----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:14:19]------------------------- 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: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.912636050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.912636050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.558717529999999 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 *3 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 *5 Se 0.00000000000000 0.50000000000000 0.17793763525112 78.960 6 Se 0.50000000000000 0.00000000000000 0.82206236474888 78.960 *7 Sm 0.00000000000000 0.50000000000000 0.63680321429946 150.360 8 Sm 0.50000000000000 0.00000000000000 0.36319678570054 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.912636050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.912636050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.558717529999999 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 2 *3 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 3 4 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 4 *5 Se 0.00000000000000 0.50000000000000 0.17793763525112 78.960 > 5 6 Se 0.50000000000000 0.00000000000000 0.82206236474888 78.960 > 6 *7 Sm 0.00000000000000 0.50000000000000 0.63680321429946 150.360 > 7 8 Sm 0.50000000000000 0.00000000000000 0.36319678570054 150.360 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.737908150000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.737908150000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.117435059999998 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 2 20 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 2 21 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 2 22 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 2 23 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 2 24 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 2 25 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 2 26 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 2 27 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 2 28 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 2 29 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 2 30 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 2 31 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 2 33 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 2 34 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 2 35 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 2 36 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 2 *37 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 3 38 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 3 39 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 3 40 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 3 41 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 3 42 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 3 43 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 3 44 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 3 45 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 3 46 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 3 47 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 3 48 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 3 49 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 3 50 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 3 51 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 3 52 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 3 53 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 3 54 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 3 55 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 4 56 Cu 0.33333333333333 0.00000000000000 0.00000000000000 63.546 > 4 57 Cu 0.66666666666667 0.00000000000000 0.00000000000000 63.546 > 4 58 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 4 59 Cu 0.33333333333333 0.33333333333333 0.00000000000000 63.546 > 4 60 Cu 0.66666666666667 0.33333333333333 0.00000000000000 63.546 > 4 61 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 4 62 Cu 0.33333333333333 0.66666666666667 0.00000000000000 63.546 > 4 63 Cu 0.66666666666667 0.66666666666667 0.00000000000000 63.546 > 4 64 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 4 65 Cu 0.33333333333333 0.00000000000000 0.50000000000000 63.546 > 4 66 Cu 0.66666666666667 0.00000000000000 0.50000000000000 63.546 > 4 67 Cu 0.00000000000000 0.33333333333333 0.50000000000000 63.546 > 4 68 Cu 0.33333333333333 0.33333333333333 0.50000000000000 63.546 > 4 69 Cu 0.66666666666667 0.33333333333333 0.50000000000000 63.546 > 4 70 Cu 0.00000000000000 0.66666666666667 0.50000000000000 63.546 > 4 71 Cu 0.33333333333333 0.66666666666667 0.50000000000000 63.546 > 4 72 Cu 0.66666666666667 0.66666666666667 0.50000000000000 63.546 > 4 *73 Se 0.00000000000000 0.16666666666667 0.08896881762556 78.960 > 5 74 Se 0.33333333333333 0.16666666666667 0.08896881762556 78.960 > 5 75 Se 0.66666666666667 0.16666666666667 0.08896881762556 78.960 > 5 76 Se 0.00000000000000 0.50000000000000 0.08896881762556 78.960 > 5 77 Se 0.33333333333333 0.50000000000000 0.08896881762556 78.960 > 5 78 Se 0.66666666666667 0.50000000000000 0.08896881762556 78.960 > 5 79 Se 0.00000000000000 0.83333333333333 0.08896881762556 78.960 > 5 80 Se 0.33333333333333 0.83333333333333 0.08896881762556 78.960 > 5 81 Se 0.66666666666667 0.83333333333333 0.08896881762556 78.960 > 5 82 Se 0.00000000000000 0.16666666666667 0.58896881762556 78.960 > 5 83 Se 0.33333333333333 0.16666666666667 0.58896881762556 78.960 > 5 84 Se 0.66666666666667 0.16666666666667 0.58896881762556 78.960 > 5 85 Se 0.00000000000000 0.50000000000000 0.58896881762556 78.960 > 5 86 Se 0.33333333333333 0.50000000000000 0.58896881762556 78.960 > 5 87 Se 0.66666666666667 0.50000000000000 0.58896881762556 78.960 > 5 88 Se 0.00000000000000 0.83333333333333 0.58896881762556 78.960 > 5 89 Se 0.33333333333333 0.83333333333333 0.58896881762556 78.960 > 5 90 Se 0.66666666666667 0.83333333333333 0.58896881762556 78.960 > 5 91 Se 0.16666666666667 0.00000000000000 0.41103118237444 78.960 > 6 92 Se 0.50000000000000 0.00000000000000 0.41103118237444 78.960 > 6 93 Se 0.83333333333333 0.00000000000000 0.41103118237444 78.960 > 6 94 Se 0.16666666666667 0.33333333333333 0.41103118237444 78.960 > 6 95 Se 0.50000000000000 0.33333333333333 0.41103118237444 78.960 > 6 96 Se 0.83333333333333 0.33333333333333 0.41103118237444 78.960 > 6 97 Se 0.16666666666667 0.66666666666667 0.41103118237444 78.960 > 6 98 Se 0.50000000000000 0.66666666666667 0.41103118237444 78.960 > 6 99 Se 0.83333333333333 0.66666666666667 0.41103118237444 78.960 > 6 100 Se 0.16666666666667 0.00000000000000 0.91103118237444 78.960 > 6 101 Se 0.50000000000000 0.00000000000000 0.91103118237444 78.960 > 6 102 Se 0.83333333333333 0.00000000000000 0.91103118237444 78.960 > 6 103 Se 0.16666666666667 0.33333333333333 0.91103118237444 78.960 > 6 104 Se 0.50000000000000 0.33333333333333 0.91103118237444 78.960 > 6 105 Se 0.83333333333333 0.33333333333333 0.91103118237444 78.960 > 6 106 Se 0.16666666666667 0.66666666666667 0.91103118237444 78.960 > 6 107 Se 0.50000000000000 0.66666666666667 0.91103118237444 78.960 > 6 108 Se 0.83333333333333 0.66666666666667 0.91103118237444 78.960 > 6 *109 Sm 0.00000000000000 0.16666666666667 0.31840160714973 150.360 > 7 110 Sm 0.33333333333333 0.16666666666667 0.31840160714973 150.360 > 7 111 Sm 0.66666666666667 0.16666666666667 0.31840160714973 150.360 > 7 112 Sm 0.00000000000000 0.50000000000000 0.31840160714973 150.360 > 7 113 Sm 0.33333333333333 0.50000000000000 0.31840160714973 150.360 > 7 114 Sm 0.66666666666667 0.50000000000000 0.31840160714973 150.360 > 7 115 Sm 0.00000000000000 0.83333333333333 0.31840160714973 150.360 > 7 116 Sm 0.33333333333333 0.83333333333333 0.31840160714973 150.360 > 7 117 Sm 0.66666666666667 0.83333333333333 0.31840160714973 150.360 > 7 118 Sm 0.00000000000000 0.16666666666667 0.81840160714973 150.360 > 7 119 Sm 0.33333333333333 0.16666666666667 0.81840160714973 150.360 > 7 120 Sm 0.66666666666667 0.16666666666667 0.81840160714973 150.360 > 7 121 Sm 0.00000000000000 0.50000000000000 0.81840160714973 150.360 > 7 122 Sm 0.33333333333333 0.50000000000000 0.81840160714973 150.360 > 7 123 Sm 0.66666666666667 0.50000000000000 0.81840160714973 150.360 > 7 124 Sm 0.00000000000000 0.83333333333333 0.81840160714973 150.360 > 7 125 Sm 0.33333333333333 0.83333333333333 0.81840160714973 150.360 > 7 126 Sm 0.66666666666667 0.83333333333333 0.81840160714973 150.360 > 7 127 Sm 0.16666666666667 0.00000000000000 0.18159839285027 150.360 > 8 128 Sm 0.50000000000000 0.00000000000000 0.18159839285027 150.360 > 8 129 Sm 0.83333333333333 0.00000000000000 0.18159839285027 150.360 > 8 130 Sm 0.16666666666667 0.33333333333333 0.18159839285027 150.360 > 8 131 Sm 0.50000000000000 0.33333333333333 0.18159839285027 150.360 > 8 132 Sm 0.83333333333333 0.33333333333333 0.18159839285027 150.360 > 8 133 Sm 0.16666666666667 0.66666666666667 0.18159839285027 150.360 > 8 134 Sm 0.50000000000000 0.66666666666667 0.18159839285027 150.360 > 8 135 Sm 0.83333333333333 0.66666666666667 0.18159839285027 150.360 > 8 136 Sm 0.16666666666667 0.00000000000000 0.68159839285027 150.360 > 8 137 Sm 0.50000000000000 0.00000000000000 0.68159839285027 150.360 > 8 138 Sm 0.83333333333333 0.00000000000000 0.68159839285027 150.360 > 8 139 Sm 0.16666666666667 0.33333333333333 0.68159839285027 150.360 > 8 140 Sm 0.50000000000000 0.33333333333333 0.68159839285027 150.360 > 8 141 Sm 0.83333333333333 0.33333333333333 0.68159839285027 150.360 > 8 142 Sm 0.16666666666667 0.66666666666667 0.68159839285027 150.360 > 8 143 Sm 0.50000000000000 0.66666666666667 0.68159839285027 150.360 > 8 144 Sm 0.83333333333333 0.66666666666667 0.68159839285027 150.360 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5884096 0.0000000 0.0000000 0.0000000 9.5884096 0.0000000 0.0000000 0.0000000 7.3782876 -------------------------- Born effective charges -------------------------- 1 O -3.0566013 0.0000000 0.0000000 0.0000000 -3.0566013 0.0000000 0.0000000 0.0000000 -3.5333253 2 O -3.0566013 0.0000000 0.0000000 0.0000000 -3.0566013 0.0000000 0.0000000 0.0000000 -3.5333253 3 Cu 1.1594566 0.0000000 0.0000000 0.0000000 1.1594566 0.0000000 0.0000000 0.0000000 0.5044607 4 Cu 1.1594566 0.0000000 0.0000000 0.0000000 1.1594566 0.0000000 0.0000000 0.0000000 0.5044607 5 Se -2.7260897 0.0000000 0.0000000 0.0000000 -2.7260897 0.0000000 0.0000000 0.0000000 -1.6490869 6 Se -2.7260897 0.0000000 0.0000000 0.0000000 -2.7260897 0.0000000 0.0000000 0.0000000 -1.6490869 7 Sm 4.6232345 0.0000000 0.0000000 0.0000000 4.6232345 0.0000000 0.0000000 0.0000000 4.6779515 8 Sm 4.6232345 0.0000000 0.0000000 0.0000000 4.6232345 0.0000000 0.0000000 0.0000000 4.6779515 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 436 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (428, 420), data: False |-- (40, 40), data: True |-- (100, 96), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.361 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.372 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 436 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (428, 420), data: False |-- (40, 40), data: True |-- (100, 96), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:14:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:14:24]------------------------- 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: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.912636050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.912636050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.558717529999999 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 3 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 5 Se 0.00000000000000 0.50000000000000 0.17793763525112 78.960 6 Se 0.50000000000000 0.00000000000000 0.82206236474888 78.960 7 Sm 0.00000000000000 0.50000000000000 0.63680321429946 150.360 8 Sm 0.50000000000000 0.00000000000000 0.36319678570054 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.737908150000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.737908150000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.117435059999998 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 19 37 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 37 38 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 37 39 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 37 40 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 37 41 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 37 42 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 37 43 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 37 44 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 37 45 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 37 46 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 37 47 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 37 48 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 37 49 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 37 50 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 37 51 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 37 52 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 37 53 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 37 54 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 37 55 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 55 56 Cu 0.33333333333333 0.00000000000000 0.00000000000000 63.546 > 55 57 Cu 0.66666666666667 0.00000000000000 0.00000000000000 63.546 > 55 58 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 55 59 Cu 0.33333333333333 0.33333333333333 0.00000000000000 63.546 > 55 60 Cu 0.66666666666667 0.33333333333333 0.00000000000000 63.546 > 55 61 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 55 62 Cu 0.33333333333333 0.66666666666667 0.00000000000000 63.546 > 55 63 Cu 0.66666666666667 0.66666666666667 0.00000000000000 63.546 > 55 64 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 55 65 Cu 0.33333333333333 0.00000000000000 0.50000000000000 63.546 > 55 66 Cu 0.66666666666667 0.00000000000000 0.50000000000000 63.546 > 55 67 Cu 0.00000000000000 0.33333333333333 0.50000000000000 63.546 > 55 68 Cu 0.33333333333333 0.33333333333333 0.50000000000000 63.546 > 55 69 Cu 0.66666666666667 0.33333333333333 0.50000000000000 63.546 > 55 70 Cu 0.00000000000000 0.66666666666667 0.50000000000000 63.546 > 55 71 Cu 0.33333333333333 0.66666666666667 0.50000000000000 63.546 > 55 72 Cu 0.66666666666667 0.66666666666667 0.50000000000000 63.546 > 55 73 Se 0.00000000000000 0.16666666666667 0.08896881762556 78.960 > 73 74 Se 0.33333333333333 0.16666666666667 0.08896881762556 78.960 > 73 75 Se 0.66666666666667 0.16666666666667 0.08896881762556 78.960 > 73 76 Se 0.00000000000000 0.50000000000000 0.08896881762556 78.960 > 73 77 Se 0.33333333333333 0.50000000000000 0.08896881762556 78.960 > 73 78 Se 0.66666666666667 0.50000000000000 0.08896881762556 78.960 > 73 79 Se 0.00000000000000 0.83333333333333 0.08896881762556 78.960 > 73 80 Se 0.33333333333333 0.83333333333333 0.08896881762556 78.960 > 73 81 Se 0.66666666666667 0.83333333333333 0.08896881762556 78.960 > 73 82 Se 0.00000000000000 0.16666666666667 0.58896881762556 78.960 > 73 83 Se 0.33333333333333 0.16666666666667 0.58896881762556 78.960 > 73 84 Se 0.66666666666667 0.16666666666667 0.58896881762556 78.960 > 73 85 Se 0.00000000000000 0.50000000000000 0.58896881762556 78.960 > 73 86 Se 0.33333333333333 0.50000000000000 0.58896881762556 78.960 > 73 87 Se 0.66666666666667 0.50000000000000 0.58896881762556 78.960 > 73 88 Se 0.00000000000000 0.83333333333333 0.58896881762556 78.960 > 73 89 Se 0.33333333333333 0.83333333333333 0.58896881762556 78.960 > 73 90 Se 0.66666666666667 0.83333333333333 0.58896881762556 78.960 > 73 91 Se 0.16666666666667 0.00000000000000 0.41103118237444 78.960 > 91 92 Se 0.50000000000000 0.00000000000000 0.41103118237444 78.960 > 91 93 Se 0.83333333333333 0.00000000000000 0.41103118237444 78.960 > 91 94 Se 0.16666666666667 0.33333333333333 0.41103118237444 78.960 > 91 95 Se 0.50000000000000 0.33333333333333 0.41103118237444 78.960 > 91 96 Se 0.83333333333333 0.33333333333333 0.41103118237444 78.960 > 91 97 Se 0.16666666666667 0.66666666666667 0.41103118237444 78.960 > 91 98 Se 0.50000000000000 0.66666666666667 0.41103118237444 78.960 > 91 99 Se 0.83333333333333 0.66666666666667 0.41103118237444 78.960 > 91 100 Se 0.16666666666667 0.00000000000000 0.91103118237444 78.960 > 91 101 Se 0.50000000000000 0.00000000000000 0.91103118237444 78.960 > 91 102 Se 0.83333333333333 0.00000000000000 0.91103118237444 78.960 > 91 103 Se 0.16666666666667 0.33333333333333 0.91103118237444 78.960 > 91 104 Se 0.50000000000000 0.33333333333333 0.91103118237444 78.960 > 91 105 Se 0.83333333333333 0.33333333333333 0.91103118237444 78.960 > 91 106 Se 0.16666666666667 0.66666666666667 0.91103118237444 78.960 > 91 107 Se 0.50000000000000 0.66666666666667 0.91103118237444 78.960 > 91 108 Se 0.83333333333333 0.66666666666667 0.91103118237444 78.960 > 91 109 Sm 0.00000000000000 0.16666666666667 0.31840160714973 150.360 > 109 110 Sm 0.33333333333333 0.16666666666667 0.31840160714973 150.360 > 109 111 Sm 0.66666666666667 0.16666666666667 0.31840160714973 150.360 > 109 112 Sm 0.00000000000000 0.50000000000000 0.31840160714973 150.360 > 109 113 Sm 0.33333333333333 0.50000000000000 0.31840160714973 150.360 > 109 114 Sm 0.66666666666667 0.50000000000000 0.31840160714973 150.360 > 109 115 Sm 0.00000000000000 0.83333333333333 0.31840160714973 150.360 > 109 116 Sm 0.33333333333333 0.83333333333333 0.31840160714973 150.360 > 109 117 Sm 0.66666666666667 0.83333333333333 0.31840160714973 150.360 > 109 118 Sm 0.00000000000000 0.16666666666667 0.81840160714973 150.360 > 109 119 Sm 0.33333333333333 0.16666666666667 0.81840160714973 150.360 > 109 120 Sm 0.66666666666667 0.16666666666667 0.81840160714973 150.360 > 109 121 Sm 0.00000000000000 0.50000000000000 0.81840160714973 150.360 > 109 122 Sm 0.33333333333333 0.50000000000000 0.81840160714973 150.360 > 109 123 Sm 0.66666666666667 0.50000000000000 0.81840160714973 150.360 > 109 124 Sm 0.00000000000000 0.83333333333333 0.81840160714973 150.360 > 109 125 Sm 0.33333333333333 0.83333333333333 0.81840160714973 150.360 > 109 126 Sm 0.66666666666667 0.83333333333333 0.81840160714973 150.360 > 109 127 Sm 0.16666666666667 0.00000000000000 0.18159839285027 150.360 > 127 128 Sm 0.50000000000000 0.00000000000000 0.18159839285027 150.360 > 127 129 Sm 0.83333333333333 0.00000000000000 0.18159839285027 150.360 > 127 130 Sm 0.16666666666667 0.33333333333333 0.18159839285027 150.360 > 127 131 Sm 0.50000000000000 0.33333333333333 0.18159839285027 150.360 > 127 132 Sm 0.83333333333333 0.33333333333333 0.18159839285027 150.360 > 127 133 Sm 0.16666666666667 0.66666666666667 0.18159839285027 150.360 > 127 134 Sm 0.50000000000000 0.66666666666667 0.18159839285027 150.360 > 127 135 Sm 0.83333333333333 0.66666666666667 0.18159839285027 150.360 > 127 136 Sm 0.16666666666667 0.00000000000000 0.68159839285027 150.360 > 127 137 Sm 0.50000000000000 0.00000000000000 0.68159839285027 150.360 > 127 138 Sm 0.83333333333333 0.00000000000000 0.68159839285027 150.360 > 127 139 Sm 0.16666666666667 0.33333333333333 0.68159839285027 150.360 > 127 140 Sm 0.50000000000000 0.33333333333333 0.68159839285027 150.360 > 127 141 Sm 0.83333333333333 0.33333333333333 0.68159839285027 150.360 > 127 142 Sm 0.16666666666667 0.66666666666667 0.68159839285027 150.360 > 127 143 Sm 0.50000000000000 0.66666666666667 0.68159839285027 150.360 > 127 144 Sm 0.83333333333333 0.66666666666667 0.68159839285027 150.360 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5884096 0.0000000 0.0000000 0.0000000 9.5884096 0.0000000 0.0000000 0.0000000 7.3782876 -------------------------- Born effective charges -------------------------- 1 O -3.0566013 0.0000000 0.0000000 0.0000000 -3.0566013 0.0000000 0.0000000 0.0000000 -3.5333253 2 O -3.0566013 0.0000000 0.0000000 0.0000000 -3.0566013 0.0000000 0.0000000 0.0000000 -3.5333253 3 Cu 1.1594566 0.0000000 0.0000000 0.0000000 1.1594566 0.0000000 0.0000000 0.0000000 0.5044607 4 Cu 1.1594566 0.0000000 0.0000000 0.0000000 1.1594566 0.0000000 0.0000000 0.0000000 0.5044607 5 Se -2.7260897 0.0000000 0.0000000 0.0000000 -2.7260897 0.0000000 0.0000000 0.0000000 -1.6490869 6 Se -2.7260897 0.0000000 0.0000000 0.0000000 -2.7260897 0.0000000 0.0000000 0.0000000 -1.6490869 7 Sm 4.6232345 0.0000000 0.0000000 0.0000000 4.6232345 0.0000000 0.0000000 0.0000000 4.6779515 8 Sm 4.6232345 0.0000000 0.0000000 0.0000000 4.6232345 0.0000000 0.0000000 0.0000000 4.6779515 ---------------------------------------------------------------------------- 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[ 109, 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 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:14:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:14:34]------------------------- 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: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.912636050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.912636050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.558717529999999 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 3 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 5 Se 0.00000000000000 0.50000000000000 0.17793763525112 78.960 6 Se 0.50000000000000 0.00000000000000 0.82206236474888 78.960 7 Sm 0.00000000000000 0.50000000000000 0.63680321429946 150.360 8 Sm 0.50000000000000 0.00000000000000 0.36319678570054 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.737908150000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.737908150000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.117435059999998 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 19 37 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 37 38 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 37 39 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 37 40 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 37 41 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 37 42 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 37 43 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 37 44 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 37 45 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 37 46 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 37 47 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 37 48 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 37 49 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 37 50 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 37 51 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 37 52 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 37 53 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 37 54 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 37 55 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 55 56 Cu 0.33333333333333 0.00000000000000 0.00000000000000 63.546 > 55 57 Cu 0.66666666666667 0.00000000000000 0.00000000000000 63.546 > 55 58 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 55 59 Cu 0.33333333333333 0.33333333333333 0.00000000000000 63.546 > 55 60 Cu 0.66666666666667 0.33333333333333 0.00000000000000 63.546 > 55 61 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 55 62 Cu 0.33333333333333 0.66666666666667 0.00000000000000 63.546 > 55 63 Cu 0.66666666666667 0.66666666666667 0.00000000000000 63.546 > 55 64 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 55 65 Cu 0.33333333333333 0.00000000000000 0.50000000000000 63.546 > 55 66 Cu 0.66666666666667 0.00000000000000 0.50000000000000 63.546 > 55 67 Cu 0.00000000000000 0.33333333333333 0.50000000000000 63.546 > 55 68 Cu 0.33333333333333 0.33333333333333 0.50000000000000 63.546 > 55 69 Cu 0.66666666666667 0.33333333333333 0.50000000000000 63.546 > 55 70 Cu 0.00000000000000 0.66666666666667 0.50000000000000 63.546 > 55 71 Cu 0.33333333333333 0.66666666666667 0.50000000000000 63.546 > 55 72 Cu 0.66666666666667 0.66666666666667 0.50000000000000 63.546 > 55 73 Se 0.00000000000000 0.16666666666667 0.08896881762556 78.960 > 73 74 Se 0.33333333333333 0.16666666666667 0.08896881762556 78.960 > 73 75 Se 0.66666666666667 0.16666666666667 0.08896881762556 78.960 > 73 76 Se 0.00000000000000 0.50000000000000 0.08896881762556 78.960 > 73 77 Se 0.33333333333333 0.50000000000000 0.08896881762556 78.960 > 73 78 Se 0.66666666666667 0.50000000000000 0.08896881762556 78.960 > 73 79 Se 0.00000000000000 0.83333333333333 0.08896881762556 78.960 > 73 80 Se 0.33333333333333 0.83333333333333 0.08896881762556 78.960 > 73 81 Se 0.66666666666667 0.83333333333333 0.08896881762556 78.960 > 73 82 Se 0.00000000000000 0.16666666666667 0.58896881762556 78.960 > 73 83 Se 0.33333333333333 0.16666666666667 0.58896881762556 78.960 > 73 84 Se 0.66666666666667 0.16666666666667 0.58896881762556 78.960 > 73 85 Se 0.00000000000000 0.50000000000000 0.58896881762556 78.960 > 73 86 Se 0.33333333333333 0.50000000000000 0.58896881762556 78.960 > 73 87 Se 0.66666666666667 0.50000000000000 0.58896881762556 78.960 > 73 88 Se 0.00000000000000 0.83333333333333 0.58896881762556 78.960 > 73 89 Se 0.33333333333333 0.83333333333333 0.58896881762556 78.960 > 73 90 Se 0.66666666666667 0.83333333333333 0.58896881762556 78.960 > 73 91 Se 0.16666666666667 0.00000000000000 0.41103118237444 78.960 > 91 92 Se 0.50000000000000 0.00000000000000 0.41103118237444 78.960 > 91 93 Se 0.83333333333333 0.00000000000000 0.41103118237444 78.960 > 91 94 Se 0.16666666666667 0.33333333333333 0.41103118237444 78.960 > 91 95 Se 0.50000000000000 0.33333333333333 0.41103118237444 78.960 > 91 96 Se 0.83333333333333 0.33333333333333 0.41103118237444 78.960 > 91 97 Se 0.16666666666667 0.66666666666667 0.41103118237444 78.960 > 91 98 Se 0.50000000000000 0.66666666666667 0.41103118237444 78.960 > 91 99 Se 0.83333333333333 0.66666666666667 0.41103118237444 78.960 > 91 100 Se 0.16666666666667 0.00000000000000 0.91103118237444 78.960 > 91 101 Se 0.50000000000000 0.00000000000000 0.91103118237444 78.960 > 91 102 Se 0.83333333333333 0.00000000000000 0.91103118237444 78.960 > 91 103 Se 0.16666666666667 0.33333333333333 0.91103118237444 78.960 > 91 104 Se 0.50000000000000 0.33333333333333 0.91103118237444 78.960 > 91 105 Se 0.83333333333333 0.33333333333333 0.91103118237444 78.960 > 91 106 Se 0.16666666666667 0.66666666666667 0.91103118237444 78.960 > 91 107 Se 0.50000000000000 0.66666666666667 0.91103118237444 78.960 > 91 108 Se 0.83333333333333 0.66666666666667 0.91103118237444 78.960 > 91 109 Sm 0.00000000000000 0.16666666666667 0.31840160714973 150.360 > 109 110 Sm 0.33333333333333 0.16666666666667 0.31840160714973 150.360 > 109 111 Sm 0.66666666666667 0.16666666666667 0.31840160714973 150.360 > 109 112 Sm 0.00000000000000 0.50000000000000 0.31840160714973 150.360 > 109 113 Sm 0.33333333333333 0.50000000000000 0.31840160714973 150.360 > 109 114 Sm 0.66666666666667 0.50000000000000 0.31840160714973 150.360 > 109 115 Sm 0.00000000000000 0.83333333333333 0.31840160714973 150.360 > 109 116 Sm 0.33333333333333 0.83333333333333 0.31840160714973 150.360 > 109 117 Sm 0.66666666666667 0.83333333333333 0.31840160714973 150.360 > 109 118 Sm 0.00000000000000 0.16666666666667 0.81840160714973 150.360 > 109 119 Sm 0.33333333333333 0.16666666666667 0.81840160714973 150.360 > 109 120 Sm 0.66666666666667 0.16666666666667 0.81840160714973 150.360 > 109 121 Sm 0.00000000000000 0.50000000000000 0.81840160714973 150.360 > 109 122 Sm 0.33333333333333 0.50000000000000 0.81840160714973 150.360 > 109 123 Sm 0.66666666666667 0.50000000000000 0.81840160714973 150.360 > 109 124 Sm 0.00000000000000 0.83333333333333 0.81840160714973 150.360 > 109 125 Sm 0.33333333333333 0.83333333333333 0.81840160714973 150.360 > 109 126 Sm 0.66666666666667 0.83333333333333 0.81840160714973 150.360 > 109 127 Sm 0.16666666666667 0.00000000000000 0.18159839285027 150.360 > 127 128 Sm 0.50000000000000 0.00000000000000 0.18159839285027 150.360 > 127 129 Sm 0.83333333333333 0.00000000000000 0.18159839285027 150.360 > 127 130 Sm 0.16666666666667 0.33333333333333 0.18159839285027 150.360 > 127 131 Sm 0.50000000000000 0.33333333333333 0.18159839285027 150.360 > 127 132 Sm 0.83333333333333 0.33333333333333 0.18159839285027 150.360 > 127 133 Sm 0.16666666666667 0.66666666666667 0.18159839285027 150.360 > 127 134 Sm 0.50000000000000 0.66666666666667 0.18159839285027 150.360 > 127 135 Sm 0.83333333333333 0.66666666666667 0.18159839285027 150.360 > 127 136 Sm 0.16666666666667 0.00000000000000 0.68159839285027 150.360 > 127 137 Sm 0.50000000000000 0.00000000000000 0.68159839285027 150.360 > 127 138 Sm 0.83333333333333 0.00000000000000 0.68159839285027 150.360 > 127 139 Sm 0.16666666666667 0.33333333333333 0.68159839285027 150.360 > 127 140 Sm 0.50000000000000 0.33333333333333 0.68159839285027 150.360 > 127 141 Sm 0.83333333333333 0.33333333333333 0.68159839285027 150.360 > 127 142 Sm 0.16666666666667 0.66666666666667 0.68159839285027 150.360 > 127 143 Sm 0.50000000000000 0.66666666666667 0.68159839285027 150.360 > 127 144 Sm 0.83333333333333 0.66666666666667 0.68159839285027 150.360 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5884096 0.0000000 0.0000000 0.0000000 9.5884096 0.0000000 0.0000000 0.0000000 7.3782876 -------------------------- Born effective charges -------------------------- 1 O -3.0566013 0.0000000 0.0000000 0.0000000 -3.0566013 0.0000000 0.0000000 0.0000000 -3.5333253 2 O -3.0566013 0.0000000 0.0000000 0.0000000 -3.0566013 0.0000000 0.0000000 0.0000000 -3.5333253 3 Cu 1.1594566 0.0000000 0.0000000 0.0000000 1.1594566 0.0000000 0.0000000 0.0000000 0.5044607 4 Cu 1.1594566 0.0000000 0.0000000 0.0000000 1.1594566 0.0000000 0.0000000 0.0000000 0.5044607 5 Se -2.7260897 0.0000000 0.0000000 0.0000000 -2.7260897 0.0000000 0.0000000 0.0000000 -1.6490869 6 Se -2.7260897 0.0000000 0.0000000 0.0000000 -2.7260897 0.0000000 0.0000000 0.0000000 -1.6490869 7 Sm 4.6232345 0.0000000 0.0000000 0.0000000 4.6232345 0.0000000 0.0000000 0.0000000 4.6779515 8 Sm 4.6232345 0.0000000 0.0000000 0.0000000 4.6232345 0.0000000 0.0000000 0.0000000 4.6779515 ---------------------------------------------------------------------------- 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 ... [ 13 13 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: 0.82, Number of G-points: 321, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 2.097 ( -0.000 0.000 -0.000) 0.000 2.097 ( -0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 -0.000) 0.000 3.177 ( -0.000 0.000 0.000) 0.000 3.688 ( 0.000 -0.000 0.000) 0.000 3.688 ( -0.000 0.000 0.000) 0.000 3.788 ( -0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 -0.000 -0.000) 0.000 5.097 ( 0.000 0.000 -0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.263 ( 0.000 -0.000 0.000) 0.000 5.858 ( -0.000 0.000 0.000) 0.000 10.882 ( 0.000 -0.000 0.000) 0.000 10.961 ( 0.000 0.000 -0.000) 0.000 10.961 ( 0.000 0.000 0.000) 0.000 13.938 ( 0.000 -0.000 0.000) 0.000 15.237 ( 0.000 0.000 -0.000) 0.000 15.237 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 21.520 0.000 0.000) 21.520 0.480 ( 23.288 0.000 0.000) 23.288 0.944 ( 45.948 0.000 0.000) 45.948 1.969 ( 4.376 0.000 0.000) 4.376 2.006 ( 3.421 0.000 0.000) 3.421 2.091 ( -0.609 0.000 0.000) 0.609 2.135 ( 3.116 0.000 0.000) 3.116 2.675 ( -0.729 0.000 0.000) 0.729 3.143 ( -3.293 0.000 0.000) 3.293 3.675 ( -1.338 0.000 0.000) 1.338 3.810 ( 2.170 0.000 0.000) 2.170 3.828 ( 13.405 0.000 0.000) 13.405 4.684 ( 3.110 0.000 0.000) 3.110 4.821 ( 0.133 0.000 0.000) 0.133 5.079 ( -1.881 0.000 0.000) 1.881 5.151 ( 5.042 0.000 0.000) 5.042 5.292 ( 2.859 0.000 0.000) 2.859 5.793 ( -6.216 0.000 0.000) 6.216 10.859 ( -2.117 0.000 0.000) 2.117 11.040 ( 8.023 0.000 0.000) 8.023 13.234 ( 11.941 0.000 0.000) 11.941 13.756 ( -16.923 0.000 0.000) 16.923 15.188 ( -4.938 0.000 0.000) 4.938 15.307 ( 5.969 0.000 0.000) 5.969 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 23.252 0.000 0.000) 23.252 0.896 ( 18.616 0.000 0.000) 18.616 1.713 ( 26.801 0.000 0.000) 26.801 2.073 ( -1.301 0.000 0.000) 1.301 2.100 ( 9.033 0.000 0.000) 9.033 2.168 ( 17.536 0.000 0.000) 17.536 2.176 ( 0.231 0.000 0.000) 0.231 2.685 ( 1.885 0.000 0.000) 1.885 3.059 ( -4.965 0.000 0.000) 4.965 3.636 ( -2.596 0.000 0.000) 2.596 3.871 ( 4.065 0.000 0.000) 4.065 4.171 ( 20.272 0.000 0.000) 20.272 4.757 ( 3.900 0.000 0.000) 3.900 4.845 ( 2.634 0.000 0.000) 2.634 5.024 ( -3.661 0.000 0.000) 3.661 5.276 ( 7.280 0.000 0.000) 7.280 5.371 ( 5.013 0.000 0.000) 5.013 5.641 ( -8.243 0.000 0.000) 8.243 10.812 ( -2.191 0.000 0.000) 2.191 11.271 ( 15.243 0.000 0.000) 15.243 13.344 ( -23.457 0.000 0.000) 23.457 13.546 ( 18.817 0.000 0.000) 18.817 15.043 ( -9.753 0.000 0.000) 9.753 15.425 ( 5.218 0.000 0.000) 5.218 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 13.162 0.000 0.000) 13.162 1.321 ( 24.351 0.000 0.000) 24.351 1.959 ( 4.766 0.000 0.000) 4.766 2.039 ( -2.126 0.000 0.000) 2.126 2.144 ( -3.020 0.000 0.000) 3.020 2.317 ( 12.684 0.000 0.000) 12.684 2.692 ( 27.559 0.000 0.000) 27.559 2.732 ( 2.240 0.000 0.000) 2.240 2.961 ( -4.261 0.000 0.000) 4.261 3.574 ( -3.761 0.000 0.000) 3.761 3.967 ( 5.543 0.000 0.000) 5.543 4.577 ( 19.579 0.000 0.000) 19.579 4.819 ( 2.162 0.000 0.000) 2.162 4.936 ( -5.244 0.000 0.000) 5.244 4.937 ( 7.337 0.000 0.000) 7.337 5.421 ( 7.054 0.000 0.000) 7.054 5.453 ( 0.150 0.000 0.000) 0.150 5.537 ( 1.620 0.000 0.000) 1.620 10.793 ( 0.741 0.000 0.000) 0.741 11.630 ( 20.972 0.000 0.000) 20.972 12.877 ( -23.356 0.000 0.000) 23.356 13.937 ( 20.177 0.000 0.000) 20.177 14.806 ( -14.318 0.000 0.000) 14.318 15.493 ( 1.490 0.000 0.000) 1.490 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 9.367 0.000 0.000) 9.367 1.800 ( 24.015 0.000 0.000) 24.015 1.988 ( -3.074 0.000 0.000) 3.074 2.013 ( 1.382 0.000 0.000) 1.382 2.079 ( -3.109 0.000 0.000) 3.109 2.581 ( 13.628 0.000 0.000) 13.628 2.759 ( 0.495 0.000 0.000) 0.495 2.847 ( -4.240 0.000 0.000) 4.240 3.145 ( 13.877 0.000 0.000) 13.877 3.488 ( -4.926 0.000 0.000) 4.926 4.087 ( 6.625 0.000 0.000) 6.625 4.820 ( -6.533 0.000 0.000) 6.533 4.856 ( 2.525 0.000 0.000) 2.525 4.871 ( 9.813 0.000 0.000) 9.813 5.166 ( 15.454 0.000 0.000) 15.454 5.434 ( 0.312 0.000 0.000) 0.312 5.542 ( 5.022 0.000 0.000) 5.022 5.652 ( 6.973 0.000 0.000) 6.973 10.857 ( 6.088 0.000 0.000) 6.088 12.083 ( 24.772 0.000 0.000) 24.772 12.439 ( -21.218 0.000 0.000) 21.218 14.320 ( 18.484 0.000 0.000) 18.484 14.483 ( -18.487 0.000 0.000) 18.487 15.478 ( -3.082 0.000 0.000) 3.082 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 7.315 0.000 0.000) 7.315 1.918 ( -4.082 0.000 0.000) 4.082 2.024 ( -0.158 0.000 0.000) 0.158 2.025 ( -1.640 0.000 0.000) 1.640 2.259 ( 21.583 0.000 0.000) 21.583 2.763 ( 0.506 0.000 0.000) 0.506 2.767 ( -3.653 0.000 0.000) 3.653 2.839 ( 12.341 0.000 0.000) 12.341 3.250 ( -2.704 0.000 0.000) 2.704 3.379 ( -6.283 0.000 0.000) 6.283 4.225 ( 7.388 0.000 0.000) 7.388 4.682 ( -7.435 0.000 0.000) 7.435 4.940 ( 5.625 0.000 0.000) 5.625 5.008 ( 4.903 0.000 0.000) 4.903 5.454 ( 11.341 0.000 0.000) 11.341 5.464 ( 2.263 0.000 0.000) 2.263 5.624 ( 4.313 0.000 0.000) 4.313 5.774 ( 4.829 0.000 0.000) 4.829 11.036 ( 11.976 0.000 0.000) 11.976 12.039 ( -19.606 0.000 0.000) 19.606 12.591 ( 26.537 0.000 0.000) 26.537 14.083 ( -22.074 0.000 0.000) 22.074 14.659 ( 15.990 0.000 0.000) 15.990 15.373 ( -7.445 0.000 0.000) 7.445 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 6.084 0.000 0.000) 6.084 1.828 ( -5.080 0.000 0.000) 5.080 2.007 ( -0.145 0.000 0.000) 0.145 2.014 ( -0.632 0.000 0.000) 0.632 2.604 ( 10.566 0.000 0.000) 10.566 2.704 ( -2.943 0.000 0.000) 2.943 2.832 ( 9.208 0.000 0.000) 9.208 3.060 ( 10.171 0.000 0.000) 10.171 3.085 ( -12.691 0.000 0.000) 12.691 3.239 ( -8.028 0.000 0.000) 8.028 4.375 ( 7.834 0.000 0.000) 7.834 4.530 ( -7.874 0.000 0.000) 7.874 5.041 ( 3.733 0.000 0.000) 3.733 5.068 ( 1.013 0.000 0.000) 1.013 5.512 ( 2.473 0.000 0.000) 2.473 5.546 ( -0.242 0.000 0.000) 0.242 5.749 ( 6.524 0.000 0.000) 6.524 5.821 ( -0.474 0.000 0.000) 0.474 11.318 ( 16.347 0.000 0.000) 16.347 11.664 ( -18.509 0.000 0.000) 18.509 13.114 ( 26.444 0.000 0.000) 26.444 13.620 ( -24.834 0.000 0.000) 24.834 14.949 ( 13.573 0.000 0.000) 13.573 15.191 ( -10.928 0.000 0.000) 10.928 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 15.310 15.310 0.000) 21.652 0.780 ( 18.659 18.659 0.000) 26.388 1.216 ( 26.056 26.056 0.000) 36.849 1.979 ( 2.636 2.636 0.000) 3.728 2.068 ( -1.653 -1.653 0.000) 2.337 2.080 ( 6.547 6.547 0.000) 9.260 2.194 ( 4.493 4.493 0.000) 6.354 2.657 ( -1.300 -1.300 0.000) 1.838 2.988 ( -7.035 -7.035 0.000) 9.949 3.788 ( 4.382 4.382 0.000) 6.198 3.839 ( 7.452 7.452 0.000) 10.538 3.980 ( 7.513 7.513 0.000) 10.625 4.696 ( 1.972 1.972 0.000) 2.789 4.817 ( -0.018 -0.018 0.000) 0.025 5.097 ( 0.056 0.056 0.000) 0.080 5.170 ( 3.334 3.334 0.000) 4.715 5.319 ( 2.734 2.734 0.000) 3.866 5.737 ( -5.381 -5.381 0.000) 7.610 10.817 ( -3.009 -3.009 0.000) 4.255 10.942 ( -1.029 -1.029 0.000) 1.455 13.496 ( 18.278 18.278 0.000) 25.849 13.604 ( -14.576 -14.576 0.000) 20.614 15.046 ( -9.745 -9.745 0.000) 13.782 15.444 ( 8.724 8.724 0.000) 12.338 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 20.878 9.483 0.000) 22.931 1.098 ( 14.108 17.068 0.000) 22.144 1.737 ( 20.592 2.627 0.000) 20.759 2.029 ( -2.251 -2.975 0.000) 3.730 2.078 ( 7.892 0.372 0.000) 7.901 2.264 ( 1.535 6.975 0.000) 7.142 2.316 ( 19.272 12.331 0.000) 22.879 2.652 ( 1.297 -2.908 0.000) 3.184 2.898 ( -3.094 -10.549 0.000) 10.993 3.762 ( -2.926 11.548 0.000) 11.913 4.068 ( 2.883 13.880 0.000) 14.176 4.163 ( 20.233 -0.304 0.000) 20.236 4.756 ( 3.447 -0.045 0.000) 3.447 4.835 ( 2.070 -0.461 0.000) 2.121 5.065 ( -2.682 3.283 0.000) 4.239 5.281 ( 7.017 0.778 0.000) 7.060 5.395 ( 4.752 2.357 0.000) 5.304 5.607 ( -6.928 -3.221 0.000) 7.641 10.775 ( -1.714 -4.190 0.000) 4.527 11.041 ( 10.568 -14.912 0.000) 18.277 13.235 ( -21.672 -10.790 0.000) 24.210 13.874 ( 20.132 26.297 0.000) 33.118 14.828 ( -12.599 -16.601 0.000) 20.840 15.599 ( 6.534 12.321 0.000) 13.946 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 10.367 11.990 0.000) 15.851 1.383 ( 23.010 6.232 0.000) 23.839 1.963 ( 5.235 0.380 0.000) 5.249 1.982 ( -2.501 -3.570 0.000) 4.359 2.246 ( -2.784 7.834 0.000) 8.314 2.301 ( 13.849 -1.115 0.000) 13.894 2.696 ( 2.419 -3.291 0.000) 4.084 2.779 ( 21.409 7.477 0.000) 22.678 2.852 ( 0.593 -7.409 0.000) 7.433 3.690 ( -4.277 10.869 0.000) 11.681 4.126 ( 3.269 13.202 0.000) 13.601 4.570 ( 19.441 -0.432 0.000) 19.446 4.813 ( 2.280 -0.623 0.000) 2.363 4.896 ( 3.429 -0.990 0.000) 3.569 5.015 ( -0.822 4.694 0.000) 4.765 5.423 ( 6.994 0.285 0.000) 6.999 5.463 ( -1.039 0.760 0.000) 1.287 5.536 ( 3.538 0.212 0.000) 3.544 10.760 ( 0.725 -3.516 0.000) 3.590 11.331 ( 18.307 -23.789 0.000) 30.018 12.793 ( -22.516 -8.396 0.000) 24.031 14.275 ( 20.232 28.506 0.000) 34.956 14.544 ( -16.402 -21.667 0.000) 27.175 15.691 ( 2.729 15.181 0.000) 15.425 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 7.773 8.317 0.000) 11.383 1.836 ( 21.951 3.661 0.000) 22.254 1.938 ( -0.978 -2.681 0.000) 2.854 2.021 ( 1.385 0.830 0.000) 1.614 2.174 ( -4.221 7.047 0.000) 8.214 2.586 ( 14.597 0.267 0.000) 14.599 2.730 ( 0.920 -2.552 0.000) 2.713 2.791 ( -2.567 -4.723 0.000) 5.376 3.171 ( 12.573 3.183 0.000) 12.970 3.594 ( -5.502 9.868 0.000) 11.298 4.202 ( 4.529 10.366 0.000) 11.312 4.793 ( -0.116 -0.820 0.000) 0.828 4.862 ( 3.435 0.556 0.000) 3.479 4.945 ( 4.835 5.664 0.000) 7.448 5.158 ( 14.516 -0.801 0.000) 14.538 5.446 ( 0.640 1.216 0.000) 1.374 5.543 ( 4.981 0.193 0.000) 4.984 5.654 ( 6.497 0.227 0.000) 6.501 10.820 ( 5.715 -3.815 0.000) 6.872 11.742 ( 23.092 -28.788 0.000) 36.905 12.364 ( -20.967 -7.445 0.000) 22.250 14.183 ( -20.287 -25.588 0.000) 32.655 14.655 ( 18.162 28.574 0.000) 33.858 15.702 ( -1.646 17.956 0.000) 18.031 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 6.360 6.105 0.000) 8.816 1.894 ( -1.779 -1.239 0.000) 2.168 2.030 ( -0.248 0.743 0.000) 0.783 2.091 ( -3.949 5.197 0.000) 6.527 2.281 ( 20.755 2.270 0.000) 20.879 2.740 ( -2.445 -2.394 0.000) 3.422 2.742 ( 0.915 -1.671 0.000) 1.905 2.858 ( 12.471 1.518 0.000) 12.563 3.267 ( -2.151 2.045 0.000) 2.968 3.473 ( -6.817 8.821 0.000) 11.148 4.305 ( 5.976 7.637 0.000) 9.697 4.707 ( -6.260 2.533 0.000) 6.753 4.960 ( 6.113 2.050 0.000) 6.448 5.044 ( 4.189 3.663 0.000) 5.565 5.449 ( 12.484 -0.637 0.000) 12.500 5.480 ( 2.370 1.574 0.000) 2.845 5.619 ( 3.311 -0.347 0.000) 3.329 5.765 ( 4.296 -0.827 0.000) 4.375 10.989 ( 11.402 -4.744 0.000) 12.350 11.968 ( -19.480 -7.155 0.000) 20.753 12.225 ( 25.757 -31.481 0.000) 40.675 13.750 ( -23.613 -28.787 0.000) 37.233 14.984 ( 15.351 27.699 0.000) 31.668 15.627 ( -5.879 20.849 0.000) 21.662 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 5.153 4.473 0.000) 6.823 1.848 ( -3.161 1.941 0.000) 3.709 2.021 ( -0.326 0.862 0.000) 0.921 2.032 ( -1.760 2.488 0.000) 3.047 2.605 ( 9.544 0.229 0.000) 9.547 2.693 ( -2.408 -0.907 0.000) 2.573 2.817 ( 9.080 -1.029 0.000) 9.138 3.011 ( -2.854 -2.192 0.000) 3.599 3.190 ( 1.484 7.524 0.000) 7.669 3.326 ( -8.131 8.009 0.000) 11.413 4.434 ( 6.963 5.758 0.000) 9.035 4.573 ( -7.097 4.273 0.000) 8.284 5.066 ( 3.830 2.517 0.000) 4.583 5.096 ( 0.783 2.815 0.000) 2.922 5.530 ( 2.519 1.717 0.000) 3.048 5.563 ( 0.005 1.628 0.000) 1.628 5.726 ( 6.529 -2.204 0.000) 6.891 5.803 ( -0.846 -1.729 0.000) 1.925 11.260 ( 15.804 -5.874 0.000) 16.861 11.597 ( -18.190 -6.743 0.000) 19.399 12.743 ( 26.627 -32.196 0.000) 41.780 13.261 ( -25.854 -31.146 0.000) 40.479 15.258 ( 12.513 26.048 0.000) 28.898 15.475 ( -9.492 23.674 0.000) 25.506 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 16.152 16.152 0.000) 22.842 1.425 ( 13.631 13.631 0.000) 19.277 1.829 ( 7.021 7.021 0.000) 9.929 1.971 ( -2.854 -2.854 0.000) 4.036 2.131 ( 5.107 5.107 0.000) 7.222 2.399 ( 5.289 5.289 0.000) 7.479 2.594 ( -2.070 -2.070 0.000) 2.927 2.628 ( 18.724 18.724 0.000) 26.480 2.752 ( -4.207 -4.207 0.000) 5.949 3.966 ( 3.936 3.936 0.000) 5.566 4.242 ( 12.431 12.431 0.000) 17.579 4.287 ( 7.810 7.810 0.000) 11.046 4.763 ( 0.972 0.972 0.000) 1.374 4.843 ( 1.473 1.473 0.000) 2.084 5.113 ( 0.948 0.948 0.000) 1.341 5.328 ( 4.377 4.377 0.000) 6.190 5.459 ( 3.832 3.832 0.000) 5.419 5.535 ( -3.324 -3.324 0.000) 4.701 10.666 ( -4.512 -4.512 0.000) 6.381 10.883 ( -1.888 -1.888 0.000) 2.671 12.944 ( -17.974 -17.974 0.000) 25.419 14.400 ( 25.745 25.745 0.000) 36.409 14.469 ( -19.524 -19.524 0.000) 27.611 15.825 ( 10.108 10.108 0.000) 14.295 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 19.559 11.681 0.000) 22.782 1.610 ( 6.312 14.043 0.000) 15.396 1.921 ( -2.106 -2.484 0.000) 3.257 1.976 ( 6.058 1.119 0.000) 6.160 2.298 ( 12.214 1.384 0.000) 12.292 2.408 ( -3.646 7.900 0.000) 8.701 2.617 ( 3.489 -4.462 0.000) 5.664 2.712 ( -0.426 -4.055 0.000) 4.078 3.003 ( 17.822 12.617 0.000) 21.836 3.935 ( -4.447 11.774 0.000) 12.586 4.389 ( 3.174 12.342 0.000) 12.744 4.588 ( 18.609 3.538 0.000) 18.942 4.798 ( 2.708 -0.723 0.000) 2.803 4.896 ( 4.246 0.850 0.000) 4.330 5.111 ( -0.417 4.726 0.000) 4.745 5.439 ( 6.250 1.632 0.000) 6.459 5.475 ( -0.982 0.493 0.000) 1.099 5.562 ( 5.020 2.471 0.000) 5.595 10.638 ( 1.215 -9.188 0.000) 9.268 10.934 ( 7.230 -13.142 0.000) 15.000 12.558 ( -20.604 -15.090 0.000) 25.539 14.062 ( -21.968 -26.348 0.000) 34.305 14.869 ( 21.959 29.587 0.000) 36.845 15.986 ( 6.143 13.872 0.000) 15.171 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 4.619 10.891 0.000) 11.830 1.888 ( -0.046 -0.566 0.000) 0.568 1.960 ( 19.367 7.082 0.000) 20.621 2.048 ( 1.705 1.941 0.000) 2.583 2.313 ( -5.327 6.409 0.000) 8.333 2.573 ( 13.624 -1.879 0.000) 13.753 2.677 ( 2.267 -2.426 0.000) 3.320 2.722 ( 1.926 -0.944 0.000) 2.144 3.272 ( 8.606 6.632 0.000) 10.865 3.825 ( -6.508 12.182 0.000) 13.812 4.438 ( 2.375 12.638 0.000) 12.860 4.809 ( 2.254 2.618 0.000) 3.455 4.881 ( 5.918 1.486 0.000) 6.102 5.071 ( 9.889 6.143 0.000) 11.642 5.142 ( 7.924 0.235 0.000) 7.927 5.481 ( 1.476 2.203 0.000) 2.651 5.552 ( 4.872 0.865 0.000) 4.949 5.665 ( 5.084 1.004 0.000) 5.182 10.701 ( 5.251 -8.841 0.000) 10.283 11.167 ( 16.129 -25.816 0.000) 30.441 12.152 ( -20.389 -13.868 0.000) 24.659 13.604 ( -24.655 -31.857 0.000) 40.283 15.261 ( 17.893 30.623 0.000) 35.467 16.064 ( 1.806 17.623 0.000) 17.715 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 4.262 8.241 0.000) 9.278 1.888 ( 0.419 0.668 0.000) 0.789 2.058 ( -0.273 2.285 0.000) 2.301 2.189 ( -4.348 4.246 0.000) 6.078 2.356 ( 16.945 5.517 0.000) 17.821 2.686 ( 0.287 -2.747 0.000) 2.762 2.714 ( 2.028 -1.033 0.000) 2.276 2.886 ( 11.168 1.477 0.000) 11.265 3.340 ( -0.544 5.220 0.000) 5.248 3.683 ( -7.961 11.361 0.000) 13.873 4.498 ( 3.911 11.356 0.000) 12.011 4.780 ( -3.640 4.896 0.000) 6.101 5.018 ( 7.293 3.700 0.000) 8.178 5.148 ( 2.443 6.596 0.000) 7.034 5.425 ( 14.204 -1.611 0.000) 14.295 5.523 ( 2.597 2.695 0.000) 3.743 5.621 ( 2.033 0.747 0.000) 2.166 5.747 ( 2.878 -0.762 0.000) 2.978 10.850 ( 10.016 -9.451 0.000) 13.771 11.549 ( 22.310 -34.043 0.000) 40.702 11.763 ( -19.124 -13.440 0.000) 23.374 13.096 ( -26.825 -35.855 0.000) 44.779 15.573 ( 13.876 29.825 0.000) 32.895 16.057 ( -2.433 21.344 0.000) 21.482 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 2.798 5.903 0.000) 6.533 1.897 ( 0.146 2.931 0.000) 2.934 2.055 ( 0.495 2.697 0.000) 2.742 2.098 ( -3.914 3.961 0.000) 5.568 2.616 ( 6.716 0.909 0.000) 6.777 2.675 ( -1.264 -0.875 0.000) 1.537 2.809 ( 9.379 0.512 0.000) 9.392 2.982 ( -3.926 -0.619 0.000) 3.975 3.358 ( 5.260 9.030 0.000) 10.450 3.515 ( -8.955 10.303 0.000) 13.651 4.589 ( 5.105 9.579 0.000) 10.854 4.691 ( -5.107 7.429 0.000) 9.015 5.137 ( 4.207 4.482 0.000) 6.147 5.176 ( 0.020 5.176 0.000) 5.176 5.576 ( 2.613 2.814 0.000) 3.840 5.608 ( 0.944 2.888 0.000) 3.038 5.670 ( 6.249 -3.180 0.000) 7.012 5.761 ( -1.862 -2.195 0.000) 2.879 11.091 ( 14.323 -11.119 0.000) 18.133 11.404 ( -17.267 -12.656 0.000) 21.409 12.028 ( 26.058 -37.778 0.000) 45.893 12.559 ( -27.516 -38.059 0.000) 46.964 15.809 ( 10.085 27.786 0.000) 29.559 15.970 ( -6.364 24.845 0.000) 25.647 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 7.017 7.017 0.000) 9.923 1.829 ( 15.164 15.164 0.000) 21.445 1.887 ( -0.915 -0.915 0.000) 1.294 2.022 ( 3.907 3.907 0.000) 5.526 2.375 ( 6.830 6.830 0.000) 9.659 2.491 ( -2.877 -2.877 0.000) 4.068 2.574 ( 3.385 3.385 0.000) 4.787 2.686 ( 1.088 1.088 0.000) 1.539 3.245 ( 10.988 10.988 0.000) 15.540 4.070 ( 1.320 1.320 0.000) 1.867 4.588 ( 7.412 7.412 0.000) 10.482 4.751 ( 12.383 12.383 0.000) 17.513 4.807 ( 2.636 2.636 0.000) 3.727 4.927 ( 2.547 2.547 0.000) 3.603 5.192 ( 3.545 3.545 0.000) 5.013 5.491 ( 1.335 1.335 0.000) 1.887 5.494 ( 3.861 3.861 0.000) 5.460 5.625 ( 3.669 3.669 0.000) 5.188 10.472 ( -5.173 -5.173 0.000) 7.316 10.800 ( -2.348 -2.348 0.000) 3.321 12.219 ( -18.943 -18.943 0.000) 26.790 13.525 ( -28.097 -28.097 0.000) 39.735 15.399 ( 23.975 23.975 0.000) 33.906 16.221 ( 9.934 9.934 0.000) 14.048 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 0.869 0.719 0.000) 1.127 1.907 ( 2.379 8.090 0.000) 8.432 2.096 ( 2.550 2.891 0.000) 3.855 2.135 ( 14.816 9.808 0.000) 17.768 2.406 ( -3.775 2.982 0.000) 4.811 2.543 ( 8.239 -0.118 0.000) 8.240 2.649 ( 3.135 -0.153 0.000) 3.139 2.755 ( 6.501 3.822 0.000) 7.541 3.403 ( 4.790 6.019 0.000) 7.692 4.020 ( -5.363 6.635 0.000) 8.531 4.678 ( 2.790 11.479 0.000) 11.813 4.903 ( 1.361 6.859 0.000) 6.992 4.924 ( 8.548 3.107 0.000) 9.096 5.092 ( 13.584 -1.045 0.000) 13.624 5.262 ( 4.309 9.079 0.000) 10.050 5.527 ( 2.237 2.375 0.000) 3.262 5.579 ( 4.297 1.779 0.000) 4.651 5.697 ( 3.400 2.259 0.000) 4.082 10.465 ( 4.076 -13.354 0.000) 13.962 10.816 ( 4.128 -10.488 0.000) 11.271 11.833 ( -19.876 -18.221 0.000) 26.964 12.961 ( -29.192 -33.056 0.000) 44.101 15.810 ( 17.985 24.774 0.000) 30.613 16.373 ( 5.515 13.620 0.000) 14.695 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 2.112 2.273 0.000) 3.103 1.950 ( 2.047 6.472 0.000) 6.788 2.119 ( 0.220 3.741 0.000) 3.747 2.250 ( -3.193 1.971 0.000) 3.752 2.493 ( 11.847 8.213 0.000) 14.415 2.642 ( 2.335 -1.499 0.000) 2.775 2.705 ( 3.465 0.191 0.000) 3.470 2.930 ( 8.858 3.379 0.000) 9.480 3.450 ( 1.225 5.356 0.000) 5.494 3.883 ( -8.338 8.213 0.000) 11.703 4.731 ( 2.883 11.872 0.000) 12.217 4.896 ( -1.499 6.720 0.000) 6.885 5.100 ( 8.434 4.428 0.000) 9.526 5.257 ( 3.093 2.174 0.000) 3.780 5.432 ( 11.789 4.649 0.000) 12.672 5.575 ( 2.577 2.331 0.000) 3.475 5.647 ( 2.360 1.680 0.000) 2.897 5.748 ( 1.484 1.172 0.000) 1.891 10.607 ( 9.681 -15.472 0.000) 18.251 10.980 ( 12.997 -22.189 0.000) 25.715 11.452 ( -18.591 -17.815 0.000) 25.748 12.383 ( -29.377 -35.973 0.000) 46.444 16.110 ( 12.565 24.229 0.000) 27.294 16.438 ( 1.084 17.071 0.000) 17.105 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( 1.947 3.387 0.000) 3.906 1.979 ( 0.431 4.554 0.000) 4.574 2.125 ( 1.076 4.225 0.000) 4.360 2.174 ( -3.626 3.432 0.000) 4.993 2.642 ( 2.727 1.643 0.000) 3.184 2.662 ( 0.027 -0.306 0.000) 0.307 2.845 ( 10.044 3.346 0.000) 10.586 2.996 ( -3.279 2.379 0.000) 4.052 3.524 ( 7.236 7.385 0.000) 10.339 3.702 ( -9.751 8.162 0.000) 12.716 4.792 ( 3.218 10.641 0.000) 11.117 4.852 ( -2.776 8.639 0.000) 9.074 5.232 ( 4.645 4.754 0.000) 6.646 5.280 ( -0.503 4.557 0.000) 4.585 5.622 ( 5.568 -0.965 0.000) 5.651 5.624 ( 2.125 1.456 0.000) 2.576 5.674 ( 1.711 3.830 0.000) 4.194 5.742 ( -2.329 1.170 0.000) 2.606 10.829 ( 12.782 -15.455 0.000) 20.056 11.111 ( -15.931 -16.788 0.000) 23.144 11.328 ( 21.989 -32.136 0.000) 38.939 11.820 ( -27.413 -36.135 0.000) 45.357 16.308 ( 7.739 22.599 0.000) 23.887 16.416 ( -3.281 20.134 0.000) 20.400 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 2.303 2.303 0.000) 3.257 2.011 ( 2.739 2.739 0.000) 3.873 2.157 ( 2.900 2.900 0.000) 4.101 2.281 ( 2.754 2.754 0.000) 3.895 2.489 ( 8.043 8.043 0.000) 11.375 2.577 ( 3.009 3.009 0.000) 4.255 2.664 ( 1.326 1.326 0.000) 1.876 2.868 ( 7.633 7.633 0.000) 10.795 3.492 ( 2.914 2.914 0.000) 4.120 4.070 ( -1.341 -1.341 0.000) 1.897 4.863 ( 6.438 6.438 0.000) 9.105 5.022 ( 7.453 7.453 0.000) 10.540 5.029 ( 2.572 2.572 0.000) 3.638 5.110 ( 5.533 5.533 0.000) 7.825 5.444 ( 8.916 8.916 0.000) 12.609 5.571 ( 2.137 2.137 0.000) 3.023 5.621 ( 2.529 2.529 0.000) 3.577 5.748 ( 2.781 2.781 0.000) 3.932 10.276 ( -4.529 -4.529 0.000) 6.405 10.684 ( -3.743 -3.743 0.000) 5.293 11.456 ( -19.569 -19.569 0.000) 27.675 12.316 ( -32.304 -32.304 0.000) 45.685 16.230 ( 17.896 17.896 0.000) 25.309 16.595 ( 8.898 8.898 0.000) 12.584 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 2.943 2.987 0.000) 4.193 2.042 ( 0.865 2.920 0.000) 3.045 2.194 ( 0.912 3.453 0.000) 3.572 2.270 ( -2.125 0.230 0.000) 2.137 2.634 ( 2.357 0.655 0.000) 2.447 2.655 ( 3.191 5.900 0.000) 6.708 2.736 ( 9.729 4.988 0.000) 10.933 3.029 ( 7.253 6.724 0.000) 9.890 3.535 ( 2.436 3.096 0.000) 3.940 3.985 ( -6.871 1.934 0.000) 7.138 4.945 ( 2.810 9.312 0.000) 9.727 5.033 ( -0.526 6.700 0.000) 6.720 5.187 ( 7.989 4.488 0.000) 9.163 5.248 ( 6.210 -0.989 0.000) 6.288 5.590 ( 5.294 9.120 0.000) 10.545 5.611 ( 1.892 1.539 0.000) 2.439 5.682 ( 3.881 1.920 0.000) 4.330 5.795 ( 1.740 3.367 0.000) 3.790 10.298 ( 6.480 -13.373 0.000) 14.861 10.666 ( 2.257 -11.363 0.000) 11.585 11.084 ( -17.815 -18.943 0.000) 26.004 11.702 ( -29.842 -32.950 0.000) 44.455 16.518 ( 11.555 17.273 0.000) 20.781 16.723 ( 4.062 11.808 0.000) 12.487 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 2.153 2.848 0.000) 3.570 2.048 ( -0.336 2.562 0.000) 2.584 2.205 ( 0.587 3.508 0.000) 3.557 2.228 ( -1.827 2.113 0.000) 2.793 2.665 ( 0.897 0.587 0.000) 1.072 2.673 ( 0.055 1.348 0.000) 1.349 2.949 ( 9.863 7.306 0.000) 12.274 3.082 ( -2.656 6.409 0.000) 6.937 3.634 ( 8.049 3.656 0.000) 8.840 3.818 ( -9.610 3.364 0.000) 10.182 4.989 ( 1.820 9.033 0.000) 9.214 5.018 ( -1.066 7.843 0.000) 7.915 5.306 ( 3.661 2.481 0.000) 4.423 5.326 ( 1.529 0.291 0.000) 1.557 5.642 ( 1.090 1.174 0.000) 1.602 5.646 ( 0.943 2.772 0.000) 2.928 5.764 ( 3.650 5.438 0.000) 6.549 5.807 ( -0.710 4.722 0.000) 4.775 10.499 ( 12.687 -17.072 0.000) 21.270 10.766 ( -14.590 -17.596 0.000) 22.858 10.800 ( 12.352 -21.371 0.000) 24.684 11.165 ( -23.948 -30.063 0.000) 38.435 16.689 ( 5.933 16.034 0.000) 17.097 16.755 ( -0.822 14.199 0.000) 14.223 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 2.634 2.634 0.000) 3.725 2.076 ( 0.873 0.873 0.000) 1.235 2.242 ( 1.409 1.409 0.000) 1.992 2.266 ( -0.449 -0.449 0.000) 0.635 2.658 ( 1.403 1.403 0.000) 1.984 2.693 ( 0.297 0.297 0.000) 0.420 2.920 ( 10.980 10.980 0.000) 15.528 3.177 ( 7.079 7.079 0.000) 10.011 3.579 ( 2.141 2.141 0.000) 3.027 3.959 ( -4.364 -4.364 0.000) 6.171 5.081 ( 4.472 4.472 0.000) 6.324 5.129 ( 2.467 2.467 0.000) 3.489 5.263 ( 2.817 2.817 0.000) 3.984 5.275 ( 4.204 4.204 0.000) 5.946 5.643 ( 1.689 1.689 0.000) 2.388 5.690 ( 1.025 1.025 0.000) 1.450 5.775 ( 6.975 6.975 0.000) 9.865 5.863 ( 3.120 3.120 0.000) 4.413 10.142 ( -1.949 -1.949 0.000) 2.756 10.501 ( -5.432 -5.432 0.000) 7.682 10.733 ( -16.191 -16.191 0.000) 22.897 11.102 ( -27.598 -27.598 0.000) 39.029 16.791 ( 10.623 10.623 0.000) 15.023 16.902 ( 6.407 6.407 0.000) 9.061 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 1.401 1.704 0.000) 2.206 2.083 ( -0.134 1.084 0.000) 1.092 2.256 ( 0.209 1.665 0.000) 1.678 2.259 ( -0.239 1.075 0.000) 1.101 2.681 ( 0.865 0.821 0.000) 1.193 2.692 ( -0.305 0.586 0.000) 0.660 3.123 ( 8.930 9.825 0.000) 13.277 3.239 ( -1.862 8.871 0.000) 9.064 3.665 ( 7.181 -0.367 0.000) 7.190 3.829 ( -8.302 -2.226 0.000) 8.595 5.135 ( 1.429 5.491 0.000) 5.674 5.147 ( 0.015 4.993 0.000) 4.993 5.324 ( 2.317 0.174 0.000) 2.323 5.334 ( 1.397 0.864 0.000) 1.643 5.674 ( 1.377 1.765 0.000) 2.239 5.693 ( -0.495 1.657 0.000) 1.730 5.879 ( 3.305 5.648 0.000) 6.544 5.904 ( 0.666 4.567 0.000) 4.616 10.220 ( 9.291 -9.853 0.000) 13.543 10.453 ( -12.840 -13.246 0.000) 18.448 10.467 ( 2.580 -13.087 0.000) 13.339 10.649 ( -17.061 -22.279 0.000) 28.062 16.940 ( 4.587 9.557 0.000) 10.601 16.974 ( 0.999 8.197 0.000) 8.258 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 0.630 0.630 0.000) 0.890 2.095 ( 0.201 0.201 0.000) 0.284 2.273 ( 0.406 0.406 0.000) 0.575 2.274 ( 0.338 0.338 0.000) 0.478 2.693 ( 0.443 0.443 0.000) 0.626 2.697 ( 0.029 0.029 0.000) 0.041 3.307 ( 8.013 8.013 0.000) 11.333 3.377 ( 2.727 2.727 0.000) 3.857 3.654 ( 1.263 1.263 0.000) 1.785 3.743 ( -5.873 -5.873 0.000) 8.306 5.203 ( 1.617 1.617 0.000) 2.287 5.207 ( 1.197 1.197 0.000) 1.692 5.340 ( 1.011 1.011 0.000) 1.430 5.347 ( 0.311 0.311 0.000) 0.439 5.702 ( 0.957 0.957 0.000) 1.354 5.710 ( 0.149 0.149 0.000) 0.211 5.962 ( 2.439 2.439 0.000) 3.450 5.969 ( 1.715 1.715 0.000) 2.426 10.141 ( 1.934 1.934 0.000) 2.735 10.269 ( -6.453 -6.453 0.000) 9.126 10.286 ( -5.031 -5.031 0.000) 7.115 10.303 ( -11.239 -11.239 0.000) 15.894 17.067 ( 3.474 3.474 0.000) 4.913 17.078 ( 2.356 2.356 0.000) 3.332 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 0.000 0.000 19.271) 19.271 0.391 ( 0.000 0.000 19.271) 19.271 0.726 ( 0.000 0.000 36.536) 36.536 1.774 ( -0.000 -0.000 -10.791) 10.791 1.774 ( 0.000 0.000 -10.791) 10.791 2.229 ( -0.000 -0.000 8.614) 8.614 2.229 ( -0.000 0.000 8.614) 8.614 2.805 ( 0.000 0.000 -10.800) 10.800 3.184 ( -0.000 0.000 0.658) 0.658 3.628 ( 0.000 0.000 -4.554) 4.554 3.628 ( 0.000 0.000 -4.554) 4.554 3.830 ( 0.000 0.000 2.768) 2.768 3.830 ( 0.000 0.000 2.768) 2.768 5.096 ( -0.000 0.000 -0.116) 0.116 5.096 ( 0.000 0.000 -0.116) 0.116 5.225 ( 0.000 0.000 -2.866) 2.866 5.500 ( -0.000 -0.000 4.123) 4.123 5.852 ( -0.000 -0.000 -0.620) 0.620 10.868 ( -0.000 0.000 -1.277) 1.277 10.971 ( -0.000 0.000 0.974) 0.974 10.971 ( -0.000 -0.000 0.974) 0.974 15.235 ( -0.000 0.000 -0.157) 0.157 15.235 ( -0.000 0.000 -0.157) 0.157 16.583 ( -0.000 -0.000 0.560) 0.560 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 13.464 0.000 14.630) 19.882 0.624 ( 18.293 0.000 12.588) 22.206 1.144 ( 35.188 0.000 18.203) 39.618 1.805 ( 3.090 0.000 -11.019) 11.444 1.818 ( 3.164 0.000 -12.073) 12.481 2.232 ( 0.446 0.000 8.559) 8.571 2.280 ( 4.171 0.000 8.533) 9.498 2.680 ( -4.298 0.000 -2.863) 5.164 3.130 ( -3.653 0.000 -0.987) 3.784 3.627 ( -0.253 0.000 -3.927) 3.935 3.782 ( 13.708 0.000 -4.287) 14.363 3.840 ( 1.185 0.000 2.240) 2.534 4.250 ( 23.095 0.000 -15.268) 27.686 4.995 ( -7.544 0.000 1.840) 7.765 5.078 ( -1.850 0.000 -0.086) 1.852 5.228 ( 1.090 0.000 0.113) 1.096 5.407 ( -1.148 0.000 10.699) 10.760 5.775 ( -5.771 0.000 -1.301) 5.915 10.850 ( -1.709 0.000 -0.878) 1.922 11.049 ( 7.889 0.000 0.846) 7.935 12.052 ( 63.582 0.000 -36.285) 73.207 14.969 ( -47.336 0.000 23.863) 53.011 15.186 ( -4.934 0.000 -0.152) 4.936 15.560 ( -26.659 0.000 29.017) 39.404 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 18.473 0.000 5.391) 19.243 0.983 ( 16.817 0.000 8.298) 18.753 1.796 ( 19.114 0.000 7.103) 20.392 1.889 ( 5.003 0.000 -10.626) 11.745 1.916 ( 13.849 0.000 -12.698) 18.789 2.257 ( 2.644 0.000 7.752) 8.191 2.384 ( 8.146 0.000 9.023) 12.156 2.667 ( 2.067 0.000 -2.059) 2.917 3.046 ( -4.688 0.000 -1.148) 4.826 3.611 ( -1.506 0.000 -2.292) 2.742 3.882 ( 3.161 0.000 0.887) 3.283 4.123 ( 19.688 0.000 -4.224) 20.136 4.607 ( 14.667 0.000 -8.210) 16.808 4.907 ( -1.157 0.000 1.853) 2.184 5.024 ( -3.612 0.000 -0.010) 3.612 5.268 ( 2.673 0.000 -1.483) 3.057 5.452 ( 4.426 0.000 6.773) 8.091 5.648 ( -6.383 0.000 0.689) 6.420 10.813 ( -1.665 0.000 0.014) 1.665 11.277 ( 15.030 0.000 0.518) 15.039 12.967 ( 29.154 0.000 -16.993) 33.745 13.996 ( -36.473 0.000 22.871) 43.051 15.042 ( -9.754 0.000 -0.148) 9.755 15.473 ( 1.805 0.000 4.246) 4.614 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 11.746 0.000 5.467) 12.956 1.299 ( 21.207 0.000 -1.842) 21.287 1.900 ( 2.283 0.000 -6.190) 6.598 1.966 ( 2.013 0.000 -6.417) 6.725 2.175 ( 4.152 0.000 3.922) 5.712 2.366 ( 8.822 0.000 3.843) 9.623 2.703 ( 11.244 0.000 -0.766) 11.270 2.738 ( 13.862 0.000 1.742) 13.972 2.953 ( -4.451 0.000 -0.705) 4.507 3.565 ( -3.141 0.000 -0.789) 3.239 3.964 ( 5.152 0.000 -0.211) 5.156 4.500 ( 17.098 0.000 -5.283) 17.896 4.863 ( 11.341 0.000 2.145) 11.543 4.937 ( -5.197 0.000 0.080) 5.198 4.939 ( 4.887 0.000 0.124) 4.888 5.319 ( 2.376 0.000 -5.047) 5.578 5.557 ( 5.781 0.000 3.718) 6.874 5.563 ( -1.356 0.000 4.065) 4.285 10.802 ( 0.989 0.000 0.767) 1.252 11.631 ( 20.758 0.000 0.115) 20.759 12.956 ( -24.129 0.000 7.721) 25.335 13.877 ( 18.376 0.000 -5.962) 19.319 14.804 ( -14.335 0.000 -0.162) 14.336 15.501 ( 0.366 0.000 0.635) 0.733 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 8.272 0.000 2.997) 8.798 1.709 ( 18.851 0.000 -7.363) 20.238 1.956 ( 4.719 0.000 -3.520) 5.888 1.965 ( -1.733 0.000 -2.243) 2.835 2.197 ( -0.275 0.000 8.266) 8.270 2.585 ( 12.609 0.000 0.420) 12.616 2.744 ( 0.449 0.000 -1.479) 1.545 2.851 ( -4.311 0.000 0.408) 4.330 3.099 ( 11.722 0.000 -4.239) 12.465 3.488 ( -4.696 0.000 -0.023) 4.696 4.081 ( 6.590 0.000 -0.569) 6.614 4.761 ( 9.987 0.000 -3.261) 10.506 4.821 ( -6.512 0.000 0.145) 6.513 4.983 ( 3.892 0.000 4.226) 5.745 5.180 ( 15.937 0.000 1.470) 16.004 5.373 ( 3.357 0.000 -4.340) 5.487 5.580 ( 2.241 0.000 2.707) 3.514 5.676 ( 5.933 0.000 2.070) 6.284 10.866 ( 5.792 0.000 0.746) 5.840 12.080 ( 24.621 0.000 -0.225) 24.622 12.457 ( -24.170 0.000 1.832) 24.239 14.279 ( 19.932 0.000 -3.834) 20.298 14.481 ( -18.527 0.000 -0.215) 18.528 15.473 ( -3.363 0.000 -0.432) 3.390 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 6.635 0.000 1.301) 6.761 1.910 ( -3.666 0.000 -0.737) 3.739 1.924 ( 4.731 0.000 -4.316) 6.404 2.109 ( 2.232 0.000 1.206) 2.537 2.268 ( 14.048 0.000 2.652) 14.296 2.742 ( -0.637 0.000 -1.791) 1.901 2.774 ( -2.915 0.000 0.429) 2.947 2.834 ( 12.208 0.000 -0.465) 12.217 3.178 ( -3.234 0.000 -6.761) 7.494 3.380 ( -6.325 0.000 0.129) 6.326 4.220 ( 7.515 0.000 -0.456) 7.529 4.683 ( -7.463 0.000 0.142) 7.464 4.933 ( 7.889 0.000 0.381) 7.898 5.054 ( 3.144 0.000 2.949) 4.310 5.434 ( 5.175 0.000 -1.425) 5.367 5.485 ( 10.899 0.000 1.481) 10.999 5.622 ( 2.158 0.000 0.220) 2.169 5.778 ( 3.961 0.000 0.212) 3.966 11.033 ( 11.204 0.000 -0.258) 11.207 12.018 ( -20.737 0.000 -1.936) 20.827 12.586 ( 26.472 0.000 -0.424) 26.475 14.080 ( -22.132 0.000 -0.307) 22.134 14.639 ( 16.753 0.000 -1.787) 16.848 15.367 ( -7.430 0.000 -0.585) 7.453 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 5.720 0.000 0.341) 5.730 1.826 ( -4.848 0.000 -0.184) 4.851 2.002 ( 3.788 0.000 1.161) 3.962 2.073 ( -3.314 0.000 4.196) 5.347 2.576 ( 11.987 0.000 -2.851) 12.322 2.697 ( -3.237 0.000 -0.874) 3.353 2.798 ( 6.456 0.000 -2.837) 7.052 3.015 ( -11.952 0.000 -6.534) 13.621 3.056 ( 10.311 0.000 -0.411) 10.319 3.238 ( -8.205 0.000 -0.095) 8.205 4.373 ( 7.981 0.000 -0.189) 7.983 4.531 ( -7.967 0.000 0.034) 7.967 5.057 ( 4.211 0.000 1.487) 4.466 5.093 ( 0.395 0.000 1.900) 1.941 5.514 ( 3.621 0.000 0.453) 3.650 5.569 ( -1.387 0.000 2.266) 2.657 5.731 ( 6.941 0.000 -1.758) 7.160 5.811 ( -0.992 0.000 -0.989) 1.401 11.299 ( 15.555 0.000 -1.769) 15.655 11.634 ( -18.353 0.000 -2.738) 18.557 13.109 ( 26.454 0.000 -0.470) 26.458 13.616 ( -24.884 0.000 -0.410) 24.888 14.940 ( 13.882 0.000 -0.845) 13.907 15.185 ( -10.963 0.000 -0.560) 10.977 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 9.867 9.867 9.038) 16.626 0.851 ( 16.169 16.169 6.650) 23.814 1.395 ( 22.414 22.414 15.999) 35.507 1.835 ( 2.169 2.169 -12.845) 13.206 1.840 ( 3.196 3.196 -10.254) 11.206 2.277 ( 3.233 3.233 9.362) 10.419 2.309 ( 3.781 3.781 7.824) 9.476 2.644 ( -2.316 -2.316 -2.943) 4.403 3.002 ( -6.780 -6.780 1.343) 9.682 3.747 ( 4.798 4.798 -3.906) 7.829 3.798 ( 7.919 7.919 -3.287) 11.672 4.009 ( 7.403 7.403 2.166) 10.691 4.359 ( 11.552 11.552 -16.764) 23.407 4.924 ( -4.480 -4.480 2.197) 6.706 5.092 ( -0.093 -0.093 -0.411) 0.432 5.232 ( 0.914 0.914 0.587) 1.419 5.410 ( 1.280 1.280 8.857) 9.041 5.725 ( -4.645 -4.645 -0.901) 6.631 10.827 ( -2.044 -2.044 0.373) 2.915 10.936 ( -1.674 -1.674 -0.002) 2.367 12.649 ( 40.355 40.355 -29.321) 64.162 14.564 ( -36.707 -36.707 35.077) 62.652 15.043 ( -9.802 -9.802 -0.276) 13.865 15.545 ( 2.913 2.913 9.847) 10.674 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 17.020 6.303 0.705) 18.163 1.166 ( 14.914 14.013 5.719) 21.248 1.798 ( 10.130 0.433 2.007) 10.336 1.926 ( 5.799 3.144 -7.131) 9.714 1.939 ( 11.358 2.424 -7.381) 13.761 2.348 ( 2.676 7.800 6.489) 10.493 2.448 ( 13.099 7.345 8.670) 17.341 2.635 ( 1.807 -2.863 -2.013) 3.938 2.908 ( -3.441 -9.455 0.913) 10.103 3.738 ( -1.904 11.685 -2.170) 12.036 4.066 ( 4.799 11.517 -0.303) 12.481 4.136 ( 16.927 3.701 -2.540) 17.512 4.619 ( 13.003 1.383 -8.428) 15.557 4.872 ( -0.556 -2.121 1.317) 2.557 5.064 ( -2.456 2.748 -0.314) 3.699 5.270 ( 2.690 0.333 -1.512) 3.103 5.467 ( 4.184 1.545 5.848) 7.355 5.618 ( -5.362 -2.764 1.134) 6.138 10.787 ( -1.752 -2.703 0.929) 3.352 11.036 ( 10.781 -15.934 -0.171) 19.239 13.205 ( 6.211 10.310 -1.976) 12.197 13.974 ( -10.727 4.245 7.999) 14.038 14.826 ( -12.608 -16.853 -0.197) 21.048 15.631 ( 4.566 11.329 2.751) 12.520 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 17.215 4.955 -3.483) 18.249 1.431 ( 13.231 10.439 4.083) 17.341 1.870 ( 1.534 -1.748 -6.130) 6.556 2.012 ( 2.713 3.159 -3.057) 5.166 2.170 ( 8.346 -0.310 -0.033) 8.351 2.390 ( 4.095 2.903 4.455) 6.711 2.690 ( 2.846 -2.458 -0.679) 3.822 2.817 ( 17.645 7.396 3.218) 19.401 2.854 ( 0.401 -6.273 0.275) 6.292 3.685 ( -3.574 11.113 -0.532) 11.686 4.121 ( 2.957 13.266 -0.490) 13.601 4.508 ( 17.317 0.958 -4.562) 17.933 4.847 ( 7.807 -1.536 2.073) 8.223 4.896 ( 4.723 -0.816 -0.089) 4.793 5.017 ( -1.237 4.370 -0.041) 4.542 5.326 ( 2.850 0.758 -4.880) 5.702 5.547 ( 0.011 -1.255 1.888) 2.267 5.568 ( 4.613 0.963 4.951) 6.835 10.773 ( 0.721 -2.962 1.155) 3.260 11.328 ( 18.312 -24.111 -0.192) 30.277 12.877 ( -26.100 -8.895 8.045) 28.724 14.206 ( 21.293 28.361 -6.616) 36.076 14.541 ( -16.433 -21.707 -0.311) 27.227 15.699 ( 2.007 15.150 0.623) 15.295 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 8.150 6.965 1.241) 10.793 1.747 ( 15.900 3.815 -6.413) 17.564 1.908 ( 3.605 -1.567 -2.361) 4.585 2.039 ( 0.997 3.937 -0.919) 4.164 2.229 ( -0.378 3.313 5.747) 6.644 2.571 ( 12.108 -1.460 -1.365) 12.272 2.732 ( 1.732 -1.054 0.054) 2.028 2.796 ( -2.551 -4.509 0.528) 5.208 3.143 ( 10.206 4.627 -2.542) 11.491 3.598 ( -5.229 10.204 0.322) 11.471 4.194 ( 4.576 10.368 -0.714) 11.355 4.764 ( 7.963 0.704 -1.921) 8.221 4.839 ( -2.333 1.603 -0.486) 2.872 5.016 ( 3.211 3.231 3.554) 5.778 5.171 ( 15.620 -0.999 1.558) 15.729 5.387 ( 3.518 1.520 -4.099) 5.611 5.575 ( 2.608 -0.401 2.027) 3.327 5.674 ( 5.382 -0.038 1.827) 5.684 10.830 ( 5.340 -3.636 0.891) 6.522 11.738 ( 23.043 -28.814 -0.296) 36.896 12.380 ( -23.657 -7.824 1.497) 24.963 14.178 ( -20.307 -25.709 -0.460) 32.765 14.617 ( 19.467 28.796 -3.555) 34.940 15.702 ( -1.845 18.225 -0.073) 18.318 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 5.925 5.984 1.162) 8.500 1.880 ( 1.006 -0.730 -1.128) 1.678 1.981 ( 0.657 3.322 -2.701) 4.332 2.131 ( 1.499 2.264 0.384) 2.742 2.292 ( 13.376 2.584 2.693) 13.887 2.714 ( 1.235 -2.051 -2.312) 3.328 2.745 ( -1.796 -2.648 0.244) 3.209 2.855 ( 10.587 1.513 -0.552) 10.708 3.210 ( -2.511 3.579 -5.034) 6.668 3.479 ( -6.962 9.069 0.329) 11.438 4.300 ( 6.175 7.702 -0.428) 9.881 4.710 ( -6.411 2.726 0.316) 6.974 4.956 ( 7.837 2.272 0.253) 8.164 5.080 ( 2.951 2.618 2.374) 4.605 5.450 ( 6.986 1.253 -0.774) 7.140 5.477 ( 9.684 -0.522 0.756) 9.728 5.621 ( 1.849 0.002 0.405) 1.893 5.766 ( 3.535 -1.045 -0.011) 3.687 10.988 ( 10.658 -4.622 -0.143) 11.618 11.948 ( -20.384 -7.090 -1.870) 21.663 12.221 ( 25.650 -31.374 -0.341) 40.526 13.744 ( -23.616 -28.889 -0.492) 37.317 14.966 ( 16.056 27.756 -1.728) 32.112 15.625 ( -5.926 21.126 -0.237) 21.942 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 4.841 4.507 0.381) 6.625 1.852 ( -3.331 2.411 0.262) 4.121 2.017 ( 3.124 1.527 1.067) 3.638 2.087 ( -3.602 1.433 3.935) 5.524 2.585 ( 10.993 0.926 -2.119) 11.233 2.689 ( -2.552 -0.598 -0.470) 2.663 2.781 ( 6.640 -1.283 -3.089) 7.435 2.962 ( -5.499 -2.253 -4.997) 7.764 3.170 ( 4.671 8.152 -1.504) 9.515 3.325 ( -8.499 8.047 -0.137) 11.705 4.433 ( 7.114 5.850 -0.103) 9.211 4.575 ( -7.200 4.368 0.121) 8.423 5.079 ( 4.190 2.219 1.186) 4.887 5.116 ( 0.293 2.306 1.526) 2.781 5.531 ( 3.512 1.689 0.374) 3.915 5.582 ( -0.994 1.294 1.940) 2.534 5.713 ( 6.800 -1.809 -1.382) 7.171 5.794 ( -1.166 -1.667 -0.941) 2.241 11.243 ( 15.064 -5.662 -1.569) 16.169 11.570 ( -18.014 -6.484 -2.497) 19.308 12.738 ( 26.594 -32.134 -0.421) 41.714 13.256 ( -25.831 -31.166 -0.472) 40.482 15.250 ( 12.865 26.100 -0.791) 29.109 15.471 ( -9.621 23.833 -0.370) 25.704 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 14.100 14.100 -4.609) 20.467 1.449 ( 13.292 13.292 2.359) 18.945 1.817 ( 1.486 1.486 -4.147) 4.649 1.997 ( 3.896 3.896 5.213) 7.585 2.014 ( 5.642 5.642 -9.121) 12.119 2.487 ( 4.699 4.699 6.287) 9.148 2.567 ( -1.354 -1.354 -2.361) 3.040 2.707 ( 16.446 16.446 6.564) 24.166 2.771 ( -4.262 -4.262 1.731) 6.271 3.948 ( 4.716 4.716 -1.650) 6.870 4.199 ( 11.367 11.367 -2.561) 16.279 4.336 ( 9.291 9.291 3.067) 13.493 4.679 ( 5.199 5.199 -6.750) 9.981 4.854 ( 0.497 0.497 0.609) 0.930 5.101 ( 0.750 0.750 -1.090) 1.521 5.292 ( 2.159 2.159 -2.477) 3.932 5.511 ( 2.473 2.473 2.744) 4.446 5.562 ( -1.985 -1.985 3.207) 4.262 10.705 ( -4.261 -4.261 3.505) 6.971 10.859 ( -1.940 -1.940 -2.050) 3.425 13.062 ( -19.656 -19.656 11.215) 29.975 14.320 ( 25.339 25.339 -7.810) 36.676 14.464 ( -19.564 -19.564 -0.481) 27.671 15.841 ( 9.470 9.470 1.328) 13.459 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 16.338 11.374 -7.656) 21.329 1.659 ( 8.678 11.646 3.087) 14.849 1.847 ( 1.382 -0.567 -4.642) 4.877 2.067 ( 2.889 2.404 4.502) 5.865 2.185 ( 11.199 2.577 -6.355) 13.132 2.468 ( -2.477 3.759 2.093) 4.964 2.632 ( 4.398 -2.773 1.800) 5.502 2.728 ( -0.459 -3.530 1.375) 3.816 3.042 ( 15.640 12.463 3.496) 20.302 3.936 ( -3.618 12.272 0.113) 12.795 4.388 ( 3.701 12.127 -0.047) 12.680 4.565 ( 15.399 6.347 -2.019) 16.778 4.816 ( 7.141 -1.403 1.602) 7.452 4.896 ( 5.073 0.785 -0.017) 5.134 5.101 ( -0.207 4.045 -0.990) 4.170 5.354 ( 3.869 2.244 -4.351) 6.240 5.524 ( 0.743 -0.779 0.929) 1.422 5.599 ( 4.090 2.214 3.666) 5.922 10.669 ( 0.462 -8.372 2.849) 8.855 10.918 ( 7.842 -13.732 -1.353) 15.871 12.614 ( -23.871 -17.019 5.283) 29.788 14.056 ( -21.983 -26.362 -0.521) 34.329 14.812 ( 23.504 30.478 -5.384) 38.863 15.993 ( 5.894 13.880 0.645) 15.093 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 7.425 9.799 -2.029) 12.461 1.839 ( 5.379 4.173 -3.019) 7.447 1.911 ( 10.029 2.896 -2.536) 10.742 2.111 ( 2.284 3.655 2.694) 5.083 2.316 ( -0.232 4.900 0.802) 4.971 2.531 ( 9.789 -2.395 -3.098) 10.544 2.686 ( 1.071 -3.310 0.835) 3.578 2.755 ( 3.620 1.020 2.297) 4.407 3.269 ( 6.748 7.485 -0.298) 10.082 3.837 ( -6.328 12.596 1.036) 14.135 4.435 ( 2.301 13.069 -0.267) 13.273 4.802 ( 6.522 3.471 -0.426) 7.400 4.879 ( 2.746 2.358 -0.072) 3.620 5.106 ( 4.395 5.826 1.831) 7.524 5.141 ( 13.460 -1.794 0.993) 13.616 5.433 ( 3.932 3.023 -3.295) 5.954 5.568 ( 3.270 -0.190 0.373) 3.297 5.682 ( 4.039 0.930 1.572) 4.433 10.717 ( 4.503 -8.425 1.463) 9.664 11.161 ( 16.452 -26.028 -0.481) 30.796 12.158 ( -22.192 -14.412 0.548) 26.467 13.598 ( -24.665 -31.828 -0.550) 40.270 15.229 ( 18.876 30.979 -2.993) 36.400 16.068 ( 1.718 17.858 0.408) 17.945 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 4.327 8.121 0.917) 9.247 1.887 ( 1.894 1.351 0.156) 2.332 2.044 ( 0.940 3.232 -1.263) 3.595 2.189 ( 0.087 3.207 -0.985) 3.356 2.371 ( 11.680 5.358 2.126) 13.025 2.675 ( 3.889 -2.319 -2.877) 5.365 2.692 ( -0.153 -1.809 -0.009) 1.815 2.887 ( 8.388 2.038 -0.214) 8.635 3.315 ( -0.701 6.551 -2.182) 6.940 3.691 ( -8.343 11.464 0.700) 14.196 4.497 ( 4.063 11.603 -0.133) 12.295 4.788 ( -3.918 5.138 0.742) 6.503 5.019 ( 7.930 3.911 0.150) 8.843 5.156 ( 2.266 4.964 0.463) 5.476 5.440 ( 13.687 -1.538 1.487) 13.854 5.507 ( 3.677 3.013 -1.155) 4.892 5.624 ( 1.902 0.396 0.093) 1.945 5.747 ( 2.298 -0.556 -0.003) 2.364 10.852 ( 9.309 -9.260 0.170) 13.131 11.547 ( 22.329 -33.892 -0.203) 40.587 11.747 ( -19.660 -13.255 -1.556) 23.762 13.090 ( -26.780 -35.786 -0.519) 44.700 15.556 ( 14.483 29.947 -1.572) 33.302 16.060 ( -2.549 21.586 0.250) 21.737 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 2.646 5.902 0.474) 6.485 1.910 ( -0.243 3.310 1.073) 3.488 2.062 ( 2.227 3.120 1.158) 4.004 2.130 ( -4.021 2.859 2.721) 5.635 2.610 ( 7.607 1.532 -0.541) 7.779 2.676 ( -1.348 -0.765 0.153) 1.558 2.770 ( 8.282 0.678 -3.613) 9.061 2.942 ( -5.033 0.394 -3.839) 6.342 3.347 ( 6.124 9.349 -0.918) 11.214 3.514 ( -9.409 10.272 -0.108) 13.931 4.590 ( 5.245 9.753 0.140) 11.075 4.695 ( -5.256 7.626 0.385) 9.270 5.142 ( 4.208 4.034 0.454) 5.847 5.182 ( -0.049 4.292 0.399) 4.311 5.576 ( 3.189 2.706 0.165) 4.185 5.618 ( 0.284 2.272 0.999) 2.498 5.667 ( 6.338 -2.479 -0.350) 6.814 5.756 ( -1.833 -1.781 -0.507) 2.606 11.080 ( 13.727 -10.786 -1.049) 17.489 11.384 ( -17.060 -12.207 -1.840) 21.058 12.026 ( 25.983 -37.619 -0.225) 45.720 12.554 ( -27.422 -37.944 -0.387) 46.818 15.801 ( 10.490 27.877 -0.661) 29.793 15.970 ( -6.609 25.005 -0.070) 25.863 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 13.153 13.153 -9.225) 20.763 1.847 ( 6.843 6.843 1.780) 9.840 1.856 ( 1.977 1.977 -2.194) 3.554 2.122 ( 3.419 3.419 6.803) 8.346 2.287 ( 7.890 7.890 -6.986) 13.165 2.478 ( -2.391 -2.391 -1.363) 3.646 2.618 ( 1.042 1.042 2.904) 3.257 2.723 ( 2.660 2.660 3.226) 4.956 3.271 ( 9.964 9.964 2.345) 14.285 4.084 ( 1.921 1.921 1.284) 3.005 4.583 ( 8.192 8.192 -0.366) 11.590 4.774 ( 11.864 11.864 2.095) 16.908 4.812 ( 3.249 3.249 0.545) 4.628 4.927 ( 2.653 2.653 0.022) 3.752 5.173 ( 3.319 3.319 -1.899) 5.064 5.418 ( 4.076 4.076 -3.515) 6.752 5.527 ( 1.277 1.277 -0.020) 1.806 5.652 ( 3.082 3.082 2.416) 4.984 10.502 ( -5.725 -5.725 2.769) 8.557 10.788 ( -1.891 -1.891 -1.157) 2.913 12.239 ( -20.514 -20.514 1.869) 29.072 13.520 ( -28.054 -28.054 -0.486) 39.677 15.360 ( 24.828 24.828 -3.647) 35.300 16.229 ( 9.972 9.972 0.729) 14.121 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 3.438 3.962 -2.266) 5.714 1.921 ( 2.494 6.880 0.883) 7.371 2.014 ( 10.051 5.892 -4.624) 12.535 2.196 ( 4.348 5.058 2.915) 7.280 2.406 ( -0.099 4.143 -0.149) 4.146 2.498 ( 8.481 -0.153 -3.598) 9.214 2.644 ( 1.532 -0.761 0.296) 1.736 2.808 ( 5.869 4.145 3.856) 8.155 3.408 ( 3.821 6.075 0.421) 7.189 4.038 ( -5.598 6.755 1.644) 8.926 4.683 ( 2.740 11.798 0.505) 12.122 4.909 ( 4.464 7.275 0.465) 8.549 4.930 ( 5.427 3.042 0.695) 6.260 5.105 ( 12.860 -1.375 1.153) 12.985 5.247 ( 5.388 8.182 -1.391) 9.895 5.500 ( 3.894 3.566 -1.964) 5.633 5.575 ( 3.366 1.019 -0.839) 3.615 5.713 ( 2.882 2.196 1.424) 3.893 10.482 ( 3.374 -13.753 1.598) 14.251 10.812 ( 4.523 -10.028 -0.368) 11.007 11.830 ( -20.618 -18.508 -0.259) 27.708 12.957 ( -29.143 -32.938 -0.399) 43.981 15.786 ( 18.608 25.161 -2.297) 31.378 16.382 ( 5.494 13.767 0.770) 14.842 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 3.055 2.649 0.820) 4.126 1.960 ( 1.797 6.370 0.965) 6.689 2.114 ( 1.366 3.873 -0.533) 4.142 2.244 ( -1.383 2.123 -0.886) 2.684 2.500 ( 10.154 7.750 0.885) 12.804 2.632 ( 3.897 -1.426 -1.550) 4.429 2.682 ( 2.971 0.414 -1.392) 3.307 2.946 ( 6.730 4.135 1.254) 7.998 3.442 ( 0.977 5.865 -0.690) 5.986 3.890 ( -8.972 7.970 0.692) 12.021 4.735 ( 2.905 12.167 0.374) 12.515 4.907 ( -1.612 6.789 1.083) 7.061 5.101 ( 8.304 4.241 0.074) 9.325 5.244 ( 2.909 2.478 -1.199) 4.005 5.443 ( 11.876 3.542 1.093) 12.442 5.569 ( 3.267 2.818 -0.519) 4.345 5.639 ( 2.570 1.227 -0.834) 2.968 5.756 ( 1.186 1.560 0.713) 2.086 10.611 ( 9.087 -15.547 0.356) 18.012 10.982 ( 13.174 -21.798 0.201) 25.470 11.441 ( -18.716 -17.427 -1.009) 25.593 12.380 ( -29.290 -35.797 -0.277) 46.253 16.096 ( 13.058 24.418 -1.287) 27.720 16.445 ( 0.929 17.223 0.617) 17.259 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 1.682 3.463 1.091) 4.001 1.987 ( 0.446 4.436 0.770) 4.524 2.136 ( 1.790 4.110 1.097) 4.615 2.189 ( -3.252 2.884 1.362) 4.555 2.640 ( 2.805 1.467 -0.107) 3.167 2.662 ( 0.051 -0.478 -0.046) 0.483 2.820 ( 10.278 4.536 -2.255) 11.458 2.982 ( -4.206 3.723 -1.395) 5.788 3.517 ( 7.364 7.443 -0.652) 10.491 3.699 ( -10.127 7.918 -0.292) 12.858 4.798 ( 3.352 10.894 0.524) 11.411 4.861 ( -2.935 8.878 0.804) 9.385 5.227 ( 4.305 4.291 -0.401) 6.092 5.270 ( -0.255 4.071 -0.941) 4.186 5.616 ( 3.756 0.974 0.030) 3.880 5.637 ( 3.131 -0.083 0.675) 3.204 5.673 ( 2.681 3.513 -0.090) 4.420 5.748 ( -2.312 1.496 0.480) 2.795 10.824 ( 12.458 -15.194 -0.473) 19.654 11.101 ( -15.759 -16.257 -0.930) 22.660 11.330 ( 21.867 -31.787 0.225) 38.583 11.819 ( -27.260 -35.899 -0.052) 45.075 16.304 ( 8.150 22.724 -0.460) 24.146 16.419 ( -3.582 20.262 0.198) 20.577 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 2.988 2.988 0.285) 4.236 2.022 ( 2.634 2.634 1.088) 3.881 2.128 ( 5.030 5.030 -2.862) 7.668 2.276 ( 1.658 1.658 -0.415) 2.382 2.503 ( 7.535 7.535 1.284) 10.733 2.548 ( 4.406 4.406 -2.981) 6.907 2.649 ( 0.987 0.987 -0.570) 1.508 2.915 ( 6.715 6.715 3.760) 10.214 3.495 ( 2.702 2.702 0.224) 3.828 4.083 ( -1.929 -1.929 1.205) 2.982 4.874 ( 6.625 6.625 1.051) 9.428 5.011 ( 5.328 5.328 -0.268) 7.540 5.046 ( 4.331 4.331 0.812) 6.179 5.123 ( 5.379 5.379 1.356) 7.727 5.419 ( 8.986 8.986 -2.395) 12.932 5.563 ( 2.757 2.757 -0.685) 3.958 5.612 ( 2.697 2.697 -0.850) 3.907 5.762 ( 2.607 2.607 1.194) 3.875 10.284 ( -4.962 -4.962 0.762) 7.059 10.690 ( -3.349 -3.349 0.476) 4.760 11.451 ( -19.507 -19.507 -0.450) 27.590 12.314 ( -32.187 -32.187 -0.177) 45.520 16.213 ( 18.276 18.276 -1.594) 25.896 16.605 ( 8.906 8.906 0.919) 12.628 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 3.104 2.981 0.985) 4.416 2.051 ( 0.784 2.912 0.915) 3.151 2.191 ( 1.617 3.556 -0.311) 3.919 2.269 ( -1.429 0.555 -0.215) 1.548 2.624 ( 3.031 1.279 -1.248) 3.519 2.651 ( 2.190 4.060 -0.180) 4.617 2.727 ( 10.619 6.732 -0.489) 12.582 3.053 ( 6.066 6.738 2.101) 9.307 3.533 ( 2.189 3.223 -0.185) 3.900 3.984 ( -7.523 1.366 -0.064) 7.647 4.955 ( 2.746 9.662 0.974) 10.092 5.043 ( -0.212 6.530 1.003) 6.610 5.182 ( 7.675 4.146 -0.451) 8.735 5.252 ( 5.576 -0.231 0.270) 5.587 5.580 ( 6.595 8.741 -0.967) 10.993 5.611 ( 2.258 1.789 0.005) 2.881 5.673 ( 3.590 1.998 -0.706) 4.168 5.805 ( 1.493 3.225 0.883) 3.662 10.299 ( 6.201 -13.485 0.093) 14.843 10.677 ( 2.446 -10.956 1.027) 11.273 11.082 ( -17.619 -18.438 -0.168) 25.503 11.702 ( -29.707 -32.789 0.044) 44.245 16.508 ( 11.934 17.509 -0.897) 21.208 16.731 ( 3.911 11.839 0.788) 12.494 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 2.010 2.712 0.906) 3.495 2.057 ( -0.366 2.597 0.762) 2.731 2.212 ( 0.988 3.307 0.682) 3.519 2.238 ( -1.607 1.954 0.783) 2.649 2.662 ( 0.954 0.605 -0.448) 1.216 2.668 ( 0.246 1.135 -0.385) 1.223 2.947 ( 10.130 8.184 -0.167) 13.024 3.088 ( -3.273 7.042 0.537) 7.784 3.627 ( 7.791 3.638 -0.656) 8.624 3.809 ( -9.754 3.037 -0.832) 10.250 5.000 ( 1.909 9.277 1.015) 9.526 5.030 ( -1.098 7.967 1.177) 8.128 5.297 ( 3.589 2.599 -0.791) 4.501 5.320 ( 1.218 1.011 -0.647) 1.710 5.647 ( 1.379 1.541 0.441) 2.114 5.654 ( 1.071 2.420 0.745) 2.750 5.757 ( 4.169 5.066 -0.685) 6.596 5.811 ( -1.159 4.393 0.307) 4.554 10.497 ( 12.756 -16.916 -0.140) 21.187 10.766 ( -14.595 -17.072 0.043) 22.460 10.811 ( 12.110 -20.920 1.027) 24.194 11.169 ( -23.654 -29.811 0.421) 38.058 16.686 ( 6.292 16.174 -0.214) 17.356 16.759 ( -1.106 14.272 0.384) 14.320 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 2.570 2.570 0.859) 3.734 2.086 ( 0.884 0.884 0.925) 1.555 2.242 ( 1.601 1.601 0.040) 2.265 2.271 ( -0.186 -0.186 0.355) 0.442 2.654 ( 1.585 1.585 -0.542) 2.306 2.682 ( 0.573 0.573 -0.802) 1.140 2.925 ( 11.156 11.156 0.456) 15.783 3.194 ( 6.525 6.525 1.564) 9.360 3.578 ( 2.078 2.078 -0.111) 2.940 3.948 ( -4.741 -4.741 -1.025) 6.783 5.095 ( 4.463 4.463 1.391) 6.464 5.138 ( 2.654 2.654 0.900) 3.860 5.268 ( 4.389 4.389 -0.697) 6.246 5.276 ( 2.908 2.908 1.180) 4.278 5.647 ( 1.814 1.814 0.343) 2.588 5.693 ( 1.182 1.182 0.286) 1.696 5.755 ( 7.121 7.121 -1.908) 10.250 5.868 ( 2.768 2.768 0.472) 3.943 10.143 ( -1.913 -1.913 0.024) 2.706 10.518 ( -5.239 -5.239 1.587) 7.578 10.741 ( -15.780 -15.780 0.721) 22.327 11.105 ( -27.477 -27.477 0.284) 38.860 16.786 ( 10.884 10.884 -0.438) 15.399 16.909 ( 6.313 6.313 0.729) 8.957 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 1.417 1.733 0.806) 2.379 2.092 ( -0.179 1.171 0.891) 1.482 2.260 ( 0.450 1.579 0.429) 1.697 2.266 ( -0.286 1.015 0.605) 1.216 2.678 ( 0.836 0.916 -0.277) 1.271 2.687 ( -0.066 0.730 -0.429) 0.850 3.130 ( 9.001 9.925 0.651) 13.415 3.248 ( -2.071 8.616 0.818) 8.899 3.659 ( 6.756 -0.224 -0.564) 6.783 3.816 ( -8.131 -2.267 -1.223) 8.529 5.148 ( 1.427 5.492 1.333) 5.829 5.160 ( 0.113 4.944 1.268) 5.105 5.333 ( 1.971 0.936 0.731) 2.301 5.335 ( 1.839 1.489 0.020) 2.367 5.679 ( 1.411 1.658 0.485) 2.230 5.698 ( -0.447 1.576 0.465) 1.702 5.866 ( 3.752 5.452 -1.284) 6.742 5.900 ( 0.158 4.200 -0.339) 4.217 10.223 ( 9.532 -9.604 0.242) 13.533 10.464 ( -13.139 -12.782 0.950) 18.355 10.484 ( 2.391 -12.877 1.646) 13.200 10.657 ( -16.522 -22.176 0.775) 27.666 16.940 ( 4.839 9.690 0.039) 10.832 16.979 ( 0.803 8.204 0.457) 8.256 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 0.711 0.711 0.942) 1.378 2.106 ( 0.222 0.222 1.010) 1.058 2.278 ( 0.413 0.413 0.423) 0.721 2.279 ( 0.278 0.278 0.432) 0.584 2.692 ( 0.467 0.467 -0.106) 0.669 2.695 ( 0.160 0.160 -0.174) 0.285 3.312 ( 7.729 7.729 0.392) 10.938 3.378 ( 2.502 2.502 0.124) 3.540 3.651 ( 1.236 1.236 -0.289) 1.771 3.733 ( -5.491 -5.491 -0.890) 7.816 5.215 ( 1.567 1.567 1.302) 2.570 5.219 ( 1.182 1.182 1.256) 2.091 5.356 ( 1.095 1.095 1.468) 2.134 5.360 ( 0.781 0.781 1.090) 1.552 5.706 ( 0.930 0.930 0.347) 1.360 5.714 ( 0.110 0.110 0.355) 0.387 5.948 ( 2.535 2.535 -1.362) 3.835 5.959 ( 1.425 1.425 -0.978) 2.240 10.148 ( 2.184 2.184 0.696) 3.166 10.288 ( -6.292 -6.292 1.839) 9.086 10.305 ( -5.127 -5.127 1.782) 7.467 10.309 ( -11.174 -11.174 0.615) 15.815 17.070 ( 3.579 3.579 0.259) 5.068 17.082 ( 2.300 2.300 0.410) 3.278 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.000 0.000 14.778) 14.778 0.730 ( -0.000 -0.000 14.778) 14.778 1.408 ( 0.000 0.000 33.001) 33.001 1.562 ( 0.000 0.000 -10.252) 10.252 1.562 ( 0.000 0.000 -10.252) 10.252 2.374 ( 0.000 0.000 5.694) 5.694 2.374 ( 0.000 0.000 5.694) 5.694 2.501 ( 0.000 0.000 -20.063) 20.063 3.198 ( 0.000 0.000 0.661) 0.661 3.544 ( 0.000 0.000 -3.592) 3.592 3.544 ( 0.000 0.000 -3.592) 3.592 3.873 ( -0.000 -0.000 1.578) 1.578 3.873 ( 0.000 0.000 1.578) 1.578 5.093 ( 0.000 0.000 -0.116) 0.116 5.093 ( -0.000 -0.000 -0.116) 0.116 5.177 ( 0.000 0.000 -1.787) 1.787 5.577 ( -0.000 -0.000 3.278) 3.278 5.836 ( 0.000 0.000 -0.856) 0.856 10.841 ( -0.000 -0.000 -1.282) 1.282 10.992 ( 0.000 0.000 0.972) 0.972 10.992 ( 0.000 0.000 0.972) 0.972 15.232 ( 0.000 0.000 -0.157) 0.157 15.232 ( -0.000 0.000 -0.157) 0.157 16.595 ( 0.000 0.000 0.559) 0.559 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 10.307 0.000 15.331) 18.474 0.892 ( 14.148 0.000 13.429) 19.507 1.454 ( 7.581 0.000 -0.001) 7.581 1.586 ( 2.577 0.000 -10.892) 11.193 1.694 ( 11.849 0.000 11.357) 16.413 2.373 ( 0.019 0.000 5.461) 5.461 2.401 ( 2.240 0.000 0.278) 2.257 2.522 ( 3.191 0.000 -9.634) 10.148 3.122 ( -5.308 0.000 0.166) 5.311 3.552 ( 0.711 0.000 -3.250) 3.326 3.698 ( 14.146 0.000 -3.562) 14.587 3.877 ( 0.469 0.000 1.370) 1.449 4.102 ( 18.882 0.000 -2.855) 19.097 5.007 ( -6.054 0.000 0.088) 6.055 5.076 ( -1.788 0.000 -0.086) 1.790 5.209 ( 1.671 0.000 -1.163) 2.036 5.560 ( -0.863 0.000 5.131) 5.204 5.752 ( -5.761 0.000 -1.063) 5.858 10.829 ( -0.947 0.000 -1.042) 1.408 11.068 ( 7.622 0.000 0.845) 7.669 11.689 ( 56.422 0.000 -7.702) 56.945 15.122 ( -17.308 0.000 2.021) 17.426 15.183 ( -4.926 0.000 -0.152) 4.928 15.980 ( -44.107 0.000 11.618) 45.612 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 8.346 0.000 9.541) 12.676 1.187 ( 13.899 0.000 11.950) 18.330 1.629 ( 7.559 0.000 -13.549) 15.515 1.672 ( 6.417 0.000 -11.565) 13.226 2.023 ( 18.982 0.000 12.543) 22.752 2.381 ( 1.041 0.000 4.650) 4.765 2.480 ( 7.131 0.000 -1.843) 7.365 2.618 ( 5.635 0.000 -0.731) 5.683 3.026 ( -4.429 0.000 -0.628) 4.473 3.563 ( 0.166 0.000 -2.185) 2.192 3.898 ( 1.926 0.000 0.670) 2.039 4.044 ( 19.699 0.000 -3.174) 19.953 4.498 ( 20.248 0.000 -3.226) 20.504 4.921 ( -1.935 0.000 0.116) 1.939 5.024 ( -3.515 0.000 -0.010) 3.515 5.231 ( 0.684 0.000 -1.836) 1.960 5.569 ( 1.796 0.000 4.549) 4.891 5.662 ( -3.084 0.000 0.534) 3.130 10.811 ( -0.648 0.000 -0.186) 0.674 11.288 ( 14.605 0.000 0.517) 14.614 12.754 ( 46.672 0.000 -5.867) 47.040 14.310 ( -53.135 0.000 9.690) 54.011 15.039 ( -9.755 0.000 -0.148) 9.756 15.552 ( -5.031 0.000 3.077) 5.898 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 13.650 0.000 -0.823) 13.675 1.400 ( 7.967 0.000 7.913) 11.229 1.756 ( 6.153 0.000 -7.074) 9.375 1.821 ( 7.334 0.000 -7.873) 10.760 2.283 ( 6.944 0.000 6.223) 9.324 2.434 ( 5.114 0.000 2.771) 5.816 2.658 ( 5.448 0.000 -3.318) 6.379 2.774 ( 13.324 0.000 1.309) 13.388 2.942 ( -4.187 0.000 -0.233) 4.193 3.548 ( -1.878 0.000 -0.824) 2.051 3.960 ( 4.390 0.000 -0.209) 4.395 4.424 ( 18.066 0.000 -2.287) 18.210 4.877 ( 18.081 0.000 -0.164) 18.081 4.934 ( 3.044 0.000 -0.610) 3.104 4.939 ( -5.106 0.000 0.079) 5.107 5.246 ( 1.326 0.000 -2.487) 2.819 5.610 ( 1.495 0.000 2.484) 2.899 5.646 ( 2.037 0.000 3.059) 3.675 10.816 ( 1.490 0.000 0.572) 1.596 11.634 ( 20.332 0.000 0.115) 20.332 13.156 ( -27.754 0.000 11.994) 30.235 13.716 ( 17.367 0.000 -10.124) 20.102 14.801 ( -14.370 0.000 -0.162) 14.371 15.510 ( -1.372 0.000 0.184) 1.384 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 5.527 0.000 3.732) 6.670 1.572 ( 16.236 0.000 -5.722) 17.215 1.890 ( 7.779 0.000 -2.879) 8.295 1.910 ( 1.411 0.000 -2.978) 3.295 2.357 ( 1.597 0.000 7.546) 7.713 2.594 ( 10.692 0.000 0.400) 10.700 2.701 ( 0.341 0.000 -2.939) 2.959 2.859 ( -4.172 0.000 0.381) 4.189 3.007 ( 7.162 0.000 -4.380) 8.395 3.488 ( -4.231 0.000 -0.023) 4.231 4.068 ( 6.523 0.000 -0.568) 6.548 4.734 ( 13.416 0.000 0.044) 13.416 4.824 ( -6.473 0.000 0.141) 6.474 5.016 ( 4.516 0.000 -0.132) 4.518 5.206 ( 15.125 0.000 0.615) 15.137 5.307 ( 5.238 0.000 -2.065) 5.630 5.639 ( 1.631 0.000 3.236) 3.623 5.710 ( 3.573 0.000 0.987) 3.707 10.880 ( 5.247 0.000 0.601) 5.281 12.076 ( 24.318 0.000 -0.225) 24.319 12.501 ( -30.713 0.000 2.219) 30.793 14.195 ( 23.350 0.000 -4.034) 23.696 14.476 ( -18.608 0.000 -0.215) 18.610 15.463 ( -3.756 0.000 -0.518) 3.792 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 5.100 0.000 1.483) 5.311 1.864 ( 12.356 0.000 -1.775) 12.483 1.893 ( -2.651 0.000 -0.914) 2.804 2.067 ( 9.392 0.000 -3.580) 10.052 2.378 ( 1.880 0.000 7.104) 7.349 2.693 ( -0.902 0.000 -3.293) 3.414 2.783 ( -3.310 0.000 0.477) 3.344 2.824 ( 11.947 0.000 -0.464) 11.956 3.029 ( -4.465 0.000 -7.241) 8.507 3.383 ( -6.417 0.000 0.120) 6.418 4.210 ( 7.774 0.000 -0.447) 7.787 4.686 ( -7.518 0.000 0.135) 7.519 4.956 ( 9.094 0.000 1.470) 9.212 5.090 ( 2.785 0.000 0.656) 2.862 5.418 ( 6.888 0.000 0.209) 6.891 5.488 ( 12.009 0.000 -1.476) 12.099 5.659 ( -0.050 0.000 3.577) 3.578 5.772 ( 2.300 0.000 -1.076) 2.539 11.027 ( 9.722 0.000 -0.324) 9.727 11.977 ( -23.074 0.000 -1.913) 23.153 12.577 ( 26.342 0.000 -0.424) 26.346 14.073 ( -22.246 0.000 -0.307) 22.248 14.601 ( 18.280 0.000 -1.754) 18.364 15.354 ( -7.383 0.000 -0.586) 7.406 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 4.934 0.000 0.376) 4.949 1.822 ( -4.329 0.000 -0.214) 4.334 2.053 ( 7.372 0.000 3.927) 8.353 2.152 ( -1.785 0.000 2.770) 3.295 2.509 ( 10.611 0.000 -2.842) 10.985 2.658 ( -3.530 0.000 -3.424) 4.918 2.753 ( 1.369 0.000 -1.286) 1.878 2.873 ( -9.618 0.000 -6.590) 11.659 3.047 ( 10.585 0.000 -0.408) 10.593 3.236 ( -8.549 0.000 -0.104) 8.550 4.369 ( 8.267 0.000 -0.183) 8.269 4.531 ( -8.147 0.000 0.030) 8.147 5.085 ( 4.030 0.000 1.110) 4.180 5.121 ( 0.158 0.000 0.763) 0.780 5.541 ( 5.527 0.000 2.442) 6.043 5.628 ( -3.098 0.000 3.176) 4.437 5.686 ( 7.634 0.000 -2.369) 7.993 5.780 ( -1.910 0.000 -2.234) 2.939 11.261 ( 13.997 0.000 -1.774) 14.109 11.576 ( -18.034 0.000 -2.738) 18.240 13.099 ( 26.472 0.000 -0.471) 26.476 13.607 ( -24.985 0.000 -0.410) 24.989 14.922 ( 14.476 0.000 -0.838) 14.500 15.173 ( -11.037 0.000 -0.564) 11.051 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 2.184 2.184 15.705) 16.005 1.005 ( 11.732 11.732 8.096) 18.462 1.548 ( 6.572 6.572 -13.021) 15.998 1.642 ( 3.805 3.805 -9.259) 10.709 1.781 ( 11.131 11.131 18.619) 24.382 2.418 ( 4.023 4.023 2.306) 6.139 2.439 ( 3.108 3.108 4.973) 6.637 2.511 ( 0.345 0.345 -8.227) 8.242 3.032 ( -6.269 -6.269 1.371) 8.971 3.664 ( 5.443 5.443 -3.803) 8.586 3.737 ( 8.748 8.748 -2.538) 12.630 4.045 ( 7.377 7.377 1.374) 10.522 4.150 ( 10.812 10.812 -5.609) 16.287 4.945 ( -4.207 -4.207 0.553) 5.975 5.084 ( -0.397 -0.397 -0.420) 0.702 5.217 ( 0.779 0.779 -1.158) 1.598 5.553 ( -0.235 -0.235 5.144) 5.155 5.708 ( -3.577 -3.577 -0.818) 5.124 10.811 ( -1.193 -1.193 -1.583) 2.313 10.960 ( -1.904 -1.904 1.913) 3.303 12.313 ( 46.941 46.941 -8.520) 66.930 14.937 ( -29.422 -29.422 8.270) 42.423 15.037 ( -9.917 -9.917 -0.276) 14.027 15.742 ( -11.411 -11.411 7.861) 17.951 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 7.905 -0.886 6.139) 10.048 1.295 ( 15.354 8.623 7.089) 18.983 1.655 ( 4.708 1.693 -10.528) 11.657 1.724 ( 5.451 5.119 -9.858) 12.374 2.063 ( 13.501 3.590 10.870) 17.701 2.441 ( -0.974 4.714 1.133) 4.945 2.557 ( 8.711 5.602 -1.649) 10.487 2.609 ( 9.217 2.133 4.056) 10.294 2.929 ( -4.113 -7.339 1.016) 8.474 3.692 ( 0.032 11.759 -2.199) 11.963 4.049 ( 15.618 3.395 -1.501) 16.053 4.091 ( 4.618 13.987 -1.351) 14.792 4.502 ( 19.710 0.546 -3.451) 20.018 4.887 ( -1.283 -2.214 0.408) 2.591 5.054 ( -2.367 1.948 -0.551) 3.115 5.234 ( 0.848 0.353 -1.765) 1.990 5.564 ( 1.193 -0.581 3.461) 3.706 5.645 ( -2.158 -1.416 1.334) 2.906 10.794 ( -0.699 -1.558 -0.334) 1.740 11.046 ( 10.086 -16.199 1.068) 19.112 13.182 ( 35.331 31.967 -0.393) 47.648 14.108 ( -42.348 -17.847 4.898) 46.215 14.821 ( -12.720 -17.343 -0.235) 21.508 15.680 ( 1.214 9.595 1.819) 9.841 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 14.236 -0.025 -2.167) 14.400 1.533 ( 8.500 9.702 6.231) 14.325 1.748 ( 5.026 -0.113 -5.586) 7.515 1.871 ( 8.555 4.380 -8.675) 12.947 2.258 ( 7.122 -1.809 6.303) 9.681 2.441 ( 1.683 0.975 0.376) 1.982 2.671 ( 3.710 0.191 -1.020) 3.852 2.862 ( -2.928 -6.488 0.637) 7.147 2.878 ( 14.665 10.211 2.385) 18.028 3.673 ( -2.114 11.624 -0.554) 11.828 4.109 ( 2.377 13.322 -0.591) 13.546 4.438 ( 18.063 1.631 -2.198) 18.269 4.872 ( 13.444 -0.981 0.578) 13.492 4.891 ( 4.648 -0.830 -0.367) 4.736 5.008 ( -1.278 3.728 -0.726) 4.007 5.257 ( 1.904 1.173 -2.258) 3.178 5.584 ( 0.944 -2.486 1.796) 3.209 5.649 ( 2.332 0.305 2.897) 3.732 10.793 ( 1.036 -2.238 0.719) 2.568 11.328 ( 17.979 -24.316 0.205) 30.241 13.067 ( -35.612 -11.373 9.974) 38.692 14.047 ( 26.289 29.764 -8.539) 40.619 14.533 ( -16.607 -22.051 -0.396) 27.608 15.709 ( 0.939 15.251 0.315) 15.283 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 13.494 2.091 -2.394) 13.864 1.673 ( 7.668 7.620 -0.144) 10.811 1.859 ( 6.064 -0.798 -2.262) 6.521 1.990 ( 3.240 5.504 -3.177) 7.134 2.357 ( 2.646 0.028 6.328) 6.859 2.541 ( 8.310 -3.787 -1.662) 9.282 2.724 ( 2.320 1.514 -0.913) 2.917 2.808 ( -2.600 -4.254 0.536) 5.015 3.090 ( 5.814 7.594 -2.387) 9.857 3.604 ( -4.922 10.818 0.229) 11.888 4.179 ( 4.737 10.334 -0.721) 11.390 4.748 ( 13.043 1.474 0.105) 13.127 4.836 ( -4.460 1.327 0.022) 4.653 5.041 ( 3.640 2.347 -0.329) 4.344 5.206 ( 15.305 -0.120 1.251) 15.356 5.326 ( 5.305 1.999 -1.837) 5.959 5.615 ( 2.167 -2.353 2.088) 3.820 5.706 ( 3.014 -0.169 1.051) 3.197 10.847 ( 4.705 -3.315 0.720) 5.801 11.733 ( 22.860 -28.787 -0.155) 36.760 12.414 ( -29.376 -8.748 1.632) 30.695 14.168 ( -20.376 -25.971 -0.444) 33.013 14.539 ( 22.385 29.352 -3.665) 37.095 15.699 ( -2.133 18.796 -0.128) 18.917 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 5.079 5.674 1.279) 7.722 1.867 ( 7.468 1.000 0.111) 7.535 1.936 ( 2.435 3.419 -2.087) 4.688 2.086 ( 7.721 2.023 -3.440) 8.691 2.392 ( 2.603 1.468 6.172) 6.858 2.663 ( 2.349 -2.558 -2.678) 4.386 2.752 ( -2.020 -2.660 0.426) 3.367 2.826 ( 6.929 0.815 -2.414) 7.383 3.111 ( -2.270 7.225 -4.185) 8.653 3.482 ( -7.346 9.293 0.061) 11.846 4.292 ( 6.567 7.837 -0.407) 10.233 4.716 ( -6.647 3.050 0.264) 7.318 4.973 ( 9.027 1.760 1.163) 9.271 5.108 ( 2.713 1.788 0.439) 3.279 5.437 ( 6.861 1.804 0.079) 7.095 5.487 ( 11.560 -0.140 -0.583) 11.576 5.650 ( 0.766 -1.020 2.720) 3.004 5.757 ( 1.934 -1.144 -1.102) 2.503 10.984 ( 9.231 -4.363 -0.198) 10.212 11.908 ( -22.380 -6.920 -1.839) 23.498 12.214 ( 25.559 -31.220 -0.362) 40.350 13.734 ( -23.621 -29.077 -0.481) 37.466 14.929 ( 17.467 27.861 -1.702) 32.928 15.620 ( -6.010 21.677 -0.238) 22.496 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 4.192 4.596 0.421) 6.235 1.856 ( -3.543 3.180 0.113) 4.762 2.066 ( 6.753 1.316 3.801) 7.861 2.158 ( -1.740 0.680 2.416) 3.054 2.533 ( 10.594 2.444 -2.332) 11.120 2.667 ( -2.187 0.819 -2.133) 3.163 2.731 ( 1.388 -1.936 -1.321) 2.724 2.840 ( -7.032 -1.642 -6.304) 9.586 3.146 ( 7.625 8.283 -0.843) 11.290 3.320 ( -8.954 7.916 -0.293) 11.956 4.430 ( 7.406 6.037 -0.094) 9.555 4.577 ( -7.391 4.555 0.115) 8.682 5.102 ( 4.035 1.682 0.923) 4.468 5.138 ( 0.117 1.721 0.599) 1.826 5.554 ( 5.153 1.272 2.076) 5.699 5.632 ( -2.530 0.359 2.497) 3.573 5.678 ( 7.186 -0.815 -1.624) 7.412 5.764 ( -1.688 -1.409 -2.109) 3.047 11.209 ( 13.598 -5.240 -1.574) 14.658 11.516 ( -17.652 -5.978 -2.505) 18.804 12.729 ( 26.533 -32.010 -0.423) 41.579 13.246 ( -25.792 -31.195 -0.465) 40.479 15.233 ( 13.552 26.203 -0.783) 29.510 15.463 ( -9.880 24.151 -0.373) 26.096 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 8.271 8.271 -1.607) 11.807 1.510 ( 12.726 12.726 3.719) 18.378 1.694 ( 2.553 2.553 -6.623) 7.544 1.838 ( 6.055 6.055 -8.128) 11.807 2.145 ( 4.483 4.483 8.432) 10.549 2.494 ( -1.242 -1.242 -5.127) 5.420 2.592 ( 4.261 4.261 4.000) 7.233 2.807 ( -4.552 -4.552 1.588) 6.631 2.838 ( 15.045 15.045 5.755) 22.041 3.911 ( 6.379 6.379 -1.780) 9.196 4.160 ( 11.674 11.674 -1.346) 16.564 4.386 ( 9.845 9.845 1.938) 14.057 4.560 ( 9.053 9.053 -4.606) 13.606 4.863 ( 0.025 0.025 0.324) 0.326 5.077 ( 0.320 0.320 -1.135) 1.222 5.250 ( 1.421 1.421 -1.684) 2.622 5.544 ( -1.326 -1.326 1.090) 2.168 5.631 ( 0.513 0.513 2.893) 2.983 10.760 ( -1.928 -1.928 0.703) 2.815 10.834 ( -3.865 -3.865 0.695) 5.510 13.328 ( -25.029 -25.029 14.499) 38.251 14.121 ( 27.243 27.243 -11.548) 40.221 14.454 ( -19.644 -19.644 -0.481) 27.784 15.864 ( 8.598 8.598 0.865) 12.190 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 14.872 8.424 -5.923) 18.089 1.729 ( 7.828 9.449 3.961) 12.894 1.763 ( 4.409 1.958 -3.210) 5.795 1.983 ( 9.087 6.992 -7.959) 13.957 2.236 ( 4.990 -0.237 6.603) 8.280 2.455 ( -1.420 -0.272 -3.045) 3.370 2.683 ( 3.673 0.995 2.918) 4.795 2.752 ( -0.880 -3.175 0.757) 3.381 3.112 ( 11.620 12.208 3.125) 17.141 3.939 ( -1.869 13.301 0.127) 13.432 4.390 ( 4.378 11.983 0.221) 12.760 4.525 ( 12.812 9.875 -1.738) 16.269 4.849 ( 12.649 -1.300 1.558) 12.811 4.892 ( 5.909 0.757 -0.464) 5.975 5.076 ( 0.038 3.012 -1.406) 3.324 5.295 ( 3.390 2.872 -1.701) 4.757 5.530 ( 0.399 -2.358 0.150) 2.397 5.662 ( 2.350 1.185 2.357) 3.533 10.724 ( -0.756 -5.750 2.141) 6.182 10.895 ( 8.803 -15.912 -0.674) 18.197 12.731 ( -30.886 -21.282 5.619) 37.927 14.045 ( -22.018 -26.411 -0.515) 34.389 14.693 ( 27.202 32.736 -5.775) 42.952 16.005 ( 5.580 14.023 0.504) 15.100 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 15.178 7.827 -4.459) 17.650 1.831 ( 3.046 7.129 1.290) 7.859 1.867 ( 7.073 2.256 -1.813) 7.642 2.109 ( 2.306 6.391 -2.132) 7.121 2.360 ( 5.886 0.489 3.344) 6.788 2.476 ( 5.114 -2.558 -2.522) 6.250 2.708 ( -0.242 -3.437 1.306) 3.684 2.787 ( 3.566 3.209 0.805) 4.864 3.263 ( 3.457 8.991 -0.288) 9.637 3.858 ( -6.247 13.470 0.944) 14.878 4.429 ( 2.150 14.043 -0.263) 14.209 4.799 ( 11.989 4.023 0.101) 12.647 4.879 ( -0.827 3.000 0.082) 3.113 5.099 ( 2.740 3.237 -1.113) 4.385 5.195 ( 15.675 -0.964 2.583) 15.916 5.385 ( 5.524 3.942 -1.267) 6.904 5.563 ( 2.694 -2.343 -0.620) 3.623 5.711 ( 2.354 0.830 1.181) 2.762 10.746 ( 3.203 -7.484 1.283) 8.241 11.153 ( 16.910 -26.561 -0.312) 31.489 12.170 ( -25.886 -15.537 0.561) 30.196 13.586 ( -24.671 -31.770 -0.541) 40.228 15.165 ( 20.913 31.718 -3.013) 38.111 16.077 ( 1.590 18.348 0.383) 18.421 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 4.735 7.943 1.048) 9.306 1.903 ( 4.445 2.449 1.620) 5.327 2.011 ( 5.569 4.074 -2.297) 7.272 2.145 ( 3.475 3.691 -2.709) 5.748 2.437 ( 4.728 3.208 3.831) 6.879 2.611 ( 5.630 -2.349 -2.966) 6.783 2.699 ( -0.571 -2.238 0.575) 2.380 2.871 ( 3.989 3.737 -1.393) 5.640 3.274 ( -0.643 8.634 -1.689) 8.821 3.702 ( -9.221 11.865 0.352) 15.031 4.494 ( 4.363 12.092 -0.118) 12.856 4.803 ( -4.442 5.658 0.649) 7.223 5.025 ( 8.763 3.442 0.418) 9.424 5.157 ( 2.593 3.038 -0.377) 4.012 5.470 ( 11.474 0.069 0.861) 11.506 5.498 ( 5.983 2.651 0.679) 6.579 5.620 ( 2.578 -1.552 -0.413) 3.037 5.746 ( 0.944 0.293 -0.160) 1.001 10.855 ( 7.941 -8.849 0.142) 11.890 11.543 ( 22.375 -33.670 -0.161) 40.427 11.713 ( -20.794 -12.829 -1.616) 24.486 13.079 ( -26.683 -35.641 -0.493) 44.525 15.523 ( 15.696 30.181 -1.556) 34.054 16.065 ( -2.776 22.070 0.247) 22.245 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 2.376 6.095 0.552) 6.565 1.930 ( -1.374 3.925 0.783) 4.232 2.106 ( 4.927 2.693 3.148) 6.437 2.179 ( -1.632 1.392 1.480) 2.606 2.599 ( 9.214 3.676 -0.440) 9.930 2.681 ( -1.324 -0.151 0.334) 1.373 2.695 ( 4.719 -0.318 -3.289) 5.761 2.850 ( -6.951 3.061 -4.863) 9.019 3.329 ( 7.129 9.664 -0.756) 12.033 3.509 ( -10.073 10.301 -0.363) 14.412 4.593 ( 5.510 10.083 0.141) 11.492 4.703 ( -5.519 7.999 0.361) 9.724 5.150 ( 3.958 3.154 0.343) 5.073 5.186 ( 0.106 3.049 -0.005) 3.050 5.589 ( 3.989 2.128 1.184) 4.674 5.639 ( -0.565 0.261 0.296) 0.689 5.660 ( 6.376 -0.729 0.324) 6.425 5.740 ( -1.813 -0.514 -1.072) 2.168 11.057 ( 12.529 -10.126 -1.059) 16.144 11.345 ( -16.635 -11.326 -1.865) 20.211 12.021 ( 25.852 -37.292 -0.222) 45.377 12.546 ( -27.247 -37.701 -0.363) 46.517 15.787 ( 11.291 28.060 -0.653) 30.253 15.968 ( -7.095 25.327 -0.071) 26.302 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 13.695 13.695 -7.101) 20.628 1.812 ( 3.672 3.672 -1.947) 5.545 1.895 ( 6.054 6.054 2.944) 9.054 2.151 ( 9.764 9.764 -6.389) 15.215 2.247 ( 1.451 1.451 5.887) 6.235 2.436 ( -0.852 -0.852 -2.992) 3.225 2.666 ( -1.273 -1.273 1.947) 2.652 2.783 ( 4.127 4.127 2.388) 6.306 3.318 ( 8.023 8.023 2.027) 11.526 4.112 ( 3.102 3.102 1.316) 4.580 4.577 ( 9.247 9.247 -0.169) 13.078 4.821 ( 11.644 11.644 2.351) 16.634 4.825 ( 4.823 4.823 0.608) 6.848 4.925 ( 2.728 2.728 -0.227) 3.865 5.128 ( 2.549 2.549 -2.347) 4.301 5.371 ( 4.782 4.782 -1.158) 6.862 5.509 ( 0.415 0.415 -1.324) 1.449 5.696 ( 2.126 2.126 1.686) 3.447 10.561 ( -6.838 -6.838 2.738) 10.051 10.763 ( -0.951 -0.951 -1.145) 1.766 12.279 ( -23.729 -23.729 1.915) 33.613 13.509 ( -27.968 -27.968 -0.486) 39.555 15.281 ( 26.612 26.612 -3.706) 37.817 16.244 ( 10.104 10.104 0.686) 14.306 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 11.483 9.436 -2.872) 15.137 1.909 ( 6.229 4.500 -2.043) 7.952 1.976 ( 3.434 5.314 0.791) 6.376 2.227 ( -0.640 4.799 0.216) 4.846 2.389 ( 9.791 2.863 -1.354) 10.291 2.453 ( 3.500 0.836 -0.690) 3.664 2.658 ( 0.310 -1.417 0.806) 1.659 2.872 ( 4.928 5.101 2.412) 7.491 3.416 ( 2.075 6.161 0.293) 6.508 4.073 ( -6.145 7.055 1.611) 9.494 4.696 ( 2.565 12.410 0.659) 12.689 4.915 ( 8.683 7.239 0.088) 11.305 4.949 ( 1.205 4.093 0.977) 4.377 5.130 ( 8.966 -0.474 1.213) 9.060 5.216 ( 10.163 4.608 -1.494) 11.258 5.473 ( 5.175 4.709 -0.463) 7.012 5.545 ( 3.044 0.769 -1.968) 3.705 5.740 ( 2.118 1.996 1.078) 3.104 10.516 ( 1.983 -14.568 1.596) 14.789 10.804 ( 5.308 -9.084 -0.371) 10.528 11.824 ( -22.127 -19.079 -0.264) 29.218 12.948 ( -29.033 -32.707 -0.393) 43.735 15.736 ( 19.869 25.937 -2.302) 32.754 16.398 ( 5.464 14.069 0.761) 15.112 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 4.324 2.847 1.686) 5.445 1.981 ( 1.456 6.262 1.015) 6.509 2.096 ( 5.762 4.553 -1.331) 7.463 2.216 ( 0.170 3.160 -1.571) 3.533 2.526 ( 7.304 5.848 1.495) 9.476 2.583 ( 6.470 0.008 -2.568) 6.961 2.673 ( 1.242 -0.357 0.107) 1.296 2.967 ( 3.646 5.844 0.757) 6.929 3.428 ( 0.590 6.691 -0.639) 6.747 3.904 ( -10.297 7.693 0.576) 12.867 4.743 ( 2.877 12.748 0.395) 13.074 4.931 ( -1.915 7.053 1.109) 7.392 5.101 ( 8.136 3.986 -0.045) 9.060 5.218 ( 2.823 2.780 -1.271) 4.161 5.470 ( 12.013 1.380 1.480) 12.182 5.563 ( 3.983 3.081 0.130) 5.037 5.614 ( 3.347 1.329 -1.627) 3.952 5.770 ( 0.695 2.080 0.587) 2.270 10.618 ( 7.891 -15.700 0.354) 17.576 10.986 ( 13.535 -21.011 0.200) 24.995 11.419 ( -18.986 -16.637 -1.040) 25.265 12.374 ( -29.097 -35.451 -0.251) 45.864 16.068 ( 14.047 24.789 -1.281) 28.521 16.458 ( 0.622 17.528 0.615) 17.550 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 0.945 3.931 1.047) 4.176 2.003 ( 0.393 3.964 0.715) 4.047 2.167 ( 2.814 3.391 2.028) 4.851 2.212 ( -1.328 1.970 0.612) 2.453 2.639 ( 2.679 0.555 -0.044) 2.736 2.659 ( 0.488 -0.629 -0.228) 0.828 2.774 ( 10.095 7.155 -2.014) 12.537 2.950 ( -5.934 6.649 -1.531) 9.043 3.503 ( 7.483 7.517 -0.634) 10.626 3.692 ( -10.816 7.590 -0.408) 13.219 4.809 ( 3.603 11.370 0.489) 11.937 4.878 ( -3.278 9.382 0.768) 9.968 5.219 ( 3.707 3.518 -0.402) 5.126 5.250 ( 0.259 3.257 -0.908) 3.391 5.623 ( 2.858 1.233 0.548) 3.160 5.645 ( 1.591 0.620 0.110) 1.711 5.673 ( 5.414 2.440 0.070) 5.939 5.757 ( -2.301 2.127 0.374) 3.156 10.813 ( 11.783 -14.693 -0.500) 18.841 11.080 ( -15.417 -15.207 -0.974) 21.677 11.335 ( 21.653 -31.067 0.248) 37.869 11.819 ( -26.953 -35.413 -0.012) 44.503 16.294 ( 8.968 22.973 -0.454) 24.666 16.423 ( -4.181 20.518 0.199) 20.941 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 4.194 4.194 1.039) 6.021 2.047 ( 2.342 2.342 1.236) 3.535 2.059 ( 8.497 8.497 -3.710) 12.576 2.269 ( 0.019 0.019 -0.214) 0.216 2.483 ( 6.090 6.090 -2.928) 9.097 2.530 ( 6.929 6.929 1.180) 9.870 2.649 ( 0.328 0.328 0.263) 0.533 2.982 ( 6.042 6.042 2.689) 8.958 3.498 ( 2.336 2.336 0.120) 3.305 4.109 ( -3.094 -3.094 1.222) 4.543 4.897 ( 7.062 7.062 1.074) 10.044 5.016 ( 4.885 4.885 0.748) 6.949 5.052 ( 4.014 4.014 -0.221) 5.680 5.162 ( 4.652 4.652 2.522) 7.046 5.358 ( 9.491 9.491 -3.571) 13.889 5.553 ( 3.214 3.214 -0.229) 4.551 5.593 ( 3.684 3.684 -0.997) 5.305 5.785 ( 2.398 2.398 0.931) 3.516 10.300 ( -5.821 -5.821 0.756) 8.267 10.700 ( -2.566 -2.566 0.484) 3.661 11.441 ( -19.381 -19.381 -0.450) 27.413 12.311 ( -31.952 -31.952 -0.177) 45.187 16.178 ( 19.039 19.039 -1.596) 26.972 16.625 ( 8.924 8.924 0.916) 12.654 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 3.175 2.728 1.176) 4.348 2.072 ( 0.556 2.879 0.971) 3.088 2.184 ( 3.847 4.074 -0.318) 5.612 2.261 ( -0.477 1.384 -0.567) 1.571 2.591 ( 4.301 1.965 -1.716) 5.030 2.652 ( 1.268 2.234 0.168) 2.574 2.724 ( 10.708 8.455 0.070) 13.644 3.094 ( 4.306 6.943 1.733) 8.351 3.528 ( 1.761 3.490 -0.216) 3.915 3.983 ( -8.844 0.243 -0.055) 8.847 4.976 ( 2.559 10.433 0.980) 10.787 5.067 ( 0.322 6.263 1.180) 6.381 5.173 ( 7.225 3.425 -0.435) 8.008 5.257 ( 3.966 1.641 0.258) 4.300 5.556 ( 9.459 7.021 -1.276) 11.848 5.612 ( 2.925 2.217 0.004) 3.670 5.661 ( 2.944 2.592 -0.451) 3.948 5.823 ( 1.147 3.115 0.759) 3.405 10.301 ( 5.638 -13.706 0.089) 14.821 10.699 ( 2.828 -10.143 1.031) 10.580 11.078 ( -17.251 -17.415 -0.182) 24.514 11.703 ( -29.414 -32.481 0.057) 43.821 16.489 ( 12.696 17.978 -0.897) 22.027 16.748 ( 3.612 11.903 0.788) 12.464 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 1.703 2.445 0.895) 3.111 2.073 ( -0.435 2.706 0.759) 2.844 2.230 ( 1.428 2.737 1.053) 3.262 2.251 ( -0.723 1.779 0.413) 1.964 2.648 ( 1.667 0.760 -0.738) 1.975 2.663 ( 0.026 0.739 -0.163) 0.758 2.944 ( 10.468 9.749 -0.073) 14.305 3.099 ( -4.357 8.262 0.477) 9.352 3.613 ( 7.276 3.613 -0.640) 8.149 3.791 ( -10.035 2.414 -0.831) 10.354 5.022 ( 2.110 9.869 1.001) 10.142 5.056 ( -1.245 8.321 1.240) 8.504 5.281 ( 3.384 2.765 -0.708) 4.427 5.305 ( 0.764 2.282 -0.701) 2.506 5.656 ( 1.976 1.931 0.332) 2.783 5.671 ( 0.828 2.062 0.942) 2.414 5.740 ( 5.544 4.287 -0.879) 7.063 5.817 ( -1.986 3.816 0.307) 4.313 10.494 ( 12.838 -16.594 -0.176) 20.981 10.767 ( -14.641 -16.032 -0.012) 21.711 10.834 ( 11.683 -20.026 1.061) 23.209 11.179 ( -23.032 -29.299 0.474) 37.271 16.682 ( 7.011 16.452 -0.211) 17.885 16.767 ( -1.671 14.417 0.386) 14.519 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 2.403 2.403 0.860) 3.506 2.106 ( 0.893 0.893 0.972) 1.593 2.245 ( 2.077 2.077 0.265) 2.950 2.276 ( 0.331 0.331 0.091) 0.477 2.635 ( 2.230 2.230 -1.090) 3.337 2.673 ( 0.686 0.686 -0.156) 0.982 2.935 ( 11.449 11.449 0.470) 16.198 3.225 ( 5.568 5.568 1.346) 7.989 3.576 ( 1.985 1.985 -0.103) 2.809 3.926 ( -5.512 -5.512 -1.035) 7.863 5.128 ( 4.566 4.566 1.654) 6.666 5.160 ( 3.033 3.033 1.171) 4.446 5.251 ( 4.735 4.735 -0.938) 6.762 5.302 ( 2.873 2.873 1.293) 4.264 5.654 ( 2.101 2.101 0.338) 2.990 5.699 ( 1.399 1.399 0.248) 1.994 5.711 ( 7.519 7.519 -2.248) 10.869 5.878 ( 2.131 2.131 0.483) 3.052 10.143 ( -1.846 -1.846 0.021) 2.611 10.552 ( -4.849 -4.849 1.593) 7.040 10.756 ( -14.958 -14.958 0.719) 21.166 11.111 ( -27.237 -27.237 0.284) 38.520 16.777 ( 11.407 11.407 -0.439) 16.139 16.925 ( 6.124 6.124 0.730) 8.691 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 1.470 1.803 0.808) 2.462 2.112 ( -0.288 1.356 0.914) 1.660 2.270 ( 0.680 1.390 0.570) 1.649 2.278 ( -0.125 0.920 0.467) 1.039 2.669 ( 1.164 1.223 -0.515) 1.765 2.680 ( -0.005 0.896 -0.190) 0.916 3.143 ( 9.093 10.059 0.609) 13.573 3.264 ( -2.420 8.081 0.706) 8.465 3.647 ( 5.892 0.062 -0.539) 5.917 3.789 ( -7.767 -2.367 -1.228) 8.212 5.180 ( 1.394 5.820 1.614) 6.198 5.190 ( 0.348 5.036 1.544) 5.279 5.332 ( 2.721 2.638 -0.246) 3.798 5.347 ( 1.110 2.154 0.572) 2.490 5.690 ( 1.482 1.520 0.503) 2.182 5.708 ( -0.294 1.326 0.472) 1.438 5.837 ( 4.798 5.050 -1.436) 7.112 5.893 ( -0.925 3.434 -0.324) 3.571 10.228 ( 9.957 -9.110 0.215) 13.497 10.483 ( -13.851 -11.889 0.872) 18.274 10.520 ( 2.066 -12.450 1.673) 12.731 10.674 ( -15.329 -21.934 0.851) 26.773 16.941 ( 5.345 9.955 0.039) 11.299 16.989 ( 0.411 8.217 0.458) 8.240 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 0.886 0.886 0.958) 1.578 2.128 ( 0.262 0.262 1.039) 1.103 2.287 ( 0.377 0.377 0.428) 0.684 2.288 ( 0.204 0.204 0.429) 0.517 2.689 ( 0.659 0.659 -0.200) 0.953 2.693 ( 0.279 0.279 -0.083) 0.403 3.319 ( 7.110 7.110 0.281) 10.059 3.380 ( 2.047 2.047 -0.008) 2.895 3.645 ( 1.165 1.165 -0.273) 1.670 3.714 ( -4.707 -4.707 -0.896) 6.717 5.249 ( 1.569 1.569 1.889) 2.915 5.251 ( 1.343 1.343 1.792) 2.611 5.379 ( 1.639 1.639 0.635) 2.403 5.384 ( 1.132 1.132 1.071) 1.926 5.713 ( 0.834 0.834 0.385) 1.240 5.722 ( 0.067 0.067 0.323) 0.336 5.917 ( 2.760 2.760 -1.500) 4.181 5.937 ( 0.774 0.774 -1.036) 1.507 10.163 ( 2.613 2.613 0.640) 3.750 10.322 ( -11.090 -11.090 0.611) 15.695 10.328 ( -5.968 -5.968 1.841) 8.638 10.344 ( -5.204 -5.204 1.844) 7.587 17.076 ( 3.788 3.788 0.259) 5.364 17.091 ( 2.186 2.186 0.410) 3.119 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 0.000 0.000) 0.000 0.900 ( -0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 -0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.889 ( -0.000 -0.000 0.000) 0.000 3.889 ( -0.000 -0.000 0.000) 0.000 5.092 ( 0.000 -0.000 0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.612 ( 0.000 -0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 10.827 ( 0.000 0.000 0.000) 0.000 11.003 ( 0.000 0.000 0.000) 0.000 11.003 ( 0.000 0.000 0.000) 0.000 15.230 ( 0.000 0.000 0.000) 0.000 15.230 ( 0.000 0.000 0.000) 0.000 16.601 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 14.596 0.000 0.000) 14.596 1.109 ( 17.451 0.000 0.000) 17.451 1.320 ( -8.508 0.000 0.000) 8.508 1.445 ( 0.822 0.000 0.000) 0.822 2.040 ( 9.145 0.000 0.000) 9.145 2.164 ( 6.110 0.000 -0.000) 6.110 2.429 ( -0.256 0.000 0.000) 0.256 2.503 ( 6.144 0.000 0.000) 6.144 3.125 ( -5.872 0.000 0.000) 5.872 3.517 ( 1.080 0.000 0.000) 1.080 3.661 ( 14.346 0.000 0.000) 14.346 3.891 ( 0.256 0.000 0.000) 0.256 4.079 ( 16.943 0.000 0.000) 16.943 5.007 ( -5.743 0.000 0.000) 5.743 5.075 ( -1.756 0.000 0.000) 1.756 5.196 ( 1.612 0.000 0.000) 1.612 5.612 ( 0.029 0.000 0.000) 0.029 5.739 ( -5.961 0.000 0.000) 5.961 10.818 ( -0.603 0.000 0.000) 0.603 11.077 ( 7.489 0.000 0.000) 7.489 11.625 ( 53.058 0.000 0.000) 53.058 15.138 ( -13.735 0.000 0.000) 13.735 15.181 ( -4.922 0.000 0.000) 4.922 16.081 ( -41.702 0.000 0.000) 41.702 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -2.087 0.000 0.000) 2.087 1.397 ( 17.940 0.000 0.000) 17.940 1.443 ( 14.643 0.000 -0.000) 14.643 1.470 ( 1.682 0.000 -0.000) 1.682 2.219 ( 8.447 0.000 0.000) 8.447 2.370 ( 14.100 0.000 -0.000) 14.100 2.428 ( 0.390 0.000 0.000) 0.390 2.632 ( 6.509 0.000 0.000) 6.509 3.021 ( -4.522 0.000 0.000) 4.522 3.540 ( 0.888 0.000 0.000) 0.888 3.905 ( 1.463 0.000 0.000) 1.463 4.012 ( 20.039 0.000 0.000) 20.039 4.469 ( 21.210 0.000 0.000) 21.210 4.921 ( -2.301 0.000 0.000) 2.301 5.023 ( -3.466 0.000 0.000) 3.466 5.211 ( 0.204 0.000 0.000) 0.204 5.616 ( 0.543 0.000 0.000) 0.543 5.666 ( -1.201 0.000 0.000) 1.201 10.808 ( -0.141 0.000 0.000) 0.141 11.293 ( 14.392 0.000 0.000) 14.392 12.703 ( 50.942 0.000 -0.000) 50.942 14.400 ( -55.761 0.000 0.000) 55.761 15.037 ( -9.756 0.000 0.000) 9.756 15.582 ( -8.051 0.000 0.000) 8.051 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 8.471 0.000 0.000) 8.471 1.511 ( 2.586 0.000 0.000) 2.586 1.678 ( 9.978 0.000 0.000) 9.978 1.712 ( 12.938 0.000 0.000) 12.938 2.362 ( 5.944 0.000 0.000) 5.944 2.463 ( 3.849 0.000 0.000) 3.849 2.610 ( 6.673 0.000 0.000) 6.673 2.786 ( 10.492 0.000 0.000) 10.492 2.941 ( -3.868 0.000 0.000) 3.868 3.539 ( -1.231 0.000 0.000) 1.231 3.958 ( 4.019 0.000 0.000) 4.019 4.404 ( 19.020 0.000 0.000) 19.020 4.874 ( 19.296 0.000 0.000) 19.296 4.926 ( 2.674 0.000 0.000) 2.674 4.939 ( -5.062 0.000 0.000) 5.062 5.222 ( 1.408 0.000 0.000) 1.408 5.637 ( 1.648 0.000 0.000) 1.648 5.676 ( 1.715 0.000 0.000) 1.715 10.822 ( 1.757 0.000 0.000) 1.757 11.635 ( 20.118 0.000 0.000) 20.118 13.337 ( -48.539 0.000 0.000) 48.539 13.555 ( 36.032 0.000 0.000) 36.032 14.799 ( -14.387 0.000 0.000) 14.387 15.511 ( -2.020 0.000 0.000) 2.020 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 15.844 0.000 0.000) 15.844 1.571 ( 3.475 0.000 0.000) 3.475 1.860 ( 8.774 0.000 0.000) 8.774 1.874 ( 3.625 0.000 0.000) 3.625 2.448 ( 2.771 0.000 0.000) 2.771 2.598 ( 9.785 0.000 0.000) 9.785 2.656 ( -0.091 0.000 0.000) 0.091 2.864 ( -3.978 0.000 0.000) 3.978 2.959 ( 4.663 0.000 0.000) 4.663 3.487 ( -3.995 0.000 0.000) 3.995 4.062 ( 6.491 0.000 0.000) 6.491 4.739 ( 14.668 0.000 0.000) 14.668 4.826 ( -6.454 0.000 0.000) 6.454 5.010 ( 5.036 0.000 0.000) 5.036 5.208 ( 14.463 0.000 0.000) 14.463 5.289 ( 5.877 0.000 0.000) 5.877 5.682 ( 2.761 0.000 0.000) 2.761 5.713 ( 1.612 0.000 -0.000) 1.612 10.886 ( 5.008 0.000 0.000) 5.008 12.073 ( 24.167 0.000 0.000) 24.167 12.526 ( -34.408 0.000 0.000) 34.408 14.151 ( 25.428 0.000 0.000) 25.428 14.474 ( -18.649 0.000 0.000) 18.649 15.457 ( -3.883 0.000 0.000) 3.883 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 4.196 0.000 0.000) 4.196 1.849 ( 17.279 0.000 0.000) 17.279 1.882 ( -2.003 0.000 0.000) 2.003 2.024 ( 7.778 0.000 0.000) 7.778 2.475 ( 0.342 0.000 0.000) 0.342 2.638 ( -1.428 0.000 0.000) 1.428 2.790 ( -3.385 0.000 0.000) 3.385 2.819 ( 11.817 0.000 0.000) 11.817 2.948 ( -5.208 0.000 0.000) 5.208 3.384 ( -6.468 0.000 0.000) 6.468 4.206 ( 7.906 0.000 0.000) 7.906 4.688 ( -7.545 0.000 0.000) 7.545 4.973 ( 9.046 0.000 0.000) 9.046 5.093 ( 3.060 0.000 0.000) 3.060 5.441 ( 9.425 0.000 0.000) 9.425 5.450 ( 9.699 0.000 -0.000) 9.699 5.728 ( -0.338 0.000 0.000) 0.338 5.734 ( 2.000 0.000 -0.000) 2.000 11.024 ( 9.016 0.000 0.000) 9.016 11.956 ( -24.284 0.000 0.000) 24.284 12.572 ( 26.277 0.000 0.000) 26.277 14.070 ( -22.303 0.000 0.000) 22.303 14.583 ( 19.048 0.000 0.000) 19.048 15.348 ( -7.354 0.000 0.000) 7.354 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 4.505 0.000 0.000) 4.505 1.819 ( -4.034 0.000 0.000) 4.034 2.127 ( 8.524 0.000 -0.000) 8.524 2.150 ( 4.237 0.000 0.000) 4.237 2.497 ( 3.514 0.000 0.000) 3.514 2.596 ( -3.699 0.000 0.000) 3.699 2.744 ( -0.635 0.000 0.000) 0.635 2.804 ( -7.190 0.000 0.000) 7.190 3.043 ( 10.719 0.000 0.000) 10.719 3.234 ( -8.717 0.000 0.000) 8.717 4.367 ( 8.407 0.000 0.000) 8.407 4.532 ( -8.234 0.000 0.000) 8.234 5.096 ( 3.643 0.000 0.000) 3.643 5.126 ( 0.281 0.000 0.000) 0.281 5.590 ( 5.850 0.000 0.000) 5.850 5.622 ( 6.016 0.000 0.000) 6.016 5.700 ( -1.687 0.000 0.000) 1.687 5.738 ( -1.980 0.000 -0.000) 1.980 11.242 ( 13.231 0.000 0.000) 13.231 11.546 ( -17.869 0.000 0.000) 17.869 13.094 ( 26.482 0.000 0.000) 26.482 13.603 ( -25.036 0.000 0.000) 25.036 14.913 ( 14.761 0.000 0.000) 14.761 15.167 ( -11.076 0.000 0.000) 11.076 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 9.436 9.436 0.000) 13.344 1.186 ( -7.921 -7.921 0.000) 11.202 1.303 ( 12.551 12.551 -0.000) 17.749 1.533 ( 4.442 4.442 0.000) 6.282 2.098 ( 5.327 5.327 0.000) 7.533 2.239 ( 7.395 7.395 -0.000) 10.458 2.489 ( 2.770 2.770 0.000) 3.918 2.509 ( 3.637 3.637 0.000) 5.143 3.046 ( -6.017 -6.017 0.000) 8.509 3.624 ( 5.588 5.588 0.000) 7.903 3.711 ( 9.191 9.191 0.000) 12.998 4.059 ( 7.389 7.389 0.000) 10.450 4.101 ( 9.546 9.546 0.000) 13.499 4.951 ( -4.019 -4.019 0.000) 5.683 5.079 ( -0.553 -0.553 0.000) 0.782 5.204 ( 0.638 0.638 0.000) 0.902 5.606 ( -0.536 -0.536 0.000) 0.757 5.697 ( -3.036 -3.036 0.000) 4.293 10.792 ( -1.282 -1.282 0.000) 1.812 10.983 ( -1.514 -1.514 0.000) 2.141 12.238 ( 47.403 47.403 -0.000) 67.038 15.007 ( -24.651 -24.651 0.000) 34.862 15.034 ( -9.974 -9.974 0.000) 14.105 15.818 ( -15.687 -15.687 0.000) 22.185 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.234 -5.803 0.000) 5.808 1.395 ( 18.096 3.453 0.000) 18.423 1.523 ( 9.523 4.979 -0.000) 10.746 1.596 ( 2.298 8.691 0.000) 8.990 2.224 ( 6.885 0.806 0.000) 6.932 2.382 ( 3.739 2.209 -0.000) 4.342 2.548 ( 6.546 6.980 0.000) 9.570 2.662 ( 10.292 5.889 0.000) 11.858 2.940 ( -4.432 -6.474 0.000) 7.845 3.668 ( 0.972 11.721 0.000) 11.761 4.030 ( 19.248 2.168 0.000) 19.370 4.081 ( 0.868 15.618 0.000) 15.642 4.472 ( 21.077 0.299 0.000) 21.079 4.891 ( -1.578 -2.069 0.000) 2.602 5.048 ( -2.415 1.558 0.000) 2.874 5.215 ( 0.502 0.430 0.000) 0.661 5.596 ( -0.231 -1.868 0.000) 1.882 5.660 ( -0.409 -0.404 0.000) 0.575 10.787 ( 0.246 -1.933 0.000) 1.948 11.060 ( 9.317 -15.372 0.000) 17.975 13.180 ( 44.745 38.687 -0.000) 59.151 14.156 ( -52.072 -24.467 0.000) 57.534 14.819 ( -12.816 -17.582 0.000) 21.757 15.697 ( -0.140 8.902 0.000) 8.903 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 10.828 -2.043 0.000) 11.019 1.636 ( 2.062 9.463 0.000) 9.685 1.687 ( 8.017 1.044 0.000) 8.084 1.744 ( 15.251 3.445 0.000) 15.635 2.350 ( 5.591 -0.891 0.000) 5.661 2.417 ( 2.154 -2.204 0.000) 3.082 2.661 ( 3.736 2.578 0.000) 4.539 2.869 ( -3.024 -5.991 0.000) 6.711 2.903 ( 12.028 11.050 0.000) 16.333 3.667 ( -1.358 11.894 0.000) 11.971 4.102 ( 2.154 13.272 0.000) 13.445 4.419 ( 18.909 1.641 0.000) 18.980 4.876 ( 19.399 0.124 0.000) 19.400 4.886 ( 0.141 -1.391 0.000) 1.398 4.999 ( -1.573 3.399 0.000) 3.746 5.235 ( 2.010 1.427 0.000) 2.465 5.604 ( 1.085 -3.170 0.000) 3.350 5.677 ( 1.778 0.115 0.000) 1.782 10.800 ( 1.381 -2.097 0.000) 2.511 11.331 ( 17.622 -24.153 0.000) 29.898 13.185 ( -44.454 -14.872 0.000) 46.876 13.944 ( 33.051 32.707 0.000) 46.498 14.529 ( -16.692 -22.243 0.000) 27.810 15.711 ( 0.562 15.372 0.000) 15.382 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 16.044 0.968 0.000) 16.073 1.687 ( 3.643 8.275 0.000) 9.042 1.834 ( 6.743 -0.456 0.000) 6.759 1.951 ( 5.681 5.506 0.000) 7.912 2.435 ( 3.002 -1.007 0.000) 3.167 2.515 ( 7.513 -5.204 0.000) 9.139 2.710 ( 2.102 3.412 0.000) 4.008 2.813 ( -2.756 -4.401 0.000) 5.193 3.065 ( 3.786 9.139 0.000) 9.892 3.606 ( -4.839 11.095 0.000) 12.104 4.171 ( 4.844 10.303 0.000) 11.385 4.752 ( 14.664 1.429 0.000) 14.734 4.837 ( -4.934 1.245 0.000) 5.089 5.033 ( 4.121 2.194 0.000) 4.669 5.215 ( 14.713 0.545 0.000) 14.723 5.311 ( 6.010 2.272 0.000) 6.425 5.641 ( 2.662 -3.841 0.000) 4.674 5.714 ( 1.655 0.156 0.000) 1.662 10.855 ( 4.459 -3.174 0.000) 5.473 11.732 ( 22.721 -28.724 0.000) 36.624 12.432 ( -32.447 -9.312 0.000) 33.757 14.163 ( -20.435 -26.122 0.000) 33.166 14.499 ( 24.052 29.712 0.000) 38.227 15.698 ( -2.231 19.095 0.000) 19.225 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 4.705 5.482 0.000) 7.224 1.880 ( 15.966 3.109 0.000) 16.266 1.905 ( -0.457 1.864 0.000) 1.919 2.046 ( 5.767 2.339 0.000) 6.223 2.472 ( 1.116 -0.132 0.000) 1.124 2.627 ( 2.265 -1.761 0.000) 2.869 2.761 ( -2.466 -2.552 0.000) 3.549 2.787 ( 4.989 0.294 0.000) 4.998 3.069 ( -1.374 9.102 0.000) 9.206 3.483 ( -7.536 9.297 0.000) 11.968 4.287 ( 6.760 7.907 0.000) 10.403 4.719 ( -6.729 3.183 0.000) 7.444 4.987 ( 9.089 1.428 0.000) 9.200 5.109 ( 2.997 1.583 0.000) 3.390 5.451 ( 9.435 0.948 0.000) 9.482 5.465 ( 8.924 1.577 0.000) 9.063 5.698 ( 2.561 -3.465 0.000) 4.309 5.730 ( -0.200 0.322 -0.000) 0.379 10.982 ( 8.553 -4.226 0.000) 9.540 11.888 ( -23.458 -6.824 0.000) 24.431 12.210 ( 25.557 -31.163 0.000) 40.302 13.729 ( -23.623 -29.165 0.000) 37.532 14.911 ( 18.175 27.910 0.000) 33.306 15.617 ( -6.050 21.951 0.000) 22.769 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 3.842 4.643 0.000) 6.026 1.857 ( -3.524 3.488 0.000) 4.958 2.139 ( 7.402 1.123 -0.000) 7.487 2.153 ( 3.952 0.380 0.000) 3.970 2.519 ( 5.274 2.377 0.000) 5.785 2.628 ( -2.364 2.899 0.000) 3.740 2.725 ( -0.850 -1.744 0.000) 1.940 2.768 ( -5.611 -2.154 0.000) 6.010 3.138 ( 8.247 8.197 0.000) 11.628 3.317 ( -9.125 7.780 0.000) 11.991 4.429 ( 7.546 6.131 0.000) 9.723 4.578 ( -7.478 4.646 0.000) 8.804 5.111 ( 3.700 1.507 0.000) 3.995 5.142 ( 0.258 1.567 0.000) 1.588 5.597 ( 5.545 0.684 0.000) 5.587 5.619 ( 5.326 -0.163 0.000) 5.329 5.705 ( -1.830 0.557 0.000) 1.912 5.718 ( -0.908 -1.865 -0.000) 2.075 11.192 ( 12.874 -5.029 0.000) 13.822 11.489 ( -17.465 -5.731 0.000) 18.381 12.725 ( 26.505 -31.948 0.000) 41.511 13.241 ( -25.776 -31.204 0.000) 40.474 15.224 ( 13.886 26.255 0.000) 29.701 15.459 ( -10.009 24.311 0.000) 26.291 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 3.949 3.949 0.000) 5.584 1.563 ( 13.091 13.091 0.000) 18.513 1.618 ( 4.894 4.894 0.000) 6.922 1.740 ( 5.559 5.559 0.000) 7.861 2.263 ( 3.284 3.284 0.000) 4.645 2.409 ( -0.473 -0.473 0.000) 0.670 2.632 ( 4.233 4.233 0.000) 5.987 2.823 ( -4.823 -4.823 0.000) 6.821 2.899 ( 14.325 14.325 0.000) 20.259 3.892 ( 7.255 7.255 0.000) 10.259 4.147 ( 11.886 11.886 0.000) 16.810 4.406 ( 10.077 10.077 0.000) 14.251 4.514 ( 10.113 10.113 0.000) 14.302 4.866 ( -0.145 -0.145 0.000) 0.204 5.065 ( 0.084 0.084 0.000) 0.119 5.233 ( 1.508 1.508 0.000) 2.133 5.555 ( -1.992 -1.992 0.000) 2.817 5.660 ( 0.622 0.622 0.000) 0.879 10.754 ( -0.616 -0.616 0.000) 0.872 10.855 ( -4.969 -4.969 0.000) 7.027 13.517 ( -37.298 -37.298 0.000) 52.747 13.963 ( 38.049 38.049 0.000) 53.809 14.449 ( -19.684 -19.684 0.000) 27.837 15.872 ( 8.327 8.327 0.000) 11.776 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 13.840 6.767 0.000) 15.405 1.723 ( 5.828 2.633 0.000) 6.396 1.816 ( 2.500 8.076 -0.000) 8.454 1.861 ( 15.386 8.644 0.000) 17.648 2.344 ( 4.456 0.586 0.000) 4.494 2.381 ( -1.160 -2.049 -0.000) 2.355 2.720 ( 4.150 3.866 0.000) 5.672 2.755 ( -2.279 -4.916 0.000) 5.419 3.145 ( 9.709 12.084 0.000) 15.501 3.940 ( -0.963 13.836 0.000) 13.869 4.393 ( 4.487 12.109 0.000) 12.914 4.507 ( 12.556 10.898 0.000) 16.626 4.869 ( 19.369 -1.118 -0.000) 19.401 4.882 ( 1.271 1.054 0.000) 1.652 5.059 ( -0.143 2.582 0.000) 2.586 5.280 ( 3.552 3.239 0.000) 4.807 5.532 ( -0.068 -3.419 0.000) 3.420 5.685 ( 1.833 0.869 0.000) 2.028 10.744 ( -0.670 -4.035 0.000) 4.090 10.891 ( 8.599 -17.406 0.000) 19.414 12.793 ( -34.802 -23.744 0.000) 42.130 14.040 ( -22.043 -26.453 0.000) 34.433 14.629 ( 29.531 34.238 0.000) 45.214 16.010 ( 5.497 14.145 0.000) 15.176 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 17.729 7.662 0.000) 19.314 1.844 ( 6.199 1.363 0.000) 6.347 1.855 ( 1.885 8.189 0.000) 8.403 2.079 ( 4.959 7.263 0.000) 8.794 2.423 ( 3.424 0.096 0.000) 3.425 2.425 ( 6.789 -3.782 -0.000) 7.772 2.724 ( -1.042 -4.035 0.000) 4.167 2.791 ( 3.329 4.890 0.000) 5.916 3.260 ( 1.997 9.649 0.000) 9.854 3.868 ( -6.317 13.922 0.000) 15.288 4.426 ( 2.083 14.580 0.000) 14.728 4.801 ( 14.057 3.838 0.000) 14.572 4.880 ( -2.065 3.233 0.000) 3.836 5.086 ( 2.983 2.956 0.000) 4.200 5.219 ( 15.758 -0.493 0.000) 15.765 5.377 ( 6.229 4.365 0.000) 7.606 5.555 ( 2.290 -3.993 0.000) 4.603 5.723 ( 1.724 0.856 0.000) 1.925 10.760 ( 2.693 -6.967 0.000) 7.469 11.150 ( 17.005 -26.870 0.000) 31.799 12.176 ( -27.784 -16.122 0.000) 32.123 13.580 ( -24.668 -31.741 0.000) 40.200 15.132 ( 21.977 32.105 0.000) 38.906 16.081 ( 1.544 18.602 0.000) 18.666 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 4.791 7.993 0.000) 9.318 1.940 ( 2.560 1.674 -0.000) 3.059 1.965 ( 12.904 5.298 0.000) 13.950 2.115 ( 1.507 4.348 0.000) 4.602 2.483 ( 3.244 1.608 0.000) 3.621 2.578 ( 6.376 -2.457 0.000) 6.833 2.708 ( -0.779 -2.463 0.000) 2.583 2.851 ( 1.795 5.370 0.000) 5.662 3.257 ( -0.474 9.416 0.000) 9.427 3.706 ( -9.688 12.099 0.000) 15.500 4.493 ( 4.510 12.335 0.000) 13.134 4.810 ( -4.667 5.924 0.000) 7.541 5.030 ( 8.998 2.969 0.000) 9.475 5.151 ( 2.912 2.537 0.000) 3.862 5.475 ( 10.054 1.276 0.000) 10.134 5.513 ( 6.940 3.181 0.000) 7.634 5.615 ( 3.548 -4.161 0.000) 5.468 5.743 ( 0.121 1.068 0.000) 1.075 10.857 ( 7.283 -8.628 0.000) 11.291 11.541 ( 22.437 -33.627 0.000) 40.426 11.695 ( -21.429 -12.560 0.000) 24.838 13.074 ( -26.630 -35.565 0.000) 44.430 15.506 ( 16.304 30.294 0.000) 34.402 16.068 ( -2.888 22.311 0.000) 22.498 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 2.203 6.196 0.000) 6.576 1.937 ( -1.862 4.233 0.000) 4.624 2.167 ( 4.658 1.641 -0.000) 4.939 2.168 ( 2.795 1.320 0.000) 3.091 2.596 ( 9.128 5.393 0.000) 10.602 2.658 ( 2.356 -0.750 0.000) 2.472 2.690 ( -1.066 -1.304 0.000) 1.684 2.791 ( -8.175 5.352 0.000) 9.772 3.321 ( 7.382 9.736 0.000) 12.218 3.505 ( -10.324 10.317 0.000) 14.595 4.595 ( 5.636 10.240 0.000) 11.688 4.707 ( -5.633 8.172 0.000) 9.925 5.154 ( 3.718 2.771 0.000) 4.637 5.185 ( 0.315 2.644 0.000) 2.663 5.615 ( 4.212 1.111 0.000) 4.356 5.621 ( 3.361 0.510 0.000) 3.400 5.677 ( 2.455 -1.788 0.000) 3.037 5.724 ( -2.062 1.343 -0.000) 2.461 11.046 ( 11.926 -9.800 0.000) 15.436 11.325 ( -16.417 -10.894 0.000) 19.703 12.019 ( 25.796 -37.124 0.000) 45.206 12.543 ( -27.165 -37.572 0.000) 46.364 15.780 ( 11.687 28.151 0.000) 30.480 15.967 ( -7.336 25.489 0.000) 26.523 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 14.153 14.153 0.000) 20.015 1.791 ( 4.306 4.306 0.000) 6.090 1.938 ( 4.193 4.193 -0.000) 5.930 2.073 ( 12.067 12.067 0.000) 17.065 2.333 ( -2.433 -2.433 0.000) 3.441 2.378 ( 2.895 2.895 0.000) 4.094 2.687 ( -2.073 -2.073 0.000) 2.931 2.806 ( 4.607 4.607 0.000) 6.515 3.339 ( 7.100 7.100 0.000) 10.040 4.126 ( 3.667 3.667 0.000) 5.185 4.576 ( 9.633 9.633 0.000) 13.622 4.831 ( 5.877 5.877 0.000) 8.311 4.848 ( 12.044 12.044 0.000) 17.033 4.922 ( 2.586 2.586 0.000) 3.658 5.100 ( 1.791 1.791 0.000) 2.534 5.363 ( 5.138 5.138 0.000) 7.267 5.493 ( -0.283 -0.283 0.000) 0.401 5.712 ( 1.810 1.810 0.000) 2.560 10.591 ( -7.402 -7.402 0.000) 10.468 10.751 ( -0.466 -0.466 0.000) 0.659 12.300 ( -25.382 -25.382 0.000) 35.896 13.504 ( -27.925 -27.925 0.000) 39.491 15.241 ( 27.557 27.557 0.000) 38.972 16.252 ( 10.192 10.192 0.000) 14.414 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 16.121 11.929 0.000) 20.054 1.886 ( 5.068 2.857 0.000) 5.817 1.990 ( 1.605 5.287 0.000) 5.525 2.222 ( -0.101 6.313 0.000) 6.314 2.375 ( 9.278 -0.488 0.000) 9.291 2.449 ( 4.162 2.825 0.000) 5.031 2.667 ( -0.119 -1.752 0.000) 1.756 2.896 ( 4.550 5.611 0.000) 7.224 3.419 ( 1.284 6.188 0.000) 6.320 4.090 ( -6.445 7.231 0.000) 9.687 4.703 ( 2.438 12.713 0.000) 12.944 4.915 ( 9.309 7.379 0.000) 11.879 4.960 ( 0.646 4.562 0.000) 4.607 5.143 ( 2.821 2.815 0.000) 3.985 5.200 ( 16.801 -0.028 0.000) 16.801 5.476 ( 6.031 5.467 0.000) 8.140 5.517 ( 2.431 0.354 0.000) 2.456 5.750 ( 1.842 1.922 0.000) 2.663 10.533 ( 1.293 -14.985 0.000) 15.041 10.800 ( 5.697 -8.599 0.000) 10.315 11.822 ( -22.893 -19.365 0.000) 29.985 12.944 ( -28.972 -32.594 0.000) 43.609 15.712 ( 20.509 26.328 0.000) 33.373 16.406 ( 5.455 14.223 0.000) 15.233 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 3.439 1.941 -0.000) 3.949 1.992 ( 1.826 6.496 0.000) 6.748 2.076 ( 10.161 5.685 0.000) 11.643 2.199 ( -0.724 3.767 0.000) 3.836 2.549 ( 6.523 5.455 -0.000) 8.503 2.550 ( 6.835 -0.173 0.000) 6.837 2.675 ( 0.868 -0.693 0.000) 1.111 2.974 ( 2.339 6.820 0.000) 7.210 3.421 ( 0.445 7.017 0.000) 7.031 3.910 ( -10.984 7.644 0.000) 13.382 4.748 ( 2.821 13.041 0.000) 13.343 4.943 ( -2.116 7.260 0.000) 7.562 5.100 ( 8.107 3.897 0.000) 8.995 5.204 ( 2.896 2.812 0.000) 4.036 5.487 ( 12.196 0.373 0.000) 12.201 5.575 ( 3.200 0.632 0.000) 3.262 5.585 ( 4.631 3.959 -0.000) 6.093 5.776 ( 0.490 2.281 0.000) 2.333 10.622 ( 7.289 -15.778 0.000) 17.380 10.989 ( 13.720 -20.616 0.000) 24.764 11.408 ( -19.130 -16.235 0.000) 25.091 12.372 ( -28.992 -35.282 0.000) 45.666 16.055 ( 14.543 24.971 0.000) 28.897 16.465 ( 0.469 17.681 0.000) 17.688 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 0.458 4.852 0.000) 4.873 2.010 ( 0.395 3.099 0.000) 3.124 2.202 ( 2.403 2.015 -0.000) 3.136 2.206 ( 0.991 2.373 0.000) 2.571 2.638 ( 2.506 -0.648 -0.000) 2.589 2.656 ( 1.029 -0.061 0.000) 1.031 2.754 ( 9.436 8.411 0.000) 12.640 2.934 ( -6.756 8.320 0.000) 10.718 3.496 ( 7.478 7.541 0.000) 10.620 3.687 ( -11.130 7.491 0.000) 13.416 4.814 ( 3.716 11.592 0.000) 12.173 4.886 ( -3.457 9.645 0.000) 10.246 5.214 ( 3.442 3.192 0.000) 4.694 5.241 ( 0.527 2.928 0.000) 2.975 5.631 ( 2.105 0.653 0.000) 2.204 5.644 ( 1.109 1.765 0.000) 2.085 5.674 ( 6.777 1.674 0.000) 6.981 5.760 ( -2.302 2.456 0.000) 3.366 10.808 ( 11.433 -14.452 0.000) 18.428 11.070 ( -15.247 -14.688 0.000) 21.171 11.338 ( 21.558 -30.696 0.000) 37.510 11.819 ( -26.800 -35.165 0.000) 44.213 16.289 ( 9.377 23.096 0.000) 24.927 16.425 ( -4.478 20.647 0.000) 21.127 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 3.571 3.571 -0.000) 5.051 2.011 ( 11.116 11.116 0.000) 15.721 2.061 ( 2.127 2.127 0.000) 3.008 2.267 ( -0.585 -0.585 0.000) 0.827 2.452 ( 6.745 6.745 0.000) 9.539 2.542 ( 6.758 6.758 0.000) 9.557 2.652 ( 0.085 0.085 0.000) 0.120 3.009 ( 5.871 5.871 0.000) 8.303 3.499 ( 2.173 2.173 0.000) 3.074 4.122 ( -3.667 -3.667 0.000) 5.186 4.908 ( 7.309 7.309 0.000) 10.337 5.032 ( 5.168 5.168 -0.000) 7.308 5.042 ( 3.338 3.338 0.000) 4.721 5.199 ( 3.017 3.017 -0.000) 4.267 5.310 ( 10.990 10.990 0.000) 15.542 5.552 ( 2.721 2.721 0.000) 3.849 5.580 ( 4.858 4.858 0.000) 6.870 5.794 ( 2.334 2.334 0.000) 3.301 10.308 ( -6.247 -6.247 0.000) 8.834 10.705 ( -2.178 -2.178 0.000) 3.080 11.437 ( -19.318 -19.318 0.000) 27.320 12.309 ( -31.834 -31.834 0.000) 45.021 16.161 ( 19.422 19.422 0.000) 27.466 16.635 ( 8.934 8.934 0.000) 12.635 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 2.971 2.390 0.000) 3.813 2.082 ( 0.390 2.852 0.000) 2.879 2.180 ( 5.679 4.616 0.000) 7.319 2.254 ( -0.425 1.833 0.000) 1.882 2.572 ( 4.883 2.227 0.000) 5.367 2.654 ( 0.960 1.719 0.000) 1.969 2.726 ( 10.473 8.848 0.000) 13.710 3.112 ( 3.598 7.069 0.000) 7.932 3.526 ( 1.579 3.627 0.000) 3.955 3.982 ( -9.512 -0.310 0.000) 9.517 4.987 ( 2.430 10.829 0.000) 11.098 5.080 ( 0.517 6.233 0.000) 6.255 5.168 ( 7.153 2.943 0.000) 7.735 5.260 ( 2.868 2.895 0.000) 4.076 5.542 ( 11.039 5.668 0.000) 12.409 5.612 ( 3.208 2.390 0.000) 4.000 5.657 ( 2.706 3.081 0.000) 4.100 5.831 ( 1.022 3.110 0.000) 3.273 10.302 ( 5.353 -13.815 0.000) 14.816 10.710 ( 3.020 -9.736 0.000) 10.194 11.076 ( -17.079 -16.896 0.000) 24.025 11.704 ( -29.257 -32.334 0.000) 43.606 16.479 ( 13.078 18.211 0.000) 22.421 16.756 ( 3.463 11.936 0.000) 12.428 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( 1.539 2.310 0.000) 2.775 2.081 ( -0.471 2.786 0.000) 2.825 2.244 ( 1.328 2.061 -0.000) 2.452 2.252 ( 0.079 2.070 0.000) 2.072 2.640 ( 2.121 0.792 0.000) 2.264 2.661 ( -0.194 0.657 0.000) 0.685 2.944 ( 10.567 10.445 0.000) 14.858 3.104 ( -4.842 8.841 0.000) 10.080 3.607 ( 7.018 3.606 0.000) 7.890 3.782 ( -10.172 2.120 0.000) 10.390 5.033 ( 2.227 10.221 0.000) 10.460 5.070 ( -1.368 8.581 0.000) 8.689 5.273 ( 3.260 2.783 0.000) 4.287 5.297 ( 0.604 2.836 0.000) 2.900 5.659 ( 2.263 2.004 0.000) 3.023 5.683 ( -0.039 1.969 0.000) 1.970 5.729 ( 6.937 3.915 0.000) 7.965 5.821 ( -2.368 3.563 0.000) 4.279 10.492 ( 12.854 -16.427 0.000) 20.859 10.766 ( -14.680 -15.517 0.000) 21.360 10.845 ( 11.494 -19.584 0.000) 22.708 11.184 ( -22.707 -29.038 0.000) 36.862 16.680 ( 7.371 16.590 0.000) 18.153 16.771 ( -1.953 14.490 0.000) 14.621 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 2.296 2.296 0.000) 3.247 2.117 ( 0.890 0.890 0.000) 1.258 2.249 ( 2.343 2.343 0.000) 3.313 2.276 ( 0.609 0.609 0.000) 0.861 2.623 ( 2.573 2.573 0.000) 3.638 2.672 ( 0.671 0.671 0.000) 0.948 2.940 ( 11.566 11.566 0.000) 16.356 3.239 ( 5.140 5.140 0.000) 7.268 3.575 ( 1.958 1.958 0.000) 2.769 3.915 ( -5.907 -5.907 0.000) 8.354 5.146 ( 4.691 4.691 0.000) 6.634 5.174 ( 3.190 3.190 0.000) 4.511 5.239 ( 4.932 4.932 0.000) 6.975 5.317 ( 2.692 2.692 0.000) 3.807 5.658 ( 2.265 2.265 0.000) 3.203 5.685 ( 7.814 7.814 0.000) 11.050 5.702 ( 1.458 1.458 0.000) 2.061 5.884 ( 1.845 1.845 0.000) 2.609 10.143 ( -1.815 -1.815 0.000) 2.567 10.569 ( -4.652 -4.652 0.000) 6.578 10.764 ( -14.547 -14.547 0.000) 20.573 11.114 ( -27.117 -27.117 0.000) 38.350 16.772 ( 11.669 11.669 0.000) 16.503 16.933 ( 6.030 6.030 0.000) 8.528 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 1.505 1.844 0.000) 2.380 2.122 ( -0.353 1.454 0.000) 1.496 2.277 ( 0.700 1.191 0.000) 1.382 2.282 ( 0.056 0.978 0.000) 0.980 2.664 ( 1.451 1.400 0.000) 2.017 2.678 ( -0.110 0.954 0.000) 0.960 3.150 ( 9.113 10.095 0.000) 13.600 3.272 ( -2.565 7.800 0.000) 8.211 3.641 ( 5.453 0.209 0.000) 5.457 3.776 ( -7.572 -2.427 0.000) 7.952 5.198 ( 1.396 6.172 0.000) 6.328 5.208 ( 0.458 5.216 0.000) 5.236 5.329 ( 3.146 3.000 0.000) 4.347 5.353 ( 0.585 2.714 0.000) 2.776 5.695 ( 1.530 1.528 0.000) 2.162 5.714 ( -0.223 1.081 0.000) 1.104 5.821 ( 5.444 4.874 0.000) 7.307 5.889 ( -1.500 3.036 0.000) 3.386 10.230 ( 10.147 -8.864 0.000) 13.473 10.493 ( -14.253 -11.465 0.000) 18.292 10.538 ( 1.925 -12.234 0.000) 12.384 10.684 ( -14.685 -21.789 0.000) 26.275 16.941 ( 5.598 10.087 0.000) 11.536 16.994 ( 0.214 8.223 0.000) 8.225 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 0.981 0.981 0.000) 1.387 2.139 ( 0.280 0.280 0.000) 0.396 2.291 ( 0.343 0.343 0.000) 0.485 2.293 ( 0.181 0.181 0.000) 0.256 2.687 ( 0.809 0.809 0.000) 1.144 2.692 ( 0.286 0.286 0.000) 0.404 3.322 ( 6.776 6.776 0.000) 9.582 3.379 ( 1.817 1.817 0.000) 2.570 3.642 ( 1.119 1.119 0.000) 1.583 3.704 ( -4.303 -4.303 0.000) 6.085 5.271 ( 1.627 1.627 0.000) 2.301 5.272 ( 1.490 1.490 -0.000) 2.107 5.384 ( 2.058 2.058 0.000) 2.910 5.394 ( 1.073 1.073 0.000) 1.517 5.718 ( 0.758 0.758 0.000) 1.072 5.725 ( 0.073 0.073 0.000) 0.103 5.901 ( 2.895 2.895 0.000) 4.093 5.926 ( 0.406 0.406 0.000) 0.574 10.169 ( 2.803 2.803 0.000) 3.964 10.329 ( -11.042 -11.042 0.000) 15.615 10.348 ( -5.805 -5.805 0.000) 8.209 10.363 ( -5.224 -5.224 0.000) 7.388 17.078 ( 3.893 3.893 0.000) 5.506 17.096 ( 2.129 2.129 0.000) 3.011 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24336 10.0 236.182 236.182 197.822 -0.000 -0.000 0.000 3/24336 20.0 63.202 63.202 35.824 0.000 0.000 0.000 3/24336 30.0 32.486 32.486 15.666 0.000 0.000 0.000 3/24336 40.0 20.958 20.958 9.367 0.000 0.000 0.000 3/24336 50.0 15.364 15.364 6.488 0.000 0.000 0.000 3/24336 60.0 12.223 12.223 4.914 0.000 0.000 0.000 3/24336 70.0 10.289 10.289 3.947 0.000 0.000 0.000 3/24336 80.0 9.025 9.025 3.300 0.000 0.000 0.000 3/24336 90.0 8.158 8.158 2.841 0.000 0.000 0.000 3/24336 100.0 7.535 7.535 2.499 0.000 0.000 0.000 3/24336 110.0 7.065 7.065 2.235 0.000 0.000 0.000 3/24336 120.0 6.694 6.694 2.024 0.000 0.000 0.000 3/24336 130.0 6.388 6.388 1.853 0.000 0.000 0.000 3/24336 140.0 6.125 6.125 1.709 0.000 0.000 0.000 3/24336 150.0 5.893 5.893 1.588 0.000 0.000 0.000 3/24336 160.0 5.684 5.684 1.484 0.000 0.000 0.000 3/24336 170.0 5.491 5.491 1.394 0.000 0.000 0.000 3/24336 180.0 5.312 5.312 1.314 0.000 0.000 0.000 3/24336 190.0 5.144 5.144 1.244 0.000 0.000 0.000 3/24336 200.0 4.985 4.985 1.181 0.000 0.000 0.000 3/24336 210.0 4.835 4.835 1.124 0.000 0.000 0.000 3/24336 220.0 4.692 4.692 1.073 0.000 0.000 0.000 3/24336 230.0 4.556 4.556 1.026 0.000 0.000 0.000 3/24336 240.0 4.427 4.427 0.984 0.000 0.000 0.000 3/24336 250.0 4.304 4.304 0.945 0.000 0.000 0.000 3/24336 260.0 4.186 4.186 0.909 0.000 0.000 0.000 3/24336 270.0 4.073 4.073 0.875 0.000 0.000 0.000 3/24336 280.0 3.966 3.966 0.844 0.000 0.000 0.000 3/24336 290.0 3.863 3.863 0.815 0.000 0.000 0.000 3/24336 300.0 3.765 3.765 0.788 0.000 0.000 0.000 3/24336 310.0 3.671 3.671 0.763 0.000 0.000 0.000 3/24336 320.0 3.581 3.581 0.740 0.000 0.000 0.000 3/24336 330.0 3.495 3.495 0.718 0.000 0.000 0.000 3/24336 340.0 3.413 3.413 0.697 0.000 0.000 0.000 3/24336 350.0 3.333 3.333 0.677 0.000 0.000 0.000 3/24336 360.0 3.257 3.257 0.658 0.000 0.000 0.000 3/24336 370.0 3.185 3.185 0.641 0.000 0.000 0.000 3/24336 380.0 3.115 3.115 0.624 0.000 0.000 0.000 3/24336 390.0 3.047 3.047 0.608 0.000 0.000 0.000 3/24336 400.0 2.983 2.983 0.593 0.000 0.000 0.000 3/24336 410.0 2.920 2.920 0.579 0.000 0.000 0.000 3/24336 420.0 2.861 2.861 0.565 0.000 0.000 0.000 3/24336 430.0 2.803 2.803 0.552 0.000 0.000 0.000 3/24336 440.0 2.748 2.748 0.540 0.000 0.000 0.000 3/24336 450.0 2.694 2.694 0.528 0.000 0.000 0.000 3/24336 460.0 2.642 2.642 0.517 0.000 0.000 0.000 3/24336 470.0 2.593 2.593 0.506 0.000 0.000 0.000 3/24336 480.0 2.545 2.545 0.495 0.000 0.000 0.000 3/24336 490.0 2.498 2.498 0.485 0.000 0.000 0.000 3/24336 500.0 2.454 2.454 0.476 0.000 0.000 0.000 3/24336 510.0 2.410 2.410 0.466 0.000 0.000 0.000 3/24336 520.0 2.368 2.368 0.458 0.000 0.000 0.000 3/24336 530.0 2.328 2.328 0.449 0.000 0.000 0.000 3/24336 540.0 2.289 2.289 0.441 0.000 0.000 0.000 3/24336 550.0 2.251 2.251 0.433 0.000 0.000 0.000 3/24336 560.0 2.214 2.214 0.425 0.000 0.000 0.000 3/24336 570.0 2.178 2.178 0.418 0.000 0.000 0.000 3/24336 580.0 2.144 2.144 0.411 0.000 0.000 0.000 3/24336 590.0 2.110 2.110 0.404 0.000 0.000 0.000 3/24336 600.0 2.077 2.077 0.397 0.000 0.000 0.000 3/24336 610.0 2.046 2.046 0.391 0.000 0.000 0.000 3/24336 620.0 2.015 2.015 0.384 0.000 0.000 0.000 3/24336 630.0 1.985 1.985 0.378 0.000 0.000 0.000 3/24336 640.0 1.956 1.956 0.372 0.000 0.000 0.000 3/24336 650.0 1.928 1.928 0.367 0.000 0.000 0.000 3/24336 660.0 1.901 1.901 0.361 0.000 0.000 0.000 3/24336 670.0 1.874 1.874 0.356 0.000 0.000 0.000 3/24336 680.0 1.848 1.848 0.351 0.000 0.000 0.000 3/24336 690.0 1.823 1.823 0.346 0.000 0.000 0.000 3/24336 700.0 1.799 1.799 0.341 0.000 0.000 0.000 3/24336 710.0 1.775 1.775 0.336 0.000 0.000 0.000 3/24336 720.0 1.751 1.751 0.331 0.000 0.000 0.000 3/24336 730.0 1.729 1.729 0.327 0.000 0.000 0.000 3/24336 740.0 1.706 1.706 0.322 0.000 0.000 0.000 3/24336 750.0 1.685 1.685 0.318 0.000 0.000 0.000 3/24336 760.0 1.664 1.664 0.314 0.000 0.000 0.000 3/24336 770.0 1.643 1.643 0.310 0.000 0.000 0.000 3/24336 780.0 1.623 1.623 0.306 0.000 0.000 0.000 3/24336 790.0 1.603 1.603 0.302 0.000 0.000 0.000 3/24336 800.0 1.584 1.584 0.298 0.000 0.000 0.000 3/24336 810.0 1.565 1.565 0.295 0.000 0.000 0.000 3/24336 820.0 1.547 1.547 0.291 0.000 0.000 0.000 3/24336 830.0 1.529 1.529 0.288 0.000 0.000 0.000 3/24336 840.0 1.512 1.512 0.284 0.000 0.000 0.000 3/24336 850.0 1.495 1.495 0.281 0.000 0.000 0.000 3/24336 860.0 1.478 1.478 0.278 0.000 0.000 0.000 3/24336 870.0 1.462 1.462 0.274 0.000 0.000 0.000 3/24336 880.0 1.446 1.446 0.271 0.000 0.000 0.000 3/24336 890.0 1.430 1.430 0.268 0.000 0.000 0.000 3/24336 900.0 1.415 1.415 0.265 0.000 0.000 0.000 3/24336 910.0 1.400 1.400 0.262 0.000 0.000 0.000 3/24336 920.0 1.385 1.385 0.260 0.000 0.000 0.000 3/24336 930.0 1.371 1.371 0.257 0.000 0.000 0.000 3/24336 940.0 1.357 1.357 0.254 0.000 0.000 0.000 3/24336 950.0 1.343 1.343 0.251 0.000 0.000 0.000 3/24336 960.0 1.329 1.329 0.249 0.000 0.000 0.000 3/24336 970.0 1.316 1.316 0.246 0.000 0.000 0.000 3/24336 980.0 1.303 1.303 0.244 0.000 0.000 0.000 3/24336 990.0 1.290 1.290 0.241 0.000 0.000 0.000 3/24336 1000.0 1.278 1.278 0.239 0.000 0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:15:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|