000 -13.723 -14.069) 19.653 5.094 ( 0.000 7.531 23.249) 24.438 5.121 ( 0.000 -5.446 10.619) 11.934 5.438 ( 0.000 -2.235 5.910) 6.318 6.034 ( 0.000 -1.452 6.802) 6.955 6.242 ( 0.000 2.633 -3.863) 4.675 6.281 ( 0.000 10.631 -20.584) 23.167 6.913 ( 0.000 11.706 -0.605) 11.721 7.006 ( 0.000 11.138 -3.169) 11.580 7.656 ( 0.000 -3.515 11.779) 12.292 8.249 ( 0.000 -9.687 -15.854) 18.580 ======================= Grid point 424 (137/175) ======================= q-point: ( 0.12 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -5.546 -5.940 6.119) 10.173 1.941 ( -2.501 -1.707 5.410) 6.200 2.016 ( -7.363 -3.301 1.723) 8.251 2.148 ( 4.499 -0.789 -2.463) 5.189 2.321 ( 4.039 5.698 -5.935) 9.165 2.566 ( 9.715 -1.479 6.278) 11.662 3.152 ( -13.857 -12.668 -5.514) 19.568 3.910 ( 16.524 -12.010 -15.161) 25.439 4.937 ( -8.181 2.921 20.644) 22.397 5.211 ( 1.397 -5.189 12.283) 13.407 5.420 ( -0.562 2.152 7.077) 7.418 6.075 ( 3.554 -2.706 5.084) 6.767 6.204 ( -1.966 3.948 -5.882) 7.352 6.356 ( 5.282 7.566 -17.277) 19.587 6.799 ( -7.290 11.361 -2.400) 13.710 7.075 ( 3.166 7.073 -0.306) 7.756 7.628 ( -2.473 -2.666 10.615) 11.221 8.209 ( -3.951 -8.164 -14.476) 17.082 ======================= Grid point 425 (138/175) ======================= q-point: ( 0.25 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -3.527 -8.368 3.242) 9.642 1.813 ( -8.536 -6.943 -1.189) 11.067 1.950 ( -0.195 1.084 1.321) 1.720 2.169 ( -1.312 -6.096 -0.795) 6.286 2.444 ( 6.165 6.028 -1.949) 8.840 2.710 ( 1.402 -4.075 6.332) 7.660 3.043 ( 6.416 5.027 -2.496) 8.524 4.133 ( 3.519 1.586 -17.272) 17.698 4.814 ( -3.126 -2.075 21.404) 21.730 5.145 ( -6.816 -9.196 11.587) 16.287 5.474 ( 6.327 5.583 6.553) 10.684 6.150 ( 3.163 -2.600 0.952) 4.204 6.162 ( -2.451 3.709 -1.278) 4.625 6.452 ( 2.197 3.647 -18.486) 18.970 6.693 ( -1.203 2.452 -0.906) 2.878 7.099 ( -0.901 1.105 0.856) 1.663 7.582 ( -1.151 0.708 7.371) 7.494 8.094 ( -7.235 -4.318 -10.787) 13.688 ======================= Grid point 426 (139/175) ======================= q-point: ( 0.38 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( -0.161 -9.181 -0.923) 9.229 1.647 ( -7.567 -8.450 -6.201) 12.927 1.975 ( 2.561 -1.661 1.607) 3.450 2.120 ( -3.298 -6.656 0.366) 7.437 2.545 ( 4.187 3.719 5.420) 7.793 2.680 ( -2.325 0.357 9.565) 9.850 3.326 ( 18.078 16.167 -7.356) 25.344 4.032 ( -12.236 16.258 -14.200) 24.813 4.811 ( 1.966 -7.116 16.215) 17.816 4.994 ( -7.171 -8.359 12.455) 16.626 5.666 ( 11.933 2.435 6.292) 13.709 6.077 ( -5.958 4.562 3.417) 8.245 6.213 ( 3.120 -2.330 -2.938) 4.878 6.402 ( -5.422 -1.079 -11.592) 12.842 6.775 ( 7.050 -8.258 -5.533) 12.187 7.038 ( -4.853 -5.143 -1.321) 7.194 7.611 ( 4.303 4.906 3.574) 7.440 7.926 ( -9.048 0.528 -5.803) 10.761 ======================= Grid point 427 (140/175) ======================= q-point: (-0.50 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -4.303 -8.963 -5.199) 11.220 1.523 ( 4.303 -8.963 -5.199) 11.220 2.044 ( -3.975 -5.210 1.222) 6.666 2.044 ( 3.975 -5.210 1.222) 6.666 2.623 ( -3.456 3.521 9.617) 10.809 2.623 ( 3.456 3.521 9.617) 10.809 3.706 ( -18.604 19.585 -11.171) 29.231 3.706 ( 18.604 19.585 -11.171) 29.231 4.875 ( -4.446 -7.626 13.108) 15.803 4.875 ( 4.446 -7.626 13.108) 15.803 5.908 ( -10.830 2.628 6.579) 12.941 5.908 ( 10.830 2.628 6.579) 12.941 6.291 ( -4.843 -2.962 -7.208) 9.175 6.291 ( 4.843 -2.962 -7.208) 9.175 6.919 ( -6.748 -9.507 -5.067) 12.712 6.919 ( 6.748 -9.507 -5.067) 12.712 7.745 ( -8.391 4.626 -0.679) 9.606 7.745 ( 8.391 4.626 -0.679) 9.606 ======================= Grid point 432 (141/175) ======================= q-point: ( 0.00 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.000 -0.113 4.289) 4.291 1.911 ( 0.000 -10.989 -3.806) 11.629 2.010 ( 0.000 3.493 5.308) 6.354 2.172 ( 0.000 0.378 -7.430) 7.439 2.379 ( 0.000 4.267 -0.578) 4.306 2.392 ( 0.000 1.228 -0.398) 1.291 3.145 ( 0.000 -9.582 -3.139) 10.083 3.323 ( 0.000 -14.027 -11.072) 17.870 5.030 ( 0.000 -3.435 6.377) 7.243 5.056 ( 0.000 -4.981 7.205) 8.759 5.617 ( 0.000 13.591 20.621) 24.697 5.973 ( 0.000 -4.680 11.923) 12.809 6.307 ( 0.000 4.088 -4.924) 6.400 6.416 ( 0.000 2.437 -11.956) 12.202 7.148 ( 0.000 10.536 -7.668) 13.031 7.180 ( 0.000 6.475 -4.211) 7.724 7.623 ( 0.000 1.682 8.313) 8.482 8.024 ( 0.000 -13.052 -11.516) 17.406 ======================= Grid point 433 (142/175) ======================= q-point: ( 0.12 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -6.990 -0.280 2.261) 7.352 1.825 ( -7.612 -10.200 -2.836) 13.039 2.007 ( -1.010 2.449 1.404) 2.998 2.112 ( -2.935 -1.772 -4.098) 5.343 2.434 ( 4.170 3.699 -3.187) 6.420 2.518 ( 7.929 -2.982 6.986) 10.980 3.061 ( 1.861 4.378 -3.116) 5.687 3.616 ( 19.446 -17.235 -12.930) 29.024 4.945 ( -5.965 -0.477 9.419) 11.160 5.056 ( -2.139 -7.302 7.616) 10.766 5.627 ( 0.970 13.649 17.159) 21.947 6.000 ( 2.481 -5.164 10.001) 11.526 6.275 ( -2.438 4.085 -6.189) 7.806 6.430 ( 0.667 -0.393 -10.717) 10.745 7.042 ( -8.757 11.274 -7.704) 16.222 7.173 ( -2.149 2.884 -2.161) 4.196 7.623 ( 0.321 3.438 6.783) 7.611 8.014 ( -1.138 -11.612 -9.998) 15.365 ======================= Grid point 434 (143/175) ======================= q-point: ( 0.25 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -6.044 -2.511 -0.495) 6.563 1.638 ( -9.956 -10.770 -5.505) 15.666 1.979 ( -1.498 1.712 -0.549) 2.340 2.064 ( -2.337 -3.901 -2.691) 5.284 2.521 ( 4.552 2.832 5.631) 7.775 2.641 ( 4.680 -2.888 14.194) 15.222 3.279 ( 17.481 17.160 -8.364) 25.885 3.997 ( 16.742 -14.035 -15.424) 26.743 4.816 ( -6.371 1.318 13.649) 15.121 4.967 ( -6.289 -7.725 10.787) 14.683 5.660 ( 2.629 12.299 9.285) 15.633 6.064 ( 3.534 -6.183 5.597) 9.058 6.225 ( -2.569 3.223 -5.338) 6.744 6.420 ( -2.062 -5.326 -12.165) 13.439 6.834 ( -10.348 9.353 -3.926) 14.491 7.083 ( -6.661 -2.734 -0.749) 7.239 7.651 ( 2.564 6.292 3.935) 7.851 7.976 ( -2.625 -7.689 -6.308) 10.286 ======================= Grid point 435 (144/175) ======================= q-point: ( 0.38 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -1.631 -5.608 -3.455) 6.786 1.455 ( -7.668 -10.232 -7.215) 14.682 1.957 ( -0.397 -0.234 -0.352) 0.580 2.013 ( -2.562 -3.868 -1.421) 4.852 2.621 ( 4.954 4.144 12.733) 14.278 2.708 ( 1.645 0.830 15.791) 15.898 3.680 ( 20.710 19.406 -11.157) 30.495 4.216 ( 2.524 0.422 -18.022) 18.203 4.709 ( -3.061 -2.404 18.782) 19.181 4.830 ( -6.453 -7.333 13.003) 16.264 5.757 ( 7.413 7.293 1.868) 10.566 6.112 ( -1.815 -4.649 -1.073) 5.105 6.172 ( -0.650 1.235 -1.736) 2.227 6.330 ( -6.339 -5.918 -12.039) 14.837 6.702 ( -1.505 1.462 -0.396) 2.135 6.920 ( -8.860 -6.769 -1.319) 11.227 7.724 ( 4.461 6.189 2.126) 7.920 7.909 ( -3.953 -2.374 -2.371) 5.185 ======================= Grid point 436 (145/175) ======================= q-point: (-0.50 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -3.402 -8.307 -6.262) 10.945 1.341 ( 3.402 -8.307 -6.262) 10.945 1.969 ( -1.564 -2.398 -0.459) 2.900 1.969 ( 1.564 -2.398 -0.459) 2.900 2.700 ( -2.434 3.440 15.440) 16.005 2.700 ( 2.434 3.440 15.440) 16.005 4.062 ( -15.615 15.848 -13.809) 26.186 4.062 ( 15.615 15.848 -13.809) 26.186 4.725 ( -3.723 -7.428 15.628) 17.700 4.725 ( 3.723 -7.428 15.628) 17.700 5.951 ( -10.767 1.762 -2.292) 11.148 5.951 ( 10.767 1.762 -2.292) 11.148 6.224 ( -3.878 -3.674 -4.974) 7.299 6.224 ( 3.878 -3.674 -4.974) 7.299 6.759 ( -6.222 -6.079 -1.504) 8.828 6.759 ( 6.222 -6.079 -1.504) 8.828 7.820 ( -4.756 2.785 0.436) 5.529 7.820 ( 4.756 2.785 0.436) 5.529 ======================= Grid point 441 (146/175) ======================= q-point: ( 0.00 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 0.000 -8.279 -2.641) 8.690 1.711 ( 0.000 8.279 -2.641) 8.690 2.101 ( 0.000 -5.359 2.870) 6.079 2.101 ( 0.000 5.359 2.870) 6.079 2.432 ( 0.000 -0.068 -6.426) 6.426 2.432 ( 0.000 0.068 -6.426) 6.426 3.108 ( 0.000 -6.019 -4.478) 7.502 3.108 ( 0.000 6.019 -4.478) 7.502 5.000 ( 0.000 -0.553 5.259) 5.288 5.000 ( 0.000 0.553 5.259) 5.288 5.843 ( 0.000 -9.041 17.562) 19.753 5.843 ( 0.000 9.041 17.562) 19.753 6.392 ( 0.000 -3.866 -6.137) 7.253 6.392 ( 0.000 3.866 -6.137) 7.253 7.250 ( 0.000 -0.128 -6.903) 6.904 7.250 ( 0.000 0.128 -6.903) 6.904 7.767 ( 0.000 -12.140 -2.727) 12.443 7.767 ( 0.000 12.140 -2.727) 12.443 ======================= Grid point 443 (147/175) ======================= q-point: ( 0.12 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( -7.671 -8.362 -3.319) 11.823 1.626 ( -7.671 8.362 -3.319) 11.823 2.067 ( -2.629 -3.010 -0.889) 4.094 2.067 ( -2.629 3.010 -0.889) 4.094 2.472 ( 4.047 -1.534 3.493) 5.561 2.472 ( 4.047 1.534 3.493) 5.561 3.280 ( 15.294 -15.983 -8.628) 23.745 3.280 ( 15.294 15.983 -8.628) 23.745 4.960 ( -3.726 -2.589 6.846) 8.213 4.960 ( -3.726 2.589 6.846) 8.213 5.860 ( 1.547 -9.546 15.326) 18.122 5.860 ( 1.547 9.546 15.326) 18.122 6.367 ( -2.292 -4.918 -7.092) 8.929 6.367 ( -2.292 4.918 -7.092) 8.929 7.179 ( -6.830 -2.746 -5.864) 9.411 7.179 ( -6.830 2.746 -5.864) 9.411 7.778 ( 1.125 -11.472 -2.282) 11.751 7.778 ( 1.125 11.472 -2.282) 11.751 ======================= Grid point 445 (148/175) ======================= q-point: ( 0.25 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -8.786 -7.034 -4.657) 12.180 1.449 ( -8.786 7.034 -4.657) 12.180 2.012 ( -2.649 -1.855 -2.074) 3.842 2.012 ( -2.649 1.855 -2.074) 3.842 2.581 ( 6.047 -3.287 12.595) 14.353 2.581 ( 6.047 3.287 12.595) 14.353 3.652 ( 20.103 -19.811 -12.390) 30.823 3.652 ( 20.103 19.811 -12.390) 30.823 4.860 ( -5.983 -3.480 10.215) 12.339 4.860 ( -5.983 3.480 10.215) 12.339 5.898 ( 2.050 -10.939 9.343) 14.532 5.898 ( 2.050 10.939 9.343) 14.532 6.306 ( -3.563 -5.374 -8.424) 10.608 6.306 ( -3.563 5.374 -8.424) 10.608 6.994 ( -10.722 -6.501 -3.578) 13.040 6.994 ( -10.722 6.501 -3.578) 13.040 7.807 ( 1.586 -9.053 -0.975) 9.242 7.807 ( 1.586 9.053 -0.975) 9.242 ======================= Grid point 447 (149/175) ======================= q-point: ( 0.38 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -5.100 -3.972 -5.988) 8.812 1.304 ( -5.100 3.972 -5.988) 8.812 1.966 ( -1.802 -1.253 -1.258) 2.530 1.966 ( -1.802 1.253 -1.258) 2.530 2.690 ( 4.255 -2.568 16.161) 16.908 2.690 ( 4.255 2.568 16.161) 16.908 4.040 ( 16.931 -16.058 -14.073) 27.250 4.040 ( 16.931 16.058 -14.073) 27.250 4.727 ( -6.869 -3.377 14.341) 16.256 4.727 ( -6.869 3.377 14.341) 16.256 5.941 ( 2.191 -10.673 -0.009) 10.896 5.941 ( 2.191 10.673 -0.009) 10.896 6.229 ( -3.879 -3.932 -6.539) 8.560 6.229 ( -3.879 3.932 -6.539) 8.560 6.789 ( -8.330 -6.264 -1.141) 10.485 6.789 ( -8.330 6.264 -1.141) 10.485 7.836 ( 1.093 -4.969 0.399) 5.104 7.836 ( 1.093 4.969 0.399) 5.104 ======================= Grid point 449 (150/175) ======================= q-point: (-0.50 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 0.000 0.000 -6.646) 6.646 1.252 ( 0.000 0.000 -6.646) 6.646 1.946 ( -0.000 0.000 -0.790) 0.790 1.946 ( 0.000 0.000 -0.790) 0.790 2.736 ( -0.000 -0.000 17.040) 17.040 2.736 ( 0.000 -0.000 17.040) 17.040 4.247 ( -0.000 0.000 -18.438) 18.438 4.247 ( 0.000 0.000 -18.438) 18.438 4.629 ( 0.000 0.000 20.254) 20.254 4.629 ( 0.000 0.000 20.254) 20.254 5.972 ( -0.000 -0.000 -8.041) 8.041 5.972 ( 0.000 -0.000 -8.041) 8.041 6.178 ( -0.000 0.000 -1.718) 1.718 6.178 ( 0.000 0.000 -1.718) 1.718 6.699 ( -0.000 0.000 -0.142) 0.142 6.699 ( 0.000 0.000 -0.142) 0.142 7.847 ( -0.000 0.000 0.954) 0.954 7.847 ( 0.000 0.000 0.954) 0.954 ======================= Grid point 486 (151/175) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 0.000 0.000 -2.966) 2.966 1.836 ( 0.000 0.000 2.966) 2.966 2.268 ( 0.000 0.000 -12.192) 12.192 2.268 ( 0.000 0.000 12.192) 12.192 2.437 ( 0.000 0.000 -0.198) 0.198 2.437 ( 0.000 0.000 0.198) 0.198 3.785 ( 0.000 0.000 -0.466) 0.466 3.785 ( 0.000 0.000 0.466) 0.466 5.296 ( 0.000 0.000 -29.414) 29.414 5.296 ( 0.000 0.000 29.414) 29.414 5.641 ( 0.000 0.000 -13.987) 13.987 5.641 ( 0.000 0.000 13.987) 13.987 6.146 ( 0.000 0.000 -0.663) 0.663 6.146 ( 0.000 0.000 0.663) 0.663 6.624 ( 0.000 0.000 -0.831) 0.831 6.624 ( 0.000 0.000 0.831) 0.831 8.071 ( 0.000 0.000 -17.613) 17.613 8.071 ( 0.000 0.000 17.613) 17.613 ======================= Grid point 488 (152/175) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 4.882 0.000 -2.257) 5.379 1.888 ( 4.882 0.000 2.257) 5.379 2.124 ( -10.213 0.000 -7.666) 12.770 2.124 ( -10.213 0.000 7.666) 12.770 2.529 ( 5.240 0.000 -3.377) 6.234 2.529 ( 5.240 0.000 3.377) 6.234 3.667 ( -10.645 0.000 -0.021) 10.645 3.667 ( -10.645 0.000 0.021) 10.645 5.395 ( 6.061 0.000 -21.928) 22.751 5.395 ( 6.061 0.000 21.928) 22.751 5.575 ( -2.616 0.000 -5.160) 5.785 5.575 ( -2.616 0.000 5.160) 5.785 6.149 ( 0.167 0.000 -0.191) 0.254 6.149 ( 0.167 0.000 0.191) 0.254 6.712 ( 7.531 0.000 -1.068) 7.606 6.712 ( 7.531 0.000 1.068) 7.606 8.014 ( -5.454 0.000 -16.509) 17.386 8.014 ( -5.454 0.000 16.509) 17.386 ======================= Grid point 490 (153/175) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -9.533 0.000 -6.558) 11.571 1.893 ( -9.533 0.000 6.558) 11.571 2.042 ( 7.558 0.000 -5.779) 9.514 2.042 ( 7.558 0.000 5.779) 9.514 2.598 ( 1.176 0.000 -7.438) 7.530 2.598 ( 1.176 0.000 7.438) 7.530 3.413 ( -13.147 0.000 -0.229) 13.149 3.413 ( -13.147 0.000 0.229) 13.149 5.328 ( -7.525 0.000 -1.530) 7.679 5.328 ( -7.525 0.000 1.530) 7.679 5.751 ( 14.708 0.000 -19.732) 24.610 5.751 ( 14.708 0.000 19.732) 24.610 6.150 ( -0.078 0.000 -2.027) 2.028 6.150 ( -0.078 0.000 2.027) 2.028 6.876 ( 7.704 0.000 -2.965) 8.255 6.876 ( 7.704 0.000 2.965) 8.255 7.864 ( -8.877 0.000 -13.104) 15.827 7.864 ( -8.877 0.000 13.104) 15.827 ======================= Grid point 492 (154/175) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -6.620 0.000 -4.029) 7.750 1.719 ( -6.620 0.000 4.029) 7.750 2.223 ( 9.451 0.000 -8.535) 12.735 2.223 ( 9.451 0.000 8.535) 12.735 2.566 ( -4.415 0.000 -11.836) 12.632 2.566 ( -4.415 0.000 11.836) 12.632 3.187 ( -8.206 0.000 -0.963) 8.262 3.187 ( -8.206 0.000 0.963) 8.262 5.200 ( -4.589 0.000 -0.987) 4.694 5.200 ( -4.589 0.000 0.987) 4.694 6.034 ( 11.586 0.000 -19.092) 22.333 6.034 ( 11.586 0.000 19.092) 22.333 6.149 ( 0.188 0.000 -6.348) 6.351 6.149 ( 0.188 0.000 6.348) 6.351 6.996 ( 3.788 0.000 -4.086) 5.572 6.996 ( 3.788 0.000 4.086) 5.572 7.687 ( -7.541 0.000 -7.154) 10.394 7.687 ( -7.541 0.000 7.154) 10.394 ======================= Grid point 494 (155/175) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 2.378 ( -0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.153 ( -0.000 0.000 0.000) 0.000 6.135 ( -0.000 0.000 -0.000) 0.000 6.135 ( 0.000 0.000 -0.000) 0.000 6.180 ( 0.000 0.000 0.000) 0.000 6.180 ( 0.000 0.000 0.000) 0.000 7.030 ( 0.000 0.000 0.000) 0.000 7.030 ( 0.000 0.000 0.000) 0.000 7.604 ( 0.000 0.000 0.000) 0.000 7.604 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 504 (156/175) ======================= q-point: ( 0.00 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 0.000 1.753 -3.783) 4.170 1.855 ( 0.000 1.753 3.783) 4.170 2.202 ( 0.000 -6.252 -9.600) 11.456 2.202 ( 0.000 -6.252 9.600) 11.456 2.439 ( 0.000 -0.101 -1.031) 1.036 2.439 ( 0.000 -0.101 1.031) 1.036 3.651 ( 0.000 -12.164 -0.393) 12.170 3.651 ( 0.000 -12.164 0.393) 12.170 5.404 ( 0.000 3.940 -17.749) 18.181 5.404 ( 0.000 3.940 17.749) 18.181 5.561 ( 0.000 -0.767 -0.776) 1.091 5.561 ( 0.000 -0.767 0.776) 1.091 6.154 ( 0.000 0.463 -2.037) 2.089 6.154 ( 0.000 0.463 2.037) 2.089 6.736 ( 0.000 9.900 -0.464) 9.911 6.736 ( 0.000 9.900 0.464) 9.911 8.033 ( 0.000 -3.785 -17.092) 17.506 8.033 ( 0.000 -3.785 17.092) 17.506 ======================= Grid point 506 (157/175) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( -1.215 -4.614 0.000) 4.771 2.001 ( 8.299 5.570 0.000) 9.995 2.062 ( -6.990 -3.661 0.000) 7.890 2.166 ( -11.656 1.922 0.000) 11.814 2.325 ( 2.876 -12.130 0.000) 12.466 2.648 ( 8.665 3.797 0.000) 9.460 3.346 ( -15.151 -16.387 0.000) 22.318 3.831 ( 3.022 1.103 -0.000) 3.216 5.324 ( -7.138 -9.084 -0.000) 11.553 5.378 ( 2.468 4.677 0.000) 5.288 5.537 ( -3.415 -5.866 0.000) 6.788 5.728 ( 12.342 13.901 -0.000) 18.590 6.151 ( 0.069 0.558 0.000) 0.562 6.171 ( 0.878 0.950 0.000) 1.293 6.647 ( -0.442 2.446 0.000) 2.486 6.903 ( 8.044 10.143 0.000) 12.946 7.934 ( -7.093 -5.396 -0.000) 8.912 8.030 ( -2.678 -0.997 0.000) 2.858 ======================= Grid point 508 (158/175) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -4.025 -9.282 0.000) 10.117 1.899 ( -11.879 -2.347 0.000) 12.108 1.982 ( 0.982 -1.383 -0.000) 1.696 2.210 ( 10.049 9.987 0.000) 14.168 2.363 ( 0.274 -12.710 0.000) 12.713 2.766 ( 1.984 6.105 0.000) 6.420 3.099 ( -7.551 -11.453 0.000) 13.718 3.761 ( -9.206 14.852 0.000) 17.474 5.185 ( -5.811 -8.093 0.000) 9.963 5.376 ( -7.549 -1.448 0.000) 7.686 5.574 ( 12.138 -5.417 0.000) 13.292 5.985 ( 11.926 11.213 -0.000) 16.370 6.152 ( -0.012 0.865 0.000) 0.866 6.177 ( -0.219 1.834 0.000) 1.847 6.716 ( 6.298 -6.020 -0.000) 8.712 7.033 ( 4.306 6.397 -0.000) 7.711 7.766 ( -8.688 -5.021 -0.000) 10.035 7.933 ( -6.638 2.271 0.000) 7.016 ======================= Grid point 510 (159/175) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -4.677 -6.376 0.000) 7.907 1.696 ( -7.630 -3.427 0.000) 8.364 2.081 ( 7.200 -6.089 -0.000) 9.429 2.331 ( -3.427 -12.488 0.000) 12.950 2.409 ( 9.220 10.252 0.000) 13.788 2.710 ( -5.907 4.669 0.000) 7.530 3.085 ( 4.860 2.962 0.000) 5.692 3.513 ( -13.892 18.636 0.000) 23.244 5.106 ( -1.820 -5.858 0.000) 6.134 5.217 ( -6.956 -1.784 0.000) 7.181 5.867 ( 14.837 -7.905 0.000) 16.812 6.144 ( 0.328 -0.181 -0.000) 0.375 6.170 ( 4.075 4.893 -0.000) 6.368 6.170 ( -0.196 1.542 0.000) 1.554 6.857 ( 6.922 -7.837 -0.000) 10.456 7.061 ( -1.721 0.746 0.000) 1.876 7.630 ( -3.522 -1.049 -0.000) 3.675 7.780 ( -7.884 4.704 0.000) 9.181 ======================= Grid point 512 (160/175) ======================= q-point: (-0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -0.937 -4.487 0.000) 4.583 1.608 ( 0.937 -4.487 0.000) 4.583 2.228 ( -6.614 -10.194 0.000) 12.152 2.228 ( 6.614 -10.194 0.000) 12.152 2.575 ( -7.325 8.206 0.000) 11.000 2.575 ( 7.325 8.206 0.000) 11.000 3.250 ( -11.178 13.305 0.000) 17.377 3.250 ( 11.178 13.305 0.000) 17.377 5.116 ( -2.823 -3.612 0.000) 4.584 5.116 ( 2.823 -3.612 0.000) 4.584 6.101 ( -6.454 -3.866 -0.000) 7.524 6.101 ( 6.454 -3.866 -0.000) 7.524 6.178 ( -1.354 0.474 0.000) 1.435 6.178 ( 1.354 0.474 0.000) 1.435 6.982 ( -5.346 -4.778 0.000) 7.170 6.982 ( 5.346 -4.778 0.000) 7.170 7.645 ( -4.553 3.952 0.000) 6.029 7.645 ( 4.553 3.952 0.000) 6.029 ======================= Grid point 522 (161/175) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 0.000 -1.681 -8.514) 8.678 1.875 ( 0.000 -1.681 8.514) 8.678 2.072 ( 0.000 -4.503 -4.718) 6.522 2.072 ( 0.000 -4.503 4.718) 6.522 2.427 ( 0.000 -1.206 -1.675) 2.064 2.427 ( 0.000 -1.206 1.675) 2.064 3.383 ( 0.000 -13.881 -3.135) 14.230 3.383 ( 0.000 -13.881 3.135) 14.230 5.264 ( 0.000 -10.036 -2.454) 10.332 5.264 ( 0.000 -10.036 2.454) 10.332 5.795 ( 0.000 16.107 -24.592) 29.398 5.795 ( 0.000 16.107 24.592) 29.398 6.161 ( 0.000 0.497 -4.518) 4.545 6.161 ( 0.000 0.497 4.518) 4.545 6.944 ( 0.000 10.191 -2.048) 10.395 6.944 ( 0.000 10.191 2.048) 10.395 7.931 ( 0.000 -6.369 -15.053) 16.345 7.931 ( 0.000 -6.369 15.053) 16.345 ======================= Grid point 524 (162/175) ======================= q-point: ( 0.12 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -7.800 -5.883 0.000) 9.770 2.004 ( -3.078 -1.485 0.000) 3.417 2.038 ( -7.067 -13.770 0.000) 15.478 2.079 ( 5.339 1.089 0.000) 5.449 2.254 ( 1.142 5.402 0.000) 5.522 2.681 ( 11.406 -0.327 0.000) 11.411 3.091 ( -10.976 -8.815 0.000) 14.078 3.720 ( 15.019 -11.204 -0.000) 18.738 5.147 ( -6.021 -7.957 0.000) 9.978 5.323 ( 0.293 -10.746 0.000) 10.750 5.623 ( -6.192 15.096 0.000) 16.316 5.994 ( 8.882 11.222 -0.000) 14.312 6.172 ( 1.136 -0.514 0.000) 1.247 6.174 ( 1.125 2.311 -0.000) 2.570 6.781 ( -7.414 9.668 0.000) 12.183 7.071 ( 4.422 6.581 -0.000) 7.929 7.818 ( -6.665 -5.944 -0.000) 8.931 7.976 ( 0.343 -4.399 0.000) 4.413 ======================= Grid point 526 (163/175) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -5.435 -10.230 0.000) 11.584 1.794 ( -12.596 -8.955 0.000) 15.455 1.967 ( -0.304 -0.197 0.000) 0.362 2.141 ( 0.230 -8.612 0.000) 8.615 2.412 ( 10.476 10.143 0.000) 14.582 2.828 ( 1.079 1.026 0.000) 1.488 3.017 ( 6.055 2.715 0.000) 6.636 3.923 ( 3.628 0.763 -0.000) 3.708 5.041 ( -4.158 -6.235 0.000) 7.495 5.265 ( -5.663 -8.902 0.000) 10.551 5.588 ( 3.530 7.024 0.000) 7.861 6.118 ( 3.018 2.021 -0.000) 3.633 6.195 ( 0.715 -0.358 -0.000) 0.800 6.209 ( 2.019 4.464 0.000) 4.899 6.684 ( -1.442 2.953 0.000) 3.286 7.109 ( -1.069 1.135 -0.000) 1.560 7.690 ( -4.946 -2.121 -0.000) 5.381 7.946 ( -3.182 -0.953 0.000) 3.321 ======================= Grid point 528 (164/175) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -2.654 -10.804 0.000) 11.125 1.577 ( -8.409 -8.860 0.000) 12.215 1.991 ( 2.443 -3.148 0.000) 3.985 2.115 ( -2.428 -8.777 0.000) 9.107 2.611 ( 8.694 10.068 -0.000) 13.303 2.811 ( -1.615 6.042 0.000) 6.254 3.240 ( 14.152 11.693 0.000) 18.357 3.846 ( -10.491 13.909 0.000) 17.421 4.991 ( -0.539 -5.485 0.000) 5.512 5.131 ( -6.700 -6.728 0.000) 9.495 5.756 ( 11.915 -2.709 0.000) 12.219 6.134 ( -1.594 -1.020 -0.000) 1.892 6.196 ( -0.430 0.567 -0.000) 0.712 6.212 ( -1.916 -0.548 0.000) 1.993 6.726 ( 5.010 -4.677 0.000) 6.854 7.022 ( -7.079 -4.517 0.000) 8.397 7.656 ( 1.732 3.504 -0.000) 3.909 7.856 ( -5.532 2.753 0.000) 6.180 ======================= Grid point 530 (165/175) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -2.333 -9.602 0.000) 9.882 1.468 ( 2.333 -9.602 0.000) 9.882 2.053 ( -3.415 -6.869 0.000) 7.671 2.053 ( 3.415 -6.869 0.000) 7.671 2.749 ( -4.872 8.902 -0.000) 10.148 2.749 ( 4.872 8.902 0.000) 10.148 3.558 ( -16.401 17.133 0.000) 23.718 3.558 ( 16.401 17.133 0.000) 23.718 5.023 ( -3.627 -5.655 0.000) 6.718 5.023 ( 3.627 -5.655 0.000) 6.718 6.003 ( -10.906 -5.463 -0.000) 12.197 6.003 ( 10.906 -5.463 -0.000) 12.197 6.189 ( -0.019 0.245 0.000) 0.246 6.189 ( 0.019 0.245 0.000) 0.246 6.862 ( -7.930 -6.914 0.000) 10.521 6.862 ( 7.930 -6.914 0.000) 10.521 7.738 ( -5.612 5.017 0.000) 7.527 7.738 ( 5.612 5.017 0.000) 7.527 ======================= Grid point 540 (166/175) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 0.000 -7.369 -8.148) 10.986 1.758 ( 0.000 -7.369 8.148) 10.986 2.086 ( 0.000 3.728 -2.571) 4.528 2.086 ( 0.000 3.728 2.571) 4.528 2.393 ( 0.000 -2.094 -0.153) 2.100 2.393 ( 0.000 -2.094 0.153) 2.100 3.151 ( 0.000 -9.084 -3.698) 9.808 3.151 ( 0.000 -9.084 3.698) 9.808 5.106 ( 0.000 -5.722 -0.824) 5.781 5.106 ( 0.000 -5.722 0.824) 5.781 6.053 ( 0.000 7.863 -18.519) 20.119 6.053 ( 0.000 7.863 18.519) 20.119 6.193 ( 0.000 3.919 -5.111) 6.441 6.193 ( 0.000 3.919 5.111) 6.441 7.104 ( 0.000 5.856 -1.823) 6.133 7.104 ( 0.000 5.856 1.823) 6.133 7.806 ( 0.000 -5.684 -9.841) 11.364 7.806 ( 0.000 -5.684 9.841) 11.364 ======================= Grid point 542 (167/175) ======================= q-point: ( 0.12 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -9.915 -3.893 0.000) 10.652 1.766 ( -5.810 -12.596 0.000) 13.872 2.012 ( -2.676 1.877 0.000) 3.269 2.083 ( -3.613 -0.815 0.000) 3.704 2.386 ( 8.697 7.412 0.000) 11.427 2.637 ( 12.111 -4.139 0.000) 12.798 3.027 ( -0.177 2.468 0.000) 2.475 3.450 ( 17.255 -15.213 -0.000) 23.004 5.036 ( -3.967 -3.205 0.000) 5.100 5.131 ( -0.355 -7.999 0.000) 8.007 5.934 ( -6.989 15.013 0.000) 16.560 6.107 ( 1.828 1.752 0.000) 2.532 6.163 ( -0.179 -0.134 -0.000) 0.223 6.248 ( 1.383 2.883 0.000) 3.197 6.970 ( -8.271 8.907 0.000) 12.155 7.146 ( -0.564 0.931 -0.000) 1.088 7.733 ( -3.121 -1.968 -0.000) 3.690 7.868 ( 2.357 -6.253 0.000) 6.682 ======================= Grid point 544 (168/175) ======================= q-point: ( 0.25 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -7.741 -4.987 0.000) 9.208 1.575 ( -10.942 -11.801 0.000) 16.094 1.971 ( -1.500 0.604 0.000) 1.617 2.033 ( -1.769 -3.234 0.000) 3.686 2.598 ( 10.646 8.753 -0.000) 13.782 2.824 ( 6.117 -1.983 0.000) 6.431 3.172 ( 14.064 12.919 0.000) 19.097 3.795 ( 15.289 -12.796 -0.000) 19.937 4.958 ( -3.418 -1.945 0.000) 3.932 5.087 ( -3.973 -8.243 0.000) 9.151 5.807 ( -4.665 13.875 0.000) 14.638 6.135 ( 0.851 0.492 0.000) 0.983 6.173 ( 0.807 -1.463 -0.000) 1.671 6.227 ( -3.444 -3.631 0.000) 5.005 6.799 ( -7.698 7.745 0.000) 10.920 7.074 ( -6.549 -4.448 -0.000) 7.917 7.702 ( 0.493 3.314 -0.000) 3.350 7.896 ( 0.293 -4.106 0.000) 4.116 ======================= Grid point 546 (169/175) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -3.264 -7.145 0.000) 7.855 1.378 ( -7.861 -10.158 0.000) 12.844 1.953 ( -0.255 -0.924 0.000) 0.959 1.997 ( -1.859 -3.777 0.000) 4.210 2.786 ( 7.618 7.595 -0.000) 10.757 2.904 ( 1.871 2.477 0.000) 3.104 3.523 ( 18.986 16.801 0.000) 25.352 3.992 ( 2.469 -0.128 -0.000) 2.473 4.908 ( -1.317 -2.682 0.000) 2.988 4.986 ( -5.146 -6.914 0.000) 8.619 5.782 ( 2.807 5.395 -0.000) 6.082 6.086 ( -7.327 -4.935 0.000) 8.834 6.171 ( -0.030 -2.150 0.000) 2.150 6.184 ( 0.134 -1.497 0.000) 1.503 6.698 ( -1.599 1.795 0.000) 2.404 6.904 ( -9.292 -6.892 0.000) 11.569 7.747 ( 3.462 5.240 -0.000) 6.281 7.879 ( -1.927 -0.452 0.000) 1.979 ======================= Grid point 548 (170/175) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -2.273 -8.776 0.000) 9.066 1.274 ( 2.273 -8.776 0.000) 9.066 1.963 ( -1.246 -2.695 0.000) 2.969 1.963 ( 1.246 -2.695 0.000) 2.969 2.894 ( -2.943 5.445 0.000) 6.189 2.894 ( 2.943 5.445 0.000) 6.189 3.871 ( -13.476 13.477 0.000) 19.059 3.871 ( 13.476 13.477 0.000) 19.059 4.912 ( -1.865 -5.127 0.000) 5.456 4.912 ( 1.865 -5.127 0.000) 5.456 5.910 ( -8.804 -3.678 0.000) 9.541 5.910 ( 8.804 -3.678 0.000) 9.541 6.179 ( -0.450 -1.135 0.000) 1.221 6.179 ( 0.450 -1.135 0.000) 1.221 6.743 ( -5.736 -4.553 0.000) 7.324 6.743 ( 5.736 -4.553 0.000) 7.324 7.822 ( -3.544 3.244 0.000) 4.804 7.822 ( 3.544 3.244 0.000) 4.804 ======================= Grid point 558 (171/175) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 -0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 -0.000 0.000) 0.000 6.107 ( 0.000 -0.000 -0.000) 0.000 6.107 ( 0.000 0.000 0.000) 0.000 6.262 ( 0.000 0.000 -0.000) 0.000 6.262 ( 0.000 0.000 0.000) 0.000 7.162 ( 0.000 0.000 0.000) 0.000 7.162 ( 0.000 0.000 0.000) 0.000 7.744 ( 0.000 0.000 0.000) 0.000 7.744 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 562 (172/175) ======================= q-point: ( 0.12 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -8.090 -4.904 0.000) 9.461 1.587 ( -8.090 4.904 0.000) 9.461 2.054 ( -4.328 -2.029 0.000) 4.780 2.054 ( -4.328 2.029 0.000) 4.780 2.527 ( 11.374 -6.776 0.000) 13.240 2.527 ( 11.374 6.776 0.000) 13.240 3.175 ( 11.261 -11.913 0.000) 16.393 3.175 ( 11.261 11.913 0.000) 16.393 5.028 ( -2.054 -2.450 0.000) 3.197 5.028 ( -2.054 2.450 0.000) 3.197 6.113 ( 0.406 -1.733 -0.000) 1.780 6.113 ( 0.406 1.733 -0.000) 1.780 6.213 ( -4.482 -5.718 0.000) 7.265 6.213 ( -4.482 5.718 0.000) 7.265 7.107 ( -5.454 -4.785 0.000) 7.255 7.107 ( -5.454 4.785 0.000) 7.255 7.758 ( 1.408 -4.246 0.000) 4.474 7.758 ( 1.408 4.246 0.000) 4.474 ======================= Grid point 566 (173/175) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( -9.456 -5.121 0.000) 10.753 1.398 ( -9.456 5.121 0.000) 10.753 1.991 ( -2.340 -1.423 0.000) 2.739 1.991 ( -2.340 1.423 0.000) 2.739 2.744 ( 9.451 -6.066 0.000) 11.230 2.744 ( 9.451 6.066 0.000) 11.230 3.483 ( 18.122 -17.566 0.000) 25.239 3.483 ( 18.122 17.566 0.000) 25.239 4.971 ( -3.414 -3.349 0.000) 4.782 4.971 ( -3.414 3.349 0.000) 4.782 6.069 ( -6.220 -11.690 -0.000) 13.242 6.069 ( -6.220 11.690 -0.000) 13.242 6.149 ( 0.039 -0.841 0.000) 0.842 6.149 ( 0.039 0.841 0.000) 0.842 6.953 ( -9.135 -7.512 0.000) 11.827 6.953 ( -9.135 7.512 0.000) 11.827 7.797 ( 2.243 -5.610 0.000) 6.042 7.797 ( 2.243 5.610 0.000) 6.042 ======================= Grid point 570 (174/175) ======================= q-point: ( 0.38 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -5.748 -2.847 0.000) 6.414 1.239 ( -5.748 2.847 0.000) 6.414 1.953 ( -1.376 -0.987 0.000) 1.693 1.953 ( -1.376 0.987 0.000) 1.693 2.895 ( 5.241 -3.278 0.000) 6.182 2.895 ( 5.241 3.278 0.000) 6.182 3.842 ( 15.400 -13.968 0.000) 20.791 3.842 ( 15.400 13.968 0.000) 20.791 4.898 ( -3.535 -1.871 0.000) 3.999 4.898 ( -3.535 1.871 0.000) 3.999 5.937 ( -5.731 -9.185 0.000) 10.826 5.937 ( -5.731 9.185 0.000) 10.826 6.159 ( 0.449 -0.620 0.000) 0.765 6.159 ( 0.449 0.620 0.000) 0.765 6.777 ( -7.253 -5.728 0.000) 9.242 6.777 ( -7.253 5.728 0.000) 9.242 7.838 ( 1.593 -3.648 0.000) 3.981 7.838 ( 1.593 3.648 0.000) 3.981 ======================= Grid point 574 (175/175) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 -0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.854 ( 0.000 0.000 0.000) 0.000 4.854 ( 0.000 0.000 0.000) 0.000 5.873 ( -0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 6.163 ( -0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 6.698 ( 0.000 0.000 0.000) 0.000 6.698 ( 0.000 0.000 0.000) 0.000 7.855 ( -0.000 0.000 0.000) 0.000 7.855 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 126.150 145.294 175.826 0.000 0.000 -0.000 3/13824 20.0 29.119 39.157 38.179 0.000 0.000 -0.000 3/13824 30.0 17.082 21.937 23.529 0.000 0.000 -0.000 3/13824 40.0 12.751 15.779 17.949 0.000 0.000 -0.000 3/13824 50.0 10.264 12.421 14.496 0.000 0.000 -0.000 3/13824 60.0 8.615 10.276 12.106 0.000 0.000 -0.000 3/13824 70.0 7.446 8.790 10.377 0.000 0.000 -0.000 3/13824 80.0 6.574 7.703 9.082 0.000 0.000 -0.000 3/13824 90.0 5.898 6.871 8.080 0.000 0.000 -0.000 3/13824 100.0 5.357 6.213 7.283 0.000 0.000 -0.000 3/13824 110.0 4.913 5.677 6.635 0.000 0.000 -0.000 3/13824 120.0 4.540 5.231 6.096 0.000 0.000 -0.000 3/13824 130.0 4.221 4.853 5.640 0.000 0.000 -0.000 3/13824 140.0 3.946 4.527 5.250 0.000 0.000 -0.000 3/13824 150.0 3.705 4.244 4.911 0.000 0.000 -0.000 3/13824 160.0 3.492 3.994 4.614 0.000 0.000 -0.000 3/13824 170.0 3.302 3.773 4.352 0.000 0.000 -0.000 3/13824 180.0 3.132 3.575 4.118 0.000 0.000 -0.000 3/13824 190.0 2.979 3.397 3.908 0.000 0.000 -0.000 3/13824 200.0 2.840 3.236 3.719 0.000 0.000 -0.000 3/13824 210.0 2.713 3.090 3.548 0.000 0.000 -0.000 3/13824 220.0 2.597 2.956 3.391 0.000 0.000 -0.000 3/13824 230.0 2.491 2.834 3.248 0.000 0.000 -0.000 3/13824 240.0 2.393 2.721 3.117 0.000 0.000 -0.000 3/13824 250.0 2.302 2.617 2.996 0.000 0.000 -0.000 3/13824 260.0 2.218 2.520 2.884 0.000 0.000 -0.000 3/13824 270.0 2.139 2.430 2.780 0.000 0.000 -0.000 3/13824 280.0 2.066 2.347 2.683 0.000 0.000 -0.000 3/13824 290.0 1.998 2.269 2.593 0.000 0.000 -0.000 3/13824 300.0 1.934 2.196 2.508 0.000 0.000 -0.000 3/13824 310.0 1.874 2.127 2.429 0.000 0.000 -0.000 3/13824 320.0 1.818 2.063 2.355 0.000 0.000 -0.000 3/13824 330.0 1.765 2.002 2.285 0.000 0.000 -0.000 3/13824 340.0 1.715 1.945 2.220 0.000 0.000 -0.000 3/13824 350.0 1.668 1.891 2.158 0.000 0.000 -0.000 3/13824 360.0 1.623 1.840 2.099 0.000 0.000 -0.000 3/13824 370.0 1.580 1.792 2.043 0.000 0.000 -0.000 3/13824 380.0 1.540 1.746 1.991 0.000 0.000 -0.000 3/13824 390.0 1.502 1.702 1.941 0.000 0.000 -0.000 3/13824 400.0 1.465 1.661 1.893 0.000 0.000 -0.000 3/13824 410.0 1.430 1.621 1.848 0.000 0.000 -0.000 3/13824 420.0 1.397 1.583 1.804 0.000 0.000 -0.000 3/13824 430.0 1.366 1.547 1.763 0.000 0.000 -0.000 3/13824 440.0 1.335 1.513 1.724 0.000 0.000 -0.000 3/13824 450.0 1.306 1.480 1.686 0.000 0.000 -0.000 3/13824 460.0 1.279 1.448 1.650 0.000 0.000 -0.000 3/13824 470.0 1.252 1.418 1.615 0.000 0.000 -0.000 3/13824 480.0 1.227 1.389 1.582 0.000 0.000 -0.000 3/13824 490.0 1.202 1.361 1.551 0.000 0.000 -0.000 3/13824 500.0 1.179 1.335 1.520 0.000 0.000 -0.000 3/13824 510.0 1.156 1.309 1.491 0.000 0.000 -0.000 3/13824 520.0 1.134 1.284 1.462 0.000 0.000 -0.000 3/13824 530.0 1.113 1.260 1.435 0.000 0.000 -0.000 3/13824 540.0 1.093 1.237 1.409 0.000 0.000 -0.000 3/13824 550.0 1.073 1.215 1.384 0.000 0.000 -0.000 3/13824 560.0 1.055 1.194 1.359 0.000 0.000 -0.000 3/13824 570.0 1.036 1.173 1.336 0.000 0.000 -0.000 3/13824 580.0 1.019 1.153 1.313 0.000 0.000 -0.000 3/13824 590.0 1.002 1.134 1.291 0.000 0.000 -0.000 3/13824 600.0 0.985 1.116 1.270 0.000 0.000 -0.000 3/13824 610.0 0.970 1.097 1.249 0.000 0.000 -0.000 3/13824 620.0 0.954 1.080 1.229 0.000 0.000 -0.000 3/13824 630.0 0.939 1.063 1.210 0.000 0.000 -0.000 3/13824 640.0 0.925 1.047 1.191 0.000 0.000 -0.000 3/13824 650.0 0.911 1.031 1.173 0.000 0.000 -0.000 3/13824 660.0 0.897 1.015 1.156 0.000 0.000 -0.000 3/13824 670.0 0.884 1.000 1.139 0.000 0.000 -0.000 3/13824 680.0 0.871 0.986 1.122 0.000 0.000 -0.000 3/13824 690.0 0.859 0.972 1.106 0.000 0.000 -0.000 3/13824 700.0 0.847 0.958 1.090 0.000 0.000 -0.000 3/13824 710.0 0.835 0.945 1.075 0.000 0.000 -0.000 3/13824 720.0 0.823 0.932 1.060 0.000 0.000 -0.000 3/13824 730.0 0.812 0.919 1.046 0.000 0.000 -0.000 3/13824 740.0 0.801 0.907 1.032 0.000 0.000 -0.000 3/13824 750.0 0.791 0.895 1.018 0.000 0.000 -0.000 3/13824 760.0 0.781 0.883 1.005 0.000 0.000 -0.000 3/13824 770.0 0.771 0.872 0.992 0.000 0.000 -0.000 3/13824 780.0 0.761 0.861 0.980 0.000 0.000 -0.000 3/13824 790.0 0.751 0.850 0.967 0.000 0.000 -0.000 3/13824 800.0 0.742 0.840 0.955 0.000 0.000 -0.000 3/13824 810.0 0.733 0.829 0.944 0.000 0.000 -0.000 3/13824 820.0 0.724 0.819 0.932 0.000 0.000 -0.000 3/13824 830.0 0.716 0.809 0.921 0.000 0.000 -0.000 3/13824 840.0 0.707 0.800 0.910 0.000 0.000 -0.000 3/13824 850.0 0.699 0.791 0.900 0.000 0.000 -0.000 3/13824 860.0 0.691 0.782 0.889 0.000 0.000 -0.000 3/13824 870.0 0.683 0.773 0.879 0.000 0.000 -0.000 3/13824 880.0 0.675 0.764 0.869 0.000 0.000 -0.000 3/13824 890.0 0.668 0.755 0.859 0.000 0.000 -0.000 3/13824 900.0 0.660 0.747 0.850 0.000 0.000 -0.000 3/13824 910.0 0.653 0.739 0.841 0.000 0.000 -0.000 3/13824 920.0 0.646 0.731 0.832 0.000 0.000 -0.000 3/13824 930.0 0.639 0.723 0.823 0.000 0.000 -0.000 3/13824 940.0 0.633 0.716 0.814 0.000 0.000 -0.000 3/13824 950.0 0.626 0.708 0.806 0.000 0.000 -0.000 3/13824 960.0 0.620 0.701 0.797 0.000 0.000 -0.000 3/13824 970.0 0.613 0.694 0.789 0.000 0.000 -0.000 3/13824 980.0 0.607 0.687 0.781 0.000 0.000 -0.000 3/13824 990.0 0.601 0.680 0.773 0.000 0.000 -0.000 3/13824 1000.0 0.595 0.673 0.766 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m8812.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:22:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|