----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:46:19]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.685576522636421 0.000000000000000 0.000000000000000 b -1.842788261318211 3.191802896194654 0.000000000000000 c 0.000000000000000 0.000000000000000 8.127971360000000 Atomic positions (fractional): *1 Y 0.66666666666667 0.33333333333333 0.67696357942227 88.906 2 Y 0.33333333333333 0.66666666666667 0.32303642057773 88.906 *3 O 0.66666666666667 0.33333333333333 0.39708944271160 15.999 4 O 0.33333333333333 0.66666666666667 0.60291055728841 15.999 *5 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 *6 N 0.00000000000000 0.00000000000000 0.15184982797889 14.007 7 N 0.00000000000000 0.00000000000000 0.84815017202111 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.685576522636421 0.000000000000000 0.000000000000000 b -1.842788261318211 3.191802896194654 0.000000000000000 c 0.000000000000000 0.000000000000000 8.127971360000000 Atomic positions (fractional): *1 Y 0.66666666666667 0.33333333333333 0.67696357942227 88.906 > 1 2 Y 0.33333333333333 0.66666666666667 0.32303642057773 88.906 > 2 *3 O 0.66666666666667 0.33333333333333 0.39708944271160 15.999 > 3 4 O 0.33333333333333 0.66666666666667 0.60291055728841 15.999 > 4 *5 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 5 *6 N 0.00000000000000 0.00000000000000 0.15184982797889 14.007 > 6 7 N 0.00000000000000 0.00000000000000 0.84815017202111 14.007 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.056729567909263 0.000000000000000 0.000000000000000 b -5.528364783954633 9.575408688583963 0.000000000000000 c 0.000000000000000 0.000000000000000 16.255942720000000 Atomic positions (fractional): *1 Y 0.22222222222222 0.11111111111111 0.33848178971113 88.906 > 1 2 Y 0.55555555555556 0.11111111111111 0.33848178971113 88.906 > 1 3 Y 0.88888888888889 0.11111111111111 0.33848178971113 88.906 > 1 4 Y 0.22222222222222 0.44444444444444 0.33848178971113 88.906 > 1 5 Y 0.55555555555556 0.44444444444444 0.33848178971113 88.906 > 1 6 Y 0.88888888888889 0.44444444444444 0.33848178971113 88.906 > 1 7 Y 0.22222222222222 0.77777777777778 0.33848178971113 88.906 > 1 8 Y 0.55555555555556 0.77777777777778 0.33848178971113 88.906 > 1 9 Y 0.88888888888889 0.77777777777778 0.33848178971113 88.906 > 1 10 Y 0.22222222222222 0.11111111111111 0.83848178971113 88.906 > 1 11 Y 0.55555555555556 0.11111111111111 0.83848178971113 88.906 > 1 12 Y 0.88888888888889 0.11111111111111 0.83848178971113 88.906 > 1 13 Y 0.22222222222222 0.44444444444444 0.83848178971113 88.906 > 1 14 Y 0.55555555555556 0.44444444444444 0.83848178971113 88.906 > 1 15 Y 0.88888888888889 0.44444444444444 0.83848178971113 88.906 > 1 16 Y 0.22222222222222 0.77777777777778 0.83848178971113 88.906 > 1 17 Y 0.55555555555556 0.77777777777778 0.83848178971113 88.906 > 1 18 Y 0.88888888888889 0.77777777777778 0.83848178971113 88.906 > 1 19 Y 0.11111111111111 0.22222222222222 0.16151821028887 88.906 > 2 20 Y 0.44444444444444 0.22222222222222 0.16151821028887 88.906 > 2 21 Y 0.77777777777778 0.22222222222222 0.16151821028887 88.906 > 2 22 Y 0.11111111111111 0.55555555555556 0.16151821028887 88.906 > 2 23 Y 0.44444444444444 0.55555555555556 0.16151821028887 88.906 > 2 24 Y 0.77777777777778 0.55555555555556 0.16151821028887 88.906 > 2 25 Y 0.11111111111111 0.88888888888889 0.16151821028887 88.906 > 2 26 Y 0.44444444444444 0.88888888888889 0.16151821028887 88.906 > 2 27 Y 0.77777777777778 0.88888888888889 0.16151821028887 88.906 > 2 28 Y 0.11111111111111 0.22222222222222 0.66151821028887 88.906 > 2 29 Y 0.44444444444444 0.22222222222222 0.66151821028887 88.906 > 2 30 Y 0.77777777777778 0.22222222222222 0.66151821028887 88.906 > 2 31 Y 0.11111111111111 0.55555555555556 0.66151821028887 88.906 > 2 32 Y 0.44444444444444 0.55555555555556 0.66151821028887 88.906 > 2 33 Y 0.77777777777778 0.55555555555556 0.66151821028887 88.906 > 2 34 Y 0.11111111111111 0.88888888888889 0.66151821028887 88.906 > 2 35 Y 0.44444444444444 0.88888888888889 0.66151821028887 88.906 > 2 36 Y 0.77777777777778 0.88888888888889 0.66151821028887 88.906 > 2 *37 O 0.22222222222222 0.11111111111111 0.19854472135580 15.999 > 3 38 O 0.55555555555556 0.11111111111111 0.19854472135580 15.999 > 3 39 O 0.88888888888889 0.11111111111111 0.19854472135580 15.999 > 3 40 O 0.22222222222222 0.44444444444444 0.19854472135580 15.999 > 3 41 O 0.55555555555556 0.44444444444444 0.19854472135580 15.999 > 3 42 O 0.88888888888889 0.44444444444444 0.19854472135580 15.999 > 3 43 O 0.22222222222222 0.77777777777778 0.19854472135580 15.999 > 3 44 O 0.55555555555556 0.77777777777778 0.19854472135580 15.999 > 3 45 O 0.88888888888889 0.77777777777778 0.19854472135580 15.999 > 3 46 O 0.22222222222222 0.11111111111111 0.69854472135580 15.999 > 3 47 O 0.55555555555556 0.11111111111111 0.69854472135580 15.999 > 3 48 O 0.88888888888889 0.11111111111111 0.69854472135580 15.999 > 3 49 O 0.22222222222222 0.44444444444444 0.69854472135580 15.999 > 3 50 O 0.55555555555556 0.44444444444444 0.69854472135580 15.999 > 3 51 O 0.88888888888889 0.44444444444444 0.69854472135580 15.999 > 3 52 O 0.22222222222222 0.77777777777778 0.69854472135580 15.999 > 3 53 O 0.55555555555556 0.77777777777778 0.69854472135580 15.999 > 3 54 O 0.88888888888889 0.77777777777778 0.69854472135580 15.999 > 3 55 O 0.11111111111111 0.22222222222222 0.30145527864420 15.999 > 4 56 O 0.44444444444444 0.22222222222222 0.30145527864420 15.999 > 4 57 O 0.77777777777778 0.22222222222222 0.30145527864420 15.999 > 4 58 O 0.11111111111111 0.55555555555556 0.30145527864420 15.999 > 4 59 O 0.44444444444444 0.55555555555556 0.30145527864420 15.999 > 4 60 O 0.77777777777778 0.55555555555556 0.30145527864420 15.999 > 4 61 O 0.11111111111111 0.88888888888889 0.30145527864420 15.999 > 4 62 O 0.44444444444444 0.88888888888889 0.30145527864420 15.999 > 4 63 O 0.77777777777778 0.88888888888889 0.30145527864420 15.999 > 4 64 O 0.11111111111111 0.22222222222222 0.80145527864420 15.999 > 4 65 O 0.44444444444444 0.22222222222222 0.80145527864420 15.999 > 4 66 O 0.77777777777778 0.22222222222222 0.80145527864420 15.999 > 4 67 O 0.11111111111111 0.55555555555556 0.80145527864420 15.999 > 4 68 O 0.44444444444444 0.55555555555556 0.80145527864420 15.999 > 4 69 O 0.77777777777778 0.55555555555556 0.80145527864420 15.999 > 4 70 O 0.11111111111111 0.88888888888889 0.80145527864420 15.999 > 4 71 O 0.44444444444444 0.88888888888889 0.80145527864420 15.999 > 4 72 O 0.77777777777778 0.88888888888889 0.80145527864420 15.999 > 4 *73 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 5 74 C 0.33333333333333 0.00000000000000 0.00000000000000 12.011 > 5 75 C 0.66666666666667 0.00000000000000 0.00000000000000 12.011 > 5 76 C 0.00000000000000 0.33333333333333 0.00000000000000 12.011 > 5 77 C 0.33333333333333 0.33333333333333 0.00000000000000 12.011 > 5 78 C 0.66666666666667 0.33333333333333 0.00000000000000 12.011 > 5 79 C 0.00000000000000 0.66666666666667 0.00000000000000 12.011 > 5 80 C 0.33333333333333 0.66666666666667 0.00000000000000 12.011 > 5 81 C 0.66666666666667 0.66666666666667 0.00000000000000 12.011 > 5 82 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 5 83 C 0.33333333333333 0.00000000000000 0.50000000000000 12.011 > 5 84 C 0.66666666666667 0.00000000000000 0.50000000000000 12.011 > 5 85 C 0.00000000000000 0.33333333333333 0.50000000000000 12.011 > 5 86 C 0.33333333333333 0.33333333333333 0.50000000000000 12.011 > 5 87 C 0.66666666666667 0.33333333333333 0.50000000000000 12.011 > 5 88 C 0.00000000000000 0.66666666666667 0.50000000000000 12.011 > 5 89 C 0.33333333333333 0.66666666666667 0.50000000000000 12.011 > 5 90 C 0.66666666666667 0.66666666666667 0.50000000000000 12.011 > 5 *91 N 0.00000000000000 0.00000000000000 0.07592491398944 14.007 > 6 92 N 0.33333333333333 0.00000000000000 0.07592491398944 14.007 > 6 93 N 0.66666666666667 0.00000000000000 0.07592491398944 14.007 > 6 94 N 0.00000000000000 0.33333333333333 0.07592491398944 14.007 > 6 95 N 0.33333333333333 0.33333333333333 0.07592491398944 14.007 > 6 96 N 0.66666666666667 0.33333333333333 0.07592491398944 14.007 > 6 97 N 0.00000000000000 0.66666666666667 0.07592491398944 14.007 > 6 98 N 0.33333333333333 0.66666666666667 0.07592491398944 14.007 > 6 99 N 0.66666666666667 0.66666666666667 0.07592491398944 14.007 > 6 100 N 0.00000000000000 0.00000000000000 0.57592491398944 14.007 > 6 101 N 0.33333333333333 0.00000000000000 0.57592491398944 14.007 > 6 102 N 0.66666666666667 0.00000000000000 0.57592491398944 14.007 > 6 103 N 0.00000000000000 0.33333333333333 0.57592491398944 14.007 > 6 104 N 0.33333333333333 0.33333333333333 0.57592491398944 14.007 > 6 105 N 0.66666666666667 0.33333333333333 0.57592491398944 14.007 > 6 106 N 0.00000000000000 0.66666666666667 0.57592491398944 14.007 > 6 107 N 0.33333333333333 0.66666666666667 0.57592491398944 14.007 > 6 108 N 0.66666666666667 0.66666666666667 0.57592491398944 14.007 > 6 109 N 0.00000000000000 0.00000000000000 0.42407508601056 14.007 > 7 110 N 0.33333333333333 0.00000000000000 0.42407508601056 14.007 > 7 111 N 0.66666666666667 0.00000000000000 0.42407508601056 14.007 > 7 112 N 0.00000000000000 0.33333333333333 0.42407508601056 14.007 > 7 113 N 0.33333333333333 0.33333333333333 0.42407508601056 14.007 > 7 114 N 0.66666666666667 0.33333333333333 0.42407508601056 14.007 > 7 115 N 0.00000000000000 0.66666666666667 0.42407508601056 14.007 > 7 116 N 0.33333333333333 0.66666666666667 0.42407508601056 14.007 > 7 117 N 0.66666666666667 0.66666666666667 0.42407508601056 14.007 > 7 118 N 0.00000000000000 0.00000000000000 0.92407508601056 14.007 > 7 119 N 0.33333333333333 0.00000000000000 0.92407508601056 14.007 > 7 120 N 0.66666666666667 0.00000000000000 0.92407508601056 14.007 > 7 121 N 0.00000000000000 0.33333333333333 0.92407508601056 14.007 > 7 122 N 0.33333333333333 0.33333333333333 0.92407508601056 14.007 > 7 123 N 0.66666666666667 0.33333333333333 0.92407508601056 14.007 > 7 124 N 0.00000000000000 0.66666666666667 0.92407508601056 14.007 > 7 125 N 0.33333333333333 0.66666666666667 0.92407508601056 14.007 > 7 126 N 0.66666666666667 0.66666666666667 0.92407508601056 14.007 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6862864 -0.0000000 0.0000000 0.0000000 3.6862864 0.0000000 0.0000000 0.0000000 5.0488024 -------------------------- Born effective charges -------------------------- 1 Y 3.7816167 -0.0000000 0.0000000 0.0000000 3.7816167 0.0000000 0.0000000 0.0000000 3.9650403 2 Y 3.7816167 -0.0000000 0.0000000 0.0000000 3.7816167 0.0000000 0.0000000 0.0000000 3.9650403 3 O -2.5161157 0.0000000 0.0000000 0.0000000 -2.5161157 0.0000000 0.0000000 0.0000000 -2.6703055 4 O -2.5161157 0.0000000 0.0000000 0.0000000 -2.5161157 0.0000000 0.0000000 0.0000000 -2.6703055 5 C -0.1611598 0.0000000 0.0000000 0.0000000 -0.1611598 0.0000000 0.0000000 0.0000000 4.9886731 6 N -1.1849211 0.0000000 0.0000000 0.0000000 -1.1849211 0.0000000 0.0000000 0.0000000 -3.7890714 7 N -1.1849211 0.0000000 0.0000000 0.0000000 -1.1849211 0.0000000 0.0000000 0.0000000 -3.7890714 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 370 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.021 Solver_block: 80 / 80 - Time: 0.326 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.419 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 370 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:46:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:46:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.685576522636421 0.000000000000000 0.000000000000000 b -1.842788261318211 3.191802896194654 0.000000000000000 c 0.000000000000000 0.000000000000000 8.127971360000000 Atomic positions (fractional): 1 Y 0.66666666666667 0.33333333333333 0.67696357942227 88.906 2 Y 0.33333333333333 0.66666666666667 0.32303642057773 88.906 3 O 0.66666666666667 0.33333333333333 0.39708944271160 15.999 4 O 0.33333333333333 0.66666666666667 0.60291055728841 15.999 5 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 6 N 0.00000000000000 0.00000000000000 0.15184982797889 14.007 7 N 0.00000000000000 0.00000000000000 0.84815017202111 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.056729567909263 0.000000000000000 0.000000000000000 b -5.528364783954633 9.575408688583963 0.000000000000000 c 0.000000000000000 0.000000000000000 16.255942720000000 Atomic positions (fractional): 1 Y 0.22222222222222 0.11111111111111 0.33848178971113 88.906 > 1 2 Y 0.55555555555556 0.11111111111111 0.33848178971113 88.906 > 1 3 Y 0.88888888888889 0.11111111111111 0.33848178971113 88.906 > 1 4 Y 0.22222222222222 0.44444444444444 0.33848178971113 88.906 > 1 5 Y 0.55555555555556 0.44444444444444 0.33848178971113 88.906 > 1 6 Y 0.88888888888889 0.44444444444444 0.33848178971113 88.906 > 1 7 Y 0.22222222222222 0.77777777777778 0.33848178971113 88.906 > 1 8 Y 0.55555555555556 0.77777777777778 0.33848178971113 88.906 > 1 9 Y 0.88888888888889 0.77777777777778 0.33848178971113 88.906 > 1 10 Y 0.22222222222222 0.11111111111111 0.83848178971113 88.906 > 1 11 Y 0.55555555555556 0.11111111111111 0.83848178971113 88.906 > 1 12 Y 0.88888888888889 0.11111111111111 0.83848178971113 88.906 > 1 13 Y 0.22222222222222 0.44444444444444 0.83848178971113 88.906 > 1 14 Y 0.55555555555556 0.44444444444444 0.83848178971113 88.906 > 1 15 Y 0.88888888888889 0.44444444444444 0.83848178971113 88.906 > 1 16 Y 0.22222222222222 0.77777777777778 0.83848178971113 88.906 > 1 17 Y 0.55555555555556 0.77777777777778 0.83848178971113 88.906 > 1 18 Y 0.88888888888889 0.77777777777778 0.83848178971113 88.906 > 1 19 Y 0.11111111111111 0.22222222222222 0.16151821028887 88.906 > 19 20 Y 0.44444444444444 0.22222222222222 0.16151821028887 88.906 > 19 21 Y 0.77777777777778 0.22222222222222 0.16151821028887 88.906 > 19 22 Y 0.11111111111111 0.55555555555556 0.16151821028887 88.906 > 19 23 Y 0.44444444444444 0.55555555555556 0.16151821028887 88.906 > 19 24 Y 0.77777777777778 0.55555555555556 0.16151821028887 88.906 > 19 25 Y 0.11111111111111 0.88888888888889 0.16151821028887 88.906 > 19 26 Y 0.44444444444444 0.88888888888889 0.16151821028887 88.906 > 19 27 Y 0.77777777777778 0.88888888888889 0.16151821028887 88.906 > 19 28 Y 0.11111111111111 0.22222222222222 0.66151821028887 88.906 > 19 29 Y 0.44444444444444 0.22222222222222 0.66151821028887 88.906 > 19 30 Y 0.77777777777778 0.22222222222222 0.66151821028887 88.906 > 19 31 Y 0.11111111111111 0.55555555555556 0.66151821028887 88.906 > 19 32 Y 0.44444444444444 0.55555555555556 0.66151821028887 88.906 > 19 33 Y 0.77777777777778 0.55555555555556 0.66151821028887 88.906 > 19 34 Y 0.11111111111111 0.88888888888889 0.66151821028887 88.906 > 19 35 Y 0.44444444444444 0.88888888888889 0.66151821028887 88.906 > 19 36 Y 0.77777777777778 0.88888888888889 0.66151821028887 88.906 > 19 37 O 0.22222222222222 0.11111111111111 0.19854472135580 15.999 > 37 38 O 0.55555555555556 0.11111111111111 0.19854472135580 15.999 > 37 39 O 0.88888888888889 0.11111111111111 0.19854472135580 15.999 > 37 40 O 0.22222222222222 0.44444444444444 0.19854472135580 15.999 > 37 41 O 0.55555555555556 0.44444444444444 0.19854472135580 15.999 > 37 42 O 0.88888888888889 0.44444444444444 0.19854472135580 15.999 > 37 43 O 0.22222222222222 0.77777777777778 0.19854472135580 15.999 > 37 44 O 0.55555555555556 0.77777777777778 0.19854472135580 15.999 > 37 45 O 0.88888888888889 0.77777777777778 0.19854472135580 15.999 > 37 46 O 0.22222222222222 0.11111111111111 0.69854472135580 15.999 > 37 47 O 0.55555555555556 0.11111111111111 0.69854472135580 15.999 > 37 48 O 0.88888888888889 0.11111111111111 0.69854472135580 15.999 > 37 49 O 0.22222222222222 0.44444444444444 0.69854472135580 15.999 > 37 50 O 0.55555555555556 0.44444444444444 0.69854472135580 15.999 > 37 51 O 0.88888888888889 0.44444444444444 0.69854472135580 15.999 > 37 52 O 0.22222222222222 0.77777777777778 0.69854472135580 15.999 > 37 53 O 0.55555555555556 0.77777777777778 0.69854472135580 15.999 > 37 54 O 0.88888888888889 0.77777777777778 0.69854472135580 15.999 > 37 55 O 0.11111111111111 0.22222222222222 0.30145527864420 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.30145527864420 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.30145527864420 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.30145527864420 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.30145527864420 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.30145527864420 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.30145527864420 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.30145527864420 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.30145527864420 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.80145527864420 15.999 > 55 65 O 0.44444444444444 0.22222222222222 0.80145527864420 15.999 > 55 66 O 0.77777777777778 0.22222222222222 0.80145527864420 15.999 > 55 67 O 0.11111111111111 0.55555555555556 0.80145527864420 15.999 > 55 68 O 0.44444444444444 0.55555555555556 0.80145527864420 15.999 > 55 69 O 0.77777777777778 0.55555555555556 0.80145527864420 15.999 > 55 70 O 0.11111111111111 0.88888888888889 0.80145527864420 15.999 > 55 71 O 0.44444444444444 0.88888888888889 0.80145527864420 15.999 > 55 72 O 0.77777777777778 0.88888888888889 0.80145527864420 15.999 > 55 73 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 73 74 C 0.33333333333333 0.00000000000000 0.00000000000000 12.011 > 73 75 C 0.66666666666667 0.00000000000000 0.00000000000000 12.011 > 73 76 C 0.00000000000000 0.33333333333333 0.00000000000000 12.011 > 73 77 C 0.33333333333333 0.33333333333333 0.00000000000000 12.011 > 73 78 C 0.66666666666667 0.33333333333333 0.00000000000000 12.011 > 73 79 C 0.00000000000000 0.66666666666667 0.00000000000000 12.011 > 73 80 C 0.33333333333333 0.66666666666667 0.00000000000000 12.011 > 73 81 C 0.66666666666667 0.66666666666667 0.00000000000000 12.011 > 73 82 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 73 83 C 0.33333333333333 0.00000000000000 0.50000000000000 12.011 > 73 84 C 0.66666666666667 0.00000000000000 0.50000000000000 12.011 > 73 85 C 0.00000000000000 0.33333333333333 0.50000000000000 12.011 > 73 86 C 0.33333333333333 0.33333333333333 0.50000000000000 12.011 > 73 87 C 0.66666666666667 0.33333333333333 0.50000000000000 12.011 > 73 88 C 0.00000000000000 0.66666666666667 0.50000000000000 12.011 > 73 89 C 0.33333333333333 0.66666666666667 0.50000000000000 12.011 > 73 90 C 0.66666666666667 0.66666666666667 0.50000000000000 12.011 > 73 91 N 0.00000000000000 0.00000000000000 0.07592491398944 14.007 > 91 92 N 0.33333333333333 0.00000000000000 0.07592491398944 14.007 > 91 93 N 0.66666666666667 0.00000000000000 0.07592491398944 14.007 > 91 94 N 0.00000000000000 0.33333333333333 0.07592491398944 14.007 > 91 95 N 0.33333333333333 0.33333333333333 0.07592491398944 14.007 > 91 96 N 0.66666666666667 0.33333333333333 0.07592491398944 14.007 > 91 97 N 0.00000000000000 0.66666666666667 0.07592491398944 14.007 > 91 98 N 0.33333333333333 0.66666666666667 0.07592491398944 14.007 > 91 99 N 0.66666666666667 0.66666666666667 0.07592491398944 14.007 > 91 100 N 0.00000000000000 0.00000000000000 0.57592491398944 14.007 > 91 101 N 0.33333333333333 0.00000000000000 0.57592491398944 14.007 > 91 102 N 0.66666666666667 0.00000000000000 0.57592491398944 14.007 > 91 103 N 0.00000000000000 0.33333333333333 0.57592491398944 14.007 > 91 104 N 0.33333333333333 0.33333333333333 0.57592491398944 14.007 > 91 105 N 0.66666666666667 0.33333333333333 0.57592491398944 14.007 > 91 106 N 0.00000000000000 0.66666666666667 0.57592491398944 14.007 > 91 107 N 0.33333333333333 0.66666666666667 0.57592491398944 14.007 > 91 108 N 0.66666666666667 0.66666666666667 0.57592491398944 14.007 > 91 109 N 0.00000000000000 0.00000000000000 0.42407508601056 14.007 > 109 110 N 0.33333333333333 0.00000000000000 0.42407508601056 14.007 > 109 111 N 0.66666666666667 0.00000000000000 0.42407508601056 14.007 > 109 112 N 0.00000000000000 0.33333333333333 0.42407508601056 14.007 > 109 113 N 0.33333333333333 0.33333333333333 0.42407508601056 14.007 > 109 114 N 0.66666666666667 0.33333333333333 0.42407508601056 14.007 > 109 115 N 0.00000000000000 0.66666666666667 0.42407508601056 14.007 > 109 116 N 0.33333333333333 0.66666666666667 0.42407508601056 14.007 > 109 117 N 0.66666666666667 0.66666666666667 0.42407508601056 14.007 > 109 118 N 0.00000000000000 0.00000000000000 0.92407508601056 14.007 > 109 119 N 0.33333333333333 0.00000000000000 0.92407508601056 14.007 > 109 120 N 0.66666666666667 0.00000000000000 0.92407508601056 14.007 > 109 121 N 0.00000000000000 0.33333333333333 0.92407508601056 14.007 > 109 122 N 0.33333333333333 0.33333333333333 0.92407508601056 14.007 > 109 123 N 0.66666666666667 0.33333333333333 0.92407508601056 14.007 > 109 124 N 0.00000000000000 0.66666666666667 0.92407508601056 14.007 > 109 125 N 0.33333333333333 0.66666666666667 0.92407508601056 14.007 > 109 126 N 0.66666666666667 0.66666666666667 0.92407508601056 14.007 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6862864 -0.0000000 0.0000000 0.0000000 3.6862864 0.0000000 0.0000000 0.0000000 5.0488024 -------------------------- Born effective charges -------------------------- 1 Y 3.7816167 -0.0000000 0.0000000 0.0000000 3.7816167 0.0000000 0.0000000 0.0000000 3.9650403 2 Y 3.7816167 -0.0000000 0.0000000 0.0000000 3.7816167 0.0000000 0.0000000 0.0000000 3.9650403 3 O -2.5161157 0.0000000 0.0000000 0.0000000 -2.5161157 0.0000000 0.0000000 0.0000000 -2.6703055 4 O -2.5161157 0.0000000 0.0000000 0.0000000 -2.5161157 0.0000000 0.0000000 0.0000000 -2.6703055 5 C -0.1611598 0.0000000 0.0000000 0.0000000 -0.1611598 0.0000000 0.0000000 0.0000000 4.9886731 6 N -1.1849211 0.0000000 0.0000000 0.0000000 -1.1849211 0.0000000 0.0000000 0.0000000 -3.7890714 7 N -1.1849211 0.0000000 0.0000000 0.0000000 -1.1849211 0.0000000 0.0000000 0.0000000 -3.7890714 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:46:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:46:36]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.685576522636421 0.000000000000000 0.000000000000000 b -1.842788261318211 3.191802896194654 0.000000000000000 c 0.000000000000000 0.000000000000000 8.127971360000000 Atomic positions (fractional): 1 Y 0.66666666666667 0.33333333333333 0.67696357942227 88.906 2 Y 0.33333333333333 0.66666666666667 0.32303642057773 88.906 3 O 0.66666666666667 0.33333333333333 0.39708944271160 15.999 4 O 0.33333333333333 0.66666666666667 0.60291055728841 15.999 5 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 6 N 0.00000000000000 0.00000000000000 0.15184982797889 14.007 7 N 0.00000000000000 0.00000000000000 0.84815017202111 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.056729567909263 0.000000000000000 0.000000000000000 b -5.528364783954633 9.575408688583963 0.000000000000000 c 0.000000000000000 0.000000000000000 16.255942720000000 Atomic positions (fractional): 1 Y 0.22222222222222 0.11111111111111 0.33848178971113 88.906 > 1 2 Y 0.55555555555556 0.11111111111111 0.33848178971113 88.906 > 1 3 Y 0.88888888888889 0.11111111111111 0.33848178971113 88.906 > 1 4 Y 0.22222222222222 0.44444444444444 0.33848178971113 88.906 > 1 5 Y 0.55555555555556 0.44444444444444 0.33848178971113 88.906 > 1 6 Y 0.88888888888889 0.44444444444444 0.33848178971113 88.906 > 1 7 Y 0.22222222222222 0.77777777777778 0.33848178971113 88.906 > 1 8 Y 0.55555555555556 0.77777777777778 0.33848178971113 88.906 > 1 9 Y 0.88888888888889 0.77777777777778 0.33848178971113 88.906 > 1 10 Y 0.22222222222222 0.11111111111111 0.83848178971113 88.906 > 1 11 Y 0.55555555555556 0.11111111111111 0.83848178971113 88.906 > 1 12 Y 0.88888888888889 0.11111111111111 0.83848178971113 88.906 > 1 13 Y 0.22222222222222 0.44444444444444 0.83848178971113 88.906 > 1 14 Y 0.55555555555556 0.44444444444444 0.83848178971113 88.906 > 1 15 Y 0.88888888888889 0.44444444444444 0.83848178971113 88.906 > 1 16 Y 0.22222222222222 0.77777777777778 0.83848178971113 88.906 > 1 17 Y 0.55555555555556 0.77777777777778 0.83848178971113 88.906 > 1 18 Y 0.88888888888889 0.77777777777778 0.83848178971113 88.906 > 1 19 Y 0.11111111111111 0.22222222222222 0.16151821028887 88.906 > 19 20 Y 0.44444444444444 0.22222222222222 0.16151821028887 88.906 > 19 21 Y 0.77777777777778 0.22222222222222 0.16151821028887 88.906 > 19 22 Y 0.11111111111111 0.55555555555556 0.16151821028887 88.906 > 19 23 Y 0.44444444444444 0.55555555555556 0.16151821028887 88.906 > 19 24 Y 0.77777777777778 0.55555555555556 0.16151821028887 88.906 > 19 25 Y 0.11111111111111 0.88888888888889 0.16151821028887 88.906 > 19 26 Y 0.44444444444444 0.88888888888889 0.16151821028887 88.906 > 19 27 Y 0.77777777777778 0.88888888888889 0.16151821028887 88.906 > 19 28 Y 0.11111111111111 0.22222222222222 0.66151821028887 88.906 > 19 29 Y 0.44444444444444 0.22222222222222 0.66151821028887 88.906 > 19 30 Y 0.77777777777778 0.22222222222222 0.66151821028887 88.906 > 19 31 Y 0.11111111111111 0.55555555555556 0.66151821028887 88.906 > 19 32 Y 0.44444444444444 0.55555555555556 0.66151821028887 88.906 > 19 33 Y 0.77777777777778 0.55555555555556 0.66151821028887 88.906 > 19 34 Y 0.11111111111111 0.88888888888889 0.66151821028887 88.906 > 19 35 Y 0.44444444444444 0.88888888888889 0.66151821028887 88.906 > 19 36 Y 0.77777777777778 0.88888888888889 0.66151821028887 88.906 > 19 37 O 0.22222222222222 0.11111111111111 0.19854472135580 15.999 > 37 38 O 0.55555555555556 0.11111111111111 0.19854472135580 15.999 > 37 39 O 0.88888888888889 0.11111111111111 0.19854472135580 15.999 > 37 40 O 0.22222222222222 0.44444444444444 0.19854472135580 15.999 > 37 41 O 0.55555555555556 0.44444444444444 0.19854472135580 15.999 > 37 42 O 0.88888888888889 0.44444444444444 0.19854472135580 15.999 > 37 43 O 0.22222222222222 0.77777777777778 0.19854472135580 15.999 > 37 44 O 0.55555555555556 0.77777777777778 0.19854472135580 15.999 > 37 45 O 0.88888888888889 0.77777777777778 0.19854472135580 15.999 > 37 46 O 0.22222222222222 0.11111111111111 0.69854472135580 15.999 > 37 47 O 0.55555555555556 0.11111111111111 0.69854472135580 15.999 > 37 48 O 0.88888888888889 0.11111111111111 0.69854472135580 15.999 > 37 49 O 0.22222222222222 0.44444444444444 0.69854472135580 15.999 > 37 50 O 0.55555555555556 0.44444444444444 0.69854472135580 15.999 > 37 51 O 0.88888888888889 0.44444444444444 0.69854472135580 15.999 > 37 52 O 0.22222222222222 0.77777777777778 0.69854472135580 15.999 > 37 53 O 0.55555555555556 0.77777777777778 0.69854472135580 15.999 > 37 54 O 0.88888888888889 0.77777777777778 0.69854472135580 15.999 > 37 55 O 0.11111111111111 0.22222222222222 0.30145527864420 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.30145527864420 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.30145527864420 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.30145527864420 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.30145527864420 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.30145527864420 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.30145527864420 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.30145527864420 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.30145527864420 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.80145527864420 15.999 > 55 65 O 0.44444444444444 0.22222222222222 0.80145527864420 15.999 > 55 66 O 0.77777777777778 0.22222222222222 0.80145527864420 15.999 > 55 67 O 0.11111111111111 0.55555555555556 0.80145527864420 15.999 > 55 68 O 0.44444444444444 0.55555555555556 0.80145527864420 15.999 > 55 69 O 0.77777777777778 0.55555555555556 0.80145527864420 15.999 > 55 70 O 0.11111111111111 0.88888888888889 0.80145527864420 15.999 > 55 71 O 0.44444444444444 0.88888888888889 0.80145527864420 15.999 > 55 72 O 0.77777777777778 0.88888888888889 0.80145527864420 15.999 > 55 73 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 73 74 C 0.33333333333333 0.00000000000000 0.00000000000000 12.011 > 73 75 C 0.66666666666667 0.00000000000000 0.00000000000000 12.011 > 73 76 C 0.00000000000000 0.33333333333333 0.00000000000000 12.011 > 73 77 C 0.33333333333333 0.33333333333333 0.00000000000000 12.011 > 73 78 C 0.66666666666667 0.33333333333333 0.00000000000000 12.011 > 73 79 C 0.00000000000000 0.66666666666667 0.00000000000000 12.011 > 73 80 C 0.33333333333333 0.66666666666667 0.00000000000000 12.011 > 73 81 C 0.66666666666667 0.66666666666667 0.00000000000000 12.011 > 73 82 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 73 83 C 0.33333333333333 0.00000000000000 0.50000000000000 12.011 > 73 84 C 0.66666666666667 0.00000000000000 0.50000000000000 12.011 > 73 85 C 0.00000000000000 0.33333333333333 0.50000000000000 12.011 > 73 86 C 0.33333333333333 0.33333333333333 0.50000000000000 12.011 > 73 87 C 0.66666666666667 0.33333333333333 0.50000000000000 12.011 > 73 88 C 0.00000000000000 0.66666666666667 0.50000000000000 12.011 > 73 89 C 0.33333333333333 0.66666666666667 0.50000000000000 12.011 > 73 90 C 0.66666666666667 0.66666666666667 0.50000000000000 12.011 > 73 91 N 0.00000000000000 0.00000000000000 0.07592491398944 14.007 > 91 92 N 0.33333333333333 0.00000000000000 0.07592491398944 14.007 > 91 93 N 0.66666666666667 0.00000000000000 0.07592491398944 14.007 > 91 94 N 0.00000000000000 0.33333333333333 0.07592491398944 14.007 > 91 95 N 0.33333333333333 0.33333333333333 0.07592491398944 14.007 > 91 96 N 0.66666666666667 0.33333333333333 0.07592491398944 14.007 > 91 97 N 0.00000000000000 0.66666666666667 0.07592491398944 14.007 > 91 98 N 0.33333333333333 0.66666666666667 0.07592491398944 14.007 > 91 99 N 0.66666666666667 0.66666666666667 0.07592491398944 14.007 > 91 100 N 0.00000000000000 0.00000000000000 0.57592491398944 14.007 > 91 101 N 0.33333333333333 0.00000000000000 0.57592491398944 14.007 > 91 102 N 0.66666666666667 0.00000000000000 0.57592491398944 14.007 > 91 103 N 0.00000000000000 0.33333333333333 0.57592491398944 14.007 > 91 104 N 0.33333333333333 0.33333333333333 0.57592491398944 14.007 > 91 105 N 0.66666666666667 0.33333333333333 0.57592491398944 14.007 > 91 106 N 0.00000000000000 0.66666666666667 0.57592491398944 14.007 > 91 107 N 0.33333333333333 0.66666666666667 0.57592491398944 14.007 > 91 108 N 0.66666666666667 0.66666666666667 0.57592491398944 14.007 > 91 109 N 0.00000000000000 0.00000000000000 0.42407508601056 14.007 > 109 110 N 0.33333333333333 0.00000000000000 0.42407508601056 14.007 > 109 111 N 0.66666666666667 0.00000000000000 0.42407508601056 14.007 > 109 112 N 0.00000000000000 0.33333333333333 0.42407508601056 14.007 > 109 113 N 0.33333333333333 0.33333333333333 0.42407508601056 14.007 > 109 114 N 0.66666666666667 0.33333333333333 0.42407508601056 14.007 > 109 115 N 0.00000000000000 0.66666666666667 0.42407508601056 14.007 > 109 116 N 0.33333333333333 0.66666666666667 0.42407508601056 14.007 > 109 117 N 0.66666666666667 0.66666666666667 0.42407508601056 14.007 > 109 118 N 0.00000000000000 0.00000000000000 0.92407508601056 14.007 > 109 119 N 0.33333333333333 0.00000000000000 0.92407508601056 14.007 > 109 120 N 0.66666666666667 0.00000000000000 0.92407508601056 14.007 > 109 121 N 0.00000000000000 0.33333333333333 0.92407508601056 14.007 > 109 122 N 0.33333333333333 0.33333333333333 0.92407508601056 14.007 > 109 123 N 0.66666666666667 0.33333333333333 0.92407508601056 14.007 > 109 124 N 0.00000000000000 0.66666666666667 0.92407508601056 14.007 > 109 125 N 0.33333333333333 0.66666666666667 0.92407508601056 14.007 > 109 126 N 0.66666666666667 0.66666666666667 0.92407508601056 14.007 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6862864 -0.0000000 0.0000000 0.0000000 3.6862864 0.0000000 0.0000000 0.0000000 5.0488024 -------------------------- Born effective charges -------------------------- 1 Y 3.7816167 -0.0000000 0.0000000 0.0000000 3.7816167 0.0000000 0.0000000 0.0000000 3.9650403 2 Y 3.7816167 -0.0000000 0.0000000 0.0000000 3.7816167 0.0000000 0.0000000 0.0000000 3.9650403 3 O -2.5161157 0.0000000 0.0000000 0.0000000 -2.5161157 0.0000000 0.0000000 0.0000000 -2.6703055 4 O -2.5161157 0.0000000 0.0000000 0.0000000 -2.5161157 0.0000000 0.0000000 0.0000000 -2.6703055 5 C -0.1611598 0.0000000 0.0000000 0.0000000 -0.1611598 0.0000000 0.0000000 0.0000000 4.9886731 6 N -1.1849211 0.0000000 0.0000000 0.0000000 -1.1849211 0.0000000 0.0000000 0.0000000 -3.7890714 7 N -1.1849211 0.0000000 0.0000000 0.0000000 -1.1849211 0.0000000 0.0000000 0.0000000 -3.7890714 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 6 ] 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: 0.91, Number of G-points: 309, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/162) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 6.081 ( 0.000 0.000 0.000) 0.000 6.081 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 7.577 ( 0.000 0.000 0.000) 0.000 8.059 ( 0.000 0.000 0.000) 0.000 12.749 ( 0.000 0.000 0.000) 0.000 12.749 ( 0.000 0.000 0.000) 0.000 13.338 ( 0.000 0.000 0.000) 0.000 14.166 ( 0.000 0.000 0.000) 0.000 14.450 ( 0.000 0.000 0.000) 0.000 14.450 ( 0.000 0.000 0.000) 0.000 18.888 ( 0.000 0.000 0.000) 0.000 18.888 ( 0.000 0.000 0.000) 0.000 39.260 ( 0.000 0.000 0.000) 0.000 64.114 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/162) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 22.777 13.151 4.138) 26.625 0.606 ( 26.858 15.506 5.120) 31.432 1.274 ( 55.967 32.312 -3.570) 64.723 3.664 ( 4.859 2.806 -0.624) 5.646 3.836 ( 19.068 11.009 0.072) 22.018 6.081 ( 0.003 0.001 -0.732) 0.732 6.701 ( 0.878 0.507 0.693) 1.228 6.735 ( 3.826 2.209 -1.874) 4.799 7.362 ( -9.510 -5.491 1.731) 11.117 7.666 ( 3.415 1.971 2.652) 4.752 8.050 ( -0.933 -0.538 -4.005) 4.148 12.726 ( -2.114 -1.221 -0.786) 2.564 13.072 ( -19.469 -11.241 1.113) 22.509 14.068 ( -8.425 -4.864 -1.903) 9.913 14.443 ( -0.568 -0.328 0.649) 0.923 14.692 ( 17.478 10.091 -5.533) 20.926 17.030 ( 3.007 1.736 5.573) 6.566 18.892 ( 0.310 0.179 -0.020) 0.358 19.384 ( -0.737 -0.426 0.716) 1.113 39.252 ( -0.604 -0.349 -0.001) 0.697 64.012 ( -8.906 -5.142 -0.017) 10.284 ======================= Grid point 2 (3/162) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 28.344 16.364 3.806) 32.950 1.215 ( 26.958 15.564 4.019) 31.387 2.520 ( 54.019 31.188 -1.924) 62.406 3.826 ( 9.353 5.400 -0.972) 10.844 4.401 ( 29.268 16.898 0.070) 33.796 6.081 ( 0.084 0.048 -1.068) 1.072 6.728 ( 1.542 0.890 1.080) 2.083 6.852 ( 5.952 3.436 -4.562) 8.249 7.118 ( -11.442 -6.606 1.468) 13.293 7.711 ( 0.578 0.333 6.863) 6.895 8.014 ( -2.287 -1.321 -7.237) 7.703 12.590 ( -21.720 -12.540 0.239) 25.081 12.649 ( -4.898 -2.828 -1.260) 5.795 13.806 ( -14.182 -8.188 -3.632) 16.774 14.430 ( -0.442 -0.255 1.012) 1.134 15.116 ( 18.678 10.784 -7.189) 22.734 17.109 ( 3.555 2.053 9.289) 10.156 18.902 ( 0.580 0.335 -0.032) 0.671 19.362 ( -1.143 -0.660 1.230) 1.804 39.235 ( -0.883 -0.510 -0.009) 1.020 63.726 ( -15.885 -9.171 -0.002) 18.342 ======================= Grid point 3 (4/162) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 30.876 17.826 3.383) 35.813 1.821 ( 26.522 15.313 2.859) 30.759 3.698 ( 49.553 28.610 1.286) 57.234 4.079 ( 12.813 7.398 -1.137) 14.839 5.096 ( 31.058 17.931 -0.470) 35.866 6.085 ( 0.218 0.126 -0.752) 0.793 6.768 ( 1.866 1.077 1.000) 2.376 6.778 ( -13.586 -7.844 -3.292) 16.029 7.068 ( 8.148 4.704 -5.180) 10.740 7.694 ( -2.004 -1.157 8.374) 8.687 7.949 ( -3.120 -1.802 -5.980) 6.982 12.128 ( -18.608 -10.743 -1.239) 21.522 12.499 ( -8.401 -4.850 -1.257) 9.781 13.449 ( -17.015 -9.824 -3.177) 19.902 14.430 ( 0.622 0.359 0.942) 1.185 15.507 ( 15.573 8.991 -8.078) 19.713 17.173 ( 1.785 1.031 10.915) 11.108 18.918 ( 0.775 0.448 -0.034) 0.896 19.337 ( -0.951 -0.549 1.405) 1.783 39.216 ( -0.758 -0.438 -0.027) 0.876 63.318 ( -19.706 -11.377 0.053) 22.754 ======================= Grid point 4 (5/162) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 24.911 14.382 2.050) 28.838 2.415 ( 30.684 17.715 2.871) 35.547 4.391 ( 14.409 8.319 -1.416) 16.699 4.722 ( 39.652 22.893 6.571) 46.256 5.761 ( 27.070 15.629 -2.726) 31.376 6.092 ( 0.383 0.221 0.163) 0.471 6.445 ( -14.972 -8.644 -6.236) 18.378 6.810 ( 1.795 1.036 0.540) 2.141 7.279 ( 9.104 5.256 -6.863) 12.554 7.635 ( -2.118 -1.223 0.131) 2.449 7.897 ( -0.862 -0.498 4.304) 4.418 11.760 ( -13.854 -7.999 -3.143) 16.303 12.271 ( -11.620 -6.709 -0.902) 13.448 13.051 ( -17.849 -10.305 -1.311) 20.652 14.461 ( 2.071 1.196 0.566) 2.457 15.809 ( 11.034 6.371 -8.088) 15.091 17.186 ( -0.545 -0.315 10.749) 10.767 18.936 ( 0.864 0.499 -0.026) 0.997 19.323 ( -0.243 -0.140 1.252) 1.283 39.202 ( -0.402 -0.232 -0.051) 0.467 62.861 ( -20.091 -11.599 0.126) 23.199 ======================= Grid point 5 (6/162) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.934 ( 21.578 12.458 1.612) 24.968 3.087 ( 28.533 16.473 2.463) 33.039 4.712 ( 13.590 7.846 -1.873) 15.804 5.390 ( 16.163 9.331 11.180) 21.755 6.103 ( 0.622 0.359 1.270) 1.459 6.138 ( -7.974 -4.604 -18.992) 21.106 6.325 ( 20.826 12.024 4.830) 24.528 6.846 ( 1.356 0.783 -0.006) 1.566 7.372 ( -1.560 -0.900 -2.211) 2.852 7.710 ( 9.338 5.391 -8.670) 13.836 7.945 ( 5.934 3.426 9.808) 11.964 11.502 ( -9.081 -5.243 -5.353) 11.774 11.987 ( -13.014 -7.514 -0.497) 15.035 12.652 ( -17.284 -9.979 1.205) 19.994 14.520 ( 2.990 1.726 0.180) 3.457 16.002 ( 5.973 3.449 -6.761) 9.658 17.158 ( -1.636 -0.944 8.852) 9.051 18.956 ( 0.823 0.475 -0.014) 0.951 19.326 ( 0.480 0.277 0.917) 1.071 39.197 ( -0.061 -0.035 -0.071) 0.100 62.431 ( -17.502 -10.105 0.177) 20.210 ======================= Grid point 6 (7/162) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.365 ( 16.183 9.343 1.281) 18.731 3.695 ( 25.060 14.468 2.444) 29.040 4.987 ( 10.392 6.000 -2.121) 12.186 5.402 ( -10.662 -6.156 1.453) 12.396 6.072 ( -0.047 -0.027 -7.282) 7.282 6.120 ( 0.876 0.506 1.925) 2.175 6.757 ( 15.914 9.188 1.917) 18.476 6.870 ( 0.728 0.420 -0.336) 0.905 7.310 ( -2.710 -1.565 0.069) 3.130 7.950 ( 10.940 6.316 3.065) 12.999 8.165 ( 12.057 6.961 -2.588) 14.161 11.348 ( -4.564 -2.635 -7.050) 8.802 11.705 ( -11.455 -6.614 -0.228) 13.229 12.282 ( -15.128 -8.734 3.544) 17.824 14.588 ( 2.860 1.651 -0.032) 3.302 16.085 ( 1.674 0.967 -4.281) 4.697 17.124 ( -1.161 -0.671 5.676) 5.832 18.973 ( 0.648 0.374 -0.004) 0.749 19.341 ( 0.763 0.441 0.559) 1.044 39.198 ( 0.114 0.066 -0.071) 0.150 62.086 ( -12.752 -7.362 0.173) 14.725 ======================= Grid point 7 (8/162) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.651 ( 8.762 5.059 0.763) 10.146 4.213 ( 20.494 11.832 2.892) 23.841 5.094 ( -14.871 -8.586 -3.601) 17.545 5.169 ( 5.519 3.187 -1.527) 6.554 6.047 ( -1.837 -1.060 -2.423) 3.220 6.140 ( 0.768 0.443 1.495) 1.739 6.880 ( 0.221 0.128 -0.310) 0.401 7.026 ( 8.086 4.668 -1.132) 9.405 7.260 ( -1.814 -1.047 4.636) 5.087 8.176 ( 8.067 4.658 5.156) 10.647 8.410 ( 8.359 4.826 -5.830) 11.276 11.291 ( -0.700 -0.404 -6.209) 6.262 11.493 ( -6.769 -3.908 -0.088) 7.816 11.989 ( -10.090 -5.825 4.059) 12.338 14.642 ( 1.725 0.996 -0.064) 1.993 16.096 ( -0.257 -0.148 -1.824) 1.848 17.107 ( -0.380 -0.219 2.513) 2.552 18.984 ( 0.358 0.207 0.001) 0.413 19.357 ( 0.534 0.308 0.255) 0.667 39.201 ( 0.110 0.064 -0.045) 0.135 61.865 ( -6.679 -3.856 0.107) 7.713 ======================= Grid point 8 (9/162) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.751 ( 0.000 0.000 0.000) 0.000 4.540 ( 0.000 0.000 -0.000) 0.000 4.830 ( 0.000 0.000 -0.000) 0.000 5.232 ( 0.000 0.000 -0.000) 0.000 6.021 ( 0.000 0.000 -0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 -0.000) 0.000 7.125 ( 0.000 0.000 0.000) 0.000 7.232 ( 0.000 0.000 -0.000) 0.000 8.274 ( 0.000 0.000 0.000) 0.000 8.509 ( 0.000 0.000 -0.000) 0.000 11.291 ( 0.000 0.000 -0.000) 0.000 11.415 ( 0.000 0.000 -0.000) 0.000 11.865 ( 0.000 0.000 0.000) 0.000 14.662 ( 0.000 0.000 0.000) 0.000 16.091 ( 0.000 0.000 0.000) 0.000 17.104 ( 0.000 0.000 -0.000) 0.000 18.988 ( 0.000 0.000 -0.000) 0.000 19.363 ( 0.000 0.000 0.000) 0.000 39.202 ( 0.000 0.000 0.000) 0.000 61.789 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 18 (10/162) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 15.643 27.095 0.000) 31.286 1.084 ( 16.342 28.304 0.000) 32.683 2.179 ( 31.129 53.918 0.000) 62.259 3.792 ( 5.364 9.291 0.000) 10.728 4.210 ( 15.308 26.514 0.000) 30.616 6.083 ( 0.120 0.208 0.000) 0.240 6.719 ( 0.805 1.394 0.000) 1.609 6.818 ( 3.498 6.058 0.000) 6.995 7.187 ( -6.596 -11.425 0.000) 13.193 7.705 ( 0.786 1.362 0.000) 1.573 8.024 ( -1.228 -2.127 0.000) 2.456 12.678 ( -2.474 -4.285 0.000) 4.947 12.723 ( -12.348 -21.387 0.000) 24.695 13.883 ( -7.701 -13.339 0.000) 15.403 14.419 ( -0.600 -1.039 0.000) 1.200 15.021 ( 11.567 20.035 0.000) 23.134 17.083 ( 1.900 3.292 0.000) 3.801 18.899 ( 0.324 0.562 0.000) 0.649 19.368 ( -0.651 -1.127 0.000) 1.302 39.240 ( -0.492 -0.852 0.000) 0.984 63.818 ( -8.251 -14.291 0.000) 16.501 ======================= Grid point 19 (11/162) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 23.482 25.879 1.842) 34.993 1.659 ( 18.770 27.383 1.789) 33.247 3.267 ( 39.586 42.720 -0.022) 58.242 4.015 ( 7.879 13.184 -0.604) 15.370 4.816 ( 24.567 24.770 -0.097) 34.887 6.089 ( 0.124 0.834 -0.490) 0.976 6.746 ( 0.575 0.030 0.329) 0.663 6.912 ( -7.707 -3.156 -2.087) 8.586 6.991 ( 4.354 0.578 -1.119) 4.532 7.708 ( -0.836 -0.715 4.910) 5.032 7.965 ( -2.291 -3.737 -4.204) 6.074 12.279 ( -15.163 -17.952 -0.362) 23.501 12.575 ( -5.555 -4.870 -0.704) 7.421 13.571 ( -12.025 -15.139 -1.924) 19.429 14.411 ( 0.786 -0.932 0.537) 1.332 15.411 ( 11.837 17.485 -4.333) 21.555 17.141 ( 2.097 0.813 5.816) 6.235 18.913 ( 0.529 0.812 -0.019) 0.970 19.344 ( -0.814 -1.115 0.748) 1.570 39.222 ( -0.638 -0.750 -0.010) 0.985 63.472 ( -14.174 -16.366 0.016) 21.651 ======================= Grid point 20 (12/162) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 26.301 23.798 2.244) 35.540 2.244 ( 18.707 26.618 1.629) 32.575 4.303 ( 21.674 21.340 0.014) 30.417 4.316 ( 26.728 26.625 2.322) 37.798 5.471 ( 25.650 19.438 -1.216) 32.206 6.106 ( 0.166 2.340 -0.063) 2.347 6.582 ( -11.738 -10.954 -3.555) 16.444 6.824 ( -0.494 3.645 0.702) 3.745 7.176 ( 9.060 6.202 -5.807) 12.421 7.664 ( -2.708 -1.675 4.221) 5.287 7.888 ( -1.238 -4.350 -0.871) 4.606 11.882 ( -12.910 -13.772 -1.736) 18.956 12.393 ( -9.564 -6.094 -0.790) 11.369 13.197 ( -14.113 -15.403 -1.622) 20.954 14.432 ( 2.139 0.304 0.519) 2.222 15.745 ( 8.896 14.263 -6.466) 18.011 17.160 ( 1.105 -2.530 8.574) 9.007 18.932 ( 0.601 1.059 -0.024) 1.218 19.324 ( -0.375 -0.770 1.005) 1.320 39.206 ( -0.456 -0.492 -0.031) 0.671 63.042 ( -16.920 -16.288 0.073) 23.486 ======================= Grid point 21 (13/162) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( 25.987 21.070 2.042) 33.518 2.800 ( 17.078 24.913 1.340) 30.234 4.631 ( 9.960 15.338 -1.641) 18.362 5.148 ( 27.040 19.706 9.182) 34.696 5.984 ( 14.600 4.201 -5.162) 16.045 6.189 ( 7.057 12.065 -0.212) 13.979 6.277 ( -11.300 -7.496 -4.937) 14.431 6.858 ( -0.110 3.617 0.365) 3.637 7.363 ( 4.341 2.812 -4.195) 6.659 7.631 ( 2.634 1.190 -6.385) 7.008 7.873 ( 3.868 -1.392 8.964) 9.862 11.579 ( -8.998 -10.234 -3.697) 14.120 12.138 ( -12.574 -6.890 -0.547) 14.348 12.802 ( -14.677 -14.776 0.081) 20.827 14.488 ( 3.092 2.024 0.213) 3.702 15.982 ( 4.520 10.574 -6.823) 13.371 17.134 ( 0.507 -5.033 8.843) 10.187 18.953 ( 0.525 1.258 -0.020) 1.363 19.318 ( 0.376 -0.338 0.901) 1.033 39.198 ( -0.140 -0.246 -0.054) 0.288 62.603 ( -16.497 -14.341 0.136) 21.859 ======================= Grid point 22 (14/162) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( 12.361 22.305 1.012) 25.521 3.423 ( 24.836 17.459 1.983) 30.423 4.923 ( 7.861 12.060 -2.267) 14.573 5.494 ( -0.740 2.962 7.705) 8.288 6.039 ( 0.486 -2.666 -7.467) 7.943 6.147 ( -1.075 1.913 -2.247) 3.141 6.577 ( 16.612 12.306 1.623) 20.737 6.884 ( -0.502 2.761 -0.425) 2.838 7.352 ( -3.242 -0.738 -1.448) 3.627 7.807 ( 11.476 4.169 -2.308) 12.426 8.018 ( 11.357 4.153 3.449) 12.575 11.376 ( -4.750 -7.379 -5.746) 10.489 11.850 ( -12.949 -6.566 -0.288) 14.522 12.420 ( -13.820 -13.461 2.295) 19.429 14.569 ( 2.882 3.630 -0.050) 4.635 16.103 ( 0.125 6.361 -5.311) 8.287 17.094 ( 1.145 -5.475 6.887) 8.872 18.974 ( 0.304 1.365 -0.011) 1.399 19.328 ( 0.935 -0.135 0.636) 1.139 39.196 ( 0.115 -0.121 -0.066) 0.179 62.221 ( -13.469 -11.094 0.164) 17.451 ======================= Grid point 23 (15/162) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.640 ( 6.163 18.114 0.798) 19.150 3.972 ( 21.744 13.517 2.105) 25.690 5.078 ( 0.791 -1.406 -2.835) 3.262 5.376 ( -11.445 8.761 -0.742) 14.433 6.046 ( 0.859 -1.364 -2.009) 2.576 6.145 ( -1.135 0.653 0.345) 1.354 6.878 ( 2.933 2.257 1.698) 4.072 6.932 ( 7.793 6.429 -1.731) 10.250 7.296 ( -2.807 0.229 2.849) 4.006 8.045 ( 11.434 3.221 4.689) 12.771 8.278 ( 12.183 4.307 -5.156) 13.912 11.272 ( -0.472 -4.888 -6.572) 8.204 11.595 ( -9.944 -4.688 -0.107) 10.994 12.085 ( -10.820 -11.063 3.850) 15.947 14.648 ( 1.327 4.629 -0.132) 4.817 16.125 ( -2.132 2.700 -2.835) 4.458 17.072 ( 1.976 -4.442 3.816) 6.181 18.989 ( -0.035 1.353 -0.004) 1.354 19.343 ( 1.021 -0.251 0.356) 1.111 39.198 ( 0.219 -0.123 -0.055) 0.257 61.942 ( -8.591 -7.172 0.133) 11.192 ======================= Grid point 24 (16/162) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.833 ( -1.724 13.073 0.327) 13.190 4.404 ( 15.580 6.718 2.145) 17.102 4.909 ( -9.557 -7.097 -2.902) 12.253 5.371 ( -6.867 15.049 -0.728) 16.558 6.026 ( -0.983 -0.796 -0.830) 1.514 6.140 ( 0.489 -0.609 0.793) 1.113 6.891 ( -0.493 0.985 -0.092) 1.105 7.105 ( 4.250 3.286 -2.512) 5.931 7.256 ( -2.356 0.636 4.406) 5.037 8.215 ( 6.110 -0.855 2.553) 6.677 8.461 ( 5.728 0.223 -3.066) 6.501 11.252 ( 2.161 -3.457 -3.534) 5.396 11.442 ( -3.995 -1.392 0.023) 4.231 11.867 ( -3.694 -6.431 2.407) 7.797 14.696 ( -1.093 4.559 -0.062) 4.689 16.108 ( -1.562 1.255 -0.805) 2.159 17.068 ( 2.096 -3.643 1.137) 4.354 18.998 ( -0.439 1.219 -0.000) 1.296 19.354 ( 0.681 -0.560 0.112) 0.889 39.200 ( 0.182 -0.193 -0.022) 0.266 61.796 ( -2.574 -3.111 0.051) 4.038 ======================= Grid point 35 (17/162) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 17.550 30.398 0.000) 35.101 2.230 ( 17.410 30.154 0.000) 34.819 4.127 ( 25.088 43.454 0.000) 50.177 4.314 ( 9.837 17.037 0.000) 19.673 5.335 ( 15.629 27.070 0.000) 31.258 6.118 ( 1.289 2.232 0.000) 2.577 6.625 ( -6.996 -12.118 0.000) 13.992 6.860 ( 0.819 1.418 0.000) 1.637 7.121 ( 5.087 8.811 0.000) 10.174 7.682 ( -1.080 -1.871 0.000) 2.161 7.873 ( -3.049 -5.282 0.000) 6.099 11.925 ( -10.132 -17.549 0.000) 20.263 12.449 ( -4.695 -8.132 0.000) 9.391 13.238 ( -10.626 -18.405 0.000) 21.253 14.411 ( 0.666 1.153 0.000) 1.332 15.749 ( 9.401 16.284 0.000) 18.803 17.132 ( -1.064 -1.843 0.000) 2.128 18.933 ( 0.679 1.176 0.000) 1.358 19.322 ( -0.548 -0.950 0.000) 1.097 39.208 ( -0.379 -0.657 0.000) 0.758 63.107 ( -11.725 -20.308 0.000) 23.450 ======================= Grid point 36 (18/162) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 20.688 26.267 0.865) 33.447 2.814 ( 15.839 30.504 0.364) 34.373 4.636 ( 9.384 17.063 -0.793) 19.489 4.940 ( 24.538 30.671 3.696) 39.452 5.809 ( 14.022 13.348 -1.858) 19.448 6.202 ( 4.232 8.592 0.835) 9.614 6.368 ( -8.876 -10.215 -2.788) 13.817 6.903 ( 0.219 4.032 0.527) 4.072 7.301 ( 6.463 6.011 -3.262) 9.410 7.641 ( -1.996 -0.108 -1.781) 2.677 7.795 ( 1.191 -4.392 3.890) 5.987 11.611 ( -8.645 -13.485 -1.303) 16.071 12.253 ( -8.859 -8.379 -0.239) 12.196 12.865 ( -11.995 -18.078 -0.175) 21.696 14.459 ( 2.750 2.759 0.083) 3.896 16.028 ( 5.611 13.911 -3.320) 15.363 17.072 ( -0.954 -6.381 4.194) 7.695 18.958 ( 0.672 1.552 -0.012) 1.692 19.310 ( -0.021 -0.573 0.390) 0.693 39.197 ( -0.215 -0.380 -0.020) 0.437 62.700 ( -13.432 -18.126 0.051) 22.560 ======================= Grid point 37 (19/162) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.217 ( 21.273 21.601 1.204) 30.341 3.347 ( 11.782 29.646 0.111) 31.902 4.925 ( 6.827 12.171 -1.537) 14.040 5.493 ( 10.863 16.787 8.382) 21.681 6.004 ( 2.692 -0.205 -6.253) 6.811 6.183 ( -3.433 -1.917 -1.932) 4.381 6.466 ( 11.434 13.979 0.315) 18.063 6.931 ( -1.113 3.157 0.221) 3.355 7.388 ( -0.594 0.153 -2.638) 2.708 7.683 ( 6.157 3.954 -4.274) 8.474 7.868 ( 9.234 1.397 6.020) 11.112 11.374 ( -5.490 -10.333 -3.170) 12.123 11.995 ( -11.660 -7.846 -0.196) 14.056 12.487 ( -11.963 -17.118 0.967) 20.906 14.554 ( 3.767 4.823 -0.093) 6.121 16.197 ( -0.292 10.859 -4.776) 11.866 16.993 ( 1.306 -9.094 5.901) 10.919 18.985 ( 0.423 1.912 -0.016) 1.958 19.310 ( 0.636 -0.435 0.446) 0.890 39.193 ( 0.010 -0.231 -0.040) 0.235 62.317 ( -12.408 -14.519 0.099) 19.099 ======================= Grid point 38 (20/162) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.736 ( 14.214 18.733 2.483) 23.646 3.797 ( 11.437 24.854 -1.338) 27.392 5.059 ( 1.086 -0.346 -1.865) 2.185 5.657 ( -6.285 16.390 1.925) 17.659 6.014 ( 1.331 -0.047 -1.134) 1.749 6.172 ( -0.907 0.201 -0.938) 1.320 6.786 ( 11.535 8.903 1.750) 14.675 6.935 ( -0.788 2.088 -1.891) 2.925 7.352 ( -2.739 0.849 0.773) 2.970 7.877 ( 10.916 3.155 1.972) 11.533 8.096 ( 13.145 3.332 -1.860) 13.688 11.225 ( -1.587 -7.627 -4.817) 9.159 11.726 ( -11.255 -6.252 -0.079) 12.875 12.136 ( -10.329 -15.286 2.481) 18.614 14.670 ( 2.909 6.711 -0.223) 7.318 16.231 ( -5.090 6.227 -3.580) 8.803 16.955 ( 4.220 -8.344 4.547) 10.397 19.008 ( -0.034 2.161 -0.013) 2.161 19.320 ( 1.055 -0.643 0.331) 1.279 39.192 ( 0.175 -0.229 -0.046) 0.292 62.009 ( -9.221 -10.220 0.111) 13.765 ======================= Grid point 39 (21/162) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.035 ( -0.420 20.739 1.359) 20.788 4.221 ( 14.855 12.134 -0.359) 19.184 4.973 ( -5.530 -6.266 -2.063) 8.608 5.703 ( -9.490 20.891 -1.675) 23.006 6.036 ( -0.485 0.714 0.987) 1.311 6.133 ( -1.152 -1.618 0.682) 2.100 6.916 ( -0.685 1.901 0.517) 2.086 7.043 ( 7.602 4.716 -2.490) 9.286 7.317 ( -3.173 1.713 3.990) 5.378 8.068 ( 9.282 -0.987 2.644) 9.702 8.324 ( 10.316 0.077 -3.490) 10.890 11.169 ( 2.065 -5.286 -4.548) 7.272 11.516 ( -7.181 -3.535 0.119) 8.005 11.859 ( -5.791 -11.809 2.815) 13.450 14.769 ( 0.104 7.551 -0.179) 7.554 16.181 ( -4.955 2.884 -1.486) 5.923 16.960 ( 4.644 -6.714 2.039) 8.415 19.025 ( -0.606 2.214 -0.007) 2.296 19.331 ( 1.088 -1.038 0.166) 1.512 39.193 ( 0.239 -0.305 -0.030) 0.389 61.812 ( -4.504 -5.896 0.072) 7.420 ======================= Grid point 40 (22/162) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.134 ( -9.638 16.694 0.000) 19.276 4.447 ( 1.079 -1.869 -0.000) 2.159 4.853 ( -0.597 1.033 -0.000) 1.193 5.729 ( -11.708 20.278 -0.000) 23.415 6.019 ( -0.018 0.031 0.000) 0.036 6.125 ( 0.154 -0.267 0.000) 0.308 6.917 ( -0.963 1.668 0.000) 1.927 7.146 ( -0.326 0.564 -0.000) 0.652 7.287 ( -1.504 2.605 0.000) 3.008 8.146 ( 3.404 -5.897 -0.000) 6.809 8.416 ( 2.832 -4.905 0.000) 5.664 11.167 ( 2.744 -4.753 0.000) 5.488 11.433 ( -0.187 0.323 0.000) 0.373 11.744 ( 3.449 -5.974 -0.000) 6.898 14.809 ( -3.726 6.454 -0.000) 7.453 16.149 ( -1.816 3.146 -0.000) 3.632 16.968 ( 3.758 -6.509 0.000) 7.516 19.031 ( -1.172 2.030 -0.000) 2.344 19.335 ( 0.792 -1.373 -0.000) 1.585 39.194 ( 0.213 -0.369 -0.000) 0.426 61.745 ( 1.187 -2.056 0.000) 2.374 ======================= Grid point 53 (23/162) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.139 ( 15.090 26.136 0.000) 30.179 3.403 ( 16.706 28.936 0.000) 33.413 4.923 ( 6.317 10.942 0.000) 12.634 5.484 ( 13.924 24.116 0.000) 27.847 5.968 ( 2.391 4.142 0.000) 4.783 6.209 ( -3.032 -5.251 0.000) 6.064 6.442 ( 8.169 14.150 0.000) 16.339 6.961 ( 0.906 1.570 0.000) 1.813 7.382 ( 0.946 1.639 0.000) 1.892 7.678 ( 2.254 3.904 0.000) 4.507 7.770 ( 1.989 3.446 0.000) 3.979 11.368 ( -6.357 -11.010 0.000) 12.713 12.061 ( -6.400 -11.085 0.000) 12.800 12.502 ( -10.811 -18.724 0.000) 21.621 14.543 ( 3.345 5.794 0.000) 6.690 16.268 ( 5.815 10.072 0.000) 11.631 16.924 ( -4.707 -8.152 0.000) 9.413 18.992 ( 1.039 1.800 0.000) 2.079 19.302 ( -0.120 -0.208 0.000) 0.240 39.192 ( -0.128 -0.221 0.000) 0.256 62.351 ( -9.820 -17.009 0.000) 19.640 ======================= Grid point 54 (24/162) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.630 ( 15.479 20.301 0.595) 25.536 3.926 ( 11.069 28.715 -0.561) 30.780 5.031 ( 0.865 -1.069 -0.353) 1.419 5.866 ( 4.873 21.145 2.283) 21.819 6.007 ( 0.136 0.535 -1.421) 1.525 6.174 ( 0.590 0.378 -0.351) 0.783 6.704 ( 8.443 9.965 0.175) 13.063 6.967 ( -0.912 0.704 -0.313) 1.194 7.383 ( -0.361 -0.351 -0.687) 0.851 7.792 ( 4.154 7.233 0.434) 8.353 7.921 ( 10.209 3.223 0.118) 10.707 11.189 ( -3.507 -8.155 -1.754) 9.049 11.829 ( -8.898 -8.989 -0.033) 12.648 12.143 ( -10.045 -17.711 0.830) 20.378 14.678 ( 4.347 7.732 -0.122) 8.871 16.392 ( -3.221 8.799 -2.848) 9.793 16.792 ( 1.831 -11.046 3.265) 11.663 19.027 ( 0.665 2.302 -0.011) 2.397 19.301 ( 0.363 -0.578 0.140) 0.697 39.189 ( 0.005 -0.216 -0.018) 0.216 62.049 ( -8.459 -12.517 0.043) 15.107 ======================= Grid point 55 (25/162) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.048 ( 13.403 14.378 1.808) 19.740 4.318 ( 2.704 26.009 -2.503) 26.269 4.972 ( -1.898 -6.479 -0.233) 6.756 5.975 ( -3.050 4.450 -5.852) 7.959 6.111 ( 1.055 11.234 5.674) 12.630 6.167 ( -5.142 7.227 1.426) 8.983 6.927 ( 7.358 5.657 1.815) 9.457 6.965 ( 1.169 1.188 -3.115) 3.533 7.377 ( -1.264 1.263 1.532) 2.354 7.928 ( 5.845 1.941 1.680) 6.384 8.131 ( 11.567 -0.217 -2.178) 11.772 11.095 ( 0.198 -5.131 -3.009) 5.951 11.604 ( -8.313 -6.102 0.091) 10.312 11.831 ( -6.898 -15.514 1.736) 17.067 14.825 ( 2.888 8.815 -0.191) 9.278 16.336 ( -8.944 4.374 -2.043) 10.164 16.783 ( 7.082 -8.758 2.494) 11.536 19.057 ( -0.095 2.713 -0.014) 2.715 19.302 ( 0.801 -1.247 0.127) 1.487 39.187 ( 0.123 -0.296 -0.022) 0.321 61.829 ( -5.391 -7.991 0.051) 9.640 ======================= Grid point 56 (26/162) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.353 ( 7.977 9.935 4.006) 13.356 4.483 ( -7.531 14.142 -5.194) 16.843 4.893 ( -2.135 -0.494 0.552) 2.260 5.986 ( 0.322 3.646 -1.999) 4.171 6.062 ( -4.548 -2.094 0.383) 5.021 6.247 ( -8.433 20.931 2.377) 22.691 6.956 ( -1.281 2.227 -0.162) 2.574 7.115 ( 5.787 2.482 -1.296) 6.429 7.351 ( -3.003 1.532 1.869) 3.855 8.012 ( 5.114 -4.328 0.673) 6.733 8.273 ( 7.656 -5.352 -1.137) 9.410 11.084 ( 2.261 -2.865 -1.928) 4.128 11.451 ( -3.490 -3.313 0.330) 4.824 11.635 ( -0.223 -10.628 1.052) 10.682 14.927 ( -1.254 8.010 -0.094) 8.108 16.242 ( -5.494 3.645 -0.530) 6.614 16.816 ( 5.782 -7.940 0.722) 9.849 19.074 ( -1.057 2.779 -0.006) 2.974 19.303 ( 1.066 -1.793 0.048) 2.086 39.187 ( 0.197 -0.364 -0.009) 0.414 61.715 ( -1.091 -4.043 0.022) 4.188 ======================= Grid point 70 (27/162) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.001 ( 10.028 17.368 0.000) 20.055 4.442 ( 13.363 23.146 0.000) 26.727 4.944 ( -3.686 -6.384 0.000) 7.372 6.007 ( -0.289 -0.501 0.000) 0.579 6.127 ( -0.037 -0.065 0.000) 0.075 6.323 ( 10.575 18.316 0.000) 21.149 6.859 ( 3.775 6.539 0.000) 7.550 6.979 ( 0.484 0.838 0.000) 0.968 7.384 ( 0.262 0.453 0.000) 0.524 7.936 ( 3.083 5.340 0.000) 6.166 7.977 ( 1.983 3.435 0.000) 3.966 11.068 ( -2.249 -3.896 0.000) 4.499 11.653 ( -5.030 -8.713 0.000) 10.061 11.807 ( -9.362 -16.215 0.000) 18.724 14.844 ( 5.021 8.696 0.000) 10.042 16.529 ( 1.855 3.212 0.000) 3.709 16.585 ( -4.450 -7.708 0.000) 8.901 19.073 ( 1.328 2.300 0.000) 2.656 19.287 ( -0.455 -0.788 0.000) 0.909 39.185 ( -0.107 -0.185 0.000) 0.213 61.836 ( -5.205 -9.015 0.000) 10.410 ======================= Grid point 71 (28/162) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.303 ( 8.562 11.608 0.945) 14.455 4.735 ( -6.302 9.644 -4.352) 12.314 4.878 ( 5.928 3.152 3.002) 7.354 5.995 ( -0.264 -0.033 -0.632) 0.686 6.082 ( -2.155 -3.166 0.109) 3.831 6.608 ( -3.246 23.374 1.915) 23.676 6.991 ( 2.343 1.567 -2.229) 3.593 7.013 ( 6.071 3.177 0.967) 6.920 7.388 ( -0.351 -0.315 0.554) 0.728 7.951 ( -1.777 0.493 0.727) 1.982 8.078 ( 8.014 -5.045 -0.962) 9.519 11.041 ( 1.142 -0.138 -1.113) 1.601 11.487 ( -6.691 -6.836 0.373) 9.572 11.547 ( -2.540 -12.009 0.431) 12.282 14.995 ( 2.521 7.940 -0.064) 8.331 16.401 ( -8.991 2.369 -0.800) 9.332 16.626 ( 7.212 -6.894 0.915) 10.019 19.113 ( 0.211 2.931 -0.008) 2.939 19.271 ( 0.194 -1.873 0.030) 1.883 39.182 ( 0.019 -0.256 -0.005) 0.257 61.701 ( -2.515 -5.001 0.012) 5.598 ======================= Grid point 72 (29/162) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.474 ( -1.855 3.213 0.000) 3.710 4.647 ( -1.764 3.055 -0.000) 3.528 4.990 ( -4.635 8.029 -0.000) 9.271 6.010 ( 0.513 -0.889 -0.000) 1.026 6.023 ( 0.077 -0.134 0.000) 0.155 6.686 ( -11.985 20.758 0.000) 23.969 7.003 ( -1.426 2.469 0.000) 2.851 7.126 ( 1.048 -1.816 -0.000) 2.096 7.372 ( -0.244 0.423 0.000) 0.489 7.931 ( 1.540 -2.668 0.000) 3.081 8.123 ( 5.336 -9.242 -0.000) 10.672 11.067 ( -0.579 1.002 0.000) 1.157 11.366 ( 3.381 -5.856 0.000) 6.762 11.477 ( 2.589 -4.484 -0.000) 5.177 15.060 ( -2.921 5.059 0.000) 5.842 16.333 ( -3.296 5.708 0.000) 6.591 16.654 ( 4.845 -8.392 -0.000) 9.690 19.130 ( -1.617 2.800 -0.000) 3.233 19.262 ( 1.292 -2.238 0.000) 2.584 39.180 ( 0.142 -0.246 0.000) 0.284 61.655 ( 1.166 -2.019 0.000) 2.332 ======================= Grid point 88 (30/162) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.501 ( 4.864 8.425 0.000) 9.728 4.672 ( -3.734 -6.468 0.000) 7.468 5.082 ( 4.232 7.330 0.000) 8.464 5.996 ( 0.308 0.534 0.000) 0.616 6.027 ( -1.289 -2.232 0.000) 2.577 6.964 ( 5.474 9.482 0.000) 10.949 7.027 ( 1.314 2.276 0.000) 2.628 7.058 ( 1.253 2.170 0.000) 2.506 7.370 ( -0.593 -1.027 0.000) 1.186 7.943 ( -1.363 -2.361 0.000) 2.727 7.974 ( -1.498 -2.594 0.000) 2.995 11.093 ( 2.883 4.994 0.000) 5.767 11.283 ( -5.707 -9.884 0.000) 11.413 11.440 ( -1.132 -1.961 0.000) 2.264 15.111 ( 1.899 3.290 0.000) 3.799 16.435 ( 0.676 1.171 0.000) 1.352 16.525 ( -1.822 -3.156 0.000) 3.645 19.168 ( 1.445 2.503 0.000) 2.891 19.230 ( -1.223 -2.118 0.000) 2.445 39.178 ( -0.059 -0.102 0.000) 0.118 61.635 ( -0.977 -1.692 0.000) 1.954 ======================= Grid point 271 (31/162) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 153 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 0.000 -0.000 14.247) 14.247 0.318 ( -0.000 0.000 14.247) 14.247 1.535 ( 0.000 0.000 73.873) 73.873 3.575 ( -0.000 -0.000 -2.967) 2.967 3.575 ( 0.000 0.000 -2.967) 2.967 6.085 ( 0.000 0.000 0.361) 0.361 6.085 ( 0.000 0.000 0.361) 0.361 6.695 ( 0.000 -0.000 0.378) 0.378 6.695 ( 0.000 0.000 0.378) 0.378 7.101 ( 0.000 0.000 -41.185) 41.185 10.032 ( 0.000 -0.000 19.095) 19.095 12.755 ( -0.000 -0.000 0.527) 0.527 12.755 ( 0.000 0.000 0.527) 0.527 14.166 ( 0.000 0.000 0.013) 0.013 14.448 ( 0.000 -0.000 -0.232) 0.232 14.448 ( 0.000 0.000 -0.232) 0.232 16.951 ( 0.000 0.000 0.360) 0.360 18.888 ( 0.000 -0.000 -0.015) 0.015 18.888 ( 0.000 0.000 -0.015) 0.015 39.259 ( 0.000 0.000 -0.063) 0.063 66.800 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 272 (32/162) ======================= q-point: ( 0.06 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 24.981 14.423 9.643) 30.414 1.041 ( 34.800 20.092 12.552) 42.099 1.713 ( 21.819 12.597 54.559) 60.095 3.618 ( 4.358 2.516 -3.466) 6.111 3.819 ( 19.661 11.351 -1.217) 22.735 6.072 ( -0.499 -0.288 -0.055) 0.579 6.395 ( 13.563 7.831 -17.542) 23.516 6.718 ( 1.445 0.834 0.857) 1.876 6.892 ( 15.240 8.799 -8.332) 19.471 7.044 ( -1.641 -0.947 -34.648) 34.699 9.352 ( -38.164 -22.034 44.422) 62.572 12.717 ( -2.791 -1.612 -0.051) 3.224 12.922 ( -0.665 -0.384 -5.464) 5.518 14.145 ( -18.443 -10.648 3.813) 21.635 14.453 ( -0.041 -0.023 0.220) 0.225 14.563 ( 23.587 13.618 -3.945) 27.520 16.963 ( 4.045 2.335 -5.143) 6.947 18.891 ( 0.302 0.174 -0.020) 0.350 19.075 ( 10.191 5.884 -10.985) 16.098 39.230 ( -1.706 -0.985 -0.702) 2.092 65.648 ( -65.601 -37.875 61.989) 97.881 ======================= Grid point 273 (33/162) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 25.732 14.857 8.330) 30.859 1.564 ( 18.949 10.940 34.224) 40.621 2.610 ( 49.427 28.537 12.343) 58.393 3.772 ( 9.126 5.269 -3.890) 11.233 4.386 ( 28.677 16.557 -0.600) 33.119 6.065 ( -0.045 -0.026 -0.385) 0.388 6.616 ( 8.501 4.908 -13.149) 16.409 6.756 ( 1.867 1.078 1.396) 2.568 6.806 ( -10.585 -6.112 -31.138) 33.451 7.412 ( 19.190 11.080 -7.811) 23.496 8.644 ( -25.235 -14.570 34.765) 45.362 12.626 ( -5.324 -3.074 -0.728) 6.191 12.676 ( -18.137 -10.471 7.846) 22.364 13.691 ( -19.130 -11.044 -6.752) 23.098 14.449 ( -0.163 -0.094 0.702) 0.727 15.085 ( 20.460 11.812 2.920) 23.805 17.105 ( 6.965 4.021 -7.562) 11.039 18.902 ( 0.582 0.336 -0.013) 0.672 19.235 ( 4.230 2.442 -9.248) 10.458 39.200 ( -0.968 -0.559 -2.182) 2.451 64.465 ( -40.928 -23.630 50.795) 69.380 ======================= Grid point 274 (34/162) ======================= q-point: ( 0.19 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 25.195 14.546 7.022) 29.928 2.046 ( 23.764 13.720 25.437) 37.417 3.746 ( 49.396 28.519 2.056) 57.074 4.022 ( 12.786 7.382 -3.960) 15.286 5.040 ( 27.583 15.925 -3.419) 32.033 6.071 ( 0.592 0.342 -0.445) 0.816 6.539 ( -11.627 -6.713 -21.048) 24.966 6.799 ( 1.804 1.042 1.736) 2.712 6.836 ( 10.772 6.219 -10.070) 16.004 7.774 ( 12.816 7.399 1.585) 14.883 8.151 ( -19.081 -11.016 17.973) 28.434 12.210 ( -21.385 -12.347 9.514) 26.463 12.472 ( -8.385 -4.841 -1.151) 9.751 13.299 ( -15.870 -9.163 -10.748) 21.245 14.452 ( 0.519 0.299 0.948) 1.122 15.480 ( 14.719 8.498 4.456) 17.571 17.236 ( 4.128 2.383 -4.316) 6.430 18.917 ( 0.783 0.452 -0.001) 0.904 19.294 ( 1.530 0.883 -4.620) 4.946 39.185 ( -0.333 -0.192 -2.262) 2.295 63.671 ( -30.946 -17.867 28.371) 45.626 ======================= Grid point 275 (35/162) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 23.609 13.631 5.201) 27.753 2.616 ( 26.040 15.034 15.890) 34.008 4.335 ( 14.451 8.343 -3.640) 17.079 4.777 ( 39.526 22.820 -6.059) 46.041 5.561 ( 17.087 9.865 -9.241) 21.787 6.091 ( 1.100 0.635 -0.207) 1.287 6.332 ( -4.566 -2.636 -7.160) 8.892 6.835 ( 1.408 0.813 1.712) 2.361 7.115 ( 13.577 7.839 -4.355) 16.271 7.749 ( -14.224 -8.212 7.820) 18.191 8.029 ( 8.322 4.805 7.167) 11.988 11.756 ( -18.122 -10.462 3.372) 21.195 12.248 ( -11.232 -6.485 -1.067) 13.014 12.958 ( -14.432 -8.332 -7.254) 18.175 14.476 ( 1.692 0.977 0.802) 2.112 15.758 ( 10.057 5.807 2.641) 11.910 17.284 ( 0.182 0.105 -1.218) 1.236 18.936 ( 0.870 0.502 0.006) 1.005 19.319 ( 0.822 0.475 -1.576) 1.840 39.184 ( 0.160 0.092 -1.457) 1.468 63.032 ( -25.784 -14.886 14.350) 33.051 ======================= Grid point 276 (36/162) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.987 ( 20.336 11.741 3.076) 23.682 3.201 ( 25.317 14.617 8.606) 30.474 4.659 ( 13.846 7.994 -2.905) 16.250 5.319 ( 4.551 2.627 -24.042) 24.610 5.876 ( 13.752 7.940 3.884) 16.348 6.118 ( 1.190 0.687 0.070) 1.376 6.427 ( 12.643 7.299 0.560) 14.609 6.862 ( 0.900 0.519 1.373) 1.722 7.332 ( 0.246 0.142 -0.790) 0.840 7.607 ( 7.464 4.309 0.831) 8.659 8.197 ( 6.927 3.999 12.037) 14.452 11.404 ( -12.851 -7.420 -3.262) 15.194 11.976 ( -12.496 -7.214 -0.526) 14.438 12.643 ( -13.437 -7.758 -1.949) 15.638 14.526 ( 2.581 1.490 0.363) 3.002 15.940 ( 6.069 3.504 0.635) 7.036 17.253 ( -2.605 -1.504 0.192) 3.014 18.956 ( 0.824 0.476 0.002) 0.952 19.337 ( 0.810 0.467 -0.005) 0.935 39.191 ( 0.434 0.251 -0.455) 0.677 62.507 ( -20.494 -11.832 6.390) 24.512 ======================= Grid point 277 (37/162) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.390 ( 14.971 8.643 0.921) 17.311 3.745 ( 22.475 12.976 2.446) 26.067 4.945 ( 11.220 6.478 -1.616) 13.056 5.207 ( -9.541 -5.508 -16.697) 20.004 6.073 ( 3.423 1.976 4.963) 6.344 6.140 ( 0.696 0.402 -0.098) 0.809 6.737 ( 10.076 5.817 -4.954) 12.646 6.877 ( 0.488 0.282 0.976) 1.127 7.339 ( 4.186 2.417 3.095) 5.739 7.876 ( 11.631 6.715 -1.579) 13.523 8.370 ( 8.915 5.147 13.604) 17.060 11.183 ( -6.585 -3.802 -7.624) 10.767 11.704 ( -11.009 -6.356 0.194) 12.713 12.354 ( -11.991 -6.923 2.891) 14.144 14.586 ( 2.592 1.496 -0.119) 2.995 16.039 ( 2.863 1.653 -0.107) 3.308 17.182 ( -3.303 -1.907 -0.238) 3.821 18.972 ( 0.643 0.371 -0.013) 0.742 19.355 ( 0.761 0.439 0.629) 1.080 39.201 ( 0.458 0.265 0.357) 0.639 62.113 ( -14.273 -8.241 2.132) 16.618 ======================= Grid point 278 (38/162) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.649 ( 7.698 4.445 -0.881) 8.933 4.195 ( 16.309 9.416 -5.219) 19.542 4.980 ( -9.265 -5.349 -4.677) 11.676 5.154 ( 6.974 4.026 0.130) 8.053 6.100 ( 0.374 0.216 5.954) 5.970 6.145 ( -0.349 -0.201 -0.996) 1.074 6.862 ( 2.975 1.717 -11.288) 11.799 6.885 ( 0.307 0.177 0.788) 0.864 7.431 ( 1.070 0.618 8.297) 8.388 8.082 ( 6.212 3.586 -5.748) 9.192 8.588 ( 9.223 5.325 13.853) 17.474 11.112 ( 0.339 0.196 -8.988) 8.996 11.501 ( -6.494 -3.750 0.787) 7.540 12.111 ( -9.159 -5.288 6.241) 12.280 14.636 ( 1.638 0.946 -0.442) 1.942 16.080 ( 1.157 0.668 0.404) 1.396 17.115 ( -2.573 -1.486 -1.805) 3.477 18.984 ( 0.351 0.203 -0.031) 0.407 19.369 ( 0.411 0.237 0.789) 0.921 39.210 ( 0.295 0.170 0.848) 0.914 61.867 ( -7.351 -4.244 0.099) 8.488 ======================= Grid point 279 (39/162) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.730 ( -0.604 -0.349 -1.829) 1.957 4.361 ( -4.600 -2.656 -14.631) 15.566 4.906 ( 5.453 3.148 6.161) 8.809 5.250 ( 1.330 0.768 1.600) 2.218 6.124 ( 1.876 1.083 8.278) 8.557 6.125 ( -1.317 -0.760 -2.153) 2.636 6.892 ( 0.258 0.149 0.847) 0.898 6.921 ( 2.498 1.442 -10.549) 10.937 7.365 ( -5.952 -3.437 4.343) 8.131 8.134 ( -1.872 -1.081 -6.558) 6.905 8.732 ( 2.524 1.457 13.864) 14.167 11.183 ( 5.239 3.025 -7.680) 9.777 11.426 ( 0.061 0.035 1.037) 1.039 11.963 ( -3.303 -1.907 7.085) 8.046 14.656 ( 0.060 0.035 -0.524) 0.528 16.105 ( 1.320 0.762 1.365) 2.046 17.066 ( -1.839 -1.062 -3.387) 3.998 18.988 ( -0.001 -0.001 -0.040) 0.040 19.372 ( -0.182 -0.105 0.740) 0.769 39.214 ( 0.036 0.021 1.022) 1.023 61.783 ( -0.085 -0.049 -0.529) 0.538 ======================= Grid point 281 (40/162) ======================= q-point: (-0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.624 ( -8.695 -5.020 -1.617) 10.169 4.083 ( -17.158 -9.906 -9.332) 21.900 5.113 ( 9.501 5.485 -0.164) 10.972 5.206 ( -5.270 -3.043 1.742) 6.330 6.094 ( -1.212 -0.700 -2.529) 2.890 6.175 ( 2.125 1.227 6.522) 6.968 6.895 ( -0.027 -0.016 1.021) 1.021 6.953 ( -1.654 -0.955 -1.185) 2.248 7.233 ( -2.996 -1.730 -2.960) 4.553 8.006 ( -8.819 -5.092 -6.641) 12.157 8.677 ( -7.458 -4.306 14.201) 16.608 11.309 ( 5.267 3.041 -3.904) 7.227 11.504 ( 6.647 3.838 0.873) 7.725 11.994 ( 6.454 3.726 4.120) 8.515 14.638 ( -1.590 -0.918 -0.377) 1.874 16.146 ( 2.200 1.270 2.660) 3.678 17.026 ( -1.833 -1.058 -4.771) 5.220 18.984 ( -0.349 -0.202 -0.032) 0.404 19.360 ( -0.814 -0.470 0.547) 1.087 39.212 ( -0.239 -0.138 0.892) 0.934 61.864 ( 7.212 4.164 -0.007) 8.328 ======================= Grid point 282 (41/162) ======================= q-point: (-0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.346 ( -15.585 -8.998 -0.393) 18.000 3.635 ( -22.146 -12.786 -3.324) 25.787 5.018 ( -11.111 -6.415 0.539) 12.842 5.254 ( 1.666 0.962 -9.230) 9.428 6.076 ( -0.363 -0.210 -1.922) 1.967 6.186 ( -2.065 -1.192 -0.759) 2.502 6.797 ( -10.038 -5.796 7.126) 13.606 6.887 ( -0.726 -0.419 1.209) 1.471 7.303 ( 7.372 4.256 0.048) 8.512 7.783 ( -9.497 -5.483 -7.386) 13.222 8.411 ( -15.266 -8.814 14.093) 22.569 11.425 ( 5.599 3.233 -0.134) 6.467 11.712 ( 11.298 6.523 0.421) 13.052 12.237 ( 14.196 8.196 -0.254) 16.394 14.587 ( -2.759 -1.593 -0.087) 3.187 16.194 ( 1.700 0.981 5.476) 5.818 16.979 ( -2.325 -1.342 -7.240) 7.722 18.972 ( -0.631 -0.365 -0.010) 0.729 19.336 ( -1.241 -0.717 0.118) 1.438 39.204 ( -0.440 -0.254 0.426) 0.662 62.107 ( 14.218 8.209 1.960) 16.535 ======================= Grid point 283 (42/162) ======================= q-point: (-0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.931 ( -20.850 -12.038 1.349) 24.113 3.095 ( -25.298 -14.606 3.245) 29.392 4.723 ( -14.492 -8.367 -0.951) 16.761 5.122 ( -14.738 -8.509 -14.169) 22.145 6.042 ( -11.335 -6.544 -10.242) 16.619 6.076 ( 0.282 0.163 -1.083) 1.130 6.587 ( -6.938 -4.006 11.103) 13.692 6.861 ( -1.592 -0.919 1.309) 2.257 7.442 ( 0.094 0.054 5.885) 5.886 7.674 ( 3.716 2.145 -6.804) 8.044 8.045 ( -15.295 -8.831 13.007) 21.934 11.588 ( 9.188 5.305 2.369) 10.870 11.993 ( 13.019 7.516 -0.029) 15.033 12.601 ( 17.364 10.025 -3.397) 20.336 14.520 ( -3.048 -1.760 0.185) 3.524 16.198 ( -1.983 -1.145 11.206) 11.437 16.923 ( -2.477 -1.430 -12.490) 12.814 18.956 ( -0.806 -0.465 0.016) 0.930 19.307 ( -1.285 -0.742 -0.757) 1.666 39.193 ( -0.453 -0.261 -0.389) 0.652 62.501 ( 20.536 11.856 6.215) 24.514 ======================= Grid point 284 (43/162) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( -24.492 -14.141 3.012) 28.441 2.509 ( -26.044 -15.037 11.731) 32.280 4.384 ( -15.008 -8.665 -2.042) 17.449 4.573 ( -32.909 -19.000 -8.834) 39.014 5.657 ( -22.517 -13.000 -8.543) 27.368 6.085 ( 0.505 0.291 -0.370) 0.690 6.530 ( 1.855 1.071 -1.363) 2.539 6.817 ( -2.210 -1.276 1.190) 2.816 7.275 ( -12.153 -7.017 -3.296) 14.415 7.791 ( -7.364 -4.252 10.075) 13.184 7.910 ( 13.823 7.981 6.289) 17.156 11.852 ( 14.246 8.225 5.224) 17.259 12.279 ( 11.869 6.853 -0.176) 13.707 13.006 ( 18.230 10.525 -5.602) 21.783 14.457 ( -2.329 -1.345 0.250) 2.701 16.080 ( -8.817 -5.090 17.343) 20.110 16.872 ( -2.069 -1.195 -18.595) 18.748 18.937 ( -0.853 -0.493 0.032) 0.986 19.280 ( -1.052 -0.607 -2.351) 2.646 39.185 ( -0.197 -0.114 -1.412) 1.430 63.028 ( 25.886 14.945 14.225) 33.103 ======================= Grid point 285 (44/162) ======================= q-point: (-0.19 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( -26.643 -15.382 4.125) 31.040 1.945 ( -23.144 -13.362 23.503) 35.589 3.694 ( -43.608 -25.177 -0.402) 50.356 4.063 ( -13.044 -7.531 -2.574) 15.280 5.059 ( -29.358 -16.950 -2.774) 34.013 6.096 ( 0.372 0.215 0.207) 0.477 6.641 ( 7.095 4.096 -17.407) 19.238 6.766 ( -2.253 -1.301 0.825) 2.729 6.978 ( -12.946 -7.474 -8.965) 17.431 7.630 ( -8.545 -4.933 2.951) 10.299 8.258 ( 16.936 9.778 18.215) 26.725 12.225 ( 18.260 10.542 7.457) 22.364 12.514 ( 8.722 5.036 0.085) 10.072 13.417 ( 18.016 10.402 -6.112) 21.683 14.420 ( -0.922 -0.532 0.030) 1.065 15.791 ( -16.834 -9.719 17.509) 26.161 16.829 ( -1.660 -0.958 -20.079) 20.170 18.918 ( -0.777 -0.449 0.033) 0.898 19.256 ( -1.231 -0.711 -4.990) 5.189 39.186 ( 0.300 0.173 -2.241) 2.268 63.670 ( 31.045 17.924 28.311) 45.678 ======================= Grid point 286 (45/162) ======================= q-point: (-0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -27.273 -15.746 4.706) 31.841 1.492 ( -16.690 -9.636 36.327) 41.122 2.655 ( -46.827 -27.036 10.963) 55.171 3.806 ( -9.463 -5.463 -2.685) 11.251 4.383 ( -29.140 -16.824 -0.672) 33.655 6.100 ( 0.015 0.009 0.585) 0.585 6.691 ( -10.662 -6.156 -15.476) 19.776 6.720 ( -1.641 -0.948 0.396) 1.936 6.834 ( 7.261 4.192 -27.126) 28.392 7.360 ( -15.696 -9.062 -6.559) 19.274 8.698 ( 22.968 13.261 34.076) 43.180 12.639 ( 17.006 9.818 4.450) 20.135 12.669 ( 4.971 2.870 0.524) 5.763 13.815 ( 17.117 9.883 -2.659) 19.943 14.415 ( 0.380 0.220 -0.302) 0.533 15.314 ( -25.509 -14.728 8.330) 30.611 16.809 ( 0.379 0.219 -14.468) 14.475 18.903 ( -0.593 -0.343 0.019) 0.685 19.210 ( -3.378 -1.950 -8.929) 9.744 39.200 ( 0.950 0.548 -2.176) 2.437 64.465 ( 40.972 23.655 50.772) 69.398 ======================= Grid point 287 (46/162) ======================= q-point: (-0.06 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( -24.742 -14.285 6.518) 29.304 1.075 ( -28.173 -16.266 20.855) 38.643 1.742 ( -25.589 -14.774 49.434) 57.592 3.640 ( -5.162 -2.980 -2.710) 6.548 3.809 ( -19.816 -11.441 -1.824) 22.954 6.096 ( -0.372 -0.215 0.635) 0.767 6.405 ( -16.337 -9.432 -19.451) 27.097 6.695 ( -0.585 -0.338 0.195) 0.703 6.882 ( -12.284 -7.092 -7.161) 15.890 7.056 ( 0.165 0.095 -33.722) 33.723 9.363 ( 36.877 21.291 43.977) 61.214 12.744 ( 1.779 1.027 0.743) 2.184 12.893 ( 2.041 1.178 -6.427) 6.845 14.173 ( 12.949 7.476 3.620) 15.384 14.431 ( 0.861 0.497 -0.437) 1.086 14.663 ( -28.946 -16.712 -4.803) 33.768 16.868 ( 4.829 2.788 -3.706) 6.696 18.892 ( -0.328 -0.189 -0.000) 0.379 19.070 ( -9.552 -5.515 -10.679) 15.353 39.230 ( 1.702 0.983 -0.702) 2.087 65.648 ( 65.594 37.871 61.978) 97.868 ======================= Grid point 289 (47/162) ======================= q-point: ( 0.06 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 21.677 24.988 6.760) 33.764 1.418 ( 11.941 15.819 35.517) 40.673 2.336 ( 23.848 46.415 17.537) 55.051 3.751 ( 4.017 9.910 -3.552) 11.268 4.200 ( 15.666 26.532 -0.218) 30.813 6.085 ( -1.229 0.911 0.211) 1.544 6.586 ( 3.199 10.371 -15.059) 18.562 6.735 ( 2.307 1.499 -0.167) 2.756 6.876 ( -4.961 -7.657 -30.501) 31.836 7.272 ( 12.055 18.034 -9.240) 23.578 8.825 ( -17.133 -26.125 38.791) 49.808 12.673 ( -4.290 -4.274 -0.272) 6.062 12.762 ( -6.632 -14.764 3.700) 16.603 13.863 ( -15.118 -16.446 -2.075) 22.435 14.418 ( 0.692 -1.553 -0.109) 1.704 15.064 ( 7.256 29.666 2.640) 30.655 16.943 ( 11.212 -2.474 -9.519) 14.915 18.899 ( 0.290 0.592 -0.000) 0.659 19.195 ( 3.629 4.608 -10.273) 11.830 39.206 ( -0.679 -1.160 -1.906) 2.332 64.728 ( -26.576 -46.030 57.434) 78.254 ======================= Grid point 290 (48/162) ======================= q-point: ( 0.12 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 20.307 25.344 7.593) 33.352 1.834 ( 18.470 16.958 28.501) 37.961 3.314 ( 38.113 40.208 3.966) 55.543 3.964 ( 7.350 13.584 -3.942) 15.940 4.791 ( 22.784 23.882 -1.211) 33.029 6.082 ( -0.442 1.466 -0.173) 1.541 6.646 ( -8.800 -7.945 -21.462) 24.519 6.746 ( 4.942 5.128 -10.843) 12.973 6.819 ( 1.915 6.852 -1.962) 7.380 7.630 ( 12.761 9.805 -1.709) 16.184 8.330 ( -16.927 -16.375 23.714) 33.422 12.373 ( -15.203 -18.466 8.992) 25.554 12.562 ( -6.859 -4.496 -0.057) 8.201 13.449 ( -15.083 -13.733 -9.332) 22.432 14.422 ( 1.586 -1.549 0.453) 2.263 15.441 ( 7.365 21.502 6.055) 23.521 17.112 ( 10.009 -2.497 -7.636) 12.834 18.913 ( 0.512 0.838 0.004) 0.982 19.270 ( 2.211 1.031 -6.169) 6.634 39.189 ( -0.419 -0.481 -2.381) 2.465 63.929 ( -25.259 -29.198 35.351) 52.348 ======================= Grid point 291 (49/162) ======================= q-point: ( 0.19 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 18.265 25.266 6.146) 31.777 2.362 ( 22.654 18.605 19.057) 34.965 4.247 ( 11.477 15.768 -4.266) 19.964 4.346 ( 38.120 30.074 -2.670) 48.628 5.368 ( 19.651 16.792 -5.822) 26.496 6.099 ( 0.149 2.407 -0.477) 2.458 6.416 ( -8.625 -4.930 -13.012) 16.371 6.833 ( 1.668 2.666 0.258) 3.156 7.009 ( 8.786 10.965 -5.267) 15.006 7.861 ( -0.140 -3.061 11.053) 11.470 7.949 ( -4.585 -4.994 5.689) 8.850 11.924 ( -16.459 -15.878 6.095) 23.668 12.371 ( -9.818 -5.745 -0.984) 11.418 13.085 ( -12.846 -12.693 -8.724) 20.056 14.445 ( 2.308 -0.242 0.669) 2.415 15.732 ( 5.444 15.651 4.484) 17.167 17.211 ( 5.656 -4.474 -3.450) 7.994 18.932 ( 0.594 1.077 0.011) 1.230 19.302 ( 1.312 0.002 -2.697) 3.000 39.183 ( -0.013 -0.066 -1.842) 1.843 63.271 ( -23.041 -22.206 19.003) 37.217 ======================= Grid point 292 (50/162) ======================= q-point: ( 0.25 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( 15.681 24.085 4.428) 29.079 2.938 ( 23.647 17.782 11.252) 31.655 4.572 ( 10.040 15.070 -3.670) 18.476 5.155 ( 23.938 14.336 -15.723) 32.027 5.743 ( 11.336 9.346 -4.117) 15.257 6.119 ( -0.381 1.588 -1.020) 1.926 6.355 ( 3.631 5.770 0.241) 6.822 6.875 ( -0.015 3.058 1.164) 3.272 7.283 ( 9.163 8.330 -0.780) 12.408 7.604 ( -6.735 -5.254 2.515) 8.904 8.087 ( 8.605 0.997 10.323) 13.476 11.532 ( -13.256 -11.971 -0.302) 17.864 12.121 ( -12.226 -6.709 -0.928) 13.977 12.757 ( -11.589 -12.139 -4.175) 17.295 14.496 ( 2.902 1.595 0.490) 3.347 15.933 ( 2.897 11.043 1.763) 11.552 17.220 ( 1.944 -6.358 -0.612) 6.677 18.953 ( 0.521 1.267 0.011) 1.370 19.321 ( 1.138 -0.150 -0.618) 1.303 39.186 ( 0.333 0.129 -0.898) 0.967 62.712 ( -19.905 -17.273 9.191) 27.911 ======================= Grid point 293 (51/162) ======================= q-point: ( 0.31 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.320 ( 11.242 21.702 2.367) 24.555 3.495 ( 22.591 15.185 5.140) 27.702 4.863 ( 8.279 11.014 -3.319) 14.173 5.332 ( -5.188 1.907 -20.492) 21.224 6.011 ( 7.873 5.348 5.826) 11.159 6.136 ( 0.735 1.160 -0.258) 1.398 6.610 ( 12.993 9.940 -1.037) 16.392 6.890 ( -1.043 1.857 0.994) 2.350 7.331 ( -0.896 1.228 -0.116) 1.525 7.731 ( 12.550 6.907 0.561) 14.336 8.242 ( 9.480 0.661 12.456) 15.667 11.250 ( -8.202 -8.022 -5.560) 12.749 11.842 ( -12.378 -6.528 -0.385) 13.999 12.454 ( -10.445 -11.458 0.816) 15.526 14.570 ( 2.640 3.362 0.096) 4.276 16.048 ( 0.505 6.924 0.036) 6.943 17.168 ( 0.074 -6.822 0.150) 6.824 18.974 ( 0.298 1.368 0.001) 1.400 19.339 ( 1.169 -0.186 0.368) 1.240 39.195 ( 0.505 0.113 -0.018) 0.518 62.265 ( -15.329 -12.503 3.710) 20.127 ======================= Grid point 294 (52/162) ======================= q-point: ( 0.38 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.654 ( 4.937 17.825 0.436) 18.501 3.986 ( 19.353 11.351 -0.901) 22.454 4.996 ( -0.182 -2.949 -4.850) 5.679 5.271 ( -6.128 13.947 -6.380) 16.516 6.095 ( 0.809 0.744 5.147) 5.263 6.150 ( -0.324 0.291 -0.392) 0.586 6.820 ( 2.966 2.108 -8.422) 9.174 6.906 ( 1.420 3.531 0.935) 3.919 7.405 ( 3.606 3.268 6.476) 8.101 7.976 ( 9.640 3.275 -3.638) 10.811 8.440 ( 11.985 1.810 12.727) 17.575 11.105 ( -1.833 -3.965 -8.125) 9.225 11.596 ( -9.412 -4.715 0.273) 10.531 12.185 ( -8.467 -10.234 4.805) 14.125 14.643 ( 1.192 4.530 -0.274) 4.692 16.094 ( -0.782 3.524 -0.056) 3.611 17.103 ( -0.137 -5.847 -0.883) 5.915 18.989 ( -0.044 1.356 -0.015) 1.357 19.356 ( 1.014 -0.372 0.712) 1.294 39.204 ( 0.491 -0.043 0.586) 0.766 61.954 ( -9.554 -7.745 0.906) 12.332 ======================= Grid point 295 (53/162) ======================= q-point: ( 0.44 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.826 ( -2.762 13.087 -0.928) 13.408 4.325 ( 8.777 3.574 -9.668) 13.538 4.898 ( -2.904 -1.417 2.749) 4.243 5.352 ( -4.116 14.657 -0.584) 15.235 6.107 ( 0.807 0.518 7.228) 7.292 6.134 ( -0.986 -1.037 -1.292) 1.928 6.844 ( 1.240 -0.769 -6.453) 6.616 6.974 ( 0.064 6.201 -3.711) 7.226 7.416 ( -3.283 -2.148 6.582) 7.663 8.107 ( 3.766 -1.072 -6.159) 7.298 8.636 ( 8.895 -0.617 12.565) 15.407 11.109 ( 4.473 -0.562 -7.968) 9.155 11.451 ( -3.687 -1.413 0.740) 4.018 11.983 ( -4.395 -7.635 6.892) 11.185 14.690 ( -1.093 4.617 -0.460) 4.767 16.107 ( -0.254 1.940 0.775) 2.104 17.053 ( 0.164 -4.690 -2.535) 5.334 18.998 ( -0.448 1.229 -0.027) 1.308 19.364 ( 0.572 -0.686 0.753) 1.168 39.210 ( 0.338 -0.232 0.884) 0.975 61.793 ( -2.968 -3.208 -0.268) 4.379 ======================= Grid point 296 (54/162) ======================= q-point: (-0.50 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.815 ( -10.898 8.557 -1.173) 13.905 4.262 ( -12.442 -5.898 -10.818) 17.511 4.982 ( 8.834 3.170 4.072) 10.231 5.376 ( -8.477 11.641 0.165) 14.401 6.097 ( -0.942 -1.923 -1.065) 2.391 6.148 ( 2.371 1.168 6.820) 7.314 6.861 ( 1.468 -0.695 -3.002) 3.413 7.024 ( -1.886 6.105 -2.344) 6.806 7.288 ( -6.156 -3.897 0.579) 7.309 8.070 ( -4.302 -5.245 -6.386) 9.317 8.688 ( 0.259 -5.972 12.867) 14.188 11.214 ( 7.104 -0.009 -5.510) 8.991 11.452 ( 3.183 2.483 0.824) 4.120 11.917 ( 3.479 -2.463 5.881) 7.264 14.692 ( -3.321 3.425 -0.398) 4.787 16.136 ( 1.226 2.563 1.770) 3.347 17.012 ( 0.175 -4.393 -3.873) 5.859 18.998 ( -0.840 1.007 -0.027) 1.312 19.360 ( -0.052 -0.994 0.646) 1.187 39.210 ( 0.098 -0.379 0.906) 0.987 61.792 ( 4.105 0.897 -0.320) 4.213 ======================= Grid point 297 (55/162) ======================= q-point: (-0.44 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.629 ( -18.703 5.090 -0.076) 19.383 3.894 ( -21.007 -8.747 -5.446) 23.398 5.108 ( 1.321 -2.238 -0.119) 2.602 5.311 ( -9.008 8.972 -4.415) 13.458 6.074 ( 0.072 -0.925 -0.831) 1.245 6.190 ( 0.824 0.023 2.421) 2.558 6.856 ( -2.310 -2.355 2.085) 3.903 6.964 ( -7.456 -0.047 2.083) 7.742 7.253 ( 3.143 4.170 -2.419) 5.755 7.886 ( -9.159 -6.682 -6.547) 13.092 8.525 ( -9.239 -10.946 13.266) 19.524 11.325 ( 6.974 -1.293 -1.715) 7.297 11.600 ( 9.031 5.775 0.398) 10.727 12.064 ( 12.706 3.328 1.983) 13.284 14.647 ( -4.618 1.428 -0.144) 4.836 16.196 ( 1.510 4.180 3.484) 5.647 16.968 ( -0.110 -4.880 -5.428) 7.300 18.989 ( -1.150 0.730 -0.012) 1.362 19.344 ( -0.650 -1.149 0.378) 1.373 39.206 ( -0.163 -0.445 0.641) 0.797 61.949 ( 11.369 4.395 0.773) 12.213 ======================= Grid point 298 (56/162) ======================= q-point: (-0.38 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.289 ( -25.591 2.580 1.770) 25.782 3.403 ( -25.310 -10.392 -0.003) 27.361 4.945 ( -15.227 -1.486 -0.321) 15.303 5.241 ( -7.463 -2.220 -13.872) 15.908 6.078 ( -0.136 0.413 -0.352) 0.560 6.139 ( -5.490 -3.377 -5.581) 8.526 6.687 ( -9.677 -4.914 8.805) 13.976 6.900 ( -2.641 1.166 0.784) 2.992 7.405 ( 6.711 5.705 5.229) 10.244 7.686 ( -6.053 -4.188 -7.629) 10.601 8.197 ( -14.226 -12.429 12.800) 22.819 11.450 ( 9.534 -0.492 0.824) 9.583 11.851 ( 12.289 7.394 -0.169) 14.343 12.376 ( 17.798 5.694 -1.540) 18.750 14.571 ( -4.659 -0.484 0.141) 4.686 16.247 ( -1.408 4.475 7.646) 8.970 16.916 ( -0.125 -4.799 -9.055) 10.248 18.974 ( -1.326 0.442 0.012) 1.397 19.318 ( -0.999 -1.031 -0.195) 1.449 39.197 ( -0.338 -0.409 0.046) 0.533 62.260 ( 18.456 7.090 3.548) 20.087 ======================= Grid point 299 (57/162) ======================= q-point: (-0.31 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( -30.346 -1.602 2.895) 30.526 2.854 ( -27.951 -8.122 7.481) 30.054 4.630 ( -19.125 -1.661 -1.718) 19.274 4.917 ( -24.146 -10.984 -13.542) 29.784 5.882 ( -16.046 -9.033 -9.299) 20.629 6.101 ( -0.749 2.056 -1.594) 2.708 6.525 ( -3.251 -2.770 6.644) 7.899 6.861 ( -3.128 0.683 0.658) 3.268 7.414 ( -9.626 -2.587 1.503) 10.080 7.732 ( 12.184 2.400 0.771) 12.442 7.882 ( -9.268 -6.515 11.211) 15.938 11.656 ( 14.279 1.722 3.253) 14.746 12.138 ( 12.649 6.957 -0.489) 14.444 12.754 ( 19.912 5.405 -4.331) 21.082 14.489 ( -3.557 -1.589 0.272) 3.905 16.202 ( -7.783 0.763 13.736) 15.806 16.883 ( 0.098 -1.608 -14.620) 14.709 18.954 ( -1.345 0.186 0.031) 1.358 19.293 ( -1.007 -0.620 -1.296) 1.755 39.188 ( -0.293 -0.269 -0.849) 0.938 62.707 ( 24.947 8.718 9.058) 27.936 ======================= Grid point 300 (58/162) ======================= q-point: (-0.25 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -30.505 -4.076 7.497) 31.676 2.297 ( -30.644 -4.380 13.535) 33.786 4.227 ( -40.831 -14.058 -5.837) 43.576 4.290 ( -18.537 -1.897 -2.678) 18.825 5.410 ( -27.093 -10.976 -5.069) 29.668 6.103 ( -0.730 1.102 -0.261) 1.347 6.540 ( 6.071 -0.536 -8.980) 10.853 6.808 ( -3.469 0.160 -0.114) 3.475 7.144 ( -14.274 -6.228 -4.828) 16.305 7.735 ( -6.452 -0.921 7.643) 10.044 8.021 ( 17.415 3.014 10.462) 20.538 11.971 ( 19.452 3.789 6.365) 20.814 12.397 ( 10.679 4.725 -0.348) 11.682 13.145 ( 20.807 3.470 -6.446) 22.057 14.427 ( -1.711 -1.573 0.149) 2.329 15.986 ( -14.824 -5.421 15.856) 22.373 16.885 ( -1.414 3.870 -16.926) 17.420 18.933 ( -1.216 0.002 0.036) 1.217 19.273 ( -1.004 -0.076 -3.200) 3.355 39.184 ( 0.043 -0.067 -1.816) 1.817 63.268 ( 30.816 8.967 18.930) 37.261 ======================= Grid point 301 (59/162) ======================= q-point: (-0.19 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -34.065 0.107 5.208) 34.461 1.782 ( -24.319 -2.872 28.783) 37.791 3.308 ( -50.914 -11.822 3.037) 52.357 3.986 ( -15.233 -1.462 -3.239) 15.642 4.795 ( -32.712 -8.263 -1.039) 33.755 6.098 ( -0.324 -0.277 0.273) 0.506 6.682 ( 9.513 -0.006 -19.635) 21.819 6.746 ( -3.894 -0.983 -5.598) 6.890 6.868 ( -10.972 -3.552 -7.607) 13.816 7.570 ( -13.186 -0.402 -0.828) 13.218 8.378 ( 21.988 1.978 23.551) 32.280 12.370 ( 22.052 4.001 7.637) 23.677 12.584 ( 7.675 1.603 0.294) 7.846 13.520 ( 21.267 0.042 -6.491) 22.236 14.403 ( 0.101 -0.543 -0.093) 0.560 15.598 ( -21.886 -9.954 11.689) 26.734 16.905 ( -3.537 8.858 -14.621) 17.457 18.914 ( -0.972 -0.081 0.023) 0.976 19.251 ( -1.999 0.316 -6.239) 6.559 39.189 ( 0.614 0.090 -2.373) 2.453 63.928 ( 37.956 7.340 35.329) 52.370 ======================= Grid point 306 (60/162) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 16.264 23.194 18.132) 33.634 2.303 ( 18.648 29.543 7.436) 35.718 4.099 ( 25.124 38.203 -4.055) 45.903 4.274 ( 9.293 17.663 -3.598) 20.280 5.282 ( 13.279 25.030 -3.470) 28.546 6.114 ( 0.832 1.722 -0.265) 1.931 6.502 ( -7.144 -5.679 -13.210) 16.055 6.819 ( 2.915 3.253 -2.157) 4.871 7.038 ( 3.211 14.025 -3.997) 14.933 7.768 ( 7.239 4.011 6.328) 10.418 8.024 ( -11.451 -14.555 11.636) 21.872 11.997 ( -12.226 -18.891 6.818) 23.512 12.440 ( -5.558 -8.121 -0.602) 9.859 13.153 ( -11.825 -16.417 -7.914) 21.725 14.413 ( 1.184 0.953 0.226) 1.537 15.851 ( 2.206 19.370 8.989) 21.467 17.032 ( 8.400 -5.312 -9.031) 13.429 18.933 ( 0.660 1.198 0.028) 1.368 19.281 ( 1.175 0.283 -3.383) 3.593 39.183 ( -0.104 -0.126 -1.965) 1.971 63.359 ( -16.365 -28.477 20.918) 38.940 ======================= Grid point 307 (61/162) ======================= q-point: ( 0.19 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( 19.317 21.896 11.569) 31.407 2.888 ( 15.449 30.047 6.367) 34.381 4.582 ( 8.613 17.384 -4.423) 19.898 4.887 ( 26.613 23.940 -11.403) 37.568 5.677 ( 9.573 14.576 -5.488) 18.282 6.147 ( -0.117 1.690 -2.335) 2.885 6.392 ( -1.810 3.617 -0.849) 4.133 6.895 ( 1.951 3.315 -0.455) 3.873 7.255 ( 5.795 13.817 0.425) 14.989 7.679 ( -9.639 -9.599 4.315) 14.271 7.945 ( 7.638 -0.512 8.933) 11.765 11.618 ( -12.339 -14.795 2.057) 19.375 12.235 ( -9.059 -8.382 -1.191) 12.400 12.807 ( -10.529 -15.556 -5.140) 19.475 14.464 ( 2.817 2.540 0.391) 3.813 16.044 ( 0.279 15.451 4.529) 16.104 17.076 ( 5.281 -8.954 -3.661) 11.021 18.958 ( 0.655 1.573 0.032) 1.705 19.299 ( 1.069 -0.173 -1.253) 1.656 39.183 ( 0.134 0.101 -1.165) 1.177 62.829 ( -16.474 -22.303 11.019) 29.837 ======================= Grid point 308 (62/162) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( 19.862 18.936 6.171) 28.127 3.402 ( 10.574 29.300 4.861) 31.527 4.858 ( 6.218 11.496 -5.170) 14.056 5.371 ( 8.602 10.958 -19.538) 23.996 5.936 ( 8.460 9.717 3.311) 13.302 6.144 ( -0.501 1.100 -0.474) 1.298 6.531 ( 7.772 10.537 1.102) 13.139 6.937 ( -0.934 2.639 0.585) 2.860 7.375 ( -2.918 0.951 1.125) 3.268 7.623 ( 7.648 7.474 0.974) 10.738 8.071 ( 9.147 -2.335 10.837) 14.372 11.307 ( -9.336 -10.604 -2.945) 14.431 11.978 ( -11.312 -7.967 -1.182) 13.886 12.489 ( -9.254 -15.034 -0.738) 17.670 14.556 ( 3.567 4.687 0.274) 5.896 16.158 ( -2.409 11.335 0.891) 11.622 17.050 ( 3.432 -10.619 -0.520) 11.172 18.985 ( 0.407 1.930 0.029) 1.972 19.315 ( 1.157 -0.420 -0.028) 1.231 39.188 ( 0.334 0.074 -0.351) 0.490 62.376 ( -14.224 -16.567 5.058) 22.413 ======================= Grid point 309 (63/162) ======================= q-point: ( 0.31 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.786 ( 17.816 15.190 0.937) 23.431 3.807 ( 4.822 26.132 3.358) 26.784 4.980 ( 1.006 0.392 -5.565) 5.668 5.518 ( -3.170 17.075 -10.731) 20.415 6.095 ( 1.688 3.991 5.522) 7.020 6.157 ( 0.184 0.730 -0.425) 0.865 6.774 ( 7.779 6.312 -4.361) 10.925 6.925 ( -1.291 2.032 1.429) 2.800 7.389 ( 2.340 3.785 2.496) 5.102 7.848 ( 8.868 4.736 0.065) 10.053 8.231 ( 12.321 -1.615 9.937) 15.911 11.105 ( -4.368 -6.446 -5.988) 9.823 11.716 ( -10.618 -6.421 -0.705) 12.429 12.201 ( -7.694 -14.217 3.286) 16.496 14.668 ( 2.700 6.695 0.005) 7.219 16.187 ( -4.308 6.789 -0.503) 8.056 17.002 ( 3.039 -9.715 -0.106) 10.180 19.009 ( -0.047 2.178 0.018) 2.179 19.330 ( 1.224 -0.763 0.513) 1.531 39.195 ( 0.433 -0.128 0.244) 0.513 62.031 ( -10.243 -11.078 1.828) 15.198 ======================= Grid point 310 (64/162) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.054 ( -3.188 21.638 0.307) 21.874 4.184 ( 13.845 9.021 -3.288) 16.849 4.941 ( -3.101 -1.540 -0.172) 3.466 5.631 ( -6.031 20.830 -3.884) 22.031 6.117 ( -1.337 1.603 5.522) 5.904 6.145 ( -1.325 -0.486 0.174) 1.422 6.845 ( -0.613 1.486 -7.211) 7.388 7.003 ( 3.683 5.466 -0.493) 6.610 7.440 ( -0.842 0.207 6.381) 6.439 8.000 ( 6.802 -0.850 -4.523) 8.213 8.433 ( 12.587 -2.736 9.149) 15.800 11.038 ( 1.637 -2.545 -6.550) 7.215 11.516 ( -6.543 -3.541 -0.078) 7.440 11.961 ( -4.710 -12.399 5.883) 14.510 14.764 ( 0.022 7.659 -0.229) 7.662 16.164 ( -3.608 3.540 0.004) 5.055 16.966 ( 2.797 -7.884 -1.476) 8.494 19.025 ( -0.619 2.237 0.009) 2.321 19.340 ( 1.086 -1.178 0.670) 1.737 39.200 ( 0.433 -0.366 0.572) 0.805 61.817 ( -5.042 -6.097 0.311) 7.918 ======================= Grid point 311 (65/162) ======================= q-point: ( 0.44 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.116 ( -9.961 13.845 -1.948) 17.167 4.372 ( -1.480 3.887 -6.092) 7.377 4.912 ( 1.451 1.727 5.095) 5.572 5.699 ( -9.974 20.041 -2.118) 22.486 6.099 ( -1.533 -1.775 1.966) 3.060 6.126 ( 0.507 0.781 4.612) 4.705 6.854 ( -0.010 1.940 -5.267) 5.613 7.100 ( 0.708 5.973 -1.325) 6.159 7.356 ( -5.974 -3.344 2.933) 7.448 8.044 ( 1.261 -5.108 -5.709) 7.764 8.558 ( 6.962 -7.401 9.159) 13.679 11.093 ( 5.894 -0.886 -5.233) 7.932 11.441 ( -0.150 0.191 0.385) 0.455 11.824 ( 1.406 -8.272 6.234) 10.453 14.806 ( -3.660 6.695 -0.263) 7.634 16.158 ( -0.617 3.476 0.900) 3.643 16.936 ( 2.126 -7.101 -2.874) 7.950 19.031 ( -1.184 2.061 0.007) 2.377 19.343 ( 0.700 -1.493 0.647) 1.772 39.202 ( 0.336 -0.525 0.682) 0.924 61.743 ( 1.019 -1.901 -0.148) 2.162 ======================= Grid point 313 (66/162) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.994 ( -15.249 5.159 -2.766) 16.334 4.212 ( -20.149 4.817 -0.972) 20.740 5.004 ( 6.538 -1.109 1.017) 6.709 5.668 ( -15.697 16.850 -3.829) 23.345 6.059 ( -0.003 -1.496 0.760) 1.678 6.164 ( 2.210 0.346 4.094) 4.665 6.875 ( -0.507 1.945 -1.218) 2.350 7.078 ( -6.891 -2.579 0.976) 7.422 7.279 ( -0.771 4.672 -0.999) 4.839 7.946 ( -5.288 -6.710 -5.855) 10.356 8.505 ( -1.893 -12.224 9.991) 15.901 11.184 ( 6.486 -2.863 -2.647) 7.568 11.516 ( 6.477 3.846 0.134) 7.534 11.874 ( 10.530 -1.807 3.958) 11.393 14.771 ( -6.491 3.989 -0.049) 7.619 16.217 ( 1.879 5.999 1.811) 6.542 16.894 ( 1.371 -7.635 -3.854) 8.662 19.025 ( -1.623 1.670 0.015) 2.329 19.335 ( 0.156 -1.548 0.512) 1.638 39.201 ( 0.150 -0.558 0.602) 0.834 61.814 ( 7.681 1.319 0.239) 7.797 ======================= Grid point 314 (67/162) ======================= q-point: (-0.44 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.698 ( -20.707 -3.530 -1.217) 21.041 3.847 ( -29.130 8.299 3.374) 30.477 5.048 ( 0.471 -4.050 -3.172) 5.166 5.494 ( -19.021 9.080 -9.560) 23.144 6.077 ( 1.223 1.535 2.433) 3.126 6.172 ( -1.501 -1.696 -1.788) 2.886 6.804 ( -8.542 -3.228 3.958) 9.952 6.958 ( -2.908 0.142 -0.482) 2.951 7.369 ( 3.750 6.291 3.146) 7.971 7.769 ( -7.896 -4.248 -5.176) 10.353 8.270 ( -9.559 -14.245 10.492) 20.109 11.271 ( 8.455 -3.781 -0.749) 9.292 11.719 ( 11.077 5.901 -0.635) 12.567 12.119 ( 16.887 2.125 1.028) 17.051 14.675 ( -7.269 1.046 0.224) 7.347 16.318 ( 0.699 8.218 4.252) 9.280 16.838 ( 1.586 -8.107 -5.847) 10.120 19.009 ( -1.860 1.144 0.031) 2.183 19.319 ( -0.354 -1.256 0.205) 1.321 39.196 ( -0.077 -0.474 0.288) 0.560 62.028 ( 14.640 3.415 1.718) 15.131 ======================= Grid point 315 (68/162) ======================= q-point: (-0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.242 ( -26.731 -5.387 3.545) 27.498 3.401 ( -32.382 6.654 5.051) 33.442 4.914 ( -12.477 -2.579 -3.324) 13.167 5.217 ( -20.269 1.242 -15.778) 25.717 6.025 ( -9.409 -5.164 -3.716) 11.358 6.130 ( -0.050 2.047 -1.782) 2.714 6.604 ( -9.406 -3.704 6.688) 12.121 6.925 ( -2.815 1.315 -0.070) 3.107 7.500 ( 4.024 2.574 8.330) 9.603 7.627 ( -4.662 -1.548 -5.470) 7.352 7.966 ( -9.486 -9.268 10.296) 16.790 11.418 ( 12.786 -2.532 0.636) 13.050 11.984 ( 12.888 5.540 -1.119) 14.072 12.456 ( 19.500 2.527 -1.803) 19.746 14.559 ( -6.206 -0.784 0.357) 6.266 16.345 ( -6.123 3.753 9.112) 11.602 16.824 ( 4.174 -2.807 -9.874) 11.081 18.986 ( -1.872 0.606 0.045) 1.968 19.301 ( -0.630 -0.637 -0.412) 0.986 39.189 ( -0.226 -0.312 -0.313) 0.497 62.373 ( 21.442 4.185 4.960) 22.402 ======================= Grid point 316 (69/162) ======================= q-point: (-0.31 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( -29.264 -2.331 9.838) 30.961 2.878 ( -34.545 2.880 6.353) 35.242 4.611 ( -19.565 -1.554 -3.418) 19.922 4.780 ( -32.418 -0.823 -12.346) 34.699 5.726 ( -18.982 -5.905 -6.265) 20.843 6.140 ( -1.485 1.554 -2.004) 2.939 6.465 ( -1.229 -3.563 1.075) 3.919 6.880 ( -3.897 1.098 -0.715) 4.112 7.337 ( -14.908 -5.080 0.770) 15.769 7.730 ( 12.291 -1.863 5.499) 13.594 7.847 ( -1.642 2.542 8.144) 8.688 11.661 ( 17.961 -1.069 3.232) 18.281 12.242 ( 12.140 2.951 -1.073) 12.540 12.813 ( 20.297 0.932 -4.915) 20.904 14.462 ( -3.978 -0.886 0.300) 4.087 16.175 ( -12.698 -4.480 10.388) 17.006 16.916 ( 3.706 5.747 -10.400) 12.446 18.959 ( -1.687 0.185 0.045) 1.697 19.287 ( -0.652 0.157 -1.530) 1.670 39.184 ( -0.160 -0.132 -1.147) 1.165 62.828 ( 27.567 3.285 10.970) 29.850 ======================= Grid point 324 (70/162) ======================= q-point: ( 0.19 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( 14.844 22.928 5.806) 27.924 3.475 ( 16.533 29.230 6.524) 34.210 4.868 ( 4.580 10.331 -6.048) 12.817 5.288 ( 16.405 18.325 -16.394) 29.558 5.940 ( 3.706 11.943 -1.415) 12.585 6.158 ( 0.159 -0.183 -0.870) 0.903 6.543 ( 3.197 10.102 3.347) 11.112 6.948 ( 1.999 1.867 -0.334) 2.756 7.460 ( -5.392 0.927 5.985) 8.109 7.612 ( 3.862 8.351 -1.742) 9.364 7.920 ( 4.988 -0.778 9.811) 11.034 11.362 ( -9.726 -11.005 -0.696) 14.704 12.042 ( -6.621 -11.204 -1.609) 13.114 12.485 ( -8.979 -17.078 -1.508) 19.353 14.548 ( 3.260 5.869 0.390) 6.725 16.315 ( -0.888 11.731 4.309) 12.529 16.877 ( 2.691 -10.818 -4.322) 11.956 18.992 ( 1.027 1.821 0.058) 2.091 19.298 ( 0.510 0.045 -0.362) 0.627 39.186 ( 0.058 0.172 -0.471) 0.505 62.416 ( -11.186 -19.557 5.560) 23.206 ======================= Grid point 325 (71/162) ======================= q-point: ( 0.25 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.659 ( 15.071 18.037 2.171) 23.605 3.986 ( 9.080 29.523 5.924) 31.451 4.960 ( 1.145 -0.183 -6.540) 6.642 5.664 ( 6.730 17.655 -13.082) 22.981 6.105 ( 4.211 7.576 2.142) 8.929 6.163 ( 0.130 0.953 1.839) 2.075 6.716 ( 5.863 7.733 -0.852) 9.741 6.970 ( -1.053 1.186 0.927) 1.837 7.398 ( -0.543 1.831 1.760) 2.597 7.808 ( 4.315 9.830 2.659) 11.060 8.013 ( 9.193 -3.147 6.878) 11.904 11.132 ( -6.655 -6.891 -3.483) 10.193 11.808 ( -8.593 -9.228 -1.693) 12.723 12.178 ( -7.712 -16.536 2.223) 18.381 14.680 ( 4.097 7.839 0.310) 8.850 16.360 ( -5.996 9.005 -0.271) 10.822 16.822 ( 4.764 -12.186 -0.391) 13.090 19.027 ( 0.645 2.332 0.064) 2.421 19.305 ( 0.677 -0.593 0.266) 0.939 39.188 ( 0.156 -0.053 0.015) 0.165 62.077 ( -9.279 -13.678 2.423) 16.705 ======================= Grid point 326 (72/162) ======================= q-point: ( 0.31 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.053 ( 13.297 12.648 -1.345) 18.401 4.331 ( -0.996 25.304 3.191) 25.524 4.952 ( 0.464 -1.554 -0.765) 1.793 5.872 ( -0.074 14.767 -4.291) 15.378 6.156 ( -1.118 -0.802 1.005) 1.704 6.221 ( -2.229 11.279 1.727) 11.627 6.860 ( 3.081 3.304 -5.812) 7.361 6.980 ( 2.058 3.273 2.022) 4.363 7.443 ( 1.637 1.177 4.145) 4.610 7.912 ( 2.306 1.772 -1.089) 3.106 8.177 ( 12.947 -4.092 4.615) 14.341 11.013 ( -1.757 -2.532 -4.219) 5.225 11.591 ( -7.445 -6.234 -1.255) 9.791 11.907 ( -5.354 -15.557 4.874) 17.160 14.825 ( 2.678 8.987 0.133) 9.379 16.303 ( -7.664 4.871 -1.009) 9.137 16.806 ( 5.670 -9.929 -0.395) 11.441 19.057 ( -0.115 2.751 0.066) 2.755 19.309 ( 0.909 -1.356 0.516) 1.712 39.190 ( 0.250 -0.326 0.268) 0.491 61.840 ( -5.859 -8.351 0.870) 10.238 ======================= Grid point 327 (73/162) ======================= q-point: ( 0.38 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.310 ( 2.377 5.992 -7.044) 9.549 4.470 ( -2.491 16.516 2.935) 16.959 4.961 ( -2.233 4.519 6.157) 7.957 5.981 ( -0.908 10.233 0.563) 10.289 6.110 ( -1.873 -1.524 4.266) 4.902 6.249 ( -9.611 14.259 -1.765) 17.286 6.894 ( -1.068 3.538 -5.060) 6.266 7.099 ( 5.149 3.871 -0.333) 6.451 7.420 ( -3.978 -1.867 3.775) 5.793 7.948 ( 3.274 -4.087 -4.504) 6.907 8.325 ( 10.724 -8.394 3.899) 14.165 11.017 ( 2.643 0.642 -3.366) 4.328 11.455 ( -2.865 -2.721 -0.390) 3.971 11.711 ( -0.511 -12.803 5.606) 13.986 14.926 ( -1.299 8.258 0.017) 8.359 16.235 ( -4.350 3.934 -0.075) 5.865 16.803 ( 4.388 -8.624 -1.839) 9.850 19.075 ( -1.074 2.827 0.069) 3.025 19.310 ( 1.066 -1.910 0.564) 2.259 39.191 ( 0.320 -0.506 0.360) 0.698 61.718 ( -1.340 -3.988 0.265) 4.215 ======================= Grid point 328 (74/162) ======================= q-point: (-0.56 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.238 ( -11.229 0.935 -6.320) 12.920 4.591 ( -6.765 15.181 4.171) 17.135 4.932 ( -2.610 0.001 4.605) 5.293 6.038 ( -0.165 3.283 2.146) 3.926 6.104 ( -2.328 6.300 1.863) 6.970 6.173 ( -12.649 10.554 -1.838) 16.575 6.916 ( -0.808 4.043 -2.574) 4.861 7.139 ( -3.667 -3.503 0.466) 5.093 7.347 ( -1.823 3.491 0.663) 3.993 7.930 ( -0.068 -5.540 -5.172) 7.580 8.356 ( 4.777 -12.725 4.602) 14.350 11.076 ( 3.377 -0.921 -1.925) 3.995 11.454 ( 3.778 1.041 -0.041) 3.919 11.673 ( 8.127 -6.661 4.550) 11.451 14.929 ( -6.211 5.346 0.114) 8.196 16.254 ( 0.728 6.474 0.555) 6.538 16.778 ( 2.653 -8.970 -2.670) 9.727 19.075 ( -1.896 2.356 0.075) 3.026 19.308 ( 0.950 -1.902 0.518) 2.188 39.191 ( 0.311 -0.527 0.369) 0.715 61.717 ( 4.045 -0.841 0.243) 4.139 ======================= Grid point 329 (75/162) ======================= q-point: (-0.50 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.992 ( -17.163 -1.582 -3.175) 17.526 4.432 ( -26.330 12.155 7.895) 30.056 4.943 ( 5.493 -4.364 -2.831) 7.565 5.941 ( -18.168 5.977 -8.515) 20.935 6.097 ( -2.628 8.835 3.797) 9.969 6.164 ( 1.145 -0.014 1.100) 1.588 6.908 ( -5.836 -0.554 1.064) 5.958 6.995 ( -3.262 -2.843 -1.263) 4.508 7.394 ( 0.488 4.584 3.214) 5.620 7.850 ( -4.504 -1.337 -4.326) 6.387 8.236 ( -2.902 -14.236 5.963) 15.705 11.115 ( 4.877 -3.887 -1.219) 6.354 11.591 ( 9.198 3.397 -1.086) 9.866 11.848 ( 15.652 -0.756 3.276) 16.009 14.831 ( -9.004 2.000 0.328) 9.229 16.375 ( 3.196 9.970 1.429) 10.567 16.717 ( 1.611 -10.236 -3.301) 10.875 19.058 ( -2.320 1.475 0.079) 2.750 19.305 ( 0.520 -1.314 0.394) 1.467 39.191 ( 0.183 -0.409 0.289) 0.533 61.838 ( 10.097 0.968 0.819) 10.176 ======================= Grid point 330 (76/162) ======================= q-point: (-0.44 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.633 ( -23.042 -1.396 0.942) 23.104 4.012 ( -31.806 4.927 7.338) 33.012 4.970 ( 0.570 -2.792 -6.486) 7.084 5.639 ( -22.864 4.981 -12.769) 26.658 6.112 ( -4.715 0.151 1.786) 5.044 6.150 ( -0.671 0.903 0.065) 1.127 6.738 ( -9.290 -2.961 1.679) 9.894 6.972 ( -1.347 0.876 0.284) 1.632 7.433 ( 2.020 -0.590 3.652) 4.215 7.772 ( -7.461 4.627 0.196) 8.781 8.013 ( -6.975 -10.133 6.953) 14.131 11.194 ( 9.342 -3.813 -1.490) 10.200 11.809 ( 12.332 2.742 -1.686) 12.746 12.149 ( 18.653 1.269 1.404) 18.749 14.684 ( -8.885 0.001 0.429) 8.895 16.471 ( -4.324 3.369 4.676) 7.205 16.696 ( 7.341 -2.535 -5.763) 9.671 19.028 ( -2.342 0.579 0.075) 2.413 19.301 ( 0.012 -0.438 0.137) 0.459 39.189 ( -0.022 -0.220 0.032) 0.223 62.076 ( 16.458 1.340 2.380) 16.683 ======================= Grid point 341 (77/162) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.988 ( 10.500 15.260 -1.199) 18.563 4.531 ( 9.597 25.326 7.946) 28.225 4.904 ( -0.491 -4.705 -3.337) 5.789 5.952 ( 3.131 9.227 -4.075) 10.561 6.159 ( -0.181 -0.502 1.436) 1.532 6.286 ( 11.206 10.857 -2.376) 15.783 6.848 ( 1.510 6.836 -1.632) 7.188 6.994 ( 0.547 0.969 1.202) 1.638 7.427 ( 0.591 0.584 3.721) 3.812 7.936 ( 9.180 -0.869 0.263) 9.225 7.999 ( -5.907 5.458 1.885) 8.261 11.045 ( -4.382 -1.882 -2.031) 5.184 11.629 ( -5.112 -8.750 -2.049) 10.339 11.855 ( -7.314 -15.993 4.169) 18.074 14.848 ( 4.836 8.797 0.401) 10.047 16.504 ( -9.520 5.403 -1.923) 11.114 16.592 ( 7.112 -10.498 0.324) 12.684 19.074 ( 1.325 2.334 0.111) 2.686 19.292 ( -0.311 -0.794 0.384) 0.935 39.186 ( -0.111 -0.152 0.150) 0.241 61.849 ( -5.443 -9.525 1.081) 11.023 ======================= Grid point 342 (78/162) ======================= q-point: ( 0.31 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.279 ( 8.473 10.372 -3.048) 13.735 4.676 ( -7.171 5.643 -1.930) 9.327 5.014 ( 6.467 11.006 10.588) 16.585 6.023 ( 0.821 2.867 3.220) 4.389 6.128 ( -1.899 -1.864 3.885) 4.709 6.561 ( -0.727 20.022 -6.450) 21.048 6.933 ( 1.689 4.502 -3.072) 5.706 7.034 ( 3.808 1.940 0.883) 4.364 7.433 ( 0.035 -1.944 3.395) 3.912 7.924 ( -4.639 -0.332 -2.576) 5.316 8.062 ( 9.838 -7.662 -1.103) 12.518 11.015 ( 0.005 2.760 -1.032) 2.946 11.480 ( -4.186 -4.864 -1.636) 6.622 11.604 ( -3.590 -14.950 5.133) 16.209 14.999 ( 2.391 8.108 0.329) 8.460 16.378 ( -7.840 2.929 -1.266) 8.465 16.628 ( 6.061 -7.865 -0.761) 9.959 19.114 ( 0.196 2.987 0.143) 2.997 19.277 ( 0.245 -1.956 0.448) 2.022 39.183 ( 0.045 -0.342 0.133) 0.370 61.708 ( -2.654 -5.066 0.580) 5.749 ======================= Grid point 343 (79/162) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.405 ( -5.182 3.928 -5.433) 8.473 4.649 ( 3.734 2.393 -0.402) 4.453 5.127 ( -7.385 10.170 12.703) 17.870 6.049 ( -0.567 0.165 3.635) 3.683 6.094 ( 0.998 -0.013 6.153) 6.233 6.621 ( -13.786 19.252 -6.489) 24.552 6.978 ( -1.131 4.638 -1.914) 5.143 7.126 ( 2.293 -1.814 -0.171) 2.929 7.391 ( -1.373 -0.685 1.529) 2.166 7.869 ( 0.786 -2.720 -4.863) 5.627 8.118 ( 7.953 -11.862 -1.144) 14.327 11.063 ( -0.106 3.759 0.155) 3.763 11.405 ( 1.266 -2.985 1.291) 3.490 11.482 ( 4.163 -9.160 2.341) 10.330 15.064 ( -2.925 5.237 0.325) 6.007 16.327 ( -2.517 5.596 -0.453) 6.152 16.634 ( 4.008 -8.465 -1.791) 9.536 19.132 ( -1.639 2.863 0.161) 3.303 19.267 ( 1.298 -2.321 0.439) 2.696 39.182 ( 0.216 -0.361 0.111) 0.435 61.660 ( 1.086 -1.910 0.460) 2.245 ======================= Grid point 345 (80/162) ======================= q-point: (-0.56 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.249 ( -13.489 0.833 -3.768) 14.030 4.783 ( 7.659 0.542 -1.997) 7.933 4.950 ( -20.891 4.247 11.780) 24.357 6.033 ( -0.988 -0.519 2.898) 3.106 6.133 ( 2.260 0.129 4.468) 5.009 6.502 ( -19.154 14.402 -7.768) 25.192 6.990 ( -3.083 1.792 -0.047) 3.566 7.021 ( -4.876 -5.943 -0.577) 7.709 7.413 ( 1.311 1.578 2.719) 3.406 7.892 ( 0.725 3.439 -4.314) 5.565 8.096 ( 3.491 -12.465 0.246) 12.947 11.051 ( -1.020 -1.795 -0.057) 2.066 11.480 ( 6.417 1.390 -1.341) 6.701 11.579 ( 13.969 -2.417 4.271) 14.806 15.001 ( -8.097 1.795 0.397) 8.303 16.405 ( 3.499 8.001 -0.452) 8.744 16.597 ( 1.413 -8.577 -1.697) 8.857 19.114 ( -2.678 1.308 0.150) 2.984 19.276 ( 1.509 -1.105 0.420) 1.917 39.183 ( 0.286 -0.226 0.138) 0.390 61.708 ( 5.687 -0.198 0.568) 5.719 ======================= Grid point 359 (81/162) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.460 ( 5.778 7.986 -3.487) 10.456 4.640 ( -4.953 -5.595 -2.722) 7.953 5.246 ( 4.882 7.871 15.005) 17.634 6.052 ( 0.956 1.042 5.022) 5.218 6.091 ( -1.462 -1.798 5.558) 6.022 6.880 ( 7.895 9.956 -8.417) 15.241 7.036 ( -2.584 5.048 0.337) 5.681 7.051 ( 3.173 -0.273 -0.001) 3.185 7.386 ( -0.768 -2.007 1.427) 2.579 7.893 ( -0.439 -4.152 -4.436) 6.092 7.927 ( -3.462 -2.518 -4.363) 6.112 11.115 ( 2.986 6.753 2.052) 7.663 11.337 ( -5.598 -11.006 4.568) 13.166 11.415 ( -1.110 -1.971 -2.228) 3.175 15.116 ( 1.897 3.334 0.459) 3.863 16.422 ( 0.202 1.518 -1.132) 1.904 16.511 ( -1.363 -3.606 -1.224) 4.044 19.170 ( 1.466 2.557 0.235) 2.957 19.235 ( -1.237 -2.173 0.357) 2.526 39.178 ( -0.087 -0.147 0.002) 0.170 61.642 ( -0.966 -1.680 0.572) 2.021 ======================= Grid point 542 (82/162) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 -0.000 8.602) 8.602 0.558 ( 0.000 0.000 8.602) 8.602 2.995 ( -0.000 0.000 66.733) 66.733 3.507 ( 0.000 -0.000 -3.065) 3.065 3.507 ( 0.000 0.000 -3.065) 3.065 6.086 ( -0.000 0.000 -53.836) 53.836 6.093 ( -0.000 -0.000 0.339) 0.339 6.093 ( 0.000 0.000 0.339) 0.339 6.703 ( 0.000 -0.000 0.378) 0.378 6.703 ( -0.000 0.000 0.378) 0.378 10.391 ( 0.000 -0.000 13.505) 13.505 12.767 ( 0.000 -0.000 0.530) 0.530 12.767 ( -0.000 0.000 0.530) 0.530 14.166 ( 0.000 -0.000 0.017) 0.017 14.442 ( 0.000 -0.000 -0.235) 0.235 14.442 ( 0.000 0.000 -0.235) 0.235 16.959 ( 0.000 0.000 0.357) 0.357 18.888 ( 0.000 -0.000 -0.015) 0.015 18.888 ( 0.000 0.000 -0.015) 0.015 39.258 ( -0.000 0.000 -0.063) 0.063 66.800 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 543 (83/162) ======================= q-point: ( 0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 23.411 13.517 4.896) 27.473 1.204 ( 42.499 24.537 6.741) 49.534 2.882 ( -3.477 -2.008 47.969) 48.137 3.546 ( 4.071 2.350 -2.903) 5.525 3.859 ( 24.247 13.999 10.125) 29.773 6.062 ( -1.915 -1.105 -50.904) 50.952 6.078 ( -0.632 -0.365 0.616) 0.955 6.208 ( 8.105 4.679 -4.026) 10.188 6.730 ( 1.726 0.997 0.198) 2.003 6.899 ( 16.674 9.627 0.410) 19.258 9.955 ( -31.689 -18.296 17.991) 40.775 12.724 ( -3.147 -1.817 0.730) 3.706 12.880 ( 4.125 2.382 -0.382) 4.779 14.186 ( -21.329 -12.314 0.881) 24.644 14.451 ( 0.206 0.119 -0.423) 0.486 14.521 ( 27.288 15.755 -0.700) 31.517 16.898 ( -2.723 -1.572 -1.814) 3.629 18.891 ( 0.312 0.180 -0.000) 0.361 18.964 ( 5.616 3.243 -2.197) 6.847 39.225 ( -2.444 -1.411 -0.035) 2.823 66.299 ( -39.626 -22.878 13.320) 47.655 ======================= Grid point 544 (84/162) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 25.287 14.600 4.476) 29.540 2.100 ( 32.428 18.722 17.012) 41.128 3.007 ( 17.562 10.139 19.903) 28.414 3.693 ( 8.926 5.154 -3.006) 10.737 4.472 ( 28.502 16.456 12.919) 35.356 6.014 ( -1.903 -1.099 -42.210) 42.267 6.068 ( -0.244 -0.141 0.587) 0.651 6.428 ( 11.409 6.587 -5.263) 14.187 6.776 ( 2.263 1.306 0.383) 2.641 7.355 ( 21.377 12.342 -0.302) 24.686 9.193 ( -33.389 -19.277 18.166) 42.620 12.624 ( -5.816 -3.358 0.506) 6.735 12.854 ( -6.882 -3.974 7.468) 10.905 13.563 ( -29.972 -17.304 -4.450) 34.894 14.454 ( 0.172 0.099 -0.284) 0.346 15.172 ( 26.247 15.154 4.851) 30.693 16.913 ( 4.112 2.374 -9.453) 10.579 18.902 ( 0.597 0.344 0.019) 0.689 19.095 ( 5.436 3.139 -4.073) 7.483 39.171 ( -1.868 -1.078 -0.619) 2.244 65.257 ( -48.447 -27.971 24.049) 60.892 ======================= Grid point 545 (85/162) ======================= q-point: ( 0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 24.145 13.940 4.297) 28.209 2.624 ( 17.564 10.141 28.876) 35.287 3.662 ( 34.990 20.201 -13.306) 42.537 3.944 ( 13.004 7.508 -2.953) 15.303 5.092 ( 25.498 14.721 11.803) 31.720 6.001 ( 1.432 0.827 -28.223) 28.272 6.069 ( 0.405 0.234 0.251) 0.531 6.734 ( 15.847 9.149 -1.267) 18.342 6.827 ( 2.096 1.210 0.767) 2.539 7.804 ( 17.665 10.199 0.961) 20.420 8.485 ( -28.858 -16.661 12.907) 35.735 12.460 ( -8.679 -5.011 0.083) 10.022 12.495 ( -25.109 -14.497 17.066) 33.643 13.035 ( -14.600 -8.429 -14.423) 22.186 14.463 ( 0.702 0.405 0.031) 0.811 15.638 ( 15.142 8.742 10.092) 20.188 17.043 ( 6.202 3.581 -13.125) 14.952 18.918 ( 0.792 0.457 0.033) 0.915 19.201 ( 3.922 2.264 -3.629) 5.804 39.148 ( -0.231 -0.133 -1.150) 1.181 64.211 ( -43.068 -24.865 20.029) 53.612 ======================= Grid point 546 (86/162) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 21.854 12.617 3.248) 25.443 3.012 ( 17.387 10.039 20.749) 28.872 4.267 ( 15.197 8.774 -2.328) 17.702 4.373 ( 24.996 14.431 -27.935) 40.168 5.622 ( 21.841 12.610 12.744) 28.257 6.085 ( 0.916 0.529 -0.324) 1.106 6.100 ( 7.479 4.318 -14.319) 16.722 6.867 ( 1.450 0.837 1.123) 2.016 7.130 ( 17.917 10.344 3.905) 21.053 7.907 ( -20.685 -11.942 7.152) 24.933 8.145 ( 12.094 6.982 3.392) 14.371 11.889 ( -25.585 -14.772 8.374) 30.707 12.234 ( -11.095 -6.406 -0.171) 12.812 12.789 ( -9.236 -5.332 -7.963) 13.310 14.488 ( 1.571 0.907 0.244) 1.831 15.889 ( 7.763 4.482 9.446) 13.022 17.152 ( 2.938 1.697 -10.996) 11.507 18.937 ( 0.867 0.501 0.032) 1.002 19.275 ( 2.721 1.571 -2.171) 3.819 39.157 ( 0.919 0.531 -0.914) 1.401 63.330 ( -34.736 -20.055 12.034) 41.876 ======================= Grid point 547 (87/162) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.039 ( 18.257 10.541 1.463) 21.133 3.406 ( 17.073 9.857 9.228) 21.767 4.613 ( 15.090 8.712 -1.081) 17.458 4.760 ( 10.508 6.067 -23.913) 26.815 6.023 ( 11.165 6.446 6.341) 14.367 6.106 ( 0.865 0.499 -1.051) 1.450 6.362 ( 15.248 8.803 -4.228) 18.108 6.892 ( 0.713 0.412 1.281) 1.523 7.356 ( -1.661 -0.959 2.623) 3.249 7.718 ( 8.059 4.653 7.909) 12.213 8.378 ( 9.010 5.202 4.645) 11.394 11.392 ( -17.878 -10.322 2.296) 20.771 11.970 ( -11.985 -6.920 -0.028) 13.839 12.584 ( -9.023 -5.210 -3.332) 10.939 14.532 ( 2.234 1.290 0.184) 2.586 16.016 ( 3.895 2.249 6.414) 7.834 17.171 ( -1.059 -0.612 -7.739) 7.835 18.956 ( 0.807 0.466 0.016) 0.933 19.327 ( 1.903 1.099 -0.805) 2.340 39.183 ( 1.286 0.743 -0.208) 1.500 62.644 ( -25.913 -14.961 5.680) 30.456 ======================= Grid point 548 (88/162) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.396 ( 13.102 7.565 -0.401) 15.135 3.763 ( 13.994 8.079 -1.991) 16.281 4.914 ( 4.042 2.334 -8.632) 9.813 4.932 ( 12.761 7.368 0.458) 14.743 6.118 ( 0.073 0.042 -1.823) 1.825 6.168 ( 3.538 2.042 3.472) 5.361 6.602 ( 4.320 2.494 -5.687) 7.564 6.902 ( 0.239 0.138 1.201) 1.232 7.413 ( 8.337 4.813 3.624) 10.286 7.920 ( 5.863 3.385 2.709) 7.292 8.594 ( 10.587 6.112 7.458) 14.320 11.092 ( -8.607 -4.969 -0.192) 9.940 11.711 ( -10.402 -6.006 0.423) 12.019 12.382 ( -8.693 -5.019 -0.318) 10.043 14.584 ( 2.221 1.282 -0.088) 2.566 16.079 ( 1.905 1.100 3.821) 4.409 17.119 ( -3.175 -1.833 -5.550) 6.651 18.972 ( 0.621 0.358 -0.010) 0.717 19.363 ( 1.249 0.721 0.067) 1.444 39.211 ( 1.077 0.622 0.485) 1.334 62.157 ( -17.122 -9.885 1.835) 19.855 ======================= Grid point 549 (89/162) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.621 ( 6.600 3.810 -1.635) 7.794 4.010 ( 7.164 4.136 -10.793) 13.598 4.973 ( 1.912 1.104 3.290) 3.962 5.174 ( 8.241 4.758 1.665) 9.661 6.107 ( -1.069 -0.617 -2.388) 2.688 6.229 ( 2.094 1.209 4.730) 5.312 6.672 ( 4.246 2.452 -4.196) 6.453 6.906 ( 0.146 0.085 0.972) 0.986 7.524 ( -2.151 -1.242 0.138) 2.488 8.016 ( 3.972 2.293 -2.364) 5.160 8.829 ( 9.120 5.266 8.919) 13.801 10.998 ( -0.103 -0.060 -1.213) 1.219 11.520 ( -6.097 -3.520 0.878) 7.095 12.201 ( -6.987 -4.034 2.061) 8.327 14.627 ( 1.413 0.816 -0.381) 1.676 16.111 ( 1.148 0.663 2.412) 2.752 17.045 ( -3.096 -1.788 -4.501) 5.748 18.983 ( 0.335 0.194 -0.032) 0.389 19.383 ( 0.575 0.332 0.511) 0.837 39.230 ( 0.596 0.344 0.913) 1.143 61.868 ( -8.527 -4.923 -0.038) 9.847 ======================= Grid point 550 (90/162) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.689 ( -0.585 -0.338 -1.802) 1.924 4.058 ( -3.059 -1.766 -12.478) 12.969 5.033 ( 3.595 2.075 5.126) 6.596 5.287 ( 1.403 0.810 1.673) 2.329 6.076 ( -1.380 -0.797 -2.153) 2.678 6.252 ( -0.273 -0.158 1.986) 2.011 6.840 ( 10.592 6.115 4.940) 13.190 6.910 ( 0.229 0.132 0.739) 0.785 7.343 ( -11.738 -6.777 -6.448) 15.010 8.057 ( -1.648 -0.952 -1.725) 2.569 8.963 ( 2.035 1.175 7.842) 8.186 11.061 ( 4.911 2.835 -3.564) 6.698 11.450 ( 0.059 0.034 1.042) 1.044 12.087 ( -2.640 -1.524 4.311) 5.280 14.644 ( 0.061 0.035 -0.530) 0.535 16.139 ( 1.506 0.870 1.635) 2.387 16.986 ( -2.035 -1.175 -3.659) 4.349 18.987 ( -0.001 -0.001 -0.040) 0.040 19.388 ( -0.178 -0.103 0.711) 0.740 39.237 ( 0.036 0.021 1.036) 1.037 61.771 ( -0.086 -0.049 -0.544) 0.553 ======================= Grid point 552 (91/162) ======================= q-point: (-0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.596 ( -7.607 -4.392 -0.873) 8.827 3.892 ( -10.929 -6.310 -7.247) 14.553 5.108 ( 1.878 1.084 -0.922) 2.356 5.228 ( -6.575 -3.796 0.144) 7.594 6.055 ( -0.408 -0.236 -0.906) 1.021 6.218 ( -2.536 -1.464 -0.698) 3.010 6.914 ( 0.096 0.056 0.671) 0.680 7.062 ( -12.111 -6.992 -9.169) 16.722 7.124 ( 13.685 7.901 11.823) 19.735 7.931 ( -8.933 -5.157 -1.131) 10.377 8.902 ( -7.535 -4.350 6.810) 11.048 11.189 ( 6.101 3.522 -6.806) 9.796 11.523 ( 6.250 3.608 0.790) 7.260 12.103 ( 4.307 2.487 5.458) 7.384 14.629 ( -1.365 -0.788 -0.445) 1.638 16.185 ( 2.602 1.502 0.657) 3.075 16.947 ( -1.713 -0.989 -2.058) 2.854 18.983 ( -0.334 -0.193 -0.031) 0.386 19.375 ( -0.964 -0.557 0.765) 1.351 39.232 ( -0.540 -0.312 0.869) 1.069 61.864 ( 8.390 4.844 0.069) 9.688 ======================= Grid point 553 (92/162) ======================= q-point: (-0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.352 ( -13.786 -7.959 0.880) 15.943 3.592 ( -15.087 -8.710 0.300) 17.423 5.005 ( -12.662 -7.310 -1.672) 14.716 5.064 ( -6.597 -3.809 -9.418) 12.113 6.056 ( 0.342 0.197 0.101) 0.407 6.134 ( -5.457 -3.151 -0.925) 6.369 6.821 ( -9.248 -5.340 -7.551) 13.079 6.911 ( -0.475 -0.274 0.874) 1.032 7.417 ( 11.254 6.497 9.138) 15.886 7.708 ( -8.861 -5.116 1.644) 10.363 8.636 ( -15.311 -8.840 6.806) 18.945 11.343 ( 8.081 4.666 -7.185) 11.777 11.719 ( 10.694 6.174 0.195) 12.350 12.272 ( 10.123 5.845 3.200) 12.119 14.585 ( -2.389 -1.379 -0.119) 2.761 16.256 ( 3.616 2.088 -0.631) 4.223 16.894 ( -3.406 -1.966 0.298) 3.944 18.972 ( -0.609 -0.352 -0.013) 0.704 19.345 ( -1.687 -0.974 0.624) 2.045 39.213 ( -1.059 -0.612 0.414) 1.291 62.152 ( 17.068 9.854 2.009) 19.811 ======================= Grid point 554 (93/162) ======================= q-point: (-0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( -18.830 -10.872 3.064) 21.958 3.230 ( -16.505 -9.529 9.954) 21.501 4.679 ( -15.649 -9.035 -2.943) 18.308 4.796 ( -17.057 -9.848 -16.985) 26.008 5.938 ( -12.242 -7.068 0.782) 14.157 6.066 ( 0.553 0.319 0.213) 0.673 6.605 ( -10.764 -6.215 -7.340) 14.435 6.890 ( -1.362 -0.786 1.281) 2.028 7.499 ( -5.500 -3.176 -3.340) 7.176 7.701 ( 9.419 5.438 9.800) 14.639 8.270 ( -15.052 -8.690 8.120) 19.184 11.583 ( 13.568 7.833 -2.952) 15.942 11.986 ( 12.505 7.220 -0.525) 14.449 12.536 ( 12.833 7.409 -2.190) 14.979 14.526 ( -2.695 -1.556 0.364) 3.133 16.343 ( 3.985 2.301 -1.564) 4.860 16.772 ( -7.808 -4.508 2.336) 9.314 18.956 ( -0.789 -0.456 0.002) 0.911 19.300 ( -2.249 -1.298 0.102) 2.598 39.186 ( -1.307 -0.754 -0.278) 1.534 62.638 ( 25.955 14.985 5.857) 30.537 ======================= Grid point 555 (94/162) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( -22.737 -13.127 5.265) 26.777 2.866 ( -15.254 -8.807 21.909) 28.112 4.293 ( -27.396 -15.817 -18.592) 36.693 4.320 ( -15.673 -9.049 -3.713) 18.475 5.585 ( -18.769 -10.836 3.610) 21.971 6.079 ( 0.596 0.344 -0.161) 0.707 6.346 ( -11.115 -6.417 -15.188) 19.885 6.850 ( -2.188 -1.263 1.661) 3.023 7.236 ( -16.965 -9.795 -0.885) 19.609 7.969 ( -1.428 -0.824 7.257) 7.442 8.059 ( 10.796 6.233 5.629) 13.678 11.963 ( 19.702 11.375 5.177) 23.331 12.265 ( 11.720 6.767 -1.073) 13.576 12.844 ( 14.455 8.346 -9.132) 19.026 14.469 ( -2.197 -1.268 0.810) 2.663 16.433 ( 3.881 2.241 0.366) 4.496 16.518 ( -15.177 -8.763 0.771) 17.542 18.937 ( -0.850 -0.491 0.006) 0.982 19.244 ( -2.698 -1.558 -0.981) 3.266 39.159 ( -0.957 -0.552 -0.965) 1.467 63.325 ( 34.835 20.112 12.160) 42.022 ======================= Grid point 556 (95/162) ======================= q-point: (-0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( -25.454 -14.696 7.101) 30.237 2.547 ( -13.516 -7.804 32.556) 36.104 3.586 ( -33.482 -19.331 -12.237) 40.551 3.989 ( -13.236 -7.642 -4.050) 15.812 5.090 ( -25.050 -14.462 8.525) 30.155 6.092 ( 0.520 0.300 -0.495) 0.778 6.143 ( -6.344 -3.663 -28.564) 29.489 6.795 ( -2.517 -1.453 1.761) 3.398 6.826 ( -17.742 -10.244 -5.479) 21.207 7.728 ( -14.337 -8.277 4.887) 17.261 8.562 ( 26.559 15.334 9.985) 32.253 12.425 ( 19.450 11.229 12.075) 25.499 12.502 ( 9.016 5.205 -1.174) 10.477 13.211 ( 18.864 10.891 -13.555) 25.656 14.431 ( -1.106 -0.638 0.974) 1.606 16.061 ( -25.445 -14.691 1.646) 29.427 16.529 ( 4.718 2.724 -1.780) 5.731 18.919 ( -0.786 -0.454 -0.001) 0.908 19.176 ( -3.411 -1.969 -2.467) 4.647 39.149 ( 0.199 0.115 -1.176) 1.199 64.209 ( 43.159 24.918 20.084) 53.730 ======================= Grid point 557 (96/162) ======================= q-point: (-0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -26.359 -15.218 8.389) 31.572 2.134 ( -27.978 -16.153 20.926) 38.492 2.951 ( -16.784 -9.690 15.944) 25.096 3.732 ( -9.323 -5.382 -3.947) 11.466 4.473 ( -28.635 -16.532 12.874) 35.483 6.062 ( -1.132 -0.654 -42.014) 42.035 6.101 ( 0.244 0.141 -0.479) 0.556 6.466 ( -13.922 -8.038 -7.583) 17.774 6.742 ( -2.066 -1.193 1.462) 2.799 7.338 ( -19.475 -11.244 1.027) 22.511 9.224 ( 31.735 18.322 16.804) 40.313 12.666 ( 5.479 3.163 -0.755) 6.372 12.764 ( 9.588 5.536 7.372) 13.301 13.711 ( 24.275 14.015 -7.017) 28.896 14.420 ( 0.028 0.016 0.730) 0.730 15.368 ( -35.128 -20.281 -2.526) 40.641 16.662 ( 7.309 4.220 0.015) 8.440 18.903 ( -0.608 -0.351 -0.013) 0.702 19.084 ( -4.815 -2.780 -3.429) 6.533 39.172 ( 1.852 1.069 -0.628) 2.228 65.256 ( 48.487 27.994 24.055) 60.937 ======================= Grid point 558 (97/162) ======================= q-point: (-0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -21.888 -12.637 9.494) 26.998 1.289 ( -42.075 -24.292 4.807) 48.822 2.862 ( 5.188 2.995 47.079) 47.458 3.570 ( -4.981 -2.876 -3.515) 6.740 3.852 ( -24.657 -14.236 11.105) 30.560 6.068 ( 1.087 0.628 -50.857) 50.872 6.102 ( -0.198 -0.115 -0.117) 0.257 6.201 ( -9.145 -5.280 -4.112) 11.332 6.707 ( -0.900 -0.520 0.891) 1.369 6.910 ( -16.226 -9.368 0.213) 18.737 9.960 ( 31.066 17.936 17.756) 40.026 12.751 ( 2.137 1.234 -0.057) 2.469 12.847 ( -2.233 -1.289 0.449) 2.617 14.206 ( 16.401 9.469 0.229) 18.940 14.428 ( 0.612 0.353 0.226) 0.741 14.577 ( -29.845 -17.231 -3.351) 34.625 16.850 ( 8.343 4.817 0.652) 9.656 18.892 ( -0.338 -0.195 -0.020) 0.391 18.963 ( -5.435 -3.138 -2.110) 6.621 39.225 ( 2.441 1.409 -0.036) 2.818 66.299 ( 39.630 22.880 13.318) 47.659 ======================= Grid point 560 (98/162) ======================= q-point: ( 0.06 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 21.156 24.567 6.675) 33.100 1.907 ( 18.034 36.620 12.355) 42.649 2.893 ( 6.886 7.589 28.604) 30.384 3.671 ( 3.662 9.549 -3.551) 10.826 4.294 ( 16.141 27.908 13.333) 34.888 6.042 ( -1.798 -0.300 -45.028) 45.065 6.089 ( -1.256 0.772 0.158) 1.483 6.368 ( 5.517 11.517 -6.394) 14.281 6.752 ( 2.732 1.890 0.722) 3.399 7.219 ( 11.971 20.189 0.125) 23.472 9.408 ( -20.116 -32.909 18.400) 42.734 12.674 ( -4.321 -4.147 0.231) 5.994 12.853 ( -0.030 -6.327 4.332) 7.668 13.806 ( -19.952 -24.494 -2.915) 31.726 14.416 ( 0.851 -1.357 -0.097) 1.605 15.092 ( 13.529 36.072 0.260) 38.526 16.802 ( 5.538 -6.767 -3.890) 9.570 18.899 ( 0.298 0.607 -0.000) 0.677 19.057 ( 3.427 5.275 -3.593) 7.244 39.184 ( -1.293 -2.227 -0.415) 2.609 65.550 ( -27.890 -48.327 22.955) 60.335 ======================= Grid point 561 (99/162) ======================= q-point: ( 0.12 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 19.757 25.144 5.368) 32.425 2.452 ( 15.691 15.305 28.499) 35.953 3.343 ( 26.105 24.259 -4.275) 35.892 3.881 ( 7.605 13.313 -3.494) 15.726 4.870 ( 20.863 22.816 12.177) 33.228 6.018 ( -1.384 2.040 -33.509) 33.599 6.084 ( -0.598 1.542 -0.004) 1.653 6.610 ( 9.824 11.445 -3.779) 15.549 6.824 ( 2.297 4.160 0.645) 4.795 7.635 ( 15.260 14.751 0.959) 21.245 8.737 ( -23.935 -25.568 14.458) 37.890 12.520 ( -7.429 -8.993 1.822) 11.806 12.672 ( -10.939 -13.731 13.153) 21.936 13.217 ( -20.142 -16.268 -12.604) 28.796 14.426 ( 2.032 -1.634 -0.097) 2.610 15.597 ( 9.110 24.920 8.085) 27.738 16.901 ( 10.447 -3.005 -11.148) 15.570 18.914 ( 0.520 0.854 0.024) 1.000 19.161 ( 3.650 3.209 -3.735) 6.130 39.152 ( -0.614 -0.721 -1.050) 1.414 64.566 ( -34.452 -39.802 22.448) 57.228 ======================= Grid point 562 (100/162) ======================= q-point: ( 0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 16.655 25.240 4.508) 30.573 2.832 ( 15.649 11.525 24.991) 31.659 4.061 ( 27.264 18.957 -20.822) 39.195 4.186 ( 11.839 16.997 -4.806) 21.264 5.408 ( 19.481 16.877 11.355) 28.166 6.050 ( 1.587 3.234 -15.013) 15.439 6.110 ( 0.915 4.809 -4.618) 6.730 6.845 ( 4.467 2.931 0.858) 5.411 6.991 ( 11.338 14.542 1.773) 18.525 7.993 ( 13.016 8.239 2.652) 15.631 8.126 ( -21.299 -19.086 8.992) 29.980 12.108 ( -20.705 -21.847 10.160) 31.768 12.368 ( -11.278 -6.141 1.095) 12.888 12.873 ( -9.183 -8.706 -10.713) 16.580 14.454 ( 2.560 -0.411 0.141) 2.596 15.891 ( 3.185 15.389 10.326) 18.804 17.045 ( 8.782 -3.040 -11.868) 15.074 18.933 ( 0.592 1.090 0.036) 1.241 19.241 ( 3.015 1.761 -2.632) 4.373 39.150 ( 0.469 0.347 -1.113) 1.257 63.655 ( -31.723 -30.490 15.184) 46.546 ======================= Grid point 563 (101/162) ======================= q-point: ( 0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.949 ( 13.186 24.112 3.068) 27.652 3.222 ( 16.567 11.567 14.487) 24.862 4.490 ( 12.427 12.430 -5.968) 18.562 4.643 ( 15.227 14.506 -23.626) 31.630 5.865 ( 16.706 11.234 10.557) 22.732 6.095 ( 1.222 1.213 -2.103) 2.718 6.256 ( 7.896 10.613 -7.365) 15.141 6.902 ( 0.374 2.726 1.219) 3.009 7.340 ( 8.367 9.410 4.423) 13.346 7.698 ( -7.360 -7.473 6.112) 12.139 8.247 ( 10.492 2.924 4.330) 11.721 11.571 ( -18.405 -16.655 3.796) 25.111 12.108 ( -11.989 -6.849 -0.179) 13.809 12.655 ( -7.412 -8.384 -4.909) 12.220 14.505 ( 2.782 1.420 0.264) 3.135 16.036 ( 0.167 9.483 7.811) 12.286 17.118 ( 4.264 -4.846 -8.850) 10.954 18.954 ( 0.505 1.275 0.031) 1.371 19.299 ( 2.376 0.872 -1.264) 2.829 39.169 ( 1.115 0.690 -0.566) 1.429 62.907 ( -25.871 -22.274 8.086) 35.083 ======================= Grid point 564 (102/162) ======================= q-point: ( 0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.362 ( 8.599 21.849 1.306) 23.516 3.603 ( 15.121 10.333 3.631) 18.671 4.777 ( 9.812 5.973 -6.127) 13.019 4.953 ( 6.148 15.698 -10.857) 20.053 6.119 ( 2.916 2.034 0.825) 3.650 6.122 ( 3.148 2.870 1.601) 4.551 6.536 ( 9.075 7.555 -4.248) 12.549 6.918 ( -0.953 2.031 1.462) 2.678 7.359 ( 1.478 2.381 2.687) 3.882 7.828 ( 9.632 5.362 6.201) 12.648 8.437 ( 11.207 0.715 5.732) 12.608 11.187 ( -11.102 -10.031 0.181) 14.963 11.838 ( -11.585 -6.692 -0.017) 13.379 12.449 ( -7.123 -8.633 -1.304) 11.268 14.572 ( 2.271 3.247 0.135) 3.965 16.099 ( -0.971 5.579 4.698) 7.358 17.104 ( 0.698 -5.962 -6.100) 8.558 18.974 ( 0.270 1.375 0.012) 1.401 19.340 ( 1.843 0.267 -0.239) 1.878 39.196 ( 1.225 0.494 0.142) 1.329 62.344 ( -18.850 -15.063 3.314) 24.356 ======================= Grid point 565 (103/162) ======================= q-point: ( 0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.657 ( 2.664 18.448 -0.079) 18.639 3.915 ( 10.592 7.669 -6.018) 14.395 4.929 ( 4.474 1.576 -0.364) 4.757 5.193 ( 2.941 16.641 -1.308) 16.949 6.123 ( -0.981 0.509 -1.723) 2.047 6.204 ( 2.309 1.688 4.367) 5.220 6.644 ( 1.594 2.118 -6.144) 6.691 6.929 ( -0.445 2.835 1.102) 3.074 7.505 ( 5.274 3.450 2.818) 6.903 7.957 ( 4.039 0.450 -0.747) 4.132 8.659 ( 13.489 0.250 8.020) 15.695 11.003 ( -2.814 -3.819 -0.778) 4.807 11.604 ( -8.577 -4.974 0.425) 9.924 12.251 ( -6.075 -8.400 1.188) 10.434 14.638 ( 0.805 4.502 -0.153) 4.576 16.123 ( -0.903 2.928 2.729) 4.104 17.042 ( -0.722 -5.670 -4.646) 7.366 18.989 ( -0.075 1.368 -0.011) 1.370 19.367 ( 1.307 -0.238 0.341) 1.372 39.218 ( 0.988 0.062 0.672) 1.197 61.972 ( -11.361 -8.753 0.718) 14.360 ======================= Grid point 566 (104/162) ======================= q-point: ( 0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.806 ( -4.078 14.310 -0.574) 14.891 4.081 ( 1.507 3.750 -11.756) 12.431 4.995 ( 2.621 1.409 5.247) 6.032 5.356 ( -1.413 13.000 0.808) 13.102 6.098 ( -1.904 -0.315 -1.829) 2.659 6.246 ( 1.037 0.487 3.847) 4.014 6.726 ( 6.013 2.968 -0.279) 6.711 6.961 ( -0.404 5.758 0.692) 5.813 7.458 ( -8.579 -5.137 -2.983) 10.435 8.029 ( 3.426 -1.221 -2.320) 4.314 8.852 ( 9.634 -3.165 7.695) 12.730 11.000 ( 3.679 0.371 -1.864) 4.141 11.468 ( -3.148 -1.855 0.727) 3.725 12.094 ( -2.995 -6.818 3.346) 8.164 14.680 ( -1.300 4.692 -0.412) 4.886 16.136 ( 0.101 1.752 1.840) 2.542 16.980 ( -0.480 -4.625 -3.941) 6.095 18.997 ( -0.470 1.250 -0.026) 1.336 19.380 ( 0.669 -0.696 0.617) 1.146 39.230 ( 0.587 -0.358 0.920) 1.148 61.786 ( -3.608 -3.292 -0.337) 4.896 ======================= Grid point 567 (105/162) ======================= q-point: (-0.50 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.799 ( -11.018 10.595 0.008) 15.286 4.027 ( -9.430 -0.478 -10.150) 13.863 5.059 ( 3.476 0.088 2.716) 4.412 5.382 ( -8.302 8.521 0.144) 11.898 6.067 ( -1.083 -0.087 -0.829) 1.366 6.239 ( -1.463 -1.111 0.609) 1.935 6.864 ( 5.675 0.628 3.143) 6.517 7.068 ( 4.632 11.117 6.760) 13.811 7.200 ( -12.489 -7.265 -8.643) 16.836 7.993 ( -4.181 -5.324 -1.532) 6.941 8.894 ( 1.329 -8.122 6.456) 10.459 11.101 ( 6.400 1.083 -4.817) 8.083 11.469 ( 3.297 1.838 0.682) 3.836 12.040 ( 2.958 -2.981 5.204) 6.687 14.682 ( -3.282 3.641 -0.474) 4.925 16.169 ( 1.573 2.331 1.080) 3.013 16.936 ( 0.062 -3.981 -2.850) 4.897 18.997 ( -0.848 1.037 -0.027) 1.340 19.376 ( -0.083 -1.080 0.729) 1.306 39.231 ( 0.083 -0.658 0.898) 1.116 61.785 ( 4.497 1.409 -0.285) 4.722 ======================= Grid point 568 (106/162) ======================= q-point: (-0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.644 ( -18.389 8.551 1.401) 20.329 3.781 ( -15.635 -4.542 -4.171) 16.807 5.068 ( -1.350 -4.655 -3.643) 6.063 5.242 ( -14.870 3.969 -2.508) 15.594 6.065 ( -0.161 1.562 0.442) 1.631 6.181 ( -3.389 -2.249 -0.804) 4.146 6.915 ( -1.952 -1.242 -4.333) 4.912 6.930 ( -7.667 -4.432 -2.747) 9.272 7.317 ( 9.342 10.511 10.954) 17.826 7.809 ( -8.996 -6.493 -0.783) 11.122 8.733 ( -8.082 -12.494 6.128) 16.093 11.226 ( 7.960 0.079 -7.105) 10.670 11.608 ( 8.800 4.937 0.309) 10.095 12.143 ( 9.494 1.658 4.800) 10.767 14.643 ( -4.402 1.745 -0.285) 4.744 16.237 ( 2.649 4.193 -0.097) 4.960 16.894 ( -0.534 -4.488 -0.839) 4.597 18.989 ( -1.144 0.762 -0.015) 1.375 19.356 ( -0.891 -1.330 0.696) 1.746 39.220 ( -0.504 -0.823 0.617) 1.146 61.968 ( 13.146 5.457 0.851) 14.259 ======================= Grid point 569 (107/162) ======================= q-point: (-0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.337 ( -25.735 5.230 2.074) 26.343 3.446 ( -17.189 -5.523 5.016) 18.738 4.894 ( -12.623 -6.116 -6.547) 15.479 4.974 ( -17.003 -3.448 -9.453) 19.757 6.057 ( -7.405 -3.735 -0.627) 8.317 6.082 ( -1.422 1.756 1.136) 2.529 6.712 ( -8.852 -5.880 -6.510) 12.463 6.921 ( -1.732 1.321 1.397) 2.588 7.512 ( 3.304 1.402 -2.538) 4.396 7.660 ( -1.457 1.843 10.869) 11.120 8.409 ( -13.342 -13.507 6.955) 20.219 11.398 ( 12.673 0.955 -5.577) 13.879 11.846 ( 12.021 6.580 -0.259) 13.706 12.370 ( 13.208 4.008 1.009) 13.839 14.574 ( -4.373 -0.229 0.085) 4.380 16.336 ( 2.649 6.437 -1.198) 7.063 16.813 ( -3.329 -6.257 1.375) 7.220 18.974 ( -1.316 0.470 0.001) 1.398 19.321 ( -1.653 -1.377 0.395) 2.187 39.198 ( -1.031 -0.842 0.076) 1.333 62.339 ( 22.435 8.860 3.478) 24.370 ======================= Grid point 570 (108/162) ======================= q-point: (-0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.899 ( -28.862 1.010 4.290) 29.196 3.094 ( -18.828 -3.708 15.131) 24.437 4.562 ( -18.700 -8.261 -11.780) 23.595 4.580 ( -22.555 -6.338 -10.823) 25.808 5.800 ( -16.050 -6.468 2.491) 17.483 6.089 ( -0.589 1.682 -0.044) 1.783 6.474 ( -11.507 -6.920 -9.788) 16.617 6.889 ( -2.988 0.451 1.728) 3.481 7.429 ( -12.518 -3.579 -0.058) 13.019 7.804 ( 14.143 3.949 4.120) 15.251 8.103 ( -9.015 -7.282 9.223) 14.811 11.695 ( 19.873 3.583 0.208) 20.194 12.124 ( 12.622 6.551 -0.696) 14.238 12.650 ( 14.923 3.927 -4.927) 16.199 14.498 ( -3.335 -1.584 0.477) 3.723 16.445 ( 1.542 7.960 0.545) 8.127 16.640 ( -8.972 -8.466 0.445) 12.344 18.955 ( -1.343 0.205 0.011) 1.359 19.274 ( -2.320 -1.193 -0.382) 2.636 39.171 ( -1.172 -0.665 -0.620) 1.483 62.902 ( 32.261 11.383 8.221) 35.184 ======================= Grid point 571 (109/162) ======================= q-point: (-0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( -31.598 -0.165 6.204) 32.202 2.752 ( -17.195 -3.063 26.500) 31.738 3.995 ( -31.800 -12.717 -17.699) 38.551 4.214 ( -18.700 -2.453 -4.055) 19.292 5.397 ( -23.201 -7.649 6.233) 25.212 6.094 ( -0.222 0.753 -1.078) 1.333 6.227 ( -9.154 -5.561 -19.279) 22.054 6.828 ( -4.075 -1.363 1.523) 4.559 7.075 ( -19.530 -5.993 -2.104) 20.537 7.896 ( -11.335 -3.130 7.128) 13.751 8.208 ( 25.993 5.463 6.077) 27.247 12.127 ( 24.619 5.329 8.195) 26.489 12.386 ( 11.174 5.305 -0.266) 12.372 12.953 ( 17.650 2.359 -11.427) 21.158 14.437 ( -1.679 -1.897 0.660) 2.618 16.304 ( -17.494 -12.282 8.959) 23.177 16.562 ( -0.094 10.564 -8.363) 13.474 18.934 ( -1.226 0.010 0.011) 1.227 19.219 ( -3.079 -0.861 -1.711) 3.626 39.150 ( -0.556 -0.275 -1.144) 1.302 63.652 ( 42.326 12.343 15.257) 46.655 ======================= Grid point 572 (110/162) ======================= q-point: (-0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -33.422 0.548 7.074) 34.167 2.435 ( -18.738 -3.498 31.293) 36.642 3.307 ( -33.906 -7.216 -5.581) 35.112 3.904 ( -15.025 -2.017 -4.096) 15.704 4.870 ( -30.049 -6.646 11.228) 32.759 6.074 ( -2.522 -3.105 -32.014) 32.263 6.100 ( -0.718 -0.199 -2.007) 2.141 6.642 ( -14.283 -6.019 -5.018) 16.291 6.814 ( -6.580 1.076 0.462) 6.683 7.607 ( -19.074 -3.040 2.559) 19.484 8.768 ( 33.355 4.879 13.184) 36.196 12.530 ( 14.104 1.211 3.781) 14.652 12.629 ( 13.158 5.955 7.906) 16.465 13.325 ( 25.933 -0.143 -12.085) 28.611 14.407 ( -0.053 -0.986 0.439) 1.081 15.780 ( -29.438 -12.898 3.874) 32.372 16.672 ( 0.676 11.127 -5.415) 12.393 18.914 ( -0.991 -0.081 0.004) 0.994 19.150 ( -4.411 -0.505 -3.179) 5.461 39.152 ( 0.920 0.142 -1.060) 1.411 64.566 ( 51.730 10.006 22.466) 57.278 ======================= Grid point 577 (111/162) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 18.779 28.018 6.255) 34.305 2.736 ( 10.740 15.325 26.858) 32.734 3.878 ( 18.700 27.933 -18.400) 38.321 4.188 ( 9.191 17.653 -4.021) 20.304 5.318 ( 12.987 22.020 9.306) 27.205 6.084 ( -0.896 2.755 -10.855) 11.235 6.146 ( 1.142 6.757 -11.254) 13.176 6.807 ( 4.062 6.637 0.477) 7.796 7.001 ( 6.453 15.547 -0.319) 16.836 7.888 ( 9.084 10.351 4.573) 14.511 8.241 ( -16.575 -24.150 8.129) 30.398 12.175 ( -13.923 -23.467 9.028) 28.741 12.445 ( -6.138 -10.169 1.841) 12.020 12.940 ( -10.776 -12.815 -11.920) 20.553 14.418 ( 1.277 1.094 0.198) 1.693 16.062 ( -0.979 21.395 10.147) 23.700 16.813 ( 12.468 -5.753 -10.726) 17.424 18.934 ( 0.669 1.215 0.029) 1.387 19.216 ( 2.173 2.463 -2.390) 4.062 39.148 ( 0.150 0.309 -1.180) 1.229 63.778 ( -22.628 -39.325 16.392) 48.241 ======================= Grid point 578 (112/162) ======================= q-point: ( 0.19 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.986 ( 15.027 25.707 6.683) 30.518 3.106 ( 12.938 18.925 16.234) 28.091 4.387 ( 14.526 14.440 -19.790) 28.481 4.571 ( 13.649 21.368 -9.041) 26.918 5.727 ( 13.651 14.971 9.194) 22.248 6.103 ( 0.119 2.522 -3.711) 4.489 6.272 ( 3.504 10.988 -8.324) 14.223 6.910 ( 2.504 3.568 1.443) 4.592 7.315 ( 9.315 17.881 4.085) 20.571 7.771 ( -13.633 -16.156 4.057) 21.525 8.105 ( 8.701 2.905 5.661) 10.779 11.684 ( -16.308 -20.439 3.804) 26.423 12.218 ( -9.316 -9.166 -0.202) 13.071 12.682 ( -7.173 -10.839 -6.008) 14.319 14.472 ( 2.902 2.555 0.277) 3.877 16.189 ( -3.884 14.188 8.993) 17.241 16.938 ( 9.315 -7.603 -9.287) 15.193 18.959 ( 0.649 1.595 0.045) 1.723 19.270 ( 2.062 1.213 -1.329) 2.736 39.161 ( 0.690 0.763 -0.792) 1.299 63.062 ( -21.664 -29.173 9.637) 37.593 ======================= Grid point 579 (113/162) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.432 ( 13.576 16.719 5.278) 22.174 3.526 ( 8.695 26.997 6.964) 29.205 4.684 ( 9.343 7.340 -12.191) 17.023 4.998 ( 10.549 21.377 -11.346) 26.401 6.040 ( 9.280 6.576 5.693) 12.719 6.134 ( 0.283 2.819 -1.276) 3.107 6.477 ( 7.321 10.668 -4.639) 13.744 6.962 ( -0.439 2.868 1.529) 3.279 7.412 ( -6.487 -0.544 2.060) 6.828 7.717 ( 10.690 8.324 6.609) 15.074 8.250 ( 9.022 -2.698 5.484) 10.898 11.270 ( -12.202 -13.469 -0.226) 18.176 11.958 ( -10.766 -8.575 -0.644) 13.779 12.462 ( -6.249 -11.269 -1.681) 12.995 14.563 ( 3.390 4.700 0.337) 5.805 16.225 ( -5.015 9.235 5.395) 11.812 16.977 ( 5.294 -9.098 -6.209) 12.221 18.986 ( 0.380 1.959 0.045) 1.995 19.310 ( 1.840 0.248 -0.410) 1.901 39.182 ( 0.943 0.549 -0.181) 1.105 62.485 ( -17.674 -20.226 4.608) 27.252 ======================= Grid point 580 (114/162) ======================= q-point: ( 0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.783 ( 10.488 12.760 -1.498) 16.584 3.889 ( 2.873 26.252 4.003) 26.710 4.868 ( 6.112 4.010 -4.109) 8.386 5.337 ( 4.165 22.077 -6.053) 23.268 6.149 ( -0.266 2.011 -0.549) 2.102 6.184 ( 2.443 2.779 3.471) 5.073 6.645 ( 2.516 4.109 -6.390) 8.003 6.966 ( -0.842 2.752 1.983) 3.495 7.443 ( 5.757 5.145 2.688) 8.176 7.902 ( 3.387 1.974 2.892) 4.871 8.402 ( 13.664 -4.391 5.942) 15.534 11.022 ( -5.427 -6.357 -1.165) 8.440 11.703 ( -9.619 -7.056 -0.432) 11.937 12.249 ( -5.518 -11.706 0.990) 12.979 14.670 ( 2.313 6.774 0.203) 7.161 16.211 ( -4.782 5.360 2.711) 7.678 16.954 ( 2.761 -8.906 -4.290) 10.264 19.009 ( -0.087 2.216 0.031) 2.218 19.338 ( 1.592 -0.547 0.181) 1.693 39.201 ( 0.934 -0.001 0.333) 0.991 62.071 ( -12.243 -12.608 1.631) 17.650 ======================= Grid point 581 (115/162) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.010 ( 1.799 10.732 -4.871) 11.922 4.139 ( -0.325 20.542 0.098) 20.544 4.976 ( 2.418 3.538 2.940) 5.197 5.564 ( -2.254 20.626 -2.493) 20.898 6.139 ( -2.602 1.113 -0.572) 2.888 6.233 ( 1.280 1.183 4.636) 4.952 6.700 ( 1.476 3.983 -4.202) 5.975 7.007 ( 1.336 4.665 0.390) 4.868 7.526 ( -2.742 -1.337 1.340) 3.332 7.940 ( 3.907 -2.139 -2.513) 5.114 8.594 ( 14.102 -7.099 5.997) 16.889 10.955 ( 1.116 -0.765 -0.807) 1.575 11.514 ( -5.594 -4.258 -0.102) 7.031 12.057 ( -3.277 -11.220 2.830) 12.026 14.761 ( -0.371 7.820 -0.075) 7.830 16.181 ( -3.023 2.949 1.593) 4.514 16.909 ( 1.801 -7.632 -3.631) 8.642 19.025 ( -0.660 2.286 0.016) 2.379 19.353 ( 1.256 -1.180 0.489) 1.791 39.213 ( 0.787 -0.541 0.618) 1.137 61.823 ( -6.042 -6.376 0.216) 8.786 ======================= Grid point 582 (116/162) ======================= q-point: ( 0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.051 ( -6.186 6.046 -3.881) 9.481 4.263 ( -8.363 18.159 -3.520) 20.299 5.023 ( 0.426 1.450 4.787) 5.020 5.660 ( -8.711 17.432 -1.552) 19.549 6.094 ( -2.544 -0.072 0.123) 2.548 6.248 ( -0.353 -0.263 2.905) 2.938 6.796 ( 4.438 4.437 1.622) 6.481 7.105 ( 3.027 7.391 1.559) 8.138 7.343 ( -11.543 -5.452 -4.369) 13.493 7.965 ( 1.261 -5.155 -2.211) 5.749 8.705 ( 9.105 -11.598 4.706) 15.478 11.014 ( 4.521 1.030 -2.077) 5.081 11.444 ( 0.413 -0.639 -0.014) 0.761 11.943 ( 1.932 -8.324 4.545) 9.679 14.800 ( -3.829 6.990 -0.290) 7.975 16.181 ( -0.135 2.959 1.088) 3.156 16.869 ( 1.651 -6.616 -3.080) 7.482 19.031 ( -1.217 2.119 0.008) 2.444 19.357 ( 0.757 -1.587 0.627) 1.866 39.217 ( 0.535 -0.869 0.691) 1.233 61.740 ( 0.800 -1.521 -0.159) 1.725 ======================= Grid point 584 (117/162) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.933 ( -11.269 0.739 -2.441) 11.554 4.188 ( -21.345 18.243 -1.256) 28.107 5.022 ( 0.546 -4.079 0.700) 4.175 5.590 ( -16.482 11.498 -3.353) 20.374 6.083 ( 0.302 2.129 2.110) 3.013 6.214 ( -2.609 -1.315 0.553) 2.974 6.903 ( 2.986 3.101 1.084) 4.440 7.034 ( -10.519 -7.836 -5.210) 14.113 7.314 ( 4.557 11.749 6.231) 14.058 7.867 ( -5.108 -6.761 -1.816) 8.666 8.658 ( 0.763 -15.374 4.274) 15.975 11.099 ( 5.495 -1.217 -4.941) 7.489 11.516 ( 6.566 2.707 -0.178) 7.105 11.981 ( 8.980 -2.802 5.402) 10.848 14.767 ( -6.437 4.412 -0.254) 7.808 16.241 ( 2.445 5.253 0.150) 5.796 16.831 ( 1.296 -6.706 -1.636) 7.023 19.025 ( -1.645 1.730 0.009) 2.387 19.348 ( 0.082 -1.695 0.654) 1.819 39.214 ( 0.124 -0.952 0.587) 1.125 61.820 ( 8.422 2.045 0.288) 8.672 ======================= Grid point 585 (118/162) ======================= q-point: (-0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.690 ( -16.136 -2.521 0.695) 16.346 3.919 ( -29.212 15.862 3.074) 33.383 4.939 ( -3.741 -8.298 -6.410) 11.133 5.341 ( -21.977 5.353 -5.209) 23.212 6.120 ( -0.922 3.595 1.284) 3.927 6.137 ( -4.232 -1.812 0.806) 4.673 6.795 ( -8.239 -6.297 -7.594) 12.854 6.961 ( -0.340 2.596 2.335) 3.508 7.481 ( 2.628 4.153 4.783) 6.858 7.731 ( -4.044 0.773 3.291) 5.271 8.440 ( -7.257 -16.513 5.161) 18.761 11.197 ( 9.241 -2.762 -5.944) 11.329 11.706 ( 11.057 4.691 -0.502) 12.022 12.170 ( 13.309 1.168 3.468) 13.803 14.677 ( -7.151 1.420 -0.020) 7.291 16.360 ( 3.452 8.458 -1.130) 9.205 16.771 ( -0.246 -7.998 0.519) 8.018 19.010 ( -1.872 1.198 0.018) 2.223 19.327 ( -0.700 -1.471 0.511) 1.707 39.203 ( -0.439 -0.844 0.287) 0.993 62.067 ( 16.965 4.383 1.742) 17.608 ======================= Grid point 586 (119/162) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.349 ( -21.034 -1.902 6.302) 22.040 3.531 ( -31.012 9.888 6.820) 33.257 4.727 ( -11.319 -8.887 -14.322) 20.303 4.972 ( -24.892 1.778 -6.354) 25.752 5.986 ( -10.747 -2.705 1.729) 11.216 6.131 ( -1.953 2.403 0.637) 3.162 6.594 ( -9.817 -5.829 -6.553) 13.165 6.951 ( -2.859 1.439 2.173) 3.868 7.518 ( 2.624 0.902 -3.627) 4.566 7.716 ( -3.954 0.824 9.131) 9.985 8.160 ( -7.101 -9.671 7.812) 14.318 11.388 ( 16.469 -1.781 -3.410) 16.912 11.962 ( 13.080 4.763 -0.768) 13.941 12.427 ( 14.602 1.866 -0.733) 14.739 14.565 ( -6.132 -0.623 0.244) 6.169 16.507 ( 2.073 10.053 0.964) 10.310 16.657 ( -3.143 -8.745 -0.652) 9.316 18.986 ( -1.882 0.645 0.028) 1.990 19.296 ( -1.481 -0.929 0.033) 1.748 39.183 ( -0.943 -0.601 -0.220) 1.140 62.482 ( 26.336 5.342 4.707) 27.282 ======================= Grid point 587 (120/162) ======================= q-point: (-0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.942 ( -28.213 2.492 8.578) 29.593 3.091 ( -25.711 1.793 15.194) 29.919 4.375 ( -22.146 -5.529 -20.938) 30.974 4.562 ( -23.727 0.290 -4.853) 24.220 5.709 ( -18.792 -2.305 5.573) 19.736 6.115 ( -1.513 0.506 -1.478) 2.175 6.348 ( -11.460 -5.423 -10.594) 16.522 6.899 ( -4.384 0.517 1.934) 4.819 7.362 ( -19.486 -3.228 1.536) 19.811 7.826 ( 20.195 -1.588 2.836) 20.455 8.034 ( -6.041 0.661 8.394) 10.363 11.726 ( 24.315 -0.325 2.532) 24.449 12.223 ( 12.817 2.922 -0.449) 13.153 12.689 ( 14.886 0.384 -6.188) 16.125 14.469 ( -4.034 -0.943 0.360) 4.158 16.413 ( -9.765 -11.352 11.084) 18.630 16.684 ( 0.766 12.773 -10.498) 16.551 18.960 ( -1.702 0.201 0.033) 1.714 19.259 ( -2.246 -0.167 -0.951) 2.445 39.162 ( -1.012 -0.280 -0.812) 1.328 63.061 ( 36.111 4.343 9.688) 37.639 ======================= Grid point 595 (121/162) ======================= q-point: ( 0.19 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.355 ( 12.354 16.423 8.071) 22.079 3.636 ( 15.918 29.711 8.150) 34.678 4.626 ( 5.576 10.073 -16.493) 20.114 5.004 ( 14.016 22.394 -8.337) 27.703 5.971 ( 7.310 9.642 4.652) 12.963 6.154 ( 1.218 2.672 -0.669) 3.012 6.501 ( 2.763 11.265 -5.916) 13.021 6.972 ( 2.080 2.494 2.049) 3.840 7.526 ( -7.737 -7.416 0.579) 10.733 7.665 ( 7.157 16.073 5.037) 18.301 8.110 ( 3.617 -1.691 7.682) 8.658 11.338 ( -11.899 -14.398 -1.485) 18.737 12.012 ( -6.842 -11.680 -1.009) 13.574 12.450 ( -6.388 -12.708 -1.529) 14.306 14.556 ( 3.289 5.907 0.360) 6.770 16.429 ( -6.960 10.162 6.367) 13.865 16.762 ( 8.315 -10.026 -6.467) 14.542 18.993 ( 1.038 1.840 0.057) 2.113 19.290 ( 0.965 0.894 -0.307) 1.350 39.177 ( 0.418 0.795 -0.324) 0.955 62.537 ( -13.813 -24.106 5.156) 28.257 ======================= Grid point 596 (122/162) ======================= q-point: ( 0.25 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.706 ( 11.616 13.429 1.841) 17.851 4.135 ( 5.854 31.907 7.663) 33.332 4.791 ( 6.974 3.754 -8.448) 11.580 5.438 ( 10.353 22.480 -8.230) 26.082 6.134 ( 4.356 3.585 2.653) 6.234 6.203 ( 0.517 3.780 0.616) 3.865 6.641 ( 3.020 6.186 -5.613) 8.882 7.007 ( -0.489 1.849 2.212) 2.924 7.436 ( -0.066 3.241 1.643) 3.635 7.896 ( 3.270 8.456 4.698) 10.211 8.146 ( 7.886 -7.624 5.046) 12.073 11.065 ( -7.413 -7.098 -2.401) 10.541 11.775 ( -8.128 -9.837 -1.248) 12.821 12.219 ( -5.825 -13.401 1.459) 14.685 14.688 ( 3.946 7.908 0.403) 8.847 16.382 ( -7.994 6.505 2.376) 10.576 16.780 ( 6.105 -10.551 -3.466) 12.673 19.029 ( 0.628 2.377 0.074) 2.460 19.310 ( 0.981 -0.263 0.134) 1.024 39.189 ( 0.471 0.189 0.086) 0.515 62.130 ( -10.947 -15.786 2.269) 19.344 ======================= Grid point 597 (123/162) ======================= q-point: ( 0.31 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.999 ( 8.441 10.556 -3.541) 13.972 4.422 ( -3.832 23.488 5.283) 24.378 4.966 ( 6.578 8.107 1.710) 10.579 5.772 ( 3.466 21.019 -5.535) 22.011 6.197 ( -0.320 2.562 2.346) 3.489 6.240 ( -0.495 3.576 1.345) 3.853 6.728 ( 1.367 5.135 -6.075) 8.071 7.018 ( 0.541 2.337 1.570) 2.867 7.519 ( 3.139 1.805 2.886) 4.631 7.906 ( -3.043 -1.325 -0.633) 3.379 8.265 ( 14.071 -9.532 3.664) 17.386 10.953 ( -1.602 -0.405 -1.032) 1.948 11.564 ( -6.453 -6.993 -1.111) 9.581 11.996 ( -4.373 -13.955 3.055) 14.940 14.830 ( 2.345 9.144 0.300) 9.445 16.300 ( -6.934 3.688 0.819) 7.896 16.771 ( 4.493 -9.351 -2.688) 10.717 19.059 ( -0.155 2.823 0.079) 2.828 19.319 ( 1.087 -1.319 0.382) 1.751 39.196 ( 0.507 -0.439 0.308) 0.738 61.858 ( -6.799 -8.950 0.791) 11.268 ======================= Grid point 598 (124/162) ======================= q-point: ( 0.38 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.164 ( -0.330 7.057 -6.157) 9.372 4.531 ( -2.483 13.807 2.862) 14.318 5.117 ( -2.992 13.021 7.647) 15.394 5.962 ( -3.291 18.171 -2.873) 18.689 6.173 ( -5.727 2.865 0.258) 6.409 6.254 ( -0.801 1.604 3.300) 3.756 6.806 ( 1.244 6.743 -1.690) 7.063 7.093 ( 4.499 3.536 -0.413) 5.737 7.468 ( -7.686 -3.767 0.333) 8.566 7.872 ( 2.551 -4.701 -3.016) 6.140 8.384 ( 12.946 -14.020 1.885) 19.176 10.980 ( 1.889 3.354 -0.051) 3.849 11.438 ( -1.932 -3.413 -0.956) 4.037 11.820 ( 0.027 -12.773 4.053) 13.401 14.927 ( -1.616 8.550 0.083) 8.701 16.240 ( -3.479 3.268 0.567) 4.806 16.752 ( 3.440 -8.251 -2.700) 9.338 19.077 ( -1.126 2.914 0.075) 3.125 19.322 ( 1.167 -2.001 0.504) 2.371 39.199 ( 0.545 -0.821 0.377) 1.055 61.723 ( -1.790 -3.807 0.234) 4.213 ======================= Grid point 599 (125/162) ======================= q-point: (-0.56 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.123 ( -9.224 2.856 -4.258) 10.553 4.625 ( -3.836 13.761 -0.651) 14.300 5.080 ( -12.248 6.077 8.570) 16.137 6.001 ( -15.549 15.061 -6.373) 22.566 6.103 ( -0.416 2.279 3.807) 4.457 6.243 ( -1.663 0.137 2.956) 3.395 6.900 ( 2.102 5.869 0.774) 6.282 7.114 ( -6.508 -6.421 -2.764) 9.551 7.366 ( 0.850 7.375 1.614) 7.597 7.846 ( -0.008 -5.998 -2.605) 6.540 8.416 ( 8.438 -17.140 1.149) 19.139 11.037 ( 1.332 1.122 -1.687) 2.425 11.439 ( 3.967 -0.009 -1.029) 4.098 11.785 ( 8.167 -7.217 5.206) 12.078 14.930 ( -6.303 5.770 -0.011) 8.545 16.261 ( 1.070 5.425 0.058) 5.530 16.725 ( 2.589 -8.006 -1.999) 8.648 19.077 ( -1.947 2.444 0.069) 3.126 19.320 ( 0.982 -2.035 0.552) 2.326 39.199 ( 0.472 -0.879 0.367) 1.063 61.723 ( 4.113 -0.361 0.256) 4.137 ======================= Grid point 600 (126/162) ======================= q-point: (-0.50 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.937 ( -14.069 0.491 -1.696) 14.180 4.576 ( -24.351 18.901 3.461) 31.020 4.898 ( -3.897 -8.471 0.508) 9.338 5.777 ( -21.210 6.504 -6.838) 23.215 6.161 ( 0.185 4.902 3.847) 6.234 6.199 ( -3.638 0.736 1.449) 3.985 6.874 ( -8.754 -6.946 -7.974) 13.728 6.986 ( 0.556 3.421 3.255) 4.755 7.493 ( 1.776 4.538 5.319) 7.214 7.791 ( -1.322 1.800 -0.528) 2.295 8.326 ( 0.982 -17.361 2.259) 17.535 11.057 ( 3.262 -2.898 -3.912) 5.860 11.565 ( 9.292 2.058 -1.185) 9.590 11.941 ( 13.745 -1.032 4.838) 14.609 14.836 ( -8.978 2.368 0.109) 9.286 16.378 ( 4.298 8.544 -1.335) 9.657 16.677 ( 1.255 -8.717 -0.083) 8.807 19.059 ( -2.361 1.546 0.065) 2.823 19.315 ( 0.406 -1.453 0.509) 1.592 39.197 ( 0.153 -0.688 0.286) 0.760 61.857 ( 11.086 1.482 0.841) 11.216 ======================= Grid point 601 (127/162) ======================= q-point: (-0.44 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.668 ( -17.835 0.414 2.286) 17.986 4.186 ( -33.963 7.767 8.154) 35.781 4.784 ( -4.028 -5.299 -9.953) 11.974 5.427 ( -25.056 2.952 -7.383) 26.287 6.111 ( -5.948 -0.099 1.654) 6.174 6.194 ( -2.338 2.651 1.787) 3.961 6.687 ( -7.111 -4.316 -6.327) 10.451 7.004 ( -1.503 1.451 2.497) 3.255 7.480 ( -0.949 -2.060 0.279) 2.285 7.843 ( -3.571 7.790 6.123) 10.532 8.143 ( -2.879 -11.395 4.856) 12.716 11.131 ( 9.968 -3.638 -4.148) 11.394 11.776 ( 12.607 2.046 -1.269) 12.835 12.191 ( 14.888 1.146 2.299) 15.108 14.692 ( -8.875 0.170 0.281) 8.882 16.559 ( 4.839 11.356 -2.285) 12.554 16.588 ( -0.740 -10.375 1.614) 10.525 19.029 ( -2.372 0.617 0.064) 2.452 19.305 ( -0.414 -0.552 0.273) 0.742 39.190 ( -0.390 -0.371 0.069) 0.543 62.129 ( 19.119 1.730 2.312) 19.336 ======================= Grid point 612 (128/162) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.959 ( 9.037 12.212 -1.306) 15.248 4.692 ( -3.844 17.801 4.380) 18.730 4.866 ( 16.899 10.028 2.250) 19.779 5.840 ( 10.353 17.616 -6.725) 21.512 6.193 ( 2.325 2.329 3.203) 4.592 6.269 ( 3.768 2.977 0.228) 4.807 6.764 ( 0.456 7.760 -6.220) 9.955 7.030 ( 0.729 0.271 2.170) 2.305 7.502 ( 0.519 2.288 2.784) 3.641 7.961 ( 10.369 -8.731 2.269) 13.744 8.034 ( -10.833 3.638 0.953) 11.467 10.997 ( -3.447 -0.032 -2.316) 4.152 11.586 ( -5.241 -9.014 -1.675) 10.561 11.946 ( -6.370 -14.155 3.927) 16.011 14.857 ( 4.832 8.795 0.379) 10.042 16.467 ( -7.858 1.021 -1.463) 8.058 16.593 ( 5.026 -6.871 -0.144) 8.514 19.076 ( 1.352 2.380 0.109) 2.740 19.300 ( -0.248 -0.680 0.379) 0.817 39.190 ( -0.095 -0.125 0.171) 0.232 61.873 ( -5.983 -10.460 1.050) 12.096 ======================= Grid point 613 (129/162) ======================= q-point: ( 0.31 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.201 ( 5.821 10.011 -3.815) 12.192 4.652 ( -4.865 1.011 -0.274) 4.976 5.284 ( 6.791 21.897 14.066) 26.897 6.081 ( 2.818 8.855 0.494) 9.305 6.226 ( -0.003 0.340 5.096) 5.107 6.387 ( -0.011 12.308 -8.214) 14.797 6.863 ( 1.318 8.651 -3.300) 9.352 7.051 ( 2.042 0.994 0.749) 2.391 7.504 ( -1.019 -3.154 2.942) 4.431 7.864 ( -7.518 -2.656 -3.359) 8.652 8.036 ( 10.723 -13.345 -0.791) 17.137 11.008 ( 0.713 5.786 0.360) 5.841 11.440 ( -3.231 -5.383 -1.770) 6.523 11.711 ( -3.895 -14.800 4.270) 15.888 15.006 ( 2.228 8.256 0.376) 8.560 16.357 ( -6.347 2.315 -0.556) 6.779 16.601 ( 4.389 -7.695 -1.613) 9.004 19.117 ( 0.178 3.083 0.149) 3.092 19.286 ( 0.303 -2.022 0.412) 2.086 39.186 ( 0.102 -0.538 0.146) 0.567 61.721 ( -2.944 -5.147 0.559) 5.956 ======================= Grid point 614 (130/162) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.297 ( -5.507 6.355 -4.280) 9.436 4.631 ( 4.032 -1.105 -1.035) 4.307 5.454 ( -10.551 16.975 17.162) 26.344 6.143 ( -1.273 2.477 4.863) 5.604 6.220 ( -0.252 0.272 4.329) 4.345 6.431 ( -11.457 15.062 -10.842) 21.810 6.952 ( -0.239 7.507 -0.227) 7.515 7.114 ( 1.538 -2.019 -0.946) 2.709 7.417 ( -2.477 -0.772 0.671) 2.680 7.775 ( 1.011 -4.053 -3.704) 5.583 8.073 ( 10.935 -16.365 -2.586) 19.852 11.080 ( -1.672 6.289 1.164) 6.611 11.385 ( 1.173 -1.960 -1.774) 2.893 11.574 ( 5.238 -11.589 4.494) 13.489 15.071 ( -3.084 5.517 0.305) 6.328 16.318 ( -1.954 4.729 -0.408) 5.133 16.593 ( 3.574 -7.833 -1.866) 8.809 19.136 ( -1.704 2.975 0.160) 3.433 19.277 ( 1.372 -2.448 0.431) 2.839 39.184 ( 0.353 -0.599 0.115) 0.704 61.671 ( 0.951 -1.676 0.455) 1.980 ======================= Grid point 616 (131/162) ======================= q-point: (-0.56 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.174 ( -12.161 2.282 -2.886) 12.706 4.722 ( 6.015 -1.524 -3.209) 6.986 5.255 ( -25.851 7.913 15.755) 31.291 6.089 ( -8.428 0.562 0.320) 8.453 6.219 ( -1.247 1.315 3.266) 3.735 6.339 ( -11.242 9.627 -5.617) 15.830 6.958 ( -8.539 -5.779 -5.206) 11.551 7.016 ( -0.632 2.629 2.198) 3.485 7.483 ( 3.939 2.543 3.579) 5.898 7.808 ( 2.949 4.781 -3.006) 6.371 8.081 ( 8.022 -15.451 -1.553) 17.478 11.043 ( -3.912 -0.830 -0.649) 4.051 11.440 ( 6.283 0.066 -1.864) 6.554 11.688 ( 14.132 -2.059 5.064) 15.152 15.009 ( -8.142 2.005 0.312) 8.391 16.385 ( 3.144 5.980 -1.376) 6.895 16.570 ( 2.237 -6.612 -0.679) 7.013 19.118 ( -2.753 1.372 0.141) 3.079 19.285 ( 1.538 -1.190 0.442) 1.994 39.186 ( 0.427 -0.373 0.141) 0.584 61.720 ( 5.902 0.013 0.571) 5.929 ======================= Grid point 630 (132/162) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.385 ( 5.787 8.390 -3.167) 10.673 4.583 ( -4.863 -6.112 -2.321) 8.148 5.639 ( 6.363 10.927 21.453) 24.902 6.169 ( 1.626 2.119 5.316) 5.949 6.216 ( -0.969 -1.224 5.567) 5.782 6.629 ( 6.474 9.084 -15.241) 18.887 7.037 ( -1.142 6.975 -0.224) 7.071 7.058 ( 3.214 -0.238 0.422) 3.250 7.420 ( -1.560 -4.032 1.567) 4.598 7.794 ( 1.232 -7.783 -4.276) 8.965 7.820 ( -7.049 -2.417 -5.185) 9.078 11.164 ( 4.401 9.137 2.243) 10.387 11.365 ( -1.223 -2.034 -2.192) 3.231 11.435 ( -6.319 -12.290 4.197) 14.442 15.127 ( 1.935 3.403 0.446) 3.940 16.396 ( 0.264 1.613 -1.141) 1.993 16.483 ( -1.520 -3.871 -1.246) 4.341 19.176 ( 1.522 2.654 0.233) 3.068 19.243 ( -1.291 -2.266 0.352) 2.632 39.178 ( -0.140 -0.239 0.006) 0.277 61.655 ( -0.949 -1.652 0.568) 1.988 ======================= Grid point 813 (133/162) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 -0.000 0.000) 0.000 0.650 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 -0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 5.270 ( 0.000 0.000 0.000) 0.000 6.097 ( 0.000 -0.000 0.000) 0.000 6.097 ( 0.000 0.000 0.000) 0.000 6.707 ( 0.000 -0.000 0.000) 0.000 6.707 ( 0.000 0.000 0.000) 0.000 10.534 ( 0.000 0.000 0.000) 0.000 12.773 ( 0.000 -0.000 0.000) 0.000 12.773 ( 0.000 0.000 0.000) 0.000 14.167 ( 0.000 0.000 0.000) 0.000 14.440 ( 0.000 -0.000 0.000) 0.000 14.440 ( 0.000 0.000 0.000) 0.000 16.963 ( 0.000 0.000 0.000) 0.000 18.888 ( -0.000 -0.000 0.000) 0.000 18.888 ( 0.000 0.000 0.000) 0.000 39.257 ( 0.000 0.000 0.000) 0.000 66.800 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 815 (134/162) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 22.129 12.776 -3.644) 25.810 1.309 ( 42.857 24.744 2.649) 49.558 3.314 ( -8.560 -4.942 -1.098) 9.945 3.521 ( 4.390 2.535 0.769) 5.128 4.263 ( 22.789 13.157 -0.012) 26.315 5.283 ( 1.543 0.891 0.358) 1.818 6.093 ( -0.301 -0.174 0.690) 0.773 6.168 ( 6.362 3.673 -0.266) 7.351 6.725 ( 1.471 0.849 -0.662) 1.823 6.910 ( 16.356 9.443 0.357) 18.890 10.138 ( -29.779 -17.193 0.120) 34.386 12.742 ( -2.828 -1.633 0.794) 3.360 12.869 ( 4.496 2.596 -1.017) 5.290 14.200 ( -20.288 -11.714 0.611) 23.435 14.438 ( -0.071 -0.041 -0.657) 0.662 14.528 ( 28.835 16.648 1.392) 33.325 16.870 ( -6.609 -3.816 -1.116) 7.713 18.891 ( 0.330 0.191 0.020) 0.382 18.944 ( 4.361 2.518 -0.034) 5.036 39.225 ( -2.487 -1.436 0.001) 2.871 66.417 ( -31.924 -18.431 -0.001) 36.863 ======================= Grid point 817 (135/162) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 25.604 14.783 -3.730) 29.800 2.306 ( 43.494 25.111 2.537) 50.286 3.174 ( -3.497 -2.019 -3.463) 5.319 3.673 ( 9.009 5.202 1.236) 10.476 4.840 ( 26.613 15.365 -1.387) 30.761 5.363 ( 6.051 3.494 3.322) 7.737 6.085 ( -0.342 -0.198 0.971) 1.048 6.385 ( 12.824 7.404 0.815) 14.831 6.770 ( 2.362 1.364 -1.001) 2.905 7.354 ( 20.990 12.118 -0.269) 24.238 9.387 ( -34.280 -19.792 0.803) 39.591 12.643 ( -5.898 -3.405 1.252) 6.925 12.897 ( -1.859 -1.073 -3.759) 4.329 13.568 ( -33.343 -19.251 5.171) 38.847 14.439 ( 0.245 0.141 -1.004) 1.043 15.276 ( 32.748 18.907 5.218) 38.173 16.745 ( -3.346 -1.932 -6.738) 7.767 18.902 ( 0.609 0.352 0.032) 0.704 19.054 ( 4.910 2.835 -0.240) 5.675 39.167 ( -2.201 -1.270 0.006) 2.541 65.491 ( -46.798 -27.019 -0.015) 54.038 ======================= Grid point 819 (136/162) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 24.282 14.019 -2.952) 28.193 3.155 ( 2.848 1.644 2.583) 4.182 3.232 ( 36.709 21.194 -6.920) 42.949 3.926 ( 13.222 7.634 1.426) 15.334 5.396 ( 20.905 12.069 -10.734) 26.418 5.583 ( 14.243 8.223 14.908) 22.198 6.079 ( -0.123 -0.071 0.657) 0.673 6.748 ( 19.109 11.033 2.271) 22.182 6.825 ( 2.427 1.401 -0.916) 2.949 7.798 ( 17.492 10.099 -1.767) 20.275 8.644 ( -30.717 -17.735 2.071) 35.529 12.475 ( -8.988 -5.189 1.236) 10.452 12.701 ( -26.301 -15.185 -12.665) 32.905 12.890 ( -13.765 -7.947 15.536) 22.227 14.453 ( 0.989 0.571 -0.919) 1.466 15.875 ( 18.828 10.870 12.650) 25.153 16.742 ( 3.183 1.838 -15.298) 15.734 18.918 ( 0.794 0.458 0.034) 0.917 19.157 ( 4.184 2.416 -0.613) 4.870 39.137 ( -0.332 -0.192 0.022) 0.384 64.420 ( -46.115 -26.624 -0.058) 53.249 ======================= Grid point 821 (137/162) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( 21.391 12.350 -2.222) 24.800 3.257 ( 6.648 3.838 -6.726) 10.206 3.983 ( 28.764 16.607 1.213) 33.236 4.258 ( 15.830 9.140 1.630) 18.352 5.773 ( 13.693 7.906 -11.725) 19.685 5.989 ( 19.717 11.384 16.813) 28.303 6.080 ( 0.104 0.060 -0.162) 0.202 6.874 ( 1.817 1.049 -0.524) 2.163 7.205 ( 19.112 11.035 2.640) 22.226 8.019 ( -17.635 -10.182 2.761) 20.550 8.148 ( 8.251 4.764 -2.978) 9.982 12.016 ( -28.186 -16.273 1.787) 32.595 12.243 ( -11.334 -6.544 0.891) 13.117 12.708 ( -7.415 -4.281 1.805) 8.750 14.485 ( 1.819 1.050 -0.552) 2.172 16.132 ( 5.363 3.096 14.206) 15.497 16.861 ( 5.946 3.433 -16.856) 18.201 18.937 ( 0.857 0.495 0.026) 0.990 19.243 ( 3.366 1.944 -0.836) 3.976 39.148 ( 1.171 0.676 0.045) 1.353 63.459 ( -38.250 -22.084 -0.124) 44.168 ======================= Grid point 823 (138/162) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( 17.476 10.090 -1.739) 20.254 3.444 ( 9.451 5.456 -7.234) 13.093 4.534 ( 20.187 11.655 4.024) 23.654 4.623 ( 15.997 9.236 1.965) 18.576 6.026 ( 8.682 5.012 -5.358) 11.367 6.082 ( 0.026 0.015 -1.158) 1.159 6.407 ( 15.247 8.803 8.962) 19.755 6.905 ( 0.937 0.541 -0.057) 1.083 7.422 ( -0.629 -0.363 3.603) 3.675 7.825 ( 3.239 1.870 0.140) 3.743 8.384 ( 11.455 6.614 -3.217) 13.613 11.484 ( -18.517 -10.691 5.736) 22.138 11.975 ( -11.990 -6.922 0.497) 13.853 12.529 ( -8.263 -4.771 -1.511) 9.661 14.532 ( 2.290 1.322 -0.177) 2.650 16.186 ( 0.454 0.262 9.661) 9.676 16.962 ( 2.612 1.508 -11.767) 12.147 18.956 ( 0.790 0.456 0.014) 0.912 19.310 ( 2.540 1.466 -0.762) 3.030 39.182 ( 1.654 0.955 0.066) 1.911 62.704 ( -28.368 -16.378 -0.175) 32.757 ======================= Grid point 825 (139/162) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.377 ( 12.519 7.228 -1.314) 14.515 3.664 ( 9.491 5.480 -5.914) 12.453 4.895 ( 11.530 6.657 5.525) 14.415 4.962 ( 13.473 7.779 2.146) 15.705 6.078 ( -0.444 -0.256 -1.825) 1.896 6.172 ( 4.342 2.507 -2.952) 5.818 6.621 ( 5.465 3.155 8.086) 10.257 6.918 ( 0.228 0.132 0.244) 0.359 7.475 ( 4.743 2.738 1.900) 5.797 7.867 ( -0.067 -0.039 -8.513) 8.513 8.684 ( 13.838 7.989 1.520) 16.051 11.177 ( -8.939 -5.161 7.547) 12.787 11.719 ( -10.244 -5.915 0.227) 11.831 12.344 ( -7.834 -4.523 -3.170) 9.585 14.583 ( 2.119 1.223 0.032) 2.447 16.180 ( -0.674 -0.389 5.421) 5.476 16.982 ( -0.478 -0.276 -6.839) 6.861 18.972 ( 0.604 0.349 0.004) 0.697 19.358 ( 1.696 0.979 -0.513) 2.025 39.217 ( 1.354 0.781 0.069) 1.564 62.176 ( -18.453 -10.654 -0.172) 21.308 ======================= Grid point 827 (140/162) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.594 ( 6.574 3.795 -0.736) 7.626 3.847 ( 6.185 3.571 -3.443) 7.929 5.057 ( 3.404 1.965 3.883) 5.525 5.211 ( 8.099 4.676 1.617) 9.490 6.063 ( -0.765 -0.442 -1.546) 1.781 6.233 ( 1.465 0.846 -2.314) 2.867 6.784 ( 10.125 5.845 12.992) 17.478 6.919 ( -0.058 -0.034 0.242) 0.251 7.416 ( -10.221 -5.901 -11.063) 16.176 7.951 ( 6.610 3.817 -2.970) 8.191 8.946 ( 8.422 4.863 2.227) 9.977 11.054 ( -2.645 -1.527 5.685) 6.454 11.531 ( -5.974 -3.449 0.086) 6.898 12.192 ( -5.131 -2.962 -2.768) 6.540 14.623 ( 1.275 0.736 0.065) 1.474 16.165 ( -0.537 -0.310 2.325) 2.406 16.959 ( -1.153 -0.666 -3.036) 3.315 18.983 ( 0.327 0.189 -0.001) 0.377 19.386 ( 0.849 0.490 -0.242) 1.009 39.241 ( 0.712 0.411 0.044) 0.823 61.866 ( -9.033 -5.215 -0.107) 10.431 ======================= Grid point 829 (141/162) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.669 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.306 ( 0.000 0.000 0.000) 0.000 6.052 ( 0.000 0.000 -0.000) 0.000 6.249 ( 0.000 0.000 -0.000) 0.000 6.918 ( 0.000 0.000 0.000) 0.000 7.003 ( 0.000 0.000 0.000) 0.000 7.187 ( 0.000 0.000 0.000) 0.000 8.041 ( 0.000 0.000 -0.000) 0.000 9.043 ( 0.000 0.000 0.000) 0.000 11.029 ( 0.000 0.000 0.000) 0.000 11.462 ( 0.000 0.000 0.000) 0.000 12.131 ( 0.000 0.000 -0.000) 0.000 14.638 ( 0.000 0.000 0.000) 0.000 16.159 ( 0.000 0.000 -0.000) 0.000 16.944 ( 0.000 0.000 0.000) 0.000 18.986 ( 0.000 0.000 0.000) 0.000 19.396 ( 0.000 0.000 -0.000) 0.000 39.249 ( 0.000 0.000 0.000) 0.000 61.764 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 849 (142/162) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 15.751 27.281 0.000) 31.502 2.024 ( 24.858 43.055 0.000) 49.716 3.196 ( -3.023 -5.237 0.000) 6.047 3.630 ( 4.896 8.480 0.000) 9.792 4.676 ( 15.154 26.247 -0.000) 30.308 5.330 ( 2.577 4.463 0.000) 5.153 6.091 ( -0.026 -0.044 0.000) 0.051 6.307 ( 6.077 10.525 0.000) 12.153 6.761 ( 1.567 2.714 0.000) 3.134 7.224 ( 11.866 20.553 0.000) 23.732 9.595 ( -19.815 -34.321 0.000) 39.630 12.677 ( -2.914 -5.047 0.000) 5.827 12.904 ( -0.072 -0.125 0.000) 0.145 13.771 ( -18.041 -31.247 -0.000) 36.081 14.414 ( -0.325 -0.562 0.000) 0.649 15.092 ( 20.375 35.291 0.000) 40.751 16.767 ( -3.031 -5.250 0.000) 6.062 18.899 ( 0.342 0.592 0.000) 0.684 19.023 ( 2.851 4.938 0.000) 5.701 39.181 ( -1.464 -2.536 0.000) 2.929 65.769 ( -25.787 -44.665 0.000) 51.575 ======================= Grid point 851 (143/162) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 17.633 27.149 -1.860) 32.427 2.882 ( 31.244 31.724 2.284) 44.585 3.144 ( 0.392 -0.166 -3.859) 3.882 3.848 ( 8.544 12.405 0.709) 15.079 5.210 ( 18.561 20.855 -3.257) 28.108 5.478 ( 7.929 8.479 5.101) 12.680 6.091 ( -0.349 0.803 0.449) 0.984 6.581 ( 12.773 12.389 0.844) 17.814 6.827 ( 2.095 4.742 -0.400) 5.200 7.642 ( 14.710 15.972 -0.617) 21.722 8.896 ( -24.595 -28.528 0.846) 37.675 12.539 ( -6.298 -7.635 0.663) 9.920 12.850 ( -5.121 -4.064 -6.892) 9.500 13.069 ( -24.998 -29.797 8.286) 39.767 14.418 ( 1.699 -1.102 -0.547) 2.097 15.746 ( 17.961 25.851 5.743) 31.997 16.704 ( 0.490 -1.976 -7.055) 7.343 18.914 ( 0.547 0.844 0.019) 1.006 19.121 ( 3.394 3.683 -0.260) 5.015 39.142 ( -0.782 -0.942 0.008) 1.224 64.796 ( -35.962 -41.489 -0.021) 54.905 ======================= Grid point 853 (144/162) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 15.449 26.266 -1.962) 30.536 3.205 ( 4.395 4.267 -3.546) 7.078 3.665 ( 29.269 21.765 -0.415) 36.476 4.154 ( 11.261 15.325 1.088) 19.049 5.648 ( 12.779 13.245 -13.517) 22.835 5.788 ( 16.326 11.785 17.261) 26.521 6.099 ( -0.314 2.295 0.216) 2.326 6.851 ( 4.265 3.190 -0.466) 5.346 7.036 ( 14.953 15.990 2.074) 21.990 7.997 ( 11.633 9.297 -2.361) 15.077 8.247 ( -21.381 -21.565 2.269) 30.453 12.232 ( -19.563 -23.097 0.174) 30.269 12.402 ( -16.272 -9.447 -0.369) 18.819 12.758 ( -4.856 -6.729 3.487) 9.001 14.450 ( 2.654 -0.054 -0.520) 2.705 16.137 ( 4.646 14.423 13.341) 20.189 16.758 ( 6.956 -0.490 -15.414) 16.918 18.933 ( 0.597 1.085 0.025) 1.239 19.207 ( 3.194 2.516 -0.586) 4.108 39.139 ( 0.589 0.415 0.027) 0.721 63.817 ( -34.784 -33.336 -0.073) 48.180 ======================= Grid point 855 (145/162) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( 11.993 24.743 -1.586) 27.542 3.365 ( 7.257 7.506 -5.557) 11.827 4.286 ( 23.160 14.009 1.990) 27.140 4.517 ( 12.411 17.010 1.200) 21.091 5.935 ( 8.926 8.072 -7.934) 14.415 6.080 ( 2.667 1.466 2.066) 3.678 6.239 ( 14.531 12.166 9.078) 21.013 6.913 ( 0.610 2.942 -0.336) 3.024 7.410 ( 6.774 8.000 2.024) 10.676 7.813 ( -5.298 -7.586 3.626) 9.938 8.247 ( 9.973 3.725 -4.181) 11.438 11.657 ( -18.726 -19.083 3.663) 26.986 12.112 ( -12.122 -7.217 0.470) 14.115 12.594 ( -6.368 -7.168 -0.255) 9.591 14.505 ( 2.856 1.660 -0.217) 3.311 16.239 ( -2.771 6.845 11.676) 13.815 16.880 ( 6.943 -1.414 -13.702) 15.426 18.954 ( 0.491 1.274 0.020) 1.365 19.278 ( 2.783 1.543 -0.698) 3.258 39.164 ( 1.443 0.893 0.050) 1.698 62.994 ( -28.492 -24.398 -0.133) 37.511 ======================= Grid point 857 (146/162) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.366 ( 7.481 22.932 -0.790) 24.134 3.579 ( 8.074 8.606 -5.797) 13.148 4.723 ( 15.865 7.756 4.437) 18.208 4.891 ( 10.953 17.517 1.296) 20.700 6.085 ( 1.229 1.558 -1.980) 2.804 6.131 ( 3.483 4.331 -2.721) 6.188 6.546 ( 8.404 5.086 6.364) 11.705 6.937 ( -0.820 2.445 0.109) 2.581 7.430 ( 2.248 1.874 4.003) 4.959 7.863 ( 1.911 1.491 -4.753) 5.335 8.482 ( 15.129 2.776 -0.710) 15.398 11.262 ( -10.324 -11.299 6.371) 16.578 11.841 ( -11.337 -6.931 0.262) 13.291 12.408 ( -6.802 -7.549 -2.338) 10.427 14.574 ( 2.149 3.395 0.045) 4.018 16.226 ( -3.655 3.164 7.105) 8.593 16.943 ( 3.209 -3.248 -8.697) 9.823 18.974 ( 0.246 1.378 0.011) 1.400 19.331 ( 2.236 0.709 -0.566) 2.414 39.199 ( 1.560 0.646 0.063) 1.690 62.379 ( -20.519 -16.221 -0.162) 26.157 ======================= Grid point 859 (147/162) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.658 ( 1.295 20.868 0.203) 20.909 3.786 ( 6.691 7.067 -4.840) 10.869 4.979 ( 8.257 2.766 4.291) 9.708 5.200 ( 5.758 15.472 1.549) 16.581 6.087 ( -1.575 1.286 -1.536) 2.548 6.214 ( 2.111 1.706 -2.972) 4.025 6.685 ( 6.720 3.739 10.043) 12.649 6.943 ( -0.833 2.408 0.050) 2.549 7.505 ( -2.673 -0.106 -3.983) 4.798 7.873 ( 3.690 0.643 -6.272) 7.306 8.768 ( 14.848 0.086 2.334) 15.030 11.073 ( -3.268 -5.033 6.658) 8.963 11.610 ( -8.249 -5.198 0.114) 9.751 12.230 ( -5.235 -7.150 -3.062) 9.376 14.638 ( 0.557 4.572 0.130) 4.608 16.193 ( -2.596 1.277 3.549) 4.579 16.939 ( 1.026 -3.854 -4.554) 6.053 18.989 ( -0.097 1.376 0.003) 1.379 19.367 ( 1.592 -0.001 -0.335) 1.627 39.226 ( 1.214 0.087 0.054) 1.219 61.978 ( -12.208 -9.188 -0.133) 15.280 ======================= Grid point 861 (148/162) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.810 ( -5.663 17.591 0.192) 18.481 3.921 ( 2.163 3.942 -1.898) 4.881 5.071 ( 2.021 -0.031 1.719) 2.653 5.375 ( -1.131 11.545 0.809) 11.628 6.069 ( -1.473 1.058 -0.880) 2.016 6.245 ( 0.596 0.428 -1.354) 1.540 6.852 ( 5.806 0.558 6.890) 9.027 7.004 ( 5.145 8.949 5.612) 11.749 7.297 ( -13.800 -5.942 -11.801) 19.105 7.991 ( 5.491 -0.111 -1.151) 5.612 8.945 ( 8.392 -5.090 1.286) 9.899 11.020 ( 0.001 -1.690 2.983) 3.429 11.476 ( -2.916 -2.182 0.027) 3.642 12.112 ( -0.864 -5.213 -1.517) 5.498 14.676 ( -1.507 4.708 0.062) 4.944 16.170 ( -1.122 0.680 1.040) 1.674 16.919 ( 1.095 -3.303 -1.384) 3.745 18.997 ( -0.483 1.262 0.000) 1.352 19.385 ( 0.869 -0.586 -0.107) 1.054 39.241 ( 0.680 -0.445 0.022) 0.813 61.782 ( -3.855 -3.279 -0.051) 5.061 ======================= Grid point 883 (149/162) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 16.865 29.211 0.000) 33.730 3.189 ( 2.944 5.100 0.000) 5.889 3.501 ( 17.752 30.748 -0.000) 35.505 4.141 ( 9.894 17.137 0.000) 19.789 5.606 ( 10.651 18.449 -0.000) 21.303 5.699 ( 8.107 14.042 0.000) 16.214 6.116 ( 1.113 1.928 0.000) 2.226 6.815 ( 4.987 8.637 0.000) 9.973 7.001 ( 8.842 15.314 0.000) 17.683 7.937 ( 7.707 13.350 0.000) 15.415 8.327 ( -16.391 -28.390 0.000) 32.782 12.278 ( -13.314 -23.061 0.000) 26.629 12.514 ( -11.596 -20.084 0.000) 23.192 12.757 ( -3.737 -6.473 -0.000) 7.474 14.420 ( 0.835 1.447 0.000) 1.670 16.191 ( 10.303 17.846 0.000) 20.607 16.677 ( -0.210 -0.364 -0.000) 0.420 18.934 ( 0.698 1.209 0.000) 1.396 19.191 ( 1.970 3.413 0.000) 3.941 39.136 ( 0.194 0.337 0.000) 0.389 63.953 ( -24.724 -42.824 0.000) 49.449 ======================= Grid point 885 (150/162) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.043 ( 12.565 28.792 -1.155) 31.436 3.346 ( 6.136 11.157 -1.091) 12.780 4.066 ( 19.636 18.927 -0.039) 27.273 4.506 ( 11.299 20.100 0.376) 23.061 5.899 ( 6.679 11.809 -8.398) 15.956 5.994 ( 10.064 7.781 8.754) 15.442 6.197 ( 4.773 8.781 1.242) 10.071 6.926 ( 2.101 4.087 -0.286) 4.604 7.374 ( 11.651 17.995 1.054) 21.464 7.834 ( -11.814 -19.042 1.756) 22.477 8.147 ( 6.222 5.120 -1.943) 8.289 11.742 ( -16.584 -24.540 1.206) 29.643 12.222 ( -9.775 -10.111 0.109) 14.064 12.611 ( -4.935 -8.293 0.222) 9.653 14.474 ( 2.911 2.793 -0.091) 4.035 16.393 ( -3.091 10.863 10.192) 15.213 16.720 ( 7.458 -3.193 -11.066) 13.721 18.960 ( 0.659 1.596 0.012) 1.727 19.252 ( 2.074 2.061 -0.288) 2.938 39.153 ( 0.916 0.974 0.018) 1.337 63.167 ( -23.892 -31.976 -0.050) 39.916 ======================= Grid point 887 (151/162) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.456 ( 8.938 17.687 -2.811) 20.015 3.623 ( 5.072 25.366 -0.091) 25.868 4.523 ( 17.260 10.036 1.285) 20.007 4.906 ( 10.971 22.026 0.279) 24.608 6.071 ( 3.354 5.544 -4.850) 8.094 6.129 ( 2.845 3.677 1.832) 4.998 6.451 ( 9.666 8.780 4.211) 13.720 6.979 ( -0.187 3.429 -0.182) 3.439 7.457 ( -5.182 -1.293 2.428) 5.867 7.810 ( 8.999 5.950 0.711) 10.811 8.274 ( 8.667 -1.154 -2.860) 9.199 11.306 ( -10.778 -15.973 3.567) 19.596 11.953 ( -10.594 -9.053 0.135) 13.936 12.431 ( -5.916 -9.444 -1.083) 11.196 14.567 ( 3.413 4.854 0.083) 5.934 16.369 ( -7.460 5.877 8.297) 12.611 16.812 ( 6.971 -5.274 -9.427) 12.856 18.987 ( 0.367 1.970 0.016) 2.004 19.301 ( 2.001 0.825 -0.387) 2.198 39.181 ( 1.232 0.725 0.038) 1.430 62.535 ( -19.320 -21.851 -0.098) 29.167 ======================= Grid point 889 (152/162) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.730 ( 7.754 10.720 -2.933) 13.551 3.946 ( -1.223 30.980 0.914) 31.018 4.843 ( 11.968 4.742 1.953) 13.021 5.280 ( 7.131 21.432 0.430) 22.591 6.132 ( -0.567 3.316 -0.935) 3.492 6.204 ( 1.569 3.030 -2.711) 4.358 6.621 ( 5.290 3.344 5.762) 8.507 6.989 ( -1.598 2.645 0.004) 3.090 7.493 ( 4.998 3.893 1.875) 6.606 7.873 ( -3.188 -0.467 -6.356) 7.126 8.475 ( 16.313 -3.820 1.298) 16.804 11.069 ( -3.833 -7.745 5.277) 10.125 11.700 ( -9.222 -7.468 0.079) 11.866 12.235 ( -5.538 -10.142 -2.261) 11.774 14.675 ( 2.139 6.875 0.219) 7.203 16.289 ( -6.442 2.912 4.515) 8.388 16.846 ( 4.058 -6.270 -5.499) 9.274 19.010 ( -0.114 2.237 0.013) 2.240 19.336 ( 1.782 -0.235 -0.308) 1.824 39.205 ( 1.177 0.027 0.045) 1.178 62.087 ( -13.223 -13.280 -0.110) 18.741 ======================= Grid point 891 (153/162) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.925 ( 4.018 7.913 -2.120) 9.125 4.160 ( -7.591 27.570 1.441) 28.632 5.022 ( 5.037 2.708 1.012) 5.808 5.544 ( 0.154 19.048 0.786) 19.065 6.124 ( -3.096 2.317 -1.158) 4.037 6.242 ( 0.651 1.372 -2.594) 3.006 6.769 ( 6.891 4.605 9.606) 12.687 7.007 ( 1.645 3.927 -0.491) 4.285 7.476 ( -10.671 -2.457 -6.552) 12.761 7.876 ( 6.148 -0.863 -2.684) 6.764 8.678 ( 13.991 -9.278 2.016) 16.909 10.999 ( 0.188 -2.089 4.309) 4.792 11.513 ( -5.224 -4.750 0.022) 7.061 12.064 ( -2.364 -9.721 -2.163) 10.235 14.762 ( -0.682 7.877 0.180) 7.909 16.220 ( -3.906 1.497 1.850) 4.574 16.841 ( 2.780 -5.998 -2.421) 7.041 19.025 ( -0.688 2.312 0.006) 2.412 19.357 ( 1.423 -1.049 -0.158) 1.775 39.220 ( 0.947 -0.654 0.030) 1.152 61.824 ( -6.504 -6.454 -0.072) 9.163 ======================= Grid point 893 (154/162) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.002 ( -2.494 4.319 0.000) 4.987 4.229 ( -13.295 23.028 0.000) 26.590 5.076 ( -0.866 1.500 0.000) 1.732 5.642 ( -8.673 15.022 0.000) 17.346 6.102 ( -1.357 2.350 -0.000) 2.713 6.255 ( -0.387 0.669 0.000) 0.773 6.853 ( -0.041 0.071 0.000) 0.082 7.161 ( 0.731 -1.266 0.000) 1.462 7.235 ( -4.116 7.129 -0.000) 8.231 7.943 ( 2.702 -4.681 0.000) 5.405 8.752 ( 8.222 -14.242 -0.000) 16.445 10.997 ( 0.292 -0.506 0.000) 0.584 11.443 ( 0.702 -1.216 0.000) 1.404 11.991 ( 3.994 -6.918 0.000) 7.988 14.796 ( -4.067 7.044 0.000) 8.134 16.194 ( -1.123 1.945 0.000) 2.246 16.833 ( 3.096 -5.362 -0.000) 6.191 19.031 ( -1.239 2.145 0.000) 2.477 19.364 ( 0.902 -1.562 0.000) 1.803 39.225 ( 0.610 -1.057 0.000) 1.220 61.738 ( 0.748 -1.295 0.000) 1.495 ======================= Grid point 919 (155/162) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.457 ( 8.124 14.071 0.000) 16.248 3.745 ( 16.078 27.848 0.000) 32.157 4.401 ( 8.820 15.277 0.000) 17.641 4.925 ( 12.792 22.156 0.000) 25.584 6.091 ( 4.289 7.429 -0.000) 8.578 6.097 ( 2.447 4.237 0.000) 4.893 6.413 ( 6.370 11.033 0.000) 12.740 6.998 ( 1.725 2.987 0.000) 3.450 7.530 ( -5.553 -9.618 0.000) 11.106 7.724 ( 9.080 15.728 0.000) 18.161 8.195 ( -0.030 -0.052 0.000) 0.060 11.319 ( -10.362 -17.948 0.000) 20.724 12.002 ( -6.965 -12.064 0.000) 13.930 12.433 ( -5.711 -9.892 0.000) 11.422 14.560 ( 3.392 5.875 0.000) 6.784 16.529 ( 0.773 1.339 0.000) 1.546 16.660 ( -0.566 -0.981 -0.000) 1.133 18.994 ( 1.062 1.839 0.000) 2.123 19.287 ( 0.845 1.464 0.000) 1.690 39.174 ( 0.596 1.032 0.000) 1.191 62.594 ( -15.083 -26.124 0.000) 30.166 ======================= Grid point 921 (156/162) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.712 ( 7.439 11.991 -1.379) 14.178 4.258 ( 5.384 34.667 2.600) 35.179 4.675 ( 12.505 5.406 -1.236) 13.679 5.348 ( 10.643 22.299 -0.127) 24.709 6.167 ( 1.030 4.929 -1.959) 5.404 6.207 ( 2.563 3.675 0.719) 4.538 6.575 ( 4.181 4.437 1.660) 6.318 7.035 ( -0.441 2.096 -0.000) 2.142 7.464 ( 1.711 2.543 1.212) 3.296 7.940 ( -0.615 5.934 -1.523) 6.158 8.196 ( 7.961 -6.865 -0.181) 10.514 11.058 ( -4.682 -8.825 1.999) 10.188 11.763 ( -7.971 -10.177 0.019) 12.927 12.227 ( -6.175 -11.373 -0.809) 12.967 14.694 ( 4.043 7.878 0.119) 8.855 16.455 ( -8.680 2.629 4.664) 10.198 16.690 ( 5.963 -6.606 -5.088) 10.251 19.030 ( 0.632 2.392 0.010) 2.474 19.310 ( 0.979 0.065 -0.130) 0.990 39.191 ( 0.636 0.271 0.017) 0.691 62.155 ( -11.797 -16.737 -0.043) 20.477 ======================= Grid point 923 (157/162) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.937 ( 5.507 10.764 -1.791) 12.223 4.536 ( -5.395 22.611 5.279) 23.838 4.965 ( 10.343 12.895 -2.940) 16.790 5.697 ( 5.436 20.263 -0.101) 20.980 6.211 ( -2.398 4.531 -0.310) 5.135 6.252 ( 0.148 2.051 -2.716) 3.406 6.704 ( 6.602 5.699 5.447) 10.283 7.032 ( -1.256 1.609 -0.639) 2.139 7.551 ( 1.614 1.384 -0.057) 2.127 7.847 ( -6.200 -2.120 -4.631) 8.023 8.326 ( 14.263 -11.347 1.968) 18.332 10.978 ( 0.251 -1.234 3.129) 3.373 11.552 ( -6.134 -7.430 0.009) 9.634 12.012 ( -4.724 -12.478 -1.555) 13.433 14.835 ( 2.224 9.133 0.195) 9.402 16.334 ( -7.382 1.696 2.330) 7.925 16.710 ( 4.619 -7.286 -2.798) 9.069 19.060 ( -0.176 2.856 0.013) 2.861 19.322 ( 1.156 -1.181 -0.121) 1.657 39.200 ( 0.636 -0.521 0.021) 0.822 61.867 ( -7.272 -9.191 -0.051) 11.720 ======================= Grid point 925 (158/162) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.087 ( 0.153 8.495 -1.037) 8.559 4.587 ( -5.861 10.764 2.559) 12.520 5.200 ( -3.291 19.454 -1.174) 19.765 5.916 ( -2.432 18.168 0.537) 18.338 6.171 ( -4.670 2.285 -1.424) 5.391 6.272 ( -0.268 1.698 -1.013) 1.996 6.860 ( 2.215 4.761 5.117) 7.332 7.082 ( 6.019 3.103 -0.303) 6.779 7.427 ( -11.556 -2.003 -3.706) 12.300 7.828 ( 4.535 -4.036 -0.854) 6.130 8.413 ( 12.434 -17.228 1.033) 21.272 11.003 ( 0.368 2.576 1.718) 3.118 11.427 ( -1.649 -3.970 -0.014) 4.299 11.853 ( 1.066 -11.596 -0.980) 11.687 14.929 ( -1.893 8.594 0.097) 8.801 16.255 ( -3.849 2.174 0.651) 4.468 16.712 ( 3.994 -7.044 -0.852) 8.142 19.078 ( -1.160 2.955 0.006) 3.175 19.327 ( 1.267 -1.979 -0.046) 2.350 39.203 ( 0.646 -0.995 0.009) 1.186 61.726 ( -1.990 -3.681 -0.022) 4.184 ======================= Grid point 953 (159/162) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.944 ( 6.662 11.538 0.000) 13.323 4.708 ( 0.450 0.780 0.000) 0.901 4.937 ( 17.807 30.843 -0.000) 35.615 5.748 ( 10.362 17.947 0.000) 20.723 6.261 ( 2.309 3.999 -0.000) 4.618 6.263 ( 1.180 2.043 0.000) 2.359 6.671 ( 3.892 6.742 0.000) 7.785 7.058 ( 0.121 0.210 0.000) 0.243 7.529 ( 1.726 2.990 0.000) 3.453 8.005 ( -4.563 -7.903 0.000) 9.126 8.030 ( -0.585 -1.013 -0.000) 1.170 10.969 ( -0.213 -0.369 0.000) 0.426 11.569 ( -5.311 -9.200 0.000) 10.623 11.990 ( -7.268 -12.588 0.000) 14.535 14.861 ( 5.017 8.689 0.000) 10.033 16.451 ( -2.016 -3.491 0.000) 4.032 16.591 ( -1.445 -2.503 0.000) 2.891 19.077 ( 1.382 2.394 0.000) 2.764 19.305 ( -0.325 -0.562 0.000) 0.649 39.192 ( -0.075 -0.130 0.000) 0.150 61.884 ( -6.285 -10.886 0.000) 12.571 ======================= Grid point 955 (160/162) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.150 ( 4.025 10.804 -0.736) 11.553 4.668 ( -2.404 -2.938 1.854) 4.225 5.467 ( 6.531 30.911 -0.608) 31.599 6.038 ( 5.494 13.726 -0.119) 14.785 6.278 ( -1.981 1.279 -1.120) 2.611 6.307 ( -1.386 4.275 -0.665) 4.543 6.852 ( 6.634 9.210 3.274) 11.813 7.053 ( -0.152 0.683 -0.873) 1.119 7.532 ( -3.095 -3.405 -0.587) 4.638 7.797 ( -7.598 -2.703 -2.103) 8.334 8.045 ( 9.486 -16.471 1.531) 19.069 11.024 ( 2.379 5.840 1.077) 6.397 11.420 ( -3.126 -5.715 -0.012) 6.514 11.751 ( -4.557 -13.970 -0.657) 14.709 15.011 ( 2.199 8.232 0.068) 8.520 16.360 ( -5.649 1.073 0.795) 5.804 16.573 ( 3.504 -6.477 -0.917) 7.421 19.119 ( 0.174 3.125 0.007) 3.130 19.291 ( 0.310 -2.007 -0.029) 2.031 39.188 ( 0.132 -0.648 0.005) 0.661 61.727 ( -3.095 -5.162 -0.012) 6.019 ======================= Grid point 957 (161/162) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.250 ( -4.534 7.853 0.000) 9.068 4.619 ( 2.015 -3.490 0.000) 4.030 5.689 ( -14.132 24.478 0.000) 28.265 6.208 ( -1.505 2.608 0.000) 3.011 6.209 ( -4.904 8.492 -0.000) 9.806 6.315 ( -2.018 3.496 -0.000) 4.036 6.958 ( -2.966 5.137 0.000) 5.932 7.100 ( 0.844 -1.461 -0.000) 1.687 7.420 ( -0.768 1.330 0.000) 1.536 7.735 ( 2.507 -4.343 0.000) 5.014 8.042 ( 11.017 -19.082 0.000) 22.034 11.095 ( -3.663 6.344 0.000) 7.325 11.363 ( 1.344 -2.327 0.000) 2.687 11.624 ( 6.435 -11.145 0.000) 12.869 15.074 ( -3.244 5.618 0.000) 6.487 16.313 ( -2.260 3.914 0.000) 4.519 16.571 ( 4.077 -7.061 0.000) 8.153 19.137 ( -1.747 3.025 0.000) 3.493 19.282 ( 1.439 -2.492 0.000) 2.877 39.186 ( 0.416 -0.721 0.000) 0.833 61.676 ( 0.895 -1.551 0.000) 1.791 ======================= Grid point 989 (162/162) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.350 ( 5.203 9.012 0.000) 10.406 4.558 ( -4.016 -6.956 0.000) 8.032 5.966 ( 9.310 16.126 -0.000) 18.620 6.219 ( 2.956 5.120 0.000) 5.912 6.280 ( -0.651 -1.127 0.000) 1.302 6.384 ( 1.553 2.689 0.000) 3.105 7.032 ( 4.023 6.968 0.000) 8.046 7.064 ( 0.421 0.729 -0.000) 0.842 7.438 ( -2.808 -4.864 0.000) 5.616 7.750 ( -4.397 -7.616 -0.000) 8.795 7.754 ( -2.466 -4.272 0.000) 4.933 11.189 ( 5.710 9.890 0.000) 11.420 11.340 ( -1.258 -2.179 0.000) 2.516 11.482 ( -7.215 -12.497 0.000) 14.430 15.132 ( 1.978 3.425 0.000) 3.955 16.383 ( 0.789 1.367 0.000) 1.579 16.469 ( -2.131 -3.691 0.000) 4.262 19.178 ( 1.558 2.698 0.000) 3.115 19.246 ( -1.331 -2.305 0.000) 2.661 39.178 ( -0.166 -0.287 0.000) 0.331 61.661 ( -0.944 -1.635 0.000) 1.887 =================== 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 3/32256 10.0 2188.706 2188.706 222.462 -0.000 -0.000 0.000 3/32256 20.0 1283.283 1283.283 347.570 0.000 -0.000 0.000 3/32256 30.0 654.265 654.265 241.742 0.000 -0.000 0.000 3/32256 40.0 319.027 319.027 130.606 0.000 -0.000 0.000 3/32256 50.0 181.196 181.196 76.307 0.000 -0.000 0.000 3/32256 60.0 119.552 119.552 50.667 0.000 -0.000 0.000 3/32256 70.0 87.370 87.370 37.049 0.000 -0.000 0.000 3/32256 80.0 68.225 68.225 28.916 0.000 -0.000 0.000 3/32256 90.0 55.702 55.702 23.601 0.000 -0.000 0.000 3/32256 100.0 46.955 46.955 19.889 0.000 -0.000 0.000 3/32256 110.0 40.601 40.601 17.165 0.000 -0.000 0.000 3/32256 120.0 35.984 35.984 15.089 0.000 -0.000 0.000 3/32256 130.0 32.903 32.903 13.460 0.000 -0.000 0.000 3/32256 140.0 31.518 31.518 12.149 0.000 -0.000 0.000 3/32256 150.0 32.293 32.293 11.073 0.000 -0.000 0.000 3/32256 160.0 35.949 35.949 10.175 0.000 -0.000 0.000 3/32256 170.0 43.395 43.395 9.414 0.000 -0.000 0.000 3/32256 180.0 55.657 55.657 8.762 0.000 -0.000 0.000 3/32256 190.0 73.787 73.787 8.197 0.000 -0.000 0.000 3/32256 200.0 98.792 98.792 7.703 0.000 -0.000 0.000 3/32256 210.0 131.570 131.570 7.267 0.000 -0.000 0.000 3/32256 220.0 172.857 172.857 6.879 0.000 -0.000 0.000 3/32256 230.0 223.205 223.205 6.532 0.000 -0.000 0.000 3/32256 240.0 282.964 282.964 6.220 0.000 -0.000 0.000 3/32256 250.0 352.283 352.283 5.937 0.000 -0.000 0.000 3/32256 260.0 431.125 431.125 5.680 0.000 -0.000 0.000 3/32256 270.0 519.283 519.283 5.446 0.000 -0.000 0.000 3/32256 280.0 616.408 616.408 5.231 0.000 -0.000 0.000 3/32256 290.0 722.028 722.028 5.033 0.000 -0.000 0.000 3/32256 300.0 835.579 835.579 4.850 0.000 -0.000 0.000 3/32256 310.0 956.431 956.431 4.681 0.000 -0.000 0.000 3/32256 320.0 1083.904 1083.904 4.524 0.000 -0.000 0.000 3/32256 330.0 1217.294 1217.294 4.378 0.000 -0.000 0.000 3/32256 340.0 1355.888 1355.888 4.242 0.000 -0.000 0.000 3/32256 350.0 1498.979 1498.979 4.115 0.000 -0.000 0.000 3/32256 360.0 1645.875 1645.875 3.996 0.000 -0.000 0.000 3/32256 370.0 1795.910 1795.910 3.885 0.000 -0.000 0.000 3/32256 380.0 1948.452 1948.452 3.780 0.000 -0.000 0.000 3/32256 390.0 2102.904 2102.904 3.682 0.000 -0.000 0.000 3/32256 400.0 2258.711 2258.711 3.589 0.000 -0.000 0.000 3/32256 410.0 2415.359 2415.359 3.502 0.000 -0.000 0.000 3/32256 420.0 2572.376 2572.376 3.420 0.000 -0.000 0.000 3/32256 430.0 2729.333 2729.333 3.342 0.000 -0.000 0.000 3/32256 440.0 2885.843 2885.843 3.269 0.000 -0.000 0.000 3/32256 450.0 3041.558 3041.558 3.199 0.000 -0.000 0.000 3/32256 460.0 3196.167 3196.167 3.134 0.000 -0.000 0.000 3/32256 470.0 3349.396 3349.396 3.071 0.000 -0.000 0.000 3/32256 480.0 3501.005 3501.005 3.012 0.000 -0.000 0.000 3/32256 490.0 3650.785 3650.785 2.956 0.000 -0.000 0.000 3/32256 500.0 3798.554 3798.554 2.903 0.000 -0.000 0.000 3/32256 510.0 3944.159 3944.159 2.852 0.000 -0.000 0.000 3/32256 520.0 4087.471 4087.471 2.804 0.000 -0.000 0.000 3/32256 530.0 4228.380 4228.380 2.758 0.000 -0.000 0.000 3/32256 540.0 4366.801 4366.801 2.714 0.000 -0.000 0.000 3/32256 550.0 4502.662 4502.662 2.672 0.000 -0.000 0.000 3/32256 560.0 4635.911 4635.911 2.632 0.000 -0.000 0.000 3/32256 570.0 4766.509 4766.509 2.594 0.000 -0.000 0.000 3/32256 580.0 4894.428 4894.428 2.557 0.000 -0.000 0.000 3/32256 590.0 5019.656 5019.656 2.522 0.000 -0.000 0.000 3/32256 600.0 5142.186 5142.186 2.489 0.000 -0.000 0.000 3/32256 610.0 5262.023 5262.023 2.456 0.000 -0.000 0.000 3/32256 620.0 5379.180 5379.180 2.426 0.000 -0.000 0.000 3/32256 630.0 5493.675 5493.675 2.396 0.000 -0.000 0.000 3/32256 640.0 5605.533 5605.533 2.368 0.000 -0.000 0.000 3/32256 650.0 5714.783 5714.783 2.340 0.000 -0.000 0.000 3/32256 660.0 5821.461 5821.461 2.314 0.000 -0.000 0.000 3/32256 670.0 5925.603 5925.603 2.289 0.000 -0.000 0.000 3/32256 680.0 6027.250 6027.250 2.264 0.000 -0.000 0.000 3/32256 690.0 6126.447 6126.447 2.241 0.000 -0.000 0.000 3/32256 700.0 6223.237 6223.237 2.218 0.000 -0.000 0.000 3/32256 710.0 6317.669 6317.669 2.196 0.000 -0.000 0.000 3/32256 720.0 6409.790 6409.790 2.175 0.000 -0.000 0.000 3/32256 730.0 6499.650 6499.650 2.154 0.000 -0.000 0.000 3/32256 740.0 6587.298 6587.298 2.134 0.000 -0.000 0.000 3/32256 750.0 6672.786 6672.786 2.115 -0.000 -0.000 0.000 3/32256 760.0 6756.162 6756.162 2.096 -0.000 -0.000 0.000 3/32256 770.0 6837.479 6837.479 2.078 -0.000 -0.000 0.000 3/32256 780.0 6916.786 6916.786 2.061 -0.000 -0.000 0.000 3/32256 790.0 6994.132 6994.132 2.044 -0.000 -0.000 0.000 3/32256 800.0 7069.568 7069.568 2.027 -0.000 -0.000 0.000 3/32256 810.0 7143.142 7143.142 2.011 -0.000 -0.000 0.000 3/32256 820.0 7214.903 7214.903 1.995 -0.000 -0.000 0.000 3/32256 830.0 7284.897 7284.897 1.980 -0.000 -0.000 0.000 3/32256 840.0 7353.172 7353.172 1.965 -0.000 -0.000 0.000 3/32256 850.0 7419.774 7419.774 1.950 -0.000 -0.000 0.000 3/32256 860.0 7484.747 7484.747 1.936 -0.000 -0.000 0.000 3/32256 870.0 7548.135 7548.135 1.922 -0.000 -0.000 0.000 3/32256 880.0 7609.981 7609.981 1.909 -0.000 -0.000 0.000 3/32256 890.0 7670.329 7670.329 1.895 -0.000 -0.000 0.000 3/32256 900.0 7729.217 7729.217 1.883 -0.000 -0.000 0.000 3/32256 910.0 7786.688 7786.688 1.870 -0.000 -0.000 0.000 3/32256 920.0 7842.779 7842.779 1.858 -0.000 -0.000 0.000 3/32256 930.0 7897.529 7897.529 1.845 -0.000 -0.000 0.000 3/32256 940.0 7950.975 7950.975 1.834 -0.000 -0.000 0.000 3/32256 950.0 8003.153 8003.153 1.822 -0.000 -0.000 0.000 3/32256 960.0 8054.098 8054.098 1.810 -0.000 -0.000 0.000 3/32256 970.0 8103.845 8103.845 1.799 -0.000 -0.000 0.000 3/32256 980.0 8152.426 8152.426 1.788 -0.000 -0.000 0.000 3/32256 990.0 8199.874 8199.874 1.778 -0.000 -0.000 0.000 3/32256 1000.0 8246.221 8246.221 1.767 -0.000 -0.000 0.000 3/32256 Thermal conductivity related properties were written into "kappa-m16166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:48:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|