----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:45:48]------------------------- 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/mmm (123) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.856009410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.856009410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.076937940000001 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.14890271873233 15.999 2 O 0.50000000000000 0.00000000000000 0.85109728126767 15.999 3 O 0.00000000000000 0.50000000000000 0.85109728126767 15.999 4 O 0.50000000000000 0.00000000000000 0.14890271873233 15.999 *5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 *6 Bi 0.50000000000000 0.50000000000000 0.27276679143972 208.980 7 Bi 0.50000000000000 0.50000000000000 0.72723320856028 208.980 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.856009410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.856009410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.076937940000001 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.14890271873233 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.85109728126767 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.85109728126767 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.14890271873233 15.999 > 4 *5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.27276679143972 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.72723320856028 208.980 > 7 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.568028229999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.568028229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.153875880000001 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.07445135936617 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07445135936617 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07445135936617 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07445135936617 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07445135936617 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07445135936617 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07445135936617 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07445135936617 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07445135936617 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57445135936617 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57445135936617 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57445135936617 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57445135936617 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57445135936617 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57445135936617 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57445135936617 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57445135936617 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57445135936617 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42554864063383 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.42554864063383 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.42554864063383 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.42554864063383 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.42554864063383 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.42554864063383 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.42554864063383 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.42554864063383 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.42554864063383 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.92554864063383 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.92554864063383 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.92554864063383 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.92554864063383 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.92554864063383 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.92554864063383 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.92554864063383 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.92554864063383 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.92554864063383 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.42554864063383 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.42554864063383 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.42554864063383 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.42554864063383 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.42554864063383 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.42554864063383 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.42554864063383 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.42554864063383 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.42554864063383 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.92554864063383 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.92554864063383 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.92554864063383 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.92554864063383 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.92554864063383 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.92554864063383 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.92554864063383 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.92554864063383 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.92554864063383 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.07445135936617 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.07445135936617 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.07445135936617 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.07445135936617 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.07445135936617 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.07445135936617 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.07445135936617 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.07445135936617 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.07445135936617 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.57445135936617 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.57445135936617 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.57445135936617 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.57445135936617 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.57445135936617 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.57445135936617 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.57445135936617 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.57445135936617 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.57445135936617 15.999 > 4 *73 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 5 74 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 5 75 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 5 76 Ho 0.00000000000000 0.33333333333333 0.00000000000000 164.930 > 5 77 Ho 0.33333333333333 0.33333333333333 0.00000000000000 164.930 > 5 78 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 5 79 Ho 0.00000000000000 0.66666666666667 0.00000000000000 164.930 > 5 80 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 5 81 Ho 0.66666666666667 0.66666666666667 0.00000000000000 164.930 > 5 82 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 5 83 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 5 84 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 5 85 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 5 86 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 5 87 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 5 88 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 5 89 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 5 90 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.13638339571986 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.13638339571986 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.13638339571986 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.13638339571986 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.13638339571986 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.13638339571986 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.13638339571986 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.13638339571986 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.13638339571986 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.63638339571986 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.63638339571986 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.63638339571986 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.63638339571986 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.63638339571986 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.63638339571986 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.63638339571986 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.63638339571986 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.63638339571986 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.36361660428014 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.36361660428014 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.36361660428014 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.36361660428014 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.36361660428014 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.36361660428014 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.36361660428014 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.36361660428014 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.36361660428014 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.86361660428014 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.86361660428014 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.86361660428014 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.86361660428014 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.86361660428014 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.86361660428014 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.86361660428014 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.86361660428014 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.86361660428014 208.980 > 7 *127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 8 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 8 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 8 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 8 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 8 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 8 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 8 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 8 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 8 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 8 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 8 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 8 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 8 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 8 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 8 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 8 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 8 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5009200 0.0000000 0.0000000 0.0000000 6.5009200 0.0000000 0.0000000 0.0000000 5.7130954 -------------------------- Born effective charges -------------------------- 1 O -3.8465058 0.0000000 0.0000000 0.0000000 -2.1569988 0.0000000 0.0000000 0.0000000 -2.2740876 2 O -2.1569988 0.0000000 0.0000000 0.0000000 -3.8465058 0.0000000 0.0000000 0.0000000 -2.2740876 3 O -3.8465058 0.0000000 0.0000000 0.0000000 -2.1569988 0.0000000 0.0000000 0.0000000 -2.2740876 4 O -2.1569988 0.0000000 0.0000000 0.0000000 -3.8465058 0.0000000 0.0000000 0.0000000 -2.2740876 5 Ho 3.7192850 0.0000000 0.0000000 0.0000000 3.7192850 0.0000000 0.0000000 0.0000000 5.4622383 6 Bi 5.1331023 0.0000000 0.0000000 0.0000000 5.1331023 0.0000000 0.0000000 0.0000000 2.7160346 7 Bi 5.1331023 0.0000000 0.0000000 0.0000000 5.1331023 0.0000000 0.0000000 0.0000000 2.7160346 8 Br -1.9784805 0.0000000 0.0000000 0.0000000 -1.9784805 0.0000000 0.0000000 0.0000000 -1.7979572 ---------------------------------------------------------------------------- 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: 428 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: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 41 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (41, 41), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.355 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.362 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 428 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: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 41 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (41, 41), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:45:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:45:54]------------------------- 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/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.856009410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.856009410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.076937940000001 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.14890271873233 15.999 2 O 0.50000000000000 0.00000000000000 0.85109728126767 15.999 3 O 0.00000000000000 0.50000000000000 0.85109728126767 15.999 4 O 0.50000000000000 0.00000000000000 0.14890271873233 15.999 5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 6 Bi 0.50000000000000 0.50000000000000 0.27276679143972 208.980 7 Bi 0.50000000000000 0.50000000000000 0.72723320856028 208.980 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.568028229999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.568028229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.153875880000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07445135936617 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07445135936617 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07445135936617 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07445135936617 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07445135936617 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07445135936617 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07445135936617 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07445135936617 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07445135936617 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57445135936617 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57445135936617 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57445135936617 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57445135936617 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57445135936617 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57445135936617 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57445135936617 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57445135936617 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57445135936617 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42554864063383 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.42554864063383 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.42554864063383 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.42554864063383 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.42554864063383 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.42554864063383 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.42554864063383 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.42554864063383 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.42554864063383 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.92554864063383 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.92554864063383 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.92554864063383 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.92554864063383 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.92554864063383 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.92554864063383 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.92554864063383 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.92554864063383 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.92554864063383 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.42554864063383 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42554864063383 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42554864063383 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42554864063383 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42554864063383 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42554864063383 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42554864063383 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42554864063383 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42554864063383 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92554864063383 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92554864063383 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92554864063383 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92554864063383 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92554864063383 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92554864063383 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92554864063383 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92554864063383 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92554864063383 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07445135936617 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07445135936617 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07445135936617 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07445135936617 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07445135936617 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07445135936617 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07445135936617 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07445135936617 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07445135936617 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57445135936617 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57445135936617 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57445135936617 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57445135936617 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57445135936617 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57445135936617 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57445135936617 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57445135936617 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57445135936617 15.999 > 55 73 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 73 74 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 73 75 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 73 76 Ho 0.00000000000000 0.33333333333333 0.00000000000000 164.930 > 73 77 Ho 0.33333333333333 0.33333333333333 0.00000000000000 164.930 > 73 78 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 73 79 Ho 0.00000000000000 0.66666666666667 0.00000000000000 164.930 > 73 80 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 73 81 Ho 0.66666666666667 0.66666666666667 0.00000000000000 164.930 > 73 82 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 73 83 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 73 84 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 73 85 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 73 86 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 73 87 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 73 88 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 73 89 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 73 90 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 73 91 Bi 0.16666666666667 0.16666666666667 0.13638339571986 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.13638339571986 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.13638339571986 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.13638339571986 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.13638339571986 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.13638339571986 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.13638339571986 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.13638339571986 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.13638339571986 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.63638339571986 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.63638339571986 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.63638339571986 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.63638339571986 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.63638339571986 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.63638339571986 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.63638339571986 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.63638339571986 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.63638339571986 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.36361660428014 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.36361660428014 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.36361660428014 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.36361660428014 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.36361660428014 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.36361660428014 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.36361660428014 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.36361660428014 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.36361660428014 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.86361660428014 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.86361660428014 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.86361660428014 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.86361660428014 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.86361660428014 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.86361660428014 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.86361660428014 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.86361660428014 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.86361660428014 208.980 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5009200 0.0000000 0.0000000 0.0000000 6.5009200 0.0000000 0.0000000 0.0000000 5.7130954 -------------------------- Born effective charges -------------------------- 1 O -3.8465058 0.0000000 0.0000000 0.0000000 -2.1569988 0.0000000 0.0000000 0.0000000 -2.2740876 2 O -2.1569988 0.0000000 0.0000000 0.0000000 -3.8465058 0.0000000 0.0000000 0.0000000 -2.2740876 3 O -3.8465058 0.0000000 0.0000000 0.0000000 -2.1569988 0.0000000 0.0000000 0.0000000 -2.2740876 4 O -2.1569988 0.0000000 0.0000000 0.0000000 -3.8465058 0.0000000 0.0000000 0.0000000 -2.2740876 5 Ho 3.7192850 0.0000000 0.0000000 0.0000000 3.7192850 0.0000000 0.0000000 0.0000000 5.4622383 6 Bi 5.1331023 0.0000000 0.0000000 0.0000000 5.1331023 0.0000000 0.0000000 0.0000000 2.7160346 7 Bi 5.1331023 0.0000000 0.0000000 0.0000000 5.1331023 0.0000000 0.0000000 0.0000000 2.7160346 8 Br -1.9784805 0.0000000 0.0000000 0.0000000 -1.9784805 0.0000000 0.0000000 0.0000000 -1.7979572 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:46:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:46:03]------------------------- 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/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.856009410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.856009410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.076937940000001 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.14890271873233 15.999 2 O 0.50000000000000 0.00000000000000 0.85109728126767 15.999 3 O 0.00000000000000 0.50000000000000 0.85109728126767 15.999 4 O 0.50000000000000 0.00000000000000 0.14890271873233 15.999 5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 6 Bi 0.50000000000000 0.50000000000000 0.27276679143972 208.980 7 Bi 0.50000000000000 0.50000000000000 0.72723320856028 208.980 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.568028229999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.568028229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.153875880000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07445135936617 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07445135936617 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07445135936617 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07445135936617 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07445135936617 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07445135936617 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07445135936617 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07445135936617 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07445135936617 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57445135936617 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57445135936617 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57445135936617 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57445135936617 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57445135936617 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57445135936617 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57445135936617 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57445135936617 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57445135936617 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42554864063383 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.42554864063383 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.42554864063383 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.42554864063383 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.42554864063383 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.42554864063383 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.42554864063383 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.42554864063383 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.42554864063383 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.92554864063383 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.92554864063383 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.92554864063383 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.92554864063383 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.92554864063383 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.92554864063383 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.92554864063383 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.92554864063383 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.92554864063383 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.42554864063383 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42554864063383 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42554864063383 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42554864063383 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42554864063383 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42554864063383 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42554864063383 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42554864063383 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42554864063383 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92554864063383 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92554864063383 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92554864063383 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92554864063383 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92554864063383 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92554864063383 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92554864063383 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92554864063383 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92554864063383 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07445135936617 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07445135936617 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07445135936617 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07445135936617 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07445135936617 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07445135936617 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07445135936617 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07445135936617 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07445135936617 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57445135936617 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57445135936617 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57445135936617 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57445135936617 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57445135936617 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57445135936617 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57445135936617 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57445135936617 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57445135936617 15.999 > 55 73 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 73 74 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 73 75 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 73 76 Ho 0.00000000000000 0.33333333333333 0.00000000000000 164.930 > 73 77 Ho 0.33333333333333 0.33333333333333 0.00000000000000 164.930 > 73 78 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 73 79 Ho 0.00000000000000 0.66666666666667 0.00000000000000 164.930 > 73 80 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 73 81 Ho 0.66666666666667 0.66666666666667 0.00000000000000 164.930 > 73 82 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 73 83 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 73 84 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 73 85 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 73 86 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 73 87 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 73 88 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 73 89 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 73 90 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 73 91 Bi 0.16666666666667 0.16666666666667 0.13638339571986 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.13638339571986 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.13638339571986 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.13638339571986 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.13638339571986 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.13638339571986 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.13638339571986 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.13638339571986 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.13638339571986 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.63638339571986 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.63638339571986 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.63638339571986 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.63638339571986 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.63638339571986 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.63638339571986 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.63638339571986 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.63638339571986 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.63638339571986 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.36361660428014 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.36361660428014 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.36361660428014 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.36361660428014 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.36361660428014 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.36361660428014 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.36361660428014 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.36361660428014 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.36361660428014 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.86361660428014 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.86361660428014 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.86361660428014 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.86361660428014 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.86361660428014 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.86361660428014 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.86361660428014 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.86361660428014 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.86361660428014 208.980 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5009200 0.0000000 0.0000000 0.0000000 6.5009200 0.0000000 0.0000000 0.0000000 5.7130954 -------------------------- Born effective charges -------------------------- 1 O -3.8465058 0.0000000 0.0000000 0.0000000 -2.1569988 0.0000000 0.0000000 0.0000000 -2.2740876 2 O -2.1569988 0.0000000 0.0000000 0.0000000 -3.8465058 0.0000000 0.0000000 0.0000000 -2.2740876 3 O -3.8465058 0.0000000 0.0000000 0.0000000 -2.1569988 0.0000000 0.0000000 0.0000000 -2.2740876 4 O -2.1569988 0.0000000 0.0000000 0.0000000 -3.8465058 0.0000000 0.0000000 0.0000000 -2.2740876 5 Ho 3.7192850 0.0000000 0.0000000 0.0000000 3.7192850 0.0000000 0.0000000 0.0000000 5.4622383 6 Bi 5.1331023 0.0000000 0.0000000 0.0000000 5.1331023 0.0000000 0.0000000 0.0000000 2.7160346 7 Bi 5.1331023 0.0000000 0.0000000 0.0000000 5.1331023 0.0000000 0.0000000 0.0000000 2.7160346 8 Br -1.9784805 0.0000000 0.0000000 0.0000000 -1.9784805 0.0000000 0.0000000 0.0000000 -1.7979572 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.81, Number of G-points: 299, Lambda: 0.21 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-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 1.783 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 5.710 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.926 ( 0.000 0.000 0.000) 0.000 8.926 ( 0.000 0.000 0.000) 0.000 9.463 ( 0.000 0.000 0.000) 0.000 12.333 ( 0.000 0.000 0.000) 0.000 13.100 ( 0.000 0.000 0.000) 0.000 13.984 ( 0.000 0.000 0.000) 0.000 13.984 ( 0.000 0.000 0.000) 0.000 14.051 ( 0.000 0.000 0.000) 0.000 14.051 ( 0.000 0.000 0.000) 0.000 16.245 ( 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 17.329 0.000 0.000) 17.329 0.607 ( 29.166 0.000 0.000) 29.166 0.877 ( 42.758 0.000 0.000) 42.758 1.821 ( 3.586 0.000 0.000) 3.586 1.902 ( 10.850 0.000 0.000) 10.850 2.220 ( 1.021 0.000 0.000) 1.021 2.476 ( 1.581 0.000 0.000) 1.581 2.652 ( 2.617 0.000 0.000) 2.617 3.161 ( -0.841 0.000 0.000) 0.841 3.261 ( 3.641 0.000 0.000) 3.641 3.765 ( 6.027 0.000 0.000) 6.027 5.581 ( -11.876 0.000 0.000) 11.876 8.538 ( 12.604 0.000 0.000) 12.604 9.053 ( 12.562 0.000 0.000) 12.562 9.067 ( 10.960 0.000 0.000) 10.960 9.445 ( -0.016 0.000 0.000) 0.016 11.951 ( 4.369 0.000 0.000) 4.369 12.299 ( -3.219 0.000 0.000) 3.219 13.082 ( -1.645 0.000 0.000) 1.645 13.942 ( -4.166 0.000 0.000) 4.166 14.027 ( -2.396 0.000 0.000) 2.396 14.053 ( 6.719 0.000 0.000) 6.719 16.103 ( -10.281 0.000 0.000) 10.281 16.345 ( -0.355 0.000 0.000) 0.355 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 19.974 0.000 0.000) 19.974 1.144 ( 24.308 0.000 0.000) 24.308 1.679 ( 36.923 0.000 0.000) 36.923 1.912 ( 5.172 0.000 0.000) 5.172 2.143 ( 10.974 0.000 0.000) 10.974 2.248 ( 1.725 0.000 0.000) 1.725 2.552 ( 7.177 0.000 0.000) 7.177 2.711 ( 2.792 0.000 0.000) 2.792 3.137 ( -1.591 0.000 0.000) 1.591 3.343 ( 4.861 0.000 0.000) 4.861 3.963 ( 13.442 0.000 0.000) 13.442 5.295 ( -15.356 0.000 0.000) 15.356 8.895 ( 22.565 0.000 0.000) 22.565 9.109 ( -8.362 0.000 0.000) 8.362 9.412 ( 22.890 0.000 0.000) 22.890 9.638 ( 19.226 0.000 0.000) 19.226 12.065 ( 6.618 0.000 0.000) 6.618 12.214 ( -5.163 0.000 0.000) 5.163 13.048 ( -1.349 0.000 0.000) 1.349 13.817 ( -8.336 0.000 0.000) 8.336 13.956 ( -4.700 0.000 0.000) 4.700 14.235 ( 10.934 0.000 0.000) 10.934 15.872 ( -12.585 0.000 0.000) 12.585 16.273 ( -6.730 0.000 0.000) 6.730 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 20.690 0.000 0.000) 20.690 1.571 ( 18.505 0.000 0.000) 18.505 2.014 ( 4.782 0.000 0.000) 4.782 2.284 ( 3.743 0.000 0.000) 3.743 2.285 ( 1.893 0.000 0.000) 1.893 2.311 ( 25.390 0.000 0.000) 25.390 2.742 ( -0.025 0.000 0.000) 0.025 2.769 ( 12.721 0.000 0.000) 12.721 3.099 ( -2.140 0.000 0.000) 2.140 3.494 ( 11.334 0.000 0.000) 11.334 4.270 ( 16.474 0.000 0.000) 16.474 5.017 ( -11.554 0.000 0.000) 11.554 8.845 ( -16.507 0.000 0.000) 16.507 9.406 ( 27.812 0.000 0.000) 27.812 9.942 ( 29.530 0.000 0.000) 29.530 10.058 ( 20.870 0.000 0.000) 20.870 12.099 ( -6.239 0.000 0.000) 6.239 12.190 ( 5.256 0.000 0.000) 5.256 13.051 ( 2.229 0.000 0.000) 2.229 13.609 ( -12.511 0.000 0.000) 12.511 13.841 ( -6.721 0.000 0.000) 6.721 14.467 ( 11.752 0.000 0.000) 11.752 15.610 ( -13.579 0.000 0.000) 13.579 16.090 ( -11.072 0.000 0.000) 11.072 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 20.139 0.000 0.000) 20.139 1.886 ( 13.171 0.000 0.000) 13.171 2.097 ( 3.467 0.000 0.000) 3.467 2.319 ( 1.426 0.000 0.000) 1.426 2.331 ( 1.451 0.000 0.000) 1.451 2.651 ( 5.510 0.000 0.000) 5.510 2.739 ( 3.931 0.000 0.000) 3.931 2.977 ( 6.769 0.000 0.000) 6.769 3.054 ( -2.332 0.000 0.000) 2.332 3.800 ( 18.227 0.000 0.000) 18.227 4.588 ( 14.687 0.000 0.000) 14.687 4.865 ( -3.337 0.000 0.000) 3.337 8.491 ( -18.146 0.000 0.000) 18.146 9.966 ( 27.301 0.000 0.000) 27.301 10.434 ( 16.406 0.000 0.000) 16.406 10.563 ( 32.126 0.000 0.000) 32.126 11.971 ( -6.366 0.000 0.000) 6.366 12.261 ( 1.902 0.000 0.000) 1.902 13.145 ( 7.011 0.000 0.000) 7.011 13.319 ( -16.620 0.000 0.000) 16.620 13.693 ( -7.956 0.000 0.000) 7.956 14.684 ( 9.699 0.000 0.000) 9.699 15.335 ( -13.720 0.000 0.000) 13.720 15.856 ( -11.765 0.000 0.000) 11.765 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 17.252 0.000 0.000) 17.252 2.102 ( 8.614 0.000 0.000) 8.614 2.151 ( 2.001 0.000 0.000) 2.001 2.337 ( 0.298 0.000 0.000) 0.298 2.353 ( 0.905 0.000 0.000) 0.905 2.624 ( -2.929 0.000 0.000) 2.929 2.866 ( 4.928 0.000 0.000) 4.928 3.010 ( -1.939 0.000 0.000) 1.939 3.024 ( -1.556 0.000 0.000) 1.556 4.152 ( 15.467 0.000 0.000) 15.467 4.836 ( 9.825 0.000 0.000) 9.825 4.869 ( 2.701 0.000 0.000) 2.701 8.158 ( -14.309 0.000 0.000) 14.309 10.455 ( 20.657 0.000 0.000) 20.657 10.702 ( 10.244 0.000 0.000) 10.244 11.198 ( 30.831 0.000 0.000) 30.831 11.856 ( -4.918 0.000 0.000) 4.918 12.278 ( 0.136 0.000 0.000) 0.136 12.950 ( -20.129 0.000 0.000) 20.129 13.305 ( 8.143 0.000 0.000) 8.143 13.536 ( -7.256 0.000 0.000) 7.256 14.843 ( 6.102 0.000 0.000) 6.102 15.078 ( -11.479 0.000 0.000) 11.479 15.644 ( -8.891 0.000 0.000) 8.891 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 7.558 0.000 0.000) 7.558 2.178 ( 0.645 0.000 0.000) 0.645 2.230 ( 4.014 0.000 0.000) 4.014 2.329 ( -0.974 0.000 0.000) 0.974 2.372 ( 1.002 0.000 0.000) 1.002 2.579 ( -1.268 0.000 0.000) 1.268 2.927 ( 1.420 0.000 0.000) 1.420 2.961 ( -3.065 0.000 0.000) 3.065 2.982 ( -0.785 0.000 0.000) 0.785 4.372 ( 5.880 0.000 0.000) 5.880 4.925 ( 1.935 0.000 0.000) 1.935 4.969 ( 3.405 0.000 0.000) 3.405 7.953 ( -5.499 0.000 0.000) 5.499 10.749 ( 7.922 0.000 0.000) 7.922 10.839 ( 3.475 0.000 0.000) 3.475 11.747 ( 21.292 0.000 0.000) 21.292 11.786 ( -1.873 0.000 0.000) 1.873 12.277 ( -0.082 0.000 0.000) 0.082 12.548 ( -17.488 0.000 0.000) 17.488 13.426 ( -3.151 0.000 0.000) 3.151 13.433 ( 3.775 0.000 0.000) 3.775 14.907 ( -4.798 0.000 0.000) 4.798 14.925 ( 2.049 0.000 0.000) 2.049 15.519 ( -3.343 0.000 0.000) 3.343 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 12.631 12.631 0.000) 17.863 0.546 ( 13.365 13.365 0.000) 18.900 1.359 ( 30.535 30.535 0.000) 43.183 1.928 ( 6.851 6.851 0.000) 9.689 1.946 ( 7.119 7.119 0.000) 10.067 2.250 ( 2.169 2.169 0.000) 3.067 2.485 ( 1.107 1.107 0.000) 1.566 2.697 ( 3.510 3.510 0.000) 4.964 3.158 ( -2.144 -2.144 0.000) 3.033 3.327 ( 7.563 7.563 0.000) 10.696 3.797 ( 3.842 3.842 0.000) 5.434 5.485 ( -9.178 -9.178 0.000) 12.979 8.409 ( -0.079 -0.079 0.000) 0.111 8.824 ( -5.152 -5.152 0.000) 7.286 9.401 ( -3.259 -3.259 0.000) 4.608 9.503 ( 23.828 23.828 0.000) 33.697 12.089 ( 8.794 8.794 0.000) 12.436 12.280 ( -1.846 -1.846 0.000) 2.610 13.033 ( -3.762 -3.762 0.000) 5.320 13.823 ( -8.014 -8.014 0.000) 11.334 13.904 ( -7.165 -7.165 0.000) 10.132 14.196 ( 10.260 10.260 0.000) 14.510 16.039 ( -7.275 -7.275 0.000) 10.289 16.463 ( 4.769 4.769 0.000) 6.745 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 18.179 8.007 0.000) 19.864 0.998 ( 25.977 -5.823 0.000) 26.622 1.941 ( 26.333 18.555 0.000) 32.213 2.025 ( 5.239 10.464 0.000) 11.702 2.174 ( 10.683 3.030 0.000) 11.104 2.302 ( 3.414 4.258 0.000) 5.457 2.547 ( 6.431 -0.349 0.000) 6.441 2.765 ( 2.701 4.599 0.000) 5.334 3.119 ( -1.261 0.237 0.000) 1.283 3.477 ( 6.705 11.467 0.000) 13.284 3.955 ( 12.352 -0.296 0.000) 12.356 5.249 ( -13.444 -4.699 0.000) 14.241 8.616 ( 18.587 -19.400 0.000) 26.867 8.833 ( 3.885 -19.821 0.000) 20.198 9.295 ( -5.258 -4.388 0.000) 6.848 10.000 ( 24.549 21.061 0.000) 32.345 12.233 ( -2.724 2.082 0.000) 3.428 12.249 ( 7.165 14.730 0.000) 16.380 12.960 ( -3.056 -8.517 0.000) 9.049 13.642 ( -10.343 -13.483 0.000) 16.993 13.772 ( -6.598 -13.595 0.000) 15.111 14.428 ( 12.668 15.103 0.000) 19.712 15.844 ( -11.590 -4.268 0.000) 12.351 16.463 ( -4.049 14.207 0.000) 14.773 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 19.876 5.671 0.000) 20.669 1.482 ( 21.769 -5.816 0.000) 22.532 2.132 ( 5.195 10.984 0.000) 12.150 2.283 ( 5.730 4.184 0.000) 7.095 2.305 ( 3.164 2.074 0.000) 3.783 2.479 ( 15.780 8.083 0.000) 17.730 2.757 ( 12.763 -1.084 0.000) 12.809 2.789 ( -0.319 4.239 0.000) 4.251 3.103 ( -0.829 3.017 0.000) 3.129 3.634 ( 10.520 12.480 0.000) 16.322 4.257 ( 16.613 -1.124 0.000) 16.651 4.993 ( -11.044 -2.344 0.000) 11.290 8.793 ( -10.716 -7.125 0.000) 12.868 9.079 ( 26.529 -27.426 0.000) 38.158 9.350 ( 13.021 -30.248 0.000) 32.932 10.461 ( 21.419 13.617 0.000) 25.380 12.174 ( -3.162 7.759 0.000) 8.379 12.355 ( 2.858 13.030 0.000) 13.340 12.937 ( 1.146 -11.202 0.000) 11.261 13.405 ( -13.551 -17.085 0.000) 21.807 13.631 ( -7.413 -15.986 0.000) 17.621 14.686 ( 12.789 18.274 0.000) 22.305 15.596 ( -12.950 -2.338 0.000) 13.160 16.329 ( -8.738 19.645 0.000) 21.501 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 19.798 4.608 0.000) 20.327 1.853 ( 15.348 -2.204 0.000) 15.506 2.226 ( 4.088 11.994 0.000) 12.672 2.343 ( 1.813 3.315 0.000) 3.778 2.344 ( 1.278 1.272 0.000) 1.803 2.738 ( 6.010 0.056 0.000) 6.010 2.771 ( 1.880 8.005 0.000) 8.222 2.970 ( 7.103 -0.626 0.000) 7.130 3.072 ( -2.217 3.726 0.000) 4.336 3.910 ( 16.268 10.285 0.000) 19.247 4.579 ( 14.961 -0.683 0.000) 14.976 4.843 ( -3.594 -2.180 0.000) 4.204 8.494 ( -16.943 0.054 0.000) 16.943 9.629 ( 27.570 -29.917 0.000) 40.683 9.708 ( 20.336 -44.429 0.000) 48.862 10.850 ( 17.578 1.735 0.000) 17.663 12.112 ( -2.810 13.854 0.000) 14.136 12.366 ( -1.008 5.743 0.000) 5.831 12.975 ( 0.711 -15.953 0.000) 15.968 13.102 ( -16.651 -18.488 0.000) 24.881 13.502 ( -4.262 -12.823 0.000) 13.513 14.922 ( 10.420 20.261 0.000) 22.784 15.338 ( -12.637 -0.157 0.000) 12.638 16.140 ( -9.655 23.508 0.000) 25.413 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 17.241 4.334 0.000) 17.777 2.098 ( 9.321 0.209 0.000) 9.324 2.294 ( 2.714 12.986 0.000) 13.266 2.364 ( 0.814 1.307 0.000) 1.540 2.367 ( 0.600 3.466 0.000) 3.517 2.715 ( -1.984 6.519 0.000) 6.815 2.891 ( 4.619 2.237 0.000) 5.132 3.021 ( -1.468 -0.115 0.000) 1.472 3.025 ( -2.274 2.724 0.000) 3.548 4.226 ( 13.997 7.156 0.000) 15.720 4.832 ( 10.046 -0.224 0.000) 10.049 4.841 ( 2.457 -2.779 0.000) 3.710 8.175 ( -13.930 1.498 0.000) 14.011 10.094 ( 16.974 -45.049 0.000) 48.141 10.138 ( 22.262 -28.742 0.000) 36.355 11.160 ( 13.252 -15.891 0.000) 20.691 12.078 ( 0.052 18.718 0.000) 18.718 12.346 ( -0.421 1.418 0.000) 1.479 12.750 ( -18.192 -16.021 0.000) 24.241 12.898 ( -8.108 -31.198 0.000) 32.235 13.501 ( 3.417 -4.099 0.000) 5.336 15.092 ( 6.552 21.458 0.000) 22.436 15.108 ( -9.911 2.911 0.000) 10.329 15.966 ( -7.310 26.327 0.000) 27.323 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 8.068 4.802 0.000) 9.389 2.226 ( 3.456 0.550 0.000) 3.500 2.328 ( 0.421 13.932 0.000) 13.938 2.369 ( -0.205 4.104 0.000) 4.109 2.382 ( 1.145 1.031 0.000) 1.541 2.686 ( -0.818 8.638 0.000) 8.677 2.953 ( 1.987 2.035 0.000) 2.844 2.957 ( -3.222 -0.277 0.000) 3.234 2.987 ( -1.526 1.515 0.000) 2.150 4.426 ( 5.389 5.365 0.000) 7.605 4.894 ( 1.883 -3.066 0.000) 3.597 4.969 ( 3.498 0.066 0.000) 3.499 7.975 ( -5.398 1.873 0.000) 5.713 10.339 ( 6.635 -39.484 0.000) 40.038 10.465 ( 9.109 -25.794 0.000) 27.355 11.357 ( 5.638 -34.009 0.000) 34.473 12.145 ( 7.226 18.437 0.000) 19.802 12.357 ( 1.137 4.296 0.000) 4.444 12.404 ( -15.383 -8.282 0.000) 17.471 12.730 ( -6.253 -45.440 0.000) 45.868 13.573 ( 2.472 -2.083 0.000) 3.233 14.965 ( -3.902 5.718 0.000) 6.922 15.180 ( 2.203 22.029 0.000) 22.139 15.863 ( -2.724 27.928 0.000) 28.060 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 14.473 14.473 0.000) 20.468 1.078 ( 13.563 13.563 0.000) 19.181 2.242 ( 6.395 6.395 0.000) 9.044 2.285 ( 14.519 14.519 0.000) 20.533 2.286 ( 10.605 10.605 0.000) 14.998 2.384 ( 4.338 4.338 0.000) 6.134 2.560 ( 3.036 3.036 0.000) 4.293 2.833 ( 1.280 1.280 0.000) 1.810 3.189 ( 6.069 6.069 0.000) 8.583 3.733 ( 12.229 12.229 0.000) 17.294 3.995 ( 6.441 6.441 0.000) 9.108 5.111 ( -8.782 -8.782 0.000) 12.420 8.387 ( -1.380 -1.380 0.000) 1.952 8.519 ( -9.926 -9.926 0.000) 14.038 9.178 ( -8.269 -8.269 0.000) 11.693 10.347 ( 13.474 13.474 0.000) 19.056 12.301 ( 4.572 4.572 0.000) 6.466 12.539 ( 12.490 12.490 0.000) 17.664 12.738 ( -12.143 -12.143 0.000) 17.173 13.345 ( -15.965 -15.965 0.000) 22.578 13.526 ( -10.688 -10.688 0.000) 15.115 14.757 ( 17.119 17.119 0.000) 24.211 15.708 ( -8.700 -8.700 0.000) 12.304 16.673 ( 5.603 5.603 0.000) 7.924 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 17.789 11.404 0.000) 21.131 1.448 ( 21.056 3.789 0.000) 21.394 2.342 ( 3.607 4.062 0.000) 5.433 2.417 ( 2.354 8.304 0.000) 8.631 2.428 ( 4.130 14.847 0.000) 15.411 2.572 ( 10.925 2.339 0.000) 11.173 2.735 ( 12.838 -0.741 0.000) 12.860 2.835 ( -0.220 0.062 0.000) 0.229 3.281 ( 1.674 12.311 0.000) 12.424 3.936 ( 10.124 16.746 0.000) 19.569 4.248 ( 16.561 1.186 0.000) 16.604 4.922 ( -9.244 -4.777 0.000) 10.405 8.451 ( 2.281 -23.991 0.000) 24.099 8.544 ( 15.598 -22.164 0.000) 27.102 8.959 ( -12.851 -10.950 0.000) 16.883 10.554 ( 7.772 -2.501 0.000) 8.164 12.394 ( 3.875 13.060 0.000) 13.623 12.438 ( -14.095 -14.256 0.000) 20.047 12.784 ( 7.635 5.281 0.000) 9.283 13.011 ( -17.162 -21.679 0.000) 27.650 13.344 ( -7.179 -12.299 0.000) 14.241 15.090 ( 15.763 20.778 0.000) 26.081 15.519 ( -9.727 -4.804 0.000) 10.849 16.697 ( -2.457 14.786 0.000) 14.989 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 18.869 9.604 0.000) 21.173 1.848 ( 17.936 2.568 0.000) 18.119 2.377 ( 0.701 1.993 0.000) 2.112 2.452 ( 1.338 7.093 0.000) 7.218 2.526 ( 5.504 16.730 0.000) 17.612 2.740 ( 5.513 0.297 0.000) 5.521 2.850 ( 2.260 0.576 0.000) 2.332 2.961 ( 8.202 0.256 0.000) 8.206 3.256 ( -3.350 12.610 0.000) 13.048 4.172 ( 13.019 15.064 0.000) 19.910 4.577 ( 15.441 1.130 0.000) 15.483 4.780 ( -4.235 -3.998 0.000) 5.824 8.458 ( -8.686 -6.145 0.000) 10.640 8.820 ( 6.183 -40.927 0.000) 41.391 8.950 ( 23.834 -34.384 0.000) 41.837 10.662 ( 2.771 -16.878 0.000) 17.104 12.158 ( -13.711 -27.541 0.000) 30.766 12.396 ( -6.359 5.965 0.000) 8.719 12.716 ( -9.306 -13.187 0.000) 16.140 12.808 ( -5.923 1.801 0.000) 6.191 13.289 ( 2.204 -9.363 0.000) 9.619 15.336 ( -8.296 0.415 0.000) 8.306 15.371 ( 12.140 22.950 0.000) 25.963 16.608 ( -5.632 20.853 0.000) 21.600 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 17.234 8.854 0.000) 19.376 2.138 ( 10.892 4.219 0.000) 11.680 2.390 ( 0.697 1.747 0.000) 1.881 2.472 ( 0.691 6.637 0.000) 6.673 2.628 ( 4.311 18.310 0.000) 18.810 2.806 ( 2.096 2.756 0.000) 3.463 2.915 ( 3.288 -0.028 0.000) 3.289 3.031 ( -1.068 1.762 0.000) 2.061 3.177 ( -4.076 11.363 0.000) 12.072 4.421 ( 11.003 11.853 0.000) 16.173 4.760 ( 1.648 -5.180 0.000) 5.436 4.839 ( 10.407 1.326 0.000) 10.491 8.192 ( -13.600 -1.033 0.000) 13.639 9.122 ( 19.609 -49.884 0.000) 53.600 9.444 ( 24.150 -37.959 0.000) 44.990 10.644 ( -4.964 -31.726 0.000) 32.112 11.891 ( -13.030 -41.100 0.000) 43.116 12.156 ( -13.403 -18.979 0.000) 23.234 12.622 ( -10.353 -0.572 0.000) 10.369 12.658 ( 0.357 13.228 0.000) 13.232 13.370 ( 4.321 -9.147 0.000) 10.117 15.199 ( -5.205 6.416 0.000) 8.261 15.567 ( 7.405 23.984 0.000) 25.101 16.498 ( -4.943 24.389 0.000) 24.885 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 3.521 5.128 0.000) 6.221 2.332 ( 6.952 7.949 0.000) 10.560 2.415 ( 2.675 2.618 0.000) 3.743 2.481 ( 0.172 6.623 0.000) 6.626 2.686 ( 1.404 20.319 0.000) 20.367 2.837 ( 0.922 5.350 0.000) 5.429 2.961 ( -3.909 1.499 0.000) 4.187 2.964 ( 1.471 -0.135 0.000) 1.477 3.111 ( -2.074 10.100 0.000) 10.310 4.580 ( 4.310 9.717 0.000) 10.630 4.804 ( 1.703 -5.868 0.000) 6.110 4.981 ( 3.643 1.451 0.000) 3.921 7.992 ( -5.480 -2.021 0.000) 5.841 9.485 ( 13.123 -42.957 0.000) 44.916 9.832 ( 12.029 -35.455 0.000) 37.440 10.491 ( -7.662 -49.161 0.000) 49.755 11.668 ( -7.451 -52.874 0.000) 53.397 11.963 ( -5.069 -22.644 0.000) 23.204 12.464 ( -4.427 0.207 0.000) 4.432 12.670 ( 0.436 19.728 0.000) 19.733 13.432 ( 1.612 -11.338 0.000) 11.452 15.131 ( -1.682 10.653 0.000) 10.785 15.665 ( 2.457 24.361 0.000) 24.485 16.427 ( -1.909 26.027 0.000) 26.097 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 15.383 15.383 0.000) 21.755 1.640 ( 14.546 14.546 0.000) 20.571 2.395 ( 1.746 1.746 0.000) 2.469 2.570 ( 4.670 4.670 0.000) 6.604 2.621 ( 4.749 4.749 0.000) 6.716 2.745 ( 12.171 12.171 0.000) 17.212 2.748 ( 5.856 5.856 0.000) 8.282 2.830 ( 0.091 0.091 0.000) 0.129 3.465 ( 4.564 4.564 0.000) 6.454 4.253 ( 13.249 13.249 0.000) 18.737 4.358 ( 11.539 11.539 0.000) 16.318 4.807 ( -6.459 -6.459 0.000) 9.134 8.056 ( -13.007 -13.007 0.000) 18.395 8.277 ( -4.080 -4.080 0.000) 5.770 8.728 ( -14.094 -14.094 0.000) 19.932 10.447 ( -6.684 -6.684 0.000) 9.452 12.009 ( -24.044 -24.044 0.000) 34.003 12.545 ( -24.141 -24.141 0.000) 34.141 12.647 ( 10.864 10.864 0.000) 15.364 12.943 ( 5.548 5.548 0.000) 7.846 13.125 ( -9.313 -9.313 0.000) 13.171 15.426 ( -4.089 -4.089 0.000) 5.783 15.482 ( 18.035 18.035 0.000) 25.505 16.892 ( 5.181 5.181 0.000) 7.326 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 17.351 13.354 0.000) 21.895 1.972 ( 17.164 9.808 0.000) 19.769 2.416 ( 0.601 1.775 0.000) 1.874 2.604 ( 0.658 7.665 0.000) 7.693 2.750 ( 6.032 0.549 0.000) 6.057 2.830 ( 5.266 11.484 0.000) 12.634 2.852 ( 2.252 0.389 0.000) 2.285 3.018 ( 10.998 7.295 0.000) 13.197 3.473 ( -2.673 7.686 0.000) 8.137 4.480 ( 10.751 15.147 0.000) 18.575 4.647 ( 14.652 6.249 0.000) 15.929 4.688 ( -4.784 -5.169 0.000) 7.043 7.967 ( 3.535 -32.176 0.000) 32.370 8.368 ( 12.327 -22.140 0.000) 25.340 8.398 ( -17.432 -11.295 0.000) 20.771 10.299 ( -8.997 -17.413 0.000) 19.599 11.529 ( -23.800 -32.496 0.000) 40.279 12.045 ( -24.715 -28.486 0.000) 37.713 12.835 ( 7.544 12.090 0.000) 14.250 12.837 ( -12.375 -0.831 0.000) 12.403 13.093 ( 2.512 -10.967 0.000) 11.251 15.369 ( -1.530 3.041 0.000) 3.404 15.795 ( 13.131 19.009 0.000) 23.103 16.930 ( -0.664 11.324 0.000) 11.343 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 11.927 9.062 0.000) 14.979 2.274 ( 16.608 11.924 0.000) 20.445 2.427 ( 0.585 1.994 0.000) 2.078 2.613 ( 0.317 7.113 0.000) 7.120 2.847 ( 3.926 1.489 0.000) 4.199 2.912 ( 3.236 0.134 0.000) 3.239 2.927 ( 3.541 8.948 0.000) 9.623 3.161 ( 3.249 13.369 0.000) 13.758 3.398 ( -4.119 9.575 0.000) 10.423 4.640 ( 0.084 -6.670 0.000) 6.671 4.677 ( 8.486 13.286 0.000) 15.765 4.899 ( 10.068 4.831 0.000) 11.167 7.962 ( -12.147 -32.125 0.000) 34.345 8.302 ( 16.458 -21.853 0.000) 27.357 8.721 ( 21.434 -32.389 0.000) 38.839 10.030 ( -19.313 -26.968 0.000) 33.170 11.063 ( -22.712 -39.643 0.000) 45.688 11.617 ( -16.588 -32.258 0.000) 36.273 12.580 ( -12.264 -4.494 0.000) 13.062 12.951 ( 4.127 13.178 0.000) 13.809 13.125 ( 0.780 -15.618 0.000) 15.638 15.360 ( 0.358 9.324 0.000) 9.331 16.003 ( 7.695 19.179 0.000) 20.665 16.894 ( -2.266 15.195 0.000) 15.363 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( 3.876 9.527 0.000) 10.285 2.435 ( 0.301 2.561 0.000) 2.579 2.555 ( 9.582 10.891 0.000) 14.506 2.618 ( 0.104 6.779 0.000) 6.780 2.905 ( 1.592 1.840 0.000) 2.433 2.943 ( -1.556 4.296 0.000) 4.569 2.965 ( 1.727 0.396 0.000) 1.772 3.180 ( -0.111 20.951 0.000) 20.951 3.331 ( -2.080 10.673 0.000) 10.873 4.664 ( 1.290 -8.026 0.000) 8.129 4.799 ( 3.317 11.832 0.000) 12.288 5.036 ( 3.543 4.234 0.000) 5.521 7.751 ( -6.155 -26.075 0.000) 26.792 8.775 ( 25.734 -25.534 0.000) 36.252 9.118 ( 14.207 -34.658 0.000) 37.457 9.544 ( -25.985 -41.313 0.000) 48.805 10.672 ( -13.434 -45.118 0.000) 47.076 11.408 ( -4.795 -32.771 0.000) 33.120 12.395 ( -5.172 -6.865 0.000) 8.596 13.004 ( 1.308 13.615 0.000) 13.678 13.132 ( 0.084 -18.541 0.000) 18.541 15.370 ( 0.407 12.734 0.000) 12.740 16.104 ( 2.500 19.107 0.000) 19.270 16.858 ( -1.071 16.993 0.000) 17.027 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 15.378 15.378 0.000) 21.748 2.219 ( 14.128 14.128 0.000) 19.979 2.446 ( 1.331 1.331 0.000) 1.883 2.735 ( 3.416 3.416 0.000) 4.830 2.767 ( 2.949 2.949 0.000) 4.170 2.878 ( 2.231 2.231 0.000) 3.155 2.975 ( 5.213 5.213 0.000) 7.372 3.247 ( 12.907 12.907 0.000) 18.254 3.553 ( 0.975 0.975 0.000) 1.379 4.582 ( -5.078 -5.078 0.000) 7.181 4.749 ( 11.191 11.191 0.000) 15.826 4.821 ( 10.629 10.629 0.000) 15.032 7.468 ( -17.415 -17.415 0.000) 24.628 8.111 ( -3.274 -3.274 0.000) 4.630 8.135 ( -13.500 -13.500 0.000) 19.092 9.993 ( -14.347 -14.347 0.000) 20.290 10.905 ( -29.754 -29.754 0.000) 42.079 11.437 ( -30.818 -30.818 0.000) 43.583 12.750 ( -10.009 -10.009 0.000) 14.155 12.861 ( -9.442 -9.442 0.000) 13.352 13.040 ( 8.116 8.116 0.000) 11.477 15.453 ( 5.040 5.040 0.000) 7.127 16.117 ( 13.212 13.212 0.000) 18.684 17.076 ( 3.943 3.943 0.000) 5.577 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 1.938 2.134 0.000) 2.883 2.488 ( 11.568 12.134 0.000) 16.764 2.537 ( 14.136 13.390 0.000) 19.471 2.745 ( -0.177 5.935 0.000) 5.937 2.860 ( 4.231 -0.157 0.000) 4.234 2.933 ( 2.959 1.974 0.000) 3.557 3.054 ( 2.069 5.770 0.000) 6.130 3.475 ( 9.184 15.658 0.000) 18.152 3.541 ( -1.532 4.903 0.000) 5.136 4.504 ( -2.226 -6.662 0.000) 7.024 4.931 ( 7.236 11.673 0.000) 13.734 5.025 ( 8.662 7.296 0.000) 11.326 7.212 ( -10.583 -35.126 0.000) 36.685 7.998 ( 3.511 -14.009 0.000) 14.442 8.217 ( 12.440 -17.140 0.000) 21.179 9.635 ( -24.002 -12.998 0.000) 27.296 10.348 ( -25.793 -31.508 0.000) 40.719 10.905 ( -19.971 -38.220 0.000) 43.123 12.455 ( -15.747 -7.325 0.000) 17.367 12.752 ( -3.506 -21.218 0.000) 21.506 13.162 ( 4.335 8.124 0.000) 9.208 15.552 ( 4.443 9.394 0.000) 10.392 16.323 ( 7.473 12.895 0.000) 14.904 17.113 ( 0.407 7.214 0.000) 7.225 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 0.425 2.012 0.000) 2.057 2.647 ( 4.005 11.762 0.000) 12.426 2.742 ( -0.103 5.555 0.000) 5.556 2.793 ( 9.492 12.491 0.000) 15.688 2.919 ( 1.518 -0.275 0.000) 1.542 2.984 ( 1.671 1.450 0.000) 2.213 3.042 ( -2.775 6.312 0.000) 6.895 3.513 ( -0.926 7.449 0.000) 7.507 3.593 ( 2.688 19.234 0.000) 19.421 4.493 ( 0.380 -8.885 0.000) 8.893 5.033 ( 2.743 11.146 0.000) 11.478 5.145 ( 3.125 6.240 0.000) 6.979 7.037 ( -5.441 -39.983 0.000) 40.352 8.299 ( 23.201 -25.317 0.000) 34.340 8.500 ( 11.528 -26.399 0.000) 28.807 9.045 ( -30.957 -8.392 0.000) 32.074 9.921 ( -14.243 -29.343 0.000) 32.617 10.669 ( -4.920 -40.693 0.000) 40.989 12.213 ( -6.958 -10.665 0.000) 12.734 12.704 ( -1.250 -23.792 0.000) 23.825 13.218 ( 1.348 8.047 0.000) 8.159 15.616 ( 1.725 11.386 0.000) 11.516 16.420 ( 2.380 12.626 0.000) 12.848 17.112 ( -0.214 8.845 0.000) 8.848 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 1.370 1.370 0.000) 1.937 2.723 ( 10.483 10.483 0.000) 14.825 2.810 ( 13.293 13.293 0.000) 18.799 2.838 ( 1.791 1.791 0.000) 2.532 2.856 ( 1.476 1.476 0.000) 2.087 2.978 ( 2.313 2.313 0.000) 3.272 3.159 ( 3.989 3.989 0.000) 5.641 3.606 ( 1.970 1.970 0.000) 2.786 3.754 ( 11.935 11.935 0.000) 16.879 4.387 ( -4.797 -4.797 0.000) 6.784 5.126 ( 7.546 7.546 0.000) 10.672 5.169 ( 6.636 6.636 0.000) 9.384 6.628 ( -23.250 -23.250 0.000) 32.881 7.807 ( -2.443 -2.443 0.000) 3.455 8.042 ( -1.354 -1.354 0.000) 1.915 9.413 ( -13.428 -13.428 0.000) 18.990 9.818 ( -21.370 -21.370 0.000) 30.221 10.175 ( -30.828 -30.828 0.000) 43.598 12.303 ( -12.200 -12.200 0.000) 17.253 12.329 ( -14.812 -14.812 0.000) 20.947 13.283 ( 4.173 4.173 0.000) 5.901 15.716 ( 6.705 6.705 0.000) 9.483 16.521 ( 7.112 7.112 0.000) 10.058 17.204 ( 2.481 2.481 0.000) 3.509 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 0.517 1.416 0.000) 1.507 2.835 ( -0.315 3.660 0.000) 3.674 2.871 ( 3.790 9.919 0.000) 10.619 2.903 ( 1.395 -1.048 0.000) 1.745 3.017 ( 1.247 1.646 0.000) 2.065 3.038 ( 8.585 11.595 0.000) 14.428 3.184 ( -1.649 7.010 0.000) 7.201 3.630 ( 0.526 4.353 0.000) 4.385 3.926 ( 4.600 13.828 0.000) 14.573 4.325 ( -1.298 -7.434 0.000) 7.547 5.227 ( 2.625 7.999 0.000) 8.419 5.266 ( 2.665 5.460 0.000) 6.076 6.300 ( -8.774 -31.631 0.000) 32.826 7.913 ( 9.453 -10.203 0.000) 13.908 8.085 ( 3.032 -15.144 0.000) 15.444 9.012 ( -20.293 1.420 0.000) 20.343 9.514 ( -8.369 -11.834 0.000) 14.495 9.829 ( -5.772 -41.761 0.000) 42.158 12.003 ( -9.050 -9.578 0.000) 13.177 12.222 ( -2.559 -23.092 0.000) 23.233 13.336 ( 1.264 4.011 0.000) 4.205 15.809 ( 2.404 7.658 0.000) 8.026 16.613 ( 2.233 6.876 0.000) 7.229 17.231 ( 0.483 3.582 0.000) 3.614 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 0.512 0.512 0.000) 0.724 2.884 ( 0.540 0.540 0.000) 0.764 2.887 ( 0.226 0.226 0.000) 0.320 3.013 ( 3.737 3.737 0.000) 5.286 3.042 ( 0.820 0.820 0.000) 1.160 3.226 ( 6.360 6.360 0.000) 8.995 3.279 ( 1.764 1.764 0.000) 2.494 3.688 ( 1.479 1.479 0.000) 2.092 4.127 ( 5.571 5.571 0.000) 7.879 4.216 ( -3.038 -3.038 0.000) 4.296 5.339 ( 2.893 2.893 0.000) 4.092 5.346 ( 2.230 2.230 0.000) 3.154 5.846 ( -12.345 -12.345 0.000) 17.459 7.888 ( -4.804 -4.804 0.000) 6.794 7.894 ( 4.897 4.897 0.000) 6.926 9.014 ( -5.574 -5.574 0.000) 7.883 9.147 ( -17.495 -17.495 0.000) 24.742 9.400 ( -1.478 -1.478 0.000) 2.090 11.859 ( -6.935 -6.935 0.000) 9.808 11.867 ( -7.471 -7.471 0.000) 10.565 13.386 ( 1.188 1.188 0.000) 1.680 15.913 ( 2.680 2.680 0.000) 3.790 16.701 ( 2.144 2.144 0.000) 3.033 17.272 ( 0.866 0.866 0.000) 1.224 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( -0.000 0.000 16.790) 16.790 0.322 ( -0.000 -0.000 16.790) 16.790 0.548 ( 0.000 0.000 28.387) 28.387 1.720 ( -0.000 0.000 -6.240) 6.240 1.720 ( -0.000 -0.000 -6.240) 6.240 2.230 ( 0.000 0.000 1.844) 1.844 2.230 ( 0.000 0.000 1.844) 1.844 3.172 ( 0.000 0.000 0.182) 0.182 3.172 ( 0.000 0.000 0.182) 0.182 3.177 ( -0.000 -0.000 -15.358) 15.358 3.833 ( 0.000 0.000 9.033) 9.033 5.779 ( 0.000 0.000 -0.078) 0.078 8.418 ( 0.000 0.000 0.809) 0.809 8.418 ( 0.000 0.000 0.809) 0.809 8.916 ( -0.000 0.000 -0.963) 0.963 8.916 ( 0.000 -0.000 -0.963) 0.963 9.466 ( 0.000 0.000 0.368) 0.368 13.098 ( -0.000 0.000 -0.184) 0.184 13.979 ( -0.000 0.000 -0.454) 0.454 13.979 ( -0.000 0.000 -0.454) 0.454 14.057 ( 0.000 0.000 0.576) 0.576 14.057 ( -0.000 -0.000 0.576) 0.576 15.430 ( -0.000 0.000 3.507) 3.507 16.242 ( 0.000 0.000 -0.356) 0.356 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 8.508 0.000 14.728) 17.009 0.684 ( 25.553 0.000 7.552) 26.646 0.971 ( 35.765 0.000 8.686) 36.805 1.763 ( 4.015 0.000 -5.796) 7.050 1.867 ( 12.953 0.000 -3.774) 13.491 2.239 ( 0.896 0.000 1.736) 1.953 2.352 ( 7.381 0.000 -3.629) 8.225 2.803 ( -10.439 0.000 3.774) 11.101 3.163 ( -0.862 0.000 0.160) 0.877 3.279 ( 4.088 0.000 0.745) 4.155 3.775 ( 3.027 0.000 2.331) 3.821 5.609 ( -12.497 0.000 2.265) 12.700 8.545 ( 12.576 0.000 0.780) 12.600 9.044 ( 12.613 0.000 -0.911) 12.646 9.075 ( 12.784 0.000 0.775) 12.808 9.449 ( -0.299 0.000 0.351) 0.461 10.401 ( 84.103 0.000 -69.400) 109.040 13.064 ( -3.796 0.000 0.384) 3.815 13.423 ( -34.358 0.000 39.557) 52.394 13.938 ( -4.060 0.000 -0.358) 4.075 14.032 ( -2.506 0.000 0.477) 2.551 14.084 ( 7.999 0.000 3.984) 8.936 15.746 ( 9.856 0.000 -31.373) 32.885 16.193 ( -3.553 0.000 -2.255) 4.209 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 16.311 0.000 4.854) 17.018 1.181 ( 23.188 0.000 3.798) 23.497 1.687 ( 33.575 0.000 0.122) 33.575 1.865 ( 5.874 0.000 -4.658) 7.496 2.157 ( 13.633 0.000 1.779) 13.749 2.264 ( 1.474 0.000 1.407) 2.038 2.485 ( 7.469 0.000 -4.456) 8.697 2.754 ( 2.536 0.000 2.022) 3.243 3.138 ( -1.625 0.000 0.104) 1.628 3.355 ( 3.777 0.000 1.002) 3.907 3.941 ( 12.890 0.000 -1.950) 13.037 5.321 ( -15.277 0.000 2.438) 15.471 8.902 ( 22.513 0.000 0.697) 22.524 9.149 ( -7.726 0.000 3.912) 8.660 9.405 ( 22.985 0.000 -0.762) 22.997 9.642 ( 19.911 0.000 0.367) 19.915 11.440 ( 31.875 0.000 -33.299) 46.096 12.796 ( -21.772 0.000 27.365) 34.969 13.056 ( -4.266 0.000 2.812) 5.110 13.816 ( -8.192 0.000 -0.121) 8.193 13.958 ( -4.854 0.000 0.228) 4.859 14.288 ( 11.730 0.000 6.167) 13.252 15.753 ( -5.972 0.000 -16.198) 17.264 16.112 ( -5.303 0.000 -10.368) 11.645 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 19.701 0.000 0.642) 19.712 1.592 ( 17.913 0.000 2.178) 18.045 1.982 ( 5.583 0.000 -3.178) 6.424 2.215 ( 15.077 0.000 -4.744) 15.806 2.295 ( 1.554 0.000 0.885) 1.788 2.370 ( 11.383 0.000 3.821) 12.007 2.665 ( 7.163 0.000 -4.027) 8.217 2.857 ( 8.794 0.000 5.131) 10.181 3.099 ( -2.174 0.000 0.034) 2.175 3.478 ( 9.991 0.000 -1.456) 10.097 4.247 ( 16.629 0.000 -2.328) 16.791 5.042 ( -11.752 0.000 2.421) 11.999 8.887 ( -17.020 0.000 4.137) 17.516 9.412 ( 27.746 0.000 0.574) 27.752 9.936 ( 29.654 0.000 -0.540) 29.659 10.069 ( 20.882 0.000 1.081) 20.910 11.890 ( 14.714 0.000 -11.481) 18.663 12.420 ( -15.064 0.000 13.715) 20.372 13.026 ( 1.087 0.000 -2.553) 2.775 13.611 ( -12.365 0.000 0.167) 12.366 13.840 ( -6.887 0.000 -0.088) 6.887 14.529 ( 11.969 0.000 6.767) 13.749 15.578 ( -10.932 0.000 -4.150) 11.693 15.969 ( -8.780 0.000 -11.353) 14.352 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 20.333 0.000 -0.062) 20.333 1.897 ( 12.754 0.000 1.166) 12.808 2.081 ( 4.199 0.000 -1.653) 4.513 2.322 ( 1.115 0.000 0.280) 1.149 2.331 ( 1.867 0.000 -0.049) 1.867 2.588 ( 5.631 0.000 -5.105) 7.601 2.730 ( 2.078 0.000 -0.746) 2.208 3.053 ( -2.356 0.000 -0.024) 2.356 3.057 ( 8.088 0.000 6.841) 10.593 3.762 ( 17.163 0.000 -3.816) 17.582 4.569 ( 14.986 0.000 -1.833) 15.098 4.885 ( -3.547 0.000 1.912) 4.029 8.508 ( -20.050 0.000 1.675) 20.120 9.970 ( 27.241 0.000 0.443) 27.244 10.442 ( 16.155 0.000 0.705) 16.171 10.561 ( 32.251 0.000 -0.287) 32.252 11.995 ( -4.714 0.000 2.687) 5.426 12.258 ( -0.148 0.000 -0.464) 0.487 13.109 ( 7.104 0.000 -3.636) 7.980 13.323 ( -16.492 0.000 0.445) 16.498 13.688 ( -8.113 0.000 -0.415) 8.124 14.750 ( 9.811 0.000 6.893) 11.990 15.333 ( -13.155 0.000 -0.227) 13.157 15.780 ( -9.585 0.000 -7.821) 12.371 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 18.281 0.000 1.040) 18.310 2.105 ( 8.179 0.000 0.325) 8.185 2.148 ( 2.593 0.000 -0.327) 2.613 2.336 ( 0.165 0.000 -0.168) 0.236 2.352 ( 0.696 0.000 -0.034) 0.697 2.603 ( -1.765 0.000 -2.281) 2.884 2.773 ( 0.873 0.000 -5.759) 5.825 3.009 ( -1.949 0.000 -0.057) 1.950 3.138 ( 0.599 0.000 8.244) 8.266 4.092 ( 14.409 0.000 -5.875) 15.561 4.823 ( 10.015 0.000 -1.207) 10.087 4.890 ( 3.090 0.000 1.862) 3.607 8.132 ( -16.484 0.000 -2.592) 16.686 10.458 ( 20.623 0.000 0.345) 20.625 10.706 ( 10.172 0.000 0.364) 10.178 11.197 ( 30.900 0.000 -0.082) 30.900 11.858 ( -6.552 0.000 0.265) 6.558 12.286 ( 1.262 0.000 0.851) 1.522 12.957 ( -20.016 0.000 0.681) 20.028 13.281 ( 9.019 0.000 -2.401) 9.333 13.529 ( -7.379 0.000 -0.701) 7.412 14.910 ( 6.018 0.000 6.904) 9.159 15.077 ( -11.694 0.000 -0.042) 11.694 15.606 ( -7.381 0.000 -4.118) 8.451 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 0.854 0.000 0.221) 0.882 2.193 ( 8.863 0.000 3.812) 9.648 2.228 ( 3.685 0.000 -0.185) 3.689 2.327 ( -0.844 0.000 -0.171) 0.862 2.370 ( 1.267 0.000 -0.219) 1.286 2.564 ( -1.661 0.000 -1.423) 2.187 2.753 ( -2.009 0.000 -9.566) 9.774 2.981 ( -0.787 0.000 -0.068) 0.790 3.125 ( -0.800 0.000 8.677) 8.714 4.295 ( 5.369 0.000 -7.313) 9.073 4.950 ( 2.588 0.000 1.792) 3.148 4.963 ( 3.123 0.000 -0.328) 3.141 7.894 ( -6.443 0.000 -5.813) 8.678 10.752 ( 7.915 0.000 0.306) 7.921 10.843 ( 3.507 0.000 0.410) 3.531 11.746 ( 21.139 0.000 -0.124) 21.139 11.766 ( -2.411 0.000 -1.967) 3.111 12.300 ( 0.280 0.000 2.301) 2.318 12.558 ( -17.268 0.000 0.974) 17.296 13.418 ( -3.201 0.000 -0.880) 3.320 13.424 ( 4.248 0.000 -0.903) 4.343 14.899 ( -4.949 0.000 -0.804) 5.014 14.991 ( 1.849 0.000 6.780) 7.028 15.502 ( -2.754 0.000 -1.929) 3.362 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 7.308 7.308 11.302) 15.315 0.630 ( 11.419 11.419 8.230) 18.125 1.400 ( 28.426 28.426 3.601) 40.361 1.858 ( 6.496 6.496 -6.756) 11.404 1.938 ( 8.850 8.850 -0.874) 12.547 2.276 ( 2.442 2.442 2.167) 4.077 2.404 ( 4.288 4.288 -4.011) 7.271 2.752 ( -1.777 -1.777 1.385) 2.869 3.175 ( -2.509 -2.509 0.914) 3.665 3.329 ( 7.609 7.609 0.294) 10.765 3.795 ( 2.930 2.930 0.504) 4.174 5.511 ( -9.222 -9.222 2.339) 13.250 8.421 ( 0.074 0.074 1.226) 1.231 8.823 ( -4.788 -4.788 -0.175) 6.774 9.407 ( -3.142 -3.142 0.687) 4.496 9.513 ( 24.557 24.557 0.995) 34.742 11.062 ( 41.528 41.528 -50.923) 77.732 13.024 ( -4.079 -4.079 -0.872) 5.834 13.180 ( -19.472 -19.472 40.956) 49.353 13.822 ( -7.857 -7.857 -0.114) 11.112 13.909 ( -7.168 -7.168 0.502) 10.150 14.238 ( 11.063 11.063 5.081) 16.449 15.880 ( 3.191 3.191 -23.929) 24.351 16.203 ( 2.660 2.660 -11.221) 11.835 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 15.464 6.935 3.509) 17.307 1.043 ( 24.264 -5.453 4.527) 25.277 1.943 ( 23.644 17.900 -0.306) 29.657 1.975 ( 6.503 10.099 -5.081) 13.042 2.187 ( 12.987 3.178 2.241) 13.557 2.328 ( 2.981 5.214 2.060) 6.350 2.502 ( 6.651 1.567 -3.752) 7.795 2.776 ( 3.207 2.571 0.513) 4.142 3.120 ( -2.198 -0.688 -0.147) 2.307 3.481 ( 6.356 11.238 0.429) 12.918 3.938 ( 11.912 0.030 -1.614) 12.021 5.276 ( -13.410 -4.621 2.540) 14.409 8.626 ( 18.367 -18.958 1.023) 26.417 8.849 ( 5.381 -20.602 1.438) 21.342 9.302 ( -5.735 -3.996 0.806) 7.036 10.018 ( 24.653 22.025 1.827) 33.109 11.716 ( 24.528 21.658 -24.847) 41.086 12.769 ( -17.487 -2.225 23.109) 29.064 12.960 ( -4.273 -9.239 2.092) 10.392 13.646 ( -10.079 -13.412 0.402) 16.782 13.776 ( -6.675 -13.312 0.390) 14.897 14.483 ( 13.121 15.234 6.224) 21.047 15.796 ( -8.808 -1.011 -6.737) 11.135 16.253 ( 0.195 13.443 -18.429) 22.812 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 19.161 5.473 0.386) 19.931 1.503 ( 20.938 -5.629 2.155) 21.788 2.091 ( 5.733 9.934 -4.084) 12.175 2.264 ( 7.138 5.015 -0.495) 8.737 2.347 ( 2.114 3.532 2.780) 4.967 2.482 ( 13.842 8.197 0.338) 16.091 2.686 ( 8.173 2.166 -4.482) 9.569 2.855 ( 5.984 -0.121 4.036) 7.219 3.095 ( -0.479 1.874 -0.942) 2.151 3.622 ( 9.439 12.737 -1.079) 15.890 4.237 ( 16.744 -0.689 -1.873) 16.862 5.019 ( -11.262 -2.337 2.430) 11.756 8.833 ( -10.868 -7.456 3.969) 13.764 9.086 ( 26.365 -27.222 0.701) 37.903 9.345 ( 13.226 -30.396 -0.526) 33.153 10.474 ( 20.843 14.248 1.314) 25.281 12.071 ( 10.956 15.012 -6.910) 19.827 12.480 ( -10.859 5.423 9.253) 15.263 12.909 ( -0.386 -11.207 -2.776) 11.553 13.413 ( -13.370 -16.793 0.789) 21.480 13.634 ( -7.477 -15.585 0.257) 17.288 14.746 ( 12.913 18.066 6.429) 23.118 15.585 ( -11.824 -1.421 -1.319) 11.982 16.196 ( -5.357 19.697 -13.276) 24.350 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 20.017 4.616 -0.050) 20.543 1.861 ( 14.869 -2.312 0.892) 15.074 2.196 ( 4.652 10.188 -2.819) 11.549 2.343 ( 2.066 2.614 0.519) 3.373 2.368 ( 0.640 4.119 1.702) 4.502 2.708 ( 7.109 7.635 -4.250) 11.265 2.738 ( 0.002 1.968 -1.029) 2.221 3.001 ( 4.062 -2.666 1.428) 5.064 3.099 ( 1.860 3.135 3.263) 4.892 3.878 ( 15.296 10.789 -3.166) 18.984 4.564 ( 15.207 -0.332 -1.467) 15.281 4.863 ( -3.810 -2.177 1.910) 4.786 8.511 ( -18.759 0.065 1.674) 18.834 9.634 ( 27.500 -29.940 0.494) 40.656 9.711 ( 20.653 -44.527 0.258) 49.084 10.850 ( 16.914 1.849 -0.026) 17.014 12.141 ( -2.411 13.844 3.124) 14.395 12.360 ( -1.741 5.735 -0.609) 6.025 12.933 ( 0.991 -16.019 -4.088) 16.562 13.114 ( -16.338 -18.027 1.034) 24.351 13.501 ( -4.636 -12.716 -0.084) 13.535 14.983 ( 10.490 19.897 6.463) 23.403 15.339 ( -12.463 -0.055 0.098) 12.464 16.063 ( -7.377 23.657 -7.923) 26.016 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 18.110 4.198 0.962) 18.615 2.098 ( 8.904 -0.136 -0.015) 8.905 2.275 ( 3.309 10.920 -1.650) 11.529 2.363 ( 0.500 1.083 -0.078) 1.195 2.380 ( 0.277 5.803 1.123) 5.918 2.703 ( -1.795 7.030 -1.203) 7.354 2.808 ( 1.913 4.098 -5.622) 7.215 3.001 ( -1.594 -0.214 -0.719) 1.762 3.135 ( -0.027 -0.060 7.100) 7.101 4.174 ( 13.081 7.919 -4.982) 16.082 4.821 ( 10.105 0.002 -0.936) 10.148 4.862 ( 2.888 -2.803 1.798) 4.409 8.152 ( -15.966 1.734 -2.350) 16.231 10.098 ( 16.975 -44.894 0.419) 47.998 10.143 ( 22.201 -28.835 0.513) 36.395 11.150 ( 12.994 -16.079 -0.959) 20.695 12.090 ( -0.913 19.037 1.224) 19.098 12.350 ( 0.343 0.813 0.433) 0.983 12.758 ( -17.923 -16.140 0.766) 24.131 12.882 ( -7.438 -30.109 -1.588) 31.055 13.492 ( 3.308 -4.125 -0.826) 5.351 15.101 ( -8.885 4.133 0.029) 9.799 15.161 ( 5.319 19.809 6.422) 21.493 15.925 ( -6.026 26.200 -4.384) 27.239 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 3.035 0.138 -0.903) 3.170 2.230 ( 8.852 4.178 3.027) 10.246 2.326 ( 1.462 12.655 -0.116) 12.740 2.372 ( -0.683 4.893 0.198) 4.945 2.381 ( 1.489 1.400 -0.081) 2.045 2.665 ( -1.845 7.657 -2.086) 8.148 2.804 ( -1.332 5.646 -7.240) 9.277 2.975 ( -0.751 -0.466 -0.469) 1.001 3.115 ( -0.946 -0.830 7.530) 7.635 4.360 ( 4.947 6.345 -6.215) 10.166 4.920 ( 2.156 -3.109 2.123) 4.338 4.963 ( 3.556 0.179 -0.567) 3.606 7.921 ( -6.281 2.333 -5.365) 8.583 10.340 ( 6.512 -39.518 0.191) 40.051 10.470 ( 9.112 -25.737 0.497) 27.307 11.345 ( 5.589 -33.607 -1.232) 34.091 12.147 ( 7.175 18.845 0.268) 20.167 12.373 ( 1.222 2.967 1.552) 3.565 12.412 ( -15.170 -8.010 0.813) 17.174 12.722 ( -6.199 -44.805 -0.776) 45.238 13.566 ( 2.620 -2.059 -0.626) 3.391 14.957 ( -4.046 5.746 -0.794) 7.073 15.245 ( 2.166 21.753 6.740) 22.876 15.839 ( -2.292 27.532 -2.669) 27.756 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 13.467 13.467 1.362) 19.094 1.118 ( 12.939 12.939 4.210) 18.776 2.186 ( 9.056 9.056 -8.010) 15.106 2.248 ( 9.142 9.142 0.863) 12.957 2.313 ( 11.417 11.417 2.715) 16.373 2.438 ( 5.952 5.952 3.339) 9.055 2.550 ( 4.362 4.362 -1.197) 6.284 2.835 ( 1.869 1.869 0.281) 2.658 3.150 ( 4.124 4.124 -3.864) 6.996 3.738 ( 12.238 12.238 0.426) 17.312 3.982 ( 6.542 6.542 -1.251) 9.336 5.139 ( -8.804 -8.804 2.650) 12.729 8.402 ( -1.440 -1.440 1.559) 2.565 8.531 ( -9.745 -9.745 1.028) 13.820 9.189 ( -8.206 -8.206 1.094) 11.656 10.379 ( 13.711 13.711 3.182) 19.649 12.131 ( 18.007 18.007 -11.172) 27.809 12.716 ( -12.368 -12.368 -2.169) 17.625 12.741 ( -1.741 -1.741 14.213) 14.424 13.350 ( -15.881 -15.881 0.404) 22.462 13.535 ( -10.542 -10.542 0.877) 14.935 14.813 ( 17.128 17.128 6.201) 25.004 15.695 ( -7.774 -7.774 -1.505) 11.096 16.498 ( 8.673 8.673 -17.384) 21.276 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 17.498 11.336 0.095) 20.849 1.473 ( 20.217 3.895 2.613) 20.754 2.317 ( 4.884 11.043 -6.518) 13.722 2.354 ( 2.791 3.210 1.095) 4.392 2.492 ( 4.214 10.946 3.148) 12.144 2.585 ( 9.670 3.416 1.249) 10.331 2.731 ( 11.580 1.912 -0.476) 11.746 2.845 ( 0.568 -1.033 1.245) 1.715 3.234 ( 2.509 10.458 -4.937) 11.834 3.930 ( 9.283 17.154 -0.474) 19.510 4.239 ( 16.740 1.599 -0.885) 16.839 4.948 ( -9.473 -4.800 2.426) 10.893 8.471 ( 2.986 -25.131 1.794) 25.371 8.554 ( 15.132 -21.923 1.120) 26.662 8.966 ( -13.407 -10.371 0.731) 16.965 10.578 ( 6.829 -2.262 2.412) 7.587 12.371 ( 0.751 7.282 -1.932) 7.571 12.451 ( -7.653 -8.852 1.015) 11.746 12.777 ( 3.177 5.084 -0.570) 6.022 13.021 ( -16.479 -21.595 0.958) 27.181 13.352 ( -7.393 -12.154 0.870) 14.252 15.145 ( 15.663 20.520 5.879) 26.476 15.518 ( -9.418 -4.563 -0.091) 10.466 16.582 ( 0.341 16.305 -11.648) 20.041 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 19.046 9.646 0.015) 21.349 1.857 ( 17.227 2.780 1.022) 17.480 2.375 ( 1.061 3.311 -0.858) 3.581 2.407 ( 2.866 7.505 -3.006) 8.577 2.567 ( 3.804 14.281 3.182) 15.118 2.742 ( 5.117 1.044 0.236) 5.228 2.835 ( 2.309 1.863 -1.507) 3.328 2.971 ( 7.619 0.124 0.924) 7.676 3.234 ( -1.897 10.144 -2.349) 10.584 4.151 ( 12.327 15.654 -2.003) 20.026 4.571 ( 15.557 1.551 -0.624) 15.647 4.800 ( -4.449 -3.973 1.919) 6.266 8.478 ( -10.629 -5.679 1.974) 12.212 8.811 ( 7.598 -41.847 -0.775) 42.538 8.961 ( 23.160 -34.172 0.925) 41.291 10.665 ( 1.788 -16.730 0.314) 16.829 12.142 ( -13.338 -27.494 -1.571) 30.599 12.418 ( -7.543 4.271 2.269) 8.960 12.718 ( -7.557 -10.153 -0.083) 12.657 12.805 ( -5.861 0.957 -0.253) 5.944 13.285 ( 1.477 -9.629 -0.321) 9.747 15.333 ( -7.988 0.867 0.033) 8.035 15.428 ( 11.692 21.985 5.662) 25.536 16.540 ( -3.803 21.502 -7.013) 22.934 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 17.614 8.540 0.588) 19.584 2.135 ( 10.332 4.362 -0.312) 11.220 2.388 ( 0.557 1.771 -0.180) 1.865 2.454 ( 1.788 7.233 -1.803) 7.666 2.637 ( 2.945 16.628 0.928) 16.912 2.802 ( 1.800 4.116 -0.287) 4.501 2.896 ( 2.853 1.987 -1.796) 3.913 3.036 ( -0.842 3.140 0.055) 3.251 3.182 ( -3.041 6.869 0.606) 7.536 4.387 ( 10.401 12.723 -3.165) 16.735 4.780 ( 1.830 -5.156 1.748) 5.743 4.835 ( 10.515 1.601 -0.400) 10.644 8.174 ( -15.190 -0.746 -1.773) 15.311 9.127 ( 19.701 -49.827 0.439) 53.582 9.450 ( 24.074 -37.965 0.576) 44.958 10.635 ( -5.196 -31.626 -0.935) 32.063 11.882 ( -12.665 -40.829 -0.854) 42.757 12.165 ( -13.611 -19.236 0.883) 23.582 12.618 ( -8.504 0.376 -0.138) 8.514 12.679 ( -1.268 12.625 1.867) 12.825 13.361 ( 4.372 -9.171 -0.871) 10.197 15.194 ( -5.409 6.309 -0.474) 8.324 15.623 ( 7.422 23.422 5.742) 25.232 16.457 ( -3.978 24.573 -4.242) 25.252 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 3.212 5.010 -1.456) 6.126 2.346 ( 6.166 6.685 1.228) 9.177 2.416 ( 3.887 3.211 0.115) 5.043 2.479 ( 0.796 6.663 -0.117) 6.711 2.677 ( 0.978 17.546 -1.218) 17.616 2.811 ( -1.157 8.841 -1.767) 9.090 2.939 ( 1.880 2.917 -1.374) 3.732 2.985 ( -2.919 3.043 0.535) 4.250 3.127 ( -1.783 4.577 1.678) 5.191 4.536 ( 3.998 10.752 -3.912) 12.120 4.829 ( 1.912 -5.842 1.989) 6.461 4.978 ( 3.691 1.634 -0.239) 4.044 7.951 ( -6.119 -1.092 -4.028) 7.407 9.487 ( 12.903 -42.960 0.176) 44.857 9.837 ( 11.995 -35.545 0.481) 37.518 10.483 ( -7.421 -49.192 -0.794) 49.755 11.666 ( -7.241 -52.322 -0.219) 52.821 11.969 ( -5.159 -22.673 0.595) 23.260 12.473 ( -4.241 -0.214 0.864) 4.334 12.679 ( 0.209 19.989 0.932) 20.011 13.424 ( 1.666 -11.426 -0.715) 11.569 15.123 ( -1.758 10.610 -0.798) 10.785 15.721 ( 2.460 23.768 5.776) 24.583 16.399 ( -1.610 25.998 -3.007) 26.221 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 15.425 15.425 0.085) 21.814 1.662 ( 14.218 14.218 2.372) 20.247 2.399 ( 1.472 1.472 0.337) 2.109 2.495 ( 6.029 6.029 -6.676) 10.829 2.624 ( 4.589 4.589 0.395) 6.502 2.778 ( 5.763 5.763 2.762) 8.605 2.783 ( 11.100 11.100 2.800) 15.945 2.828 ( 0.087 0.087 0.380) 0.400 3.403 ( 4.852 4.852 -6.476) 9.436 4.257 ( 13.205 13.205 0.350) 18.679 4.349 ( 11.509 11.509 -0.895) 16.301 4.831 ( -6.580 -6.580 2.280) 9.580 8.063 ( -13.310 -13.310 0.600) 18.832 8.288 ( -4.265 -4.265 1.153) 6.141 8.738 ( -14.171 -14.171 1.026) 20.067 10.467 ( -7.284 -7.284 1.958) 10.485 11.991 ( -23.681 -23.681 -1.817) 33.540 12.549 ( -24.236 -24.236 0.382) 34.277 12.668 ( 10.878 10.878 2.009) 15.515 12.927 ( 5.418 5.418 -1.546) 7.816 13.135 ( -9.414 -9.414 0.971) 13.349 15.425 ( -3.948 -3.948 0.052) 5.584 15.534 ( 17.563 17.563 5.254) 25.387 16.811 ( 6.808 6.808 -8.325) 12.729 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 17.377 13.476 0.205) 21.992 1.986 ( 16.662 9.938 1.433) 19.453 2.417 ( 0.540 1.775 0.052) 1.856 2.567 ( 2.147 7.601 -3.836) 8.781 2.735 ( 5.466 1.272 -0.816) 5.671 2.834 ( 2.257 1.727 -1.123) 3.055 2.876 ( 4.811 8.510 3.690) 10.449 3.034 ( 10.420 7.895 1.523) 13.161 3.425 ( -1.767 7.384 -4.977) 9.079 4.471 ( 10.079 15.732 -0.834) 18.703 4.643 ( 14.487 5.668 -0.267) 15.559 4.710 ( -4.475 -4.684 1.957) 6.768 7.968 ( 3.174 -32.825 0.106) 32.979 8.366 ( 6.272 -19.212 0.235) 20.211 8.413 ( -11.829 -14.076 1.062) 18.417 10.305 ( -9.668 -17.220 0.603) 19.757 11.519 ( -23.341 -32.067 -0.984) 39.674 12.048 ( -24.677 -28.770 0.343) 37.905 12.808 ( -5.091 4.018 -1.139) 6.584 12.884 ( 0.382 7.105 3.017) 7.728 13.085 ( 2.286 -10.798 -0.747) 11.062 15.365 ( -1.754 2.840 -0.352) 3.357 15.842 ( 12.964 18.582 4.808) 23.162 16.877 ( 0.509 12.117 -5.443) 13.293 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 12.942 10.152 -0.266) 16.451 2.288 ( 14.978 11.147 0.764) 18.686 2.427 ( 0.521 2.107 -0.062) 2.171 2.599 ( 1.201 7.140 -1.479) 7.390 2.824 ( 3.514 2.544 -1.757) 4.681 2.894 ( 3.333 1.021 -1.528) 3.807 2.964 ( 3.188 6.312 3.196) 7.760 3.172 ( 3.182 13.770 0.996) 14.167 3.366 ( -3.482 9.163 -3.324) 10.350 4.634 ( 3.343 2.655 -0.511) 4.299 4.684 ( 4.941 4.591 0.617) 6.773 4.899 ( 10.110 4.890 -0.026) 11.231 7.950 ( -12.484 -31.276 -1.108) 33.694 8.305 ( 16.081 -22.558 0.342) 27.705 8.726 ( 21.284 -32.502 0.463) 38.853 10.025 ( -19.731 -26.538 -0.500) 33.073 11.062 ( -22.253 -39.226 -0.070) 45.098 11.623 ( -16.425 -32.384 0.575) 36.316 12.578 ( -11.996 -4.587 -0.158) 12.844 12.970 ( 3.724 12.810 1.874) 13.471 13.117 ( 0.766 -15.264 -0.819) 15.305 15.352 ( 0.197 9.138 -0.789) 9.174 16.047 ( 7.616 18.607 4.556) 20.615 16.860 ( -1.617 15.540 -3.616) 16.036 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 3.574 9.670 -1.228) 10.382 2.432 ( 0.252 2.856 -0.266) 2.879 2.563 ( 9.527 10.591 0.769) 14.267 2.616 ( 0.516 6.787 -0.120) 6.808 2.867 ( 0.519 4.693 -2.756) 5.467 2.950 ( 1.920 0.704 -1.289) 2.417 2.983 ( -0.940 1.164 2.886) 3.251 3.190 ( -0.129 21.040 0.952) 21.062 3.308 ( -1.811 10.378 -2.343) 10.792 4.672 ( 1.380 -6.571 0.826) 6.765 4.790 ( 3.181 11.003 -1.016) 11.499 5.037 ( 3.556 4.302 0.028) 5.581 7.734 ( -6.341 -24.766 -1.685) 25.620 8.773 ( 25.620 -25.963 -0.219) 36.477 9.120 ( 14.087 -34.861 0.196) 37.600 9.534 ( -26.154 -41.315 -1.018) 48.908 10.680 ( -13.133 -44.675 0.736) 46.571 11.416 ( -4.732 -32.594 0.817) 32.945 12.397 ( -5.113 -7.189 0.119) 8.822 13.018 ( 1.196 13.750 1.388) 13.871 13.123 ( 0.046 -18.540 -0.874) 18.561 15.360 ( 0.361 12.571 -1.006) 12.616 16.147 ( 2.475 18.455 4.457) 19.146 16.832 ( -0.869 17.151 -2.781) 17.397 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 15.534 15.534 0.543) 21.975 2.232 ( 13.921 13.921 1.322) 19.731 2.447 ( 1.350 1.350 0.116) 1.913 2.691 ( 3.980 3.980 -4.365) 7.123 2.765 ( 2.856 2.856 -0.147) 4.041 2.861 ( 2.150 2.150 -1.704) 3.485 3.003 ( 4.852 4.852 3.048) 7.508 3.267 ( 12.668 12.668 1.785) 18.004 3.510 ( 1.484 1.484 -4.510) 4.974 4.598 ( -5.081 -5.081 1.560) 7.352 4.750 ( 11.125 11.125 0.126) 15.734 4.816 ( 10.599 10.599 -0.545) 14.999 7.464 ( -17.469 -17.469 -0.431) 24.709 8.116 ( -3.421 -3.421 0.506) 4.865 8.137 ( -13.887 -13.887 0.200) 19.640 10.003 ( -14.169 -14.169 1.043) 20.065 10.904 ( -29.342 -29.342 -0.145) 41.497 11.436 ( -30.898 -30.898 -0.052) 43.696 12.753 ( -10.207 -10.207 0.331) 14.439 12.837 ( -8.519 -8.519 -2.131) 12.235 13.070 ( 7.248 7.248 2.795) 10.625 15.444 ( 4.819 4.819 -0.812) 6.864 16.157 ( 12.877 12.877 4.002) 18.645 17.038 ( 4.591 4.591 -3.927) 7.588 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 2.048 2.834 0.320) 3.511 2.493 ( 10.463 11.693 0.532) 15.700 2.542 ( 14.658 13.547 0.590) 19.968 2.730 ( 0.913 5.773 -1.729) 6.095 2.843 ( 3.923 0.155 -1.456) 4.188 2.917 ( 3.165 1.948 -1.554) 4.029 3.075 ( 1.810 5.706 2.293) 6.410 3.487 ( 8.149 14.914 0.848) 17.016 3.510 ( -0.340 5.658 -3.014) 6.419 4.517 ( -2.418 -6.740 1.271) 7.272 4.927 ( 7.070 11.955 -0.336) 13.893 5.023 ( 8.820 7.183 -0.135) 11.376 7.210 ( -10.362 -34.860 -0.190) 36.368 7.990 ( 3.009 -14.604 -0.788) 14.932 8.219 ( 12.251 -17.264 0.210) 21.170 9.643 ( -24.381 -12.104 0.879) 27.234 10.355 ( -25.388 -31.195 0.644) 40.226 10.908 ( -19.512 -38.360 0.313) 43.039 12.451 ( -15.803 -7.446 -0.400) 17.473 12.741 ( -3.336 -21.143 -1.021) 21.429 13.184 ( 4.047 8.055 2.088) 9.253 15.540 ( 4.297 9.185 -1.199) 10.211 16.357 ( 7.267 12.409 3.444) 14.787 17.085 ( 0.796 7.549 -2.865) 8.114 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 0.388 2.304 0.178) 2.344 2.642 ( 3.719 12.149 -0.434) 12.713 2.741 ( 0.277 5.598 -0.111) 5.606 2.798 ( 9.158 12.442 0.468) 15.457 2.900 ( 1.470 -0.319 -1.832) 2.371 2.972 ( 1.822 1.603 -1.122) 2.673 3.063 ( -2.478 6.662 2.187) 7.436 3.487 ( -0.720 7.381 -2.685) 7.887 3.602 ( 2.527 18.974 0.789) 19.158 4.503 ( 0.299 -9.108 0.981) 9.165 5.028 ( 2.723 11.458 -0.478) 11.787 5.145 ( 3.155 6.189 0.024) 6.947 7.038 ( -5.385 -39.449 0.088) 39.815 8.282 ( 22.724 -26.175 -1.601) 34.699 8.497 ( 11.287 -26.632 -0.244) 28.926 9.047 ( -30.893 -7.314 0.252) 31.748 9.935 ( -13.904 -29.077 1.421) 32.262 10.681 ( -4.640 -40.495 1.200) 40.778 12.209 ( -6.938 -10.850 -0.381) 12.884 12.694 ( -1.254 -23.775 -0.965) 23.828 13.236 ( 1.255 8.172 1.750) 8.451 15.602 ( 1.677 11.169 -1.401) 11.381 16.451 ( 2.311 12.050 3.169) 12.673 17.089 ( -0.088 9.046 -2.348) 9.346 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 1.456 1.456 0.627) 2.153 2.727 ( 10.230 10.230 0.412) 14.474 2.814 ( 12.231 12.231 0.408) 17.303 2.818 ( 2.470 2.470 -1.986) 4.018 2.858 ( 2.731 2.731 0.133) 3.865 2.965 ( 2.570 2.570 -1.308) 3.863 3.180 ( 3.985 3.985 2.206) 6.052 3.577 ( 2.135 2.135 -3.055) 4.296 3.761 ( 11.586 11.586 0.725) 16.401 4.396 ( -5.062 -5.062 0.909) 7.216 5.125 ( 7.523 7.523 -0.075) 10.639 5.167 ( 6.722 6.722 -0.189) 9.508 6.631 ( -22.963 -22.963 0.362) 32.477 7.787 ( -3.001 -3.001 -1.954) 4.672 8.040 ( -1.635 -1.635 -0.194) 2.320 9.438 ( -13.067 -13.067 2.393) 18.634 9.831 ( -21.104 -21.104 1.201) 29.869 10.178 ( -30.517 -30.517 0.254) 43.158 12.299 ( -12.334 -12.334 -0.378) 17.446 12.318 ( -14.675 -14.675 -1.125) 20.784 13.303 ( 4.120 4.120 2.005) 6.162 15.700 ( 6.547 6.547 -1.582) 9.393 16.546 ( 6.791 6.791 2.607) 9.951 17.182 ( 2.706 2.706 -2.266) 4.447 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.522 ( 0.533 1.652 0.726) 1.882 2.834 ( 0.286 3.724 -0.132) 3.737 2.870 ( 3.415 9.558 -0.062) 10.150 2.891 ( 1.356 0.113 -1.118) 1.762 3.009 ( 1.463 1.882 -0.716) 2.489 3.047 ( 8.230 11.816 0.849) 14.425 3.208 ( -1.208 6.949 2.545) 7.499 3.603 ( 0.588 4.361 -2.830) 5.232 3.928 ( 4.446 13.455 0.183) 14.172 4.329 ( -1.500 -7.797 0.382) 7.949 5.226 ( 2.641 8.079 -0.103) 8.500 5.266 ( 2.686 5.455 -0.051) 6.081 6.309 ( -8.652 -31.402 0.799) 32.582 7.882 ( 8.943 -10.848 -3.004) 14.376 8.077 ( 2.773 -15.421 -0.782) 15.688 9.033 ( -20.305 2.229 2.156) 20.541 9.532 ( -8.139 -11.806 1.752) 14.446 9.845 ( -5.208 -41.412 1.659) 41.771 11.996 ( -9.006 -9.644 -0.628) 13.211 12.213 ( -2.583 -22.997 -0.850) 23.157 13.355 ( 1.240 4.068 1.935) 4.672 15.791 ( 2.346 7.483 -1.807) 8.047 16.634 ( 2.122 6.486 2.165) 7.159 17.212 ( 0.560 3.732 -1.952) 4.248 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 0.598 0.598 1.049) 1.347 2.883 ( 0.881 0.881 -0.089) 1.250 2.888 ( 0.365 0.365 0.140) 0.535 3.012 ( 3.629 3.629 -0.071) 5.133 3.038 ( 0.960 0.960 -0.340) 1.400 3.240 ( 6.412 6.412 1.325) 9.164 3.303 ( 1.898 1.898 2.573) 3.718 3.662 ( 1.519 1.519 -2.786) 3.517 4.122 ( 5.385 5.385 -0.453) 7.629 4.213 ( -3.316 -3.316 -0.320) 4.701 5.339 ( 2.920 2.920 -0.031) 4.130 5.346 ( 2.240 2.240 -0.010) 3.168 5.857 ( -12.286 -12.286 1.075) 17.408 7.849 ( 4.098 4.098 -4.349) 7.245 7.876 ( -4.873 -4.873 -1.254) 7.004 9.048 ( -5.471 -5.471 3.322) 8.420 9.170 ( -16.606 -16.606 2.378) 23.604 9.421 ( -1.549 -1.549 1.970) 2.946 11.852 ( -6.868 -6.868 -0.722) 9.740 11.860 ( -7.482 -7.482 -0.646) 10.601 13.406 ( 1.202 1.202 2.005) 2.629 15.892 ( 2.614 2.614 -2.056) 4.230 16.717 ( 2.007 2.007 1.621) 3.269 17.255 ( 0.920 0.920 -1.729) 2.163 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 0.000 0.000 12.146) 12.146 0.596 ( 0.000 0.000 12.146) 12.146 1.005 ( 0.000 0.000 19.889) 19.889 1.586 ( -0.000 -0.000 -7.262) 7.262 1.586 ( 0.000 -0.000 -7.262) 7.262 2.262 ( 0.000 0.000 1.357) 1.357 2.262 ( 0.000 0.000 1.357) 1.357 2.893 ( -0.000 -0.000 -13.760) 13.760 3.175 ( -0.000 0.000 0.181) 0.181 3.175 ( 0.000 -0.000 0.181) 0.181 3.970 ( -0.000 0.000 5.353) 5.353 5.777 ( 0.000 0.000 -0.079) 0.079 8.435 ( 0.000 0.000 0.877) 0.877 8.435 ( 0.000 0.000 0.877) 0.877 8.896 ( -0.000 -0.000 -1.030) 1.030 8.896 ( -0.000 0.000 -1.030) 1.030 9.474 ( 0.000 0.000 0.369) 0.369 13.095 ( 0.000 0.000 -0.185) 0.185 13.971 ( -0.000 0.000 -0.355) 0.355 13.971 ( 0.000 0.000 -0.355) 0.355 14.067 ( -0.000 -0.000 0.476) 0.476 14.067 ( 0.000 0.000 0.476) 0.476 15.502 ( 0.000 0.000 3.709) 3.709 16.232 ( -0.000 0.000 -0.567) 0.567 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 2.605 0.000 14.942) 15.168 0.842 ( 20.179 0.000 8.323) 21.828 1.100 ( 21.727 0.000 2.559) 21.877 1.638 ( 4.917 0.000 -6.762) 8.361 1.802 ( 18.167 0.000 -1.890) 18.265 2.269 ( 0.711 0.000 1.280) 1.464 2.360 ( 7.064 0.000 3.506) 7.886 2.742 ( -7.423 0.000 -8.314) 11.145 3.166 ( -0.904 0.000 0.159) 0.918 3.273 ( 6.673 0.000 -0.732) 6.713 3.845 ( -4.584 0.000 3.938) 6.043 5.643 ( -11.735 0.000 1.241) 11.800 8.562 ( 12.513 0.000 0.842) 12.541 9.025 ( 12.723 0.000 -0.972) 12.760 9.090 ( 16.344 0.000 0.676) 16.358 9.457 ( -0.737 0.000 0.450) 0.863 9.615 ( 82.826 0.000 -22.153) 85.737 13.057 ( -3.378 0.000 -0.477) 3.411 13.815 ( -17.790 0.000 7.985) 19.500 13.932 ( -3.911 0.000 -0.298) 3.922 14.041 ( -2.661 0.000 0.417) 2.693 14.213 ( 13.059 0.000 8.278) 15.462 15.341 ( -9.447 0.000 -12.737) 15.858 16.174 ( -5.596 0.000 -0.558) 5.624 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 8.938 0.000 5.581) 10.537 1.268 ( 20.882 0.000 5.007) 21.473 1.661 ( 28.487 0.000 -2.798) 28.624 1.765 ( 7.280 0.000 -5.538) 9.147 2.207 ( 20.039 0.000 2.780) 20.231 2.288 ( 1.110 0.000 1.052) 1.530 2.450 ( 2.887 0.000 1.335) 3.181 2.744 ( 6.382 0.000 -3.070) 7.082 3.140 ( -1.693 0.000 0.103) 1.696 3.370 ( 2.800 0.000 0.497) 2.843 3.908 ( 10.605 0.000 -1.294) 10.683 5.366 ( -14.897 0.000 2.009) 15.031 8.916 ( 22.396 0.000 0.742) 22.408 9.227 ( -6.634 0.000 3.827) 7.659 9.389 ( 23.188 0.000 -0.807) 23.202 9.650 ( 21.416 0.000 0.429) 21.420 10.970 ( 50.900 0.000 -17.218) 53.734 12.974 ( -5.113 0.000 0.129) 5.115 13.290 ( -30.768 0.000 14.171) 33.875 13.814 ( -7.927 0.000 -0.113) 7.928 13.963 ( -5.137 0.000 0.220) 5.142 14.479 ( 12.303 0.000 14.901) 19.324 15.310 ( 5.037 0.000 -27.299) 27.760 16.016 ( -10.025 0.000 -1.936) 10.211 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 17.553 0.000 0.840) 17.573 1.644 ( 16.577 0.000 3.211) 16.885 1.912 ( 7.161 0.000 -4.018) 8.211 2.132 ( 17.115 0.000 -3.832) 17.539 2.310 ( 1.053 0.000 0.692) 1.260 2.439 ( 4.054 0.000 3.251) 5.197 2.607 ( 10.192 0.000 -2.232) 10.433 2.933 ( 12.470 0.000 2.822) 12.786 3.100 ( -2.243 0.000 0.034) 2.243 3.451 ( 7.308 0.000 -1.299) 7.423 4.200 ( 16.855 0.000 -2.273) 17.008 5.088 ( -12.040 0.000 2.140) 12.229 8.970 ( -17.987 0.000 4.051) 18.437 9.424 ( 27.601 0.000 0.600) 27.608 9.925 ( 29.913 0.000 -0.565) 29.919 10.091 ( 20.776 0.000 1.069) 20.803 11.729 ( 27.377 0.000 -5.829) 27.991 12.637 ( -26.276 0.000 9.460) 27.927 12.966 ( -1.230 0.000 -3.735) 3.932 13.615 ( -12.063 0.000 0.171) 12.064 13.838 ( -7.229 0.000 -0.092) 7.229 14.708 ( 11.064 0.000 12.304) 16.547 15.407 ( 2.006 0.000 -14.707) 14.843 15.790 ( -11.860 0.000 -5.738) 13.175 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 20.510 0.000 -0.091) 20.510 1.926 ( 11.725 0.000 1.948) 11.886 2.042 ( 5.762 0.000 -2.398) 6.241 2.325 ( 3.599 0.000 -0.628) 3.654 2.327 ( 0.591 0.000 0.243) 0.639 2.511 ( 3.230 0.000 -2.812) 4.282 2.717 ( 1.806 0.000 -0.622) 1.910 3.053 ( -2.403 0.000 -0.024) 2.403 3.177 ( 9.435 0.000 5.377) 10.860 3.683 ( 14.819 0.000 -4.031) 15.357 4.532 ( 15.630 0.000 -1.793) 15.732 4.921 ( -4.023 0.000 1.713) 4.372 8.541 ( -23.893 0.000 1.597) 23.946 9.980 ( 27.112 0.000 0.453) 27.116 10.455 ( 15.597 0.000 0.553) 15.607 10.555 ( 32.506 0.000 -0.298) 32.507 12.067 ( 0.657 0.000 4.752) 4.797 12.238 ( -6.593 0.000 -1.851) 6.848 13.033 ( 7.612 0.000 -3.974) 8.587 13.332 ( -16.220 0.000 0.469) 16.226 13.680 ( -8.444 0.000 -0.439) 8.455 14.918 ( 9.630 0.000 10.547) 14.282 15.323 ( -10.434 0.000 -1.178) 10.501 15.599 ( -6.528 0.000 -10.577) 12.429 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 19.928 0.000 0.538) 19.935 2.113 ( 6.827 0.000 0.557) 6.850 2.140 ( 4.275 0.000 -0.560) 4.311 2.332 ( -0.119 0.000 -0.167) 0.205 2.351 ( 0.230 0.000 -0.128) 0.263 2.550 ( 0.735 0.000 -2.839) 2.932 2.707 ( -2.689 0.000 -1.560) 3.108 3.008 ( -1.969 0.000 -0.057) 1.970 3.271 ( 0.626 0.000 5.656) 5.690 3.973 ( 12.746 0.000 -6.025) 14.098 4.799 ( 10.694 0.000 -1.121) 10.753 4.922 ( 2.986 0.000 1.315) 3.262 8.079 ( -20.701 0.000 -2.625) 20.866 10.465 ( 20.552 0.000 0.350) 20.555 10.712 ( 10.116 0.000 0.225) 10.118 11.196 ( 31.037 0.000 -0.089) 31.037 11.866 ( -10.201 0.000 0.590) 10.218 12.303 ( 3.605 0.000 0.802) 3.693 12.971 ( -19.781 0.000 0.724) 19.794 13.232 ( 10.887 0.000 -2.404) 11.150 13.515 ( -7.634 0.000 -0.741) 7.670 15.066 ( -4.808 0.000 4.872) 6.845 15.085 ( -1.718 0.000 5.285) 5.557 15.497 ( -4.111 0.000 -7.516) 8.567 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 1.428 0.000 0.269) 1.453 2.224 ( 2.850 0.000 -0.230) 2.859 2.265 ( 12.491 0.000 3.305) 12.920 2.324 ( -0.564 0.000 -0.175) 0.591 2.361 ( 1.911 0.000 -0.871) 2.100 2.541 ( -2.417 0.000 -0.666) 2.507 2.614 ( -5.186 0.000 -5.076) 7.256 2.979 ( -0.791 0.000 -0.068) 0.794 3.253 ( -1.135 0.000 4.959) 5.087 4.153 ( 4.782 0.000 -6.886) 8.384 4.946 ( 3.837 0.000 -0.700) 3.900 4.984 ( 2.085 0.000 0.995) 2.310 7.778 ( -8.181 0.000 -5.606) 9.918 10.758 ( 7.900 0.000 0.310) 7.906 10.852 ( 3.690 0.000 0.437) 3.716 11.726 ( -3.628 0.000 -1.916) 4.103 11.743 ( 20.835 0.000 -0.133) 20.836 12.346 ( 0.951 0.000 2.179) 2.377 12.578 ( -16.831 0.000 1.026) 16.862 13.399 ( -3.304 0.000 -0.927) 3.431 13.406 ( 5.200 0.000 -0.843) 5.268 14.882 ( -5.536 0.000 -0.820) 5.596 15.149 ( 1.480 0.000 9.654) 9.767 15.441 ( -1.327 0.000 -4.898) 5.075 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -0.019 -0.019 10.258) 10.258 0.800 ( 8.765 8.765 8.812) 15.209 1.445 ( 24.816 24.816 0.315) 35.097 1.717 ( 6.215 6.215 -7.441) 11.516 1.930 ( 12.563 12.563 0.460) 17.773 2.311 ( 2.609 2.609 1.431) 3.958 2.402 ( 3.601 3.601 3.933) 6.434 2.698 ( -1.192 -1.192 -6.938) 7.140 3.173 ( -2.091 -2.091 -0.788) 3.060 3.335 ( 7.699 7.699 0.289) 10.892 3.822 ( -0.438 -0.438 1.909) 2.007 5.551 ( -8.789 -8.789 1.626) 12.536 8.448 ( 0.445 0.445 1.406) 1.540 8.816 ( -4.187 -4.187 -0.465) 5.939 9.423 ( -2.840 -2.840 0.813) 4.097 9.534 ( 25.979 25.979 1.018) 36.755 10.400 ( 55.183 55.183 -21.956) 81.070 13.006 ( -4.724 -4.724 -0.895) 6.740 13.679 ( -17.094 -17.094 14.420) 28.148 13.820 ( -7.604 -7.604 -0.118) 10.754 13.919 ( -7.117 -7.117 0.512) 10.078 14.413 ( 13.546 13.546 13.774) 23.595 15.363 ( 4.191 4.191 -25.506) 26.186 16.128 ( -4.373 -4.373 -1.211) 6.302 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 10.174 4.456 3.858) 11.758 1.140 ( 21.052 -4.519 5.227) 22.156 1.854 ( 7.585 8.296 -6.341) 12.906 1.936 ( 22.336 19.188 -0.928) 29.461 2.244 ( 16.580 3.945 2.711) 17.257 2.359 ( 2.451 5.995 1.198) 6.586 2.458 ( 2.971 0.963 -0.145) 3.127 2.765 ( 6.829 2.667 -1.700) 7.526 3.110 ( -3.322 -2.523 -0.782) 4.244 3.489 ( 5.901 10.987 0.402) 12.478 3.909 ( 10.381 0.369 -1.213) 10.458 5.323 ( -13.166 -4.432 2.125) 14.053 8.649 ( 17.934 -17.940 1.258) 25.398 8.872 ( 8.168 -22.015 0.879) 23.498 9.321 ( -6.528 -3.392 1.108) 7.440 10.056 ( 24.870 23.803 1.838) 34.474 11.365 ( 39.246 31.008 -12.917) 51.659 12.889 ( -6.791 -8.175 -0.856) 10.663 13.195 ( -26.940 -9.243 13.629) 31.574 13.655 ( -9.642 -13.381 0.503) 16.501 13.784 ( -6.831 -12.696 0.414) 14.423 14.672 ( 12.321 14.770 14.614) 24.156 15.502 ( 7.050 13.938 -24.052) 28.679 16.016 ( -6.204 1.231 -5.557) 8.420 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 17.603 5.065 0.556) 18.325 1.553 ( 19.184 -5.301 2.808) 20.100 2.004 ( 7.312 8.399 -4.642) 12.065 2.267 ( 9.353 9.091 0.609) 13.058 2.389 ( 1.113 5.753 1.472) 6.042 2.490 ( 8.461 6.664 0.469) 10.780 2.614 ( 9.868 1.073 -2.990) 10.367 2.924 ( 8.631 -1.020 3.459) 9.355 3.067 ( -0.097 -1.132 -2.146) 2.428 3.603 ( 7.406 13.306 -0.784) 15.249 4.200 ( 16.962 0.194 -1.803) 17.058 5.065 ( -11.598 -2.317 2.155) 12.022 8.914 ( -11.177 -7.977 4.060) 14.319 9.101 ( 26.004 -26.691 0.795) 37.272 9.332 ( 13.656 -30.878 -0.757) 33.772 10.501 ( 19.691 15.486 1.330) 25.086 11.972 ( 21.962 19.986 -3.625) 29.915 12.637 ( -19.646 -0.635 7.383) 20.997 12.844 ( -4.542 -10.892 -4.071) 12.484 13.428 ( -13.171 -16.328 0.665) 20.989 13.639 ( -7.620 -14.772 0.286) 16.624 14.913 ( 11.936 17.089 11.067) 23.600 15.532 ( -5.248 4.365 -5.230) 8.599 15.922 ( -2.611 16.198 -13.534) 21.268 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 20.287 4.672 -0.057) 20.818 1.883 ( 13.716 -2.673 1.283) 14.033 2.139 ( 6.075 8.616 -2.932) 10.942 2.355 ( 1.300 2.450 0.689) 2.858 2.400 ( 0.350 7.079 1.649) 7.277 2.629 ( 4.413 10.280 -3.592) 11.750 2.725 ( 2.303 0.843 -0.451) 2.493 3.006 ( -0.135 -3.193 -0.334) 3.214 3.169 ( 7.488 -0.736 3.377) 8.247 3.815 ( 13.188 12.084 -3.006) 18.138 4.535 ( 15.720 0.386 -1.407) 15.788 4.899 ( -4.301 -2.187 1.703) 5.117 8.545 ( -22.452 0.103 1.607) 22.510 9.645 ( 27.374 -29.745 0.563) 40.427 9.715 ( 21.273 -44.907 0.146) 49.691 10.850 ( 15.601 2.126 -0.002) 15.745 12.216 ( -0.278 12.860 4.558) 13.646 12.344 ( -5.043 7.108 -1.164) 8.793 12.847 ( 2.670 -16.399 -4.563) 17.230 13.132 ( -16.342 -17.551 0.732) 23.992 13.499 ( -5.351 -12.429 -0.069) 13.533 15.139 ( 10.311 18.845 9.523) 23.497 15.341 ( -12.049 0.221 0.080) 12.052 15.878 ( -2.664 24.254 -10.961) 26.749 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 19.604 4.114 0.616) 20.041 2.098 ( 7.851 -0.946 0.016) 7.908 2.244 ( 4.525 9.242 -1.466) 10.394 2.361 ( -0.104 0.875 -0.196) 0.903 2.401 ( -0.467 8.034 1.047) 8.115 2.673 ( 0.541 9.641 -1.945) 9.851 2.736 ( -1.234 3.308 -1.840) 3.982 2.986 ( -1.381 -1.388 -0.836) 2.129 3.247 ( 0.329 -2.315 4.637) 5.193 4.076 ( 11.632 9.764 -4.787) 15.924 4.803 ( 10.737 0.490 -0.879) 10.784 4.893 ( 2.696 -2.883 1.299) 4.156 8.104 ( -19.921 2.204 -2.386) 20.184 10.107 ( 16.884 -44.898 0.463) 47.970 10.153 ( 22.185 -28.669 0.424) 36.252 11.131 ( 12.443 -16.423 -0.929) 20.626 12.116 ( -3.144 19.586 1.402) 19.886 12.359 ( 1.891 -0.383 0.422) 1.975 12.775 ( -17.290 -16.354 1.060) 23.823 12.847 ( -5.898 -28.004 -1.962) 28.685 13.475 ( 3.025 -4.185 -0.821) 5.229 15.100 ( -10.793 2.709 -0.083) 11.128 15.314 ( 6.667 20.030 9.232) 23.041 15.814 ( -3.327 26.350 -7.131) 27.500 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 2.417 -0.716 -0.924) 2.685 2.288 ( 9.920 3.646 2.672) 10.901 2.324 ( 3.555 10.332 -0.079) 10.927 2.368 ( 1.000 2.168 -0.780) 2.511 2.384 ( 0.670 5.755 0.385) 5.807 2.624 ( -6.100 5.390 -1.658) 8.308 2.708 ( -0.320 10.304 -3.172) 10.786 2.963 ( -0.718 -1.317 -0.726) 1.667 3.226 ( -1.189 -2.623 4.284) 5.161 4.242 ( 4.438 8.510 -5.574) 11.099 4.949 ( 3.342 -0.902 0.201) 3.467 4.954 ( 2.560 -1.767 0.290) 3.124 7.814 ( -7.918 3.205 -5.195) 9.998 10.345 ( 6.302 -39.674 0.255) 40.172 10.479 ( 9.107 -25.577 0.425) 27.153 11.319 ( 5.389 -32.832 -1.315) 33.297 12.153 ( 7.059 19.713 0.331) 20.941 12.404 ( 1.071 0.413 1.599) 1.968 12.429 ( -14.382 -7.621 0.819) 16.297 12.706 ( -6.104 -43.503 -0.796) 43.936 13.554 ( 2.919 -2.014 -0.653) 3.606 14.941 ( -4.431 5.784 -0.796) 7.329 15.402 ( 2.132 21.003 9.431) 23.122 15.764 ( -1.384 27.006 -5.424) 27.580 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 11.601 11.601 1.299) 16.458 1.214 ( 11.633 11.633 5.357) 17.302 2.036 ( 9.016 9.016 -7.389) 14.737 2.276 ( 11.638 11.638 1.938) 16.573 2.367 ( 8.467 8.467 2.587) 12.251 2.484 ( 6.228 6.228 1.585) 8.950 2.517 ( 6.538 6.538 -2.071) 9.475 2.846 ( 4.062 4.062 0.970) 5.825 3.068 ( -0.458 -0.458 -4.393) 4.441 3.746 ( 12.258 12.258 0.420) 17.341 3.958 ( 6.625 6.625 -1.175) 9.442 5.189 ( -8.773 -8.773 2.296) 12.618 8.438 ( -1.511 -1.511 1.969) 2.906 8.546 ( -9.383 -9.383 0.472) 13.278 9.213 ( -8.130 -8.130 1.276) 11.569 10.443 ( 14.221 14.221 3.088) 20.347 11.968 ( 26.992 26.992 -6.148) 38.665 12.672 ( -12.777 -12.777 -2.154) 18.197 12.964 ( -12.137 -12.137 9.017) 19.388 13.357 ( -15.721 -15.721 0.312) 22.235 13.553 ( -10.288 -10.288 0.906) 14.578 14.983 ( 15.818 15.818 11.712) 25.250 15.636 ( -1.838 -1.838 -5.761) 6.321 16.143 ( 10.624 10.624 -17.489) 23.057 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 16.920 11.164 0.218) 20.273 1.533 ( 18.276 4.217 3.359) 19.055 2.196 ( 7.066 9.818 -5.852) 13.438 2.376 ( 1.600 2.219 1.099) 2.948 2.546 ( 6.361 8.102 2.622) 10.629 2.609 ( 7.743 5.946 1.112) 9.825 2.714 ( 9.250 7.586 -1.304) 12.034 2.888 ( 2.018 -2.038 3.613) 4.613 3.116 ( 3.910 5.992 -7.292) 10.217 3.923 ( 7.892 17.767 -0.292) 19.443 4.221 ( 17.090 2.430 -0.822) 17.281 4.994 ( -9.870 -4.847 2.159) 11.206 8.502 ( 4.504 -27.318 1.308) 27.718 8.581 ( 14.346 -21.481 1.558) 25.878 8.981 ( -14.803 -9.250 0.789) 17.473 10.627 ( 4.996 -1.765 2.420) 5.826 12.335 ( -1.894 2.168 -1.731) 3.359 12.467 ( 3.196 -3.688 0.657) 4.924 12.768 ( -6.858 3.901 -0.369) 7.899 13.039 ( -15.528 -21.454 0.830) 26.497 13.370 ( -7.805 -11.882 0.873) 14.243 15.290 ( 14.717 19.380 8.980) 25.938 15.516 ( -8.471 -3.788 -0.196) 9.282 16.323 ( 6.055 19.504 -14.443) 25.013 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 19.329 9.820 0.093) 21.680 1.881 ( 15.556 3.211 1.311) 15.938 2.321 ( 5.408 8.676 -3.359) 10.761 2.390 ( 0.113 1.663 -0.024) 1.667 2.626 ( 2.644 13.007 3.051) 13.619 2.749 ( 4.721 2.567 0.491) 5.396 2.802 ( 2.309 4.015 -1.879) 4.998 2.989 ( 5.094 2.426 0.901) 5.714 3.180 ( 2.352 3.325 -3.081) 5.107 4.114 ( 10.987 16.865 -1.642) 20.195 4.558 ( 15.780 2.368 -0.574) 15.967 4.837 ( -4.956 -3.989 1.676) 6.579 8.518 ( -15.046 -4.593 1.932) 15.849 8.799 ( 9.848 -43.563 -0.480) 44.665 8.976 ( 22.874 -33.990 0.628) 40.974 10.672 ( -0.174 -16.454 0.343) 16.458 12.111 ( -12.625 -27.497 -1.508) 30.294 12.470 ( -11.198 -0.603 3.004) 11.609 12.703 ( -1.506 -0.305 -1.557) 2.188 12.805 ( -6.868 -2.973 0.310) 7.491 13.280 ( -0.034 -10.148 -0.223) 10.151 15.336 ( -8.787 0.121 0.210) 8.790 15.559 ( 11.840 21.271 7.635) 25.513 16.380 ( 0.182 23.234 -9.134) 24.965 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 18.251 8.194 0.639) 20.016 2.128 ( 9.203 4.601 -0.398) 10.297 2.383 ( 0.194 1.844 -0.241) 1.870 2.418 ( 3.552 7.639 -1.728) 8.600 2.657 ( 0.476 14.024 1.108) 14.076 2.804 ( 1.789 6.185 0.611) 6.467 2.859 ( 2.447 4.590 -2.070) 5.598 3.025 ( -0.957 6.910 -1.093) 7.061 3.197 ( -1.015 -1.307 0.878) 1.873 4.328 ( 9.576 14.673 -2.652) 17.721 4.810 ( 1.722 -5.253 1.254) 5.668 4.827 ( 10.716 2.146 -0.366) 10.935 8.138 ( -18.254 -0.152 -1.803) 18.344 9.136 ( 19.786 -49.715 0.472) 53.509 9.461 ( 23.954 -37.975 0.522) 44.902 10.616 ( -5.694 -31.445 -0.914) 31.969 11.866 ( -11.907 -40.359 -0.776) 42.085 12.183 ( -14.098 -19.773 0.901) 24.301 12.619 ( -7.395 0.093 0.141) 7.397 12.713 ( -1.838 13.712 1.536) 13.920 13.343 ( 4.449 -9.250 -0.894) 10.303 15.186 ( -5.944 6.023 -0.395) 8.472 15.753 ( 7.476 21.996 7.458) 24.400 16.356 ( -1.963 25.328 -6.043) 26.113 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( 2.624 4.908 -1.356) 5.728 2.368 ( 2.887 3.652 0.956) 4.753 2.418 ( 7.645 5.121 -0.024) 9.202 2.478 ( 3.104 6.737 0.015) 7.418 2.648 ( -1.513 12.743 -1.382) 12.907 2.796 ( -2.550 14.945 -0.033) 15.161 2.910 ( 3.085 2.936 -1.563) 4.537 2.981 ( -2.854 8.394 -0.637) 8.889 3.161 ( -1.503 -2.894 1.602) 3.633 4.466 ( 3.728 13.229 -3.064) 14.082 4.859 ( 1.923 -6.060 1.050) 6.444 4.974 ( 3.780 2.003 -0.220) 4.284 7.871 ( -7.332 0.711 -3.931) 8.350 9.490 ( 12.483 -43.000 0.176) 44.775 9.846 ( 11.926 -35.702 0.438) 37.644 10.466 ( -7.012 -49.208 -0.860) 49.713 11.663 ( -6.787 -51.424 -0.091) 51.870 11.981 ( -5.355 -22.588 0.569) 23.221 12.490 ( -3.898 -1.024 0.843) 4.118 12.698 ( -0.212 20.514 0.936) 20.537 13.410 ( 1.779 -11.599 -0.737) 11.757 15.107 ( -1.949 10.519 -0.804) 10.728 15.853 ( 2.494 22.221 7.569) 23.606 16.323 ( -1.013 26.321 -4.821) 26.778 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 15.516 15.516 0.166) 21.944 1.717 ( 13.456 13.456 3.159) 19.289 2.368 ( 7.048 7.048 -6.181) 11.728 2.404 ( 0.968 0.968 0.170) 1.379 2.633 ( 4.314 4.314 0.482) 6.120 2.797 ( 0.700 0.700 -0.353) 1.051 2.824 ( 10.749 10.749 1.539) 15.279 2.900 ( 4.822 4.822 7.097) 9.842 3.246 ( 5.393 5.393 -9.929) 12.520 4.264 ( 13.119 13.119 0.350) 18.557 4.332 ( 11.566 11.566 -0.758) 16.374 4.874 ( -6.865 -6.865 2.005) 9.914 8.073 ( -13.799 -13.799 0.403) 19.519 8.314 ( -4.684 -4.684 1.403) 6.771 8.758 ( -14.403 -14.403 0.985) 20.393 10.507 ( -8.488 -8.488 1.982) 12.166 11.954 ( -22.981 -22.981 -1.788) 32.549 12.557 ( -24.390 -24.390 0.343) 34.494 12.710 ( 11.034 11.034 2.177) 15.756 12.894 ( 5.045 5.045 -1.770) 7.351 13.154 ( -9.611 -9.611 0.956) 13.626 15.428 ( -4.368 -4.368 0.231) 6.182 15.656 ( 16.843 16.843 7.141) 24.867 16.625 ( 10.487 10.487 -10.329) 18.073 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 17.610 13.790 0.386) 22.370 2.018 ( 15.230 10.255 1.817) 18.450 2.417 ( 0.501 1.798 -0.020) 1.866 2.485 ( 4.815 6.830 -4.288) 9.393 2.730 ( 4.608 1.040 0.150) 4.726 2.807 ( 1.493 0.139 -1.508) 2.126 2.962 ( 4.622 10.951 5.019) 12.903 3.068 ( 8.941 7.093 2.331) 11.648 3.304 ( 0.537 6.946 -7.713) 10.394 4.457 ( 9.243 16.814 -0.586) 19.196 4.640 ( 15.088 5.811 -0.096) 16.169 4.744 ( -5.232 -5.059 1.529) 7.437 7.969 ( 2.483 -33.827 -0.015) 33.918 8.381 ( 4.876 -18.923 1.295) 19.584 8.425 ( -11.389 -14.353 0.112) 18.323 10.317 ( -11.022 -16.841 0.611) 20.137 11.499 ( -22.426 -31.236 -0.971) 38.464 12.055 ( -24.580 -29.351 0.354) 38.285 12.792 ( -6.805 2.670 -0.598) 7.335 12.939 ( 2.774 8.765 2.668) 9.573 13.068 ( 1.425 -11.001 -0.986) 11.137 15.359 ( -2.296 2.368 -0.220) 3.306 15.950 ( 12.455 17.456 6.077) 22.288 16.754 ( 3.104 14.034 -6.825) 15.911 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 11.147 10.418 0.533) 15.267 2.297 ( 15.449 11.615 0.175) 19.329 2.425 ( 0.328 2.356 -0.157) 2.384 2.566 ( 3.286 6.931 -1.771) 7.873 2.801 ( 2.565 2.432 -0.514) 3.572 2.860 ( 3.353 0.677 -1.916) 3.920 3.034 ( 2.260 5.962 4.142) 7.604 3.191 ( 2.980 14.081 0.928) 14.423 3.286 ( -1.776 8.446 -4.905) 9.927 4.626 ( 6.577 12.399 -0.285) 14.038 4.694 ( 1.114 -3.958 0.399) 4.131 4.898 ( 10.206 5.004 -0.020) 11.367 7.928 ( -13.161 -29.662 -1.091) 32.470 8.312 ( 15.293 -23.904 0.327) 28.379 8.735 ( 21.026 -32.682 0.440) 38.864 10.015 ( -20.569 -25.691 -0.504) 32.915 11.061 ( -21.333 -38.422 -0.052) 43.947 11.635 ( -16.102 -32.628 0.595) 36.390 12.575 ( -11.522 -4.826 -0.120) 12.493 13.009 ( 2.879 12.299 2.060) 12.799 13.098 ( 0.858 -14.699 -1.061) 14.762 15.336 ( -0.193 8.738 -0.748) 8.772 16.149 ( 7.431 17.190 5.643) 19.559 16.776 ( -0.247 16.521 -4.750) 17.192 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 2.954 10.362 -1.013) 10.823 2.427 ( 0.056 2.969 -0.275) 2.982 2.577 ( 8.969 10.032 0.518) 13.466 2.616 ( 2.337 6.824 0.108) 7.214 2.822 ( -0.627 5.981 -1.852) 6.292 2.921 ( 2.060 0.729 -1.653) 2.740 3.041 ( -1.079 -0.385 3.208) 3.406 3.208 ( -0.180 21.151 0.812) 21.167 3.253 ( -1.078 10.199 -3.267) 10.763 4.694 ( 1.589 -3.735 1.514) 4.332 4.764 ( 2.868 9.424 -1.718) 10.000 5.037 ( 3.582 4.431 0.038) 5.698 7.700 ( -6.712 -22.192 -1.675) 23.245 8.768 ( 25.428 -26.831 -0.220) 36.967 9.124 ( 13.835 -35.225 0.191) 37.845 9.513 ( -26.494 -41.275 -1.023) 49.057 10.695 ( -12.546 -43.856 0.742) 45.621 11.433 ( -4.606 -32.228 0.835) 32.566 12.399 ( -5.001 -7.821 0.132) 9.284 13.047 ( 0.936 14.010 1.421) 14.113 13.105 ( 0.021 -18.527 -0.921) 18.550 15.340 ( 0.244 12.235 -1.022) 12.280 16.247 ( 2.436 16.854 5.548) 17.910 16.766 ( -0.459 17.770 -3.882) 18.195 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( 15.839 15.839 0.654) 22.409 2.264 ( 13.463 13.463 1.919) 19.137 2.449 ( 1.442 1.442 0.054) 2.039 2.601 ( 4.907 4.907 -4.612) 8.333 2.764 ( 2.631 2.631 0.120) 3.723 2.825 ( 1.962 1.962 -1.982) 3.409 3.081 ( 3.761 3.761 5.018) 7.313 3.299 ( 12.426 12.426 1.423) 17.631 3.404 ( 2.875 2.875 -6.444) 7.620 4.630 ( -5.280 -5.280 1.662) 7.650 4.753 ( 10.998 10.998 0.127) 15.554 4.803 ( 10.745 10.745 -0.716) 15.212 7.455 ( -17.572 -17.572 -0.419) 24.854 8.127 ( -3.896 -3.896 0.543) 5.536 8.140 ( -14.486 -14.486 0.149) 20.487 10.024 ( -13.813 -13.813 1.050) 19.562 10.901 ( -28.517 -28.517 -0.146) 40.330 11.435 ( -31.061 -31.061 -0.049) 43.927 12.760 ( -10.601 -10.601 0.330) 14.996 12.800 ( -7.998 -7.998 -1.635) 11.428 13.121 ( 6.854 6.854 2.289) 9.960 15.429 ( 4.325 4.325 -0.743) 6.162 16.245 ( 12.050 12.050 4.857) 17.719 16.950 ( 6.078 6.078 -4.852) 9.871 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 1.304 2.855 0.317) 3.154 2.507 ( 9.611 12.418 0.910) 15.729 2.555 ( 15.061 13.818 0.627) 20.450 2.687 ( 3.637 5.083 -2.526) 6.741 2.822 ( 2.841 0.802 -0.607) 3.014 2.884 ( 3.657 2.016 -1.821) 4.555 3.131 ( 0.933 5.480 3.453) 6.544 3.429 ( 0.210 5.455 -4.513) 7.083 3.512 ( 8.333 15.273 1.013) 17.427 4.543 ( -2.798 -6.982 1.274) 7.629 4.920 ( 6.776 12.603 -0.394) 14.315 5.021 ( 9.131 6.959 -0.112) 11.481 7.206 ( -9.926 -34.350 -0.197) 35.756 7.974 ( 2.006 -15.660 -0.749) 15.806 8.223 ( 11.875 -17.617 0.177) 21.246 9.661 ( -25.143 -10.312 0.870) 27.189 10.368 ( -24.602 -30.570 0.640) 39.246 10.915 ( -18.565 -38.652 0.335) 42.880 12.443 ( -15.862 -7.725 -0.407) 17.648 12.722 ( -3.202 -21.089 -0.921) 21.350 13.225 ( 3.634 8.063 2.003) 9.069 15.516 ( 3.961 8.738 -1.192) 9.668 16.432 ( 6.806 11.258 4.118) 13.785 17.021 ( 1.654 8.410 -3.570) 9.284 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 0.325 2.908 0.160) 2.930 2.635 ( 3.044 12.878 -0.271) 13.236 2.738 ( 1.362 5.574 -0.180) 5.741 2.807 ( 8.580 12.378 0.430) 15.067 2.865 ( 1.182 -0.347 -1.584) 2.007 2.949 ( 2.139 2.057 -1.213) 3.206 3.113 ( -2.188 7.365 2.791) 8.174 3.426 ( -0.224 7.006 -3.360) 7.773 3.617 ( 2.275 18.577 0.672) 18.728 4.523 ( 0.141 -9.603 0.986) 9.655 5.018 ( 2.696 12.139 -0.498) 12.445 5.145 ( 3.209 6.096 0.035) 6.889 7.039 ( -5.271 -38.382 0.086) 38.742 8.250 ( 21.747 -27.786 -1.593) 35.320 8.492 ( 10.849 -27.159 -0.244) 29.247 9.053 ( -30.725 -5.178 0.289) 31.159 9.963 ( -13.288 -28.586 1.352) 31.553 10.706 ( -4.083 -40.081 1.240) 40.308 12.202 ( -6.897 -11.232 -0.367) 13.186 12.675 ( -1.296 -23.755 -0.981) 23.810 13.271 ( 1.102 8.450 1.764) 8.702 15.573 ( 1.564 10.719 -1.434) 10.927 16.521 ( 2.168 10.699 3.800) 11.559 17.036 ( 0.181 9.652 -2.985) 10.105 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 1.668 1.668 0.582) 2.430 2.736 ( 8.793 8.793 0.498) 12.446 2.778 ( 4.716 4.716 -1.994) 6.962 2.824 ( 9.637 9.637 0.590) 13.641 2.861 ( 5.570 5.570 0.193) 7.879 2.938 ( 3.168 3.168 -1.458) 4.712 3.234 ( 4.005 4.005 3.360) 6.586 3.505 ( 2.430 2.430 -4.240) 5.458 3.775 ( 10.928 10.928 0.621) 15.467 4.414 ( -5.574 -5.574 0.889) 7.933 5.123 ( 7.487 7.487 -0.051) 10.588 5.163 ( 6.903 6.903 -0.189) 9.764 6.638 ( -22.378 -22.378 0.343) 31.649 7.749 ( -4.130 -4.130 -1.811) 6.115 8.035 ( -2.195 -2.195 -0.317) 3.121 9.486 ( -12.337 -12.337 2.409) 17.613 9.855 ( -20.542 -20.542 1.227) 29.076 10.183 ( -29.924 -29.924 0.222) 42.320 12.291 ( -12.609 -12.609 -0.384) 17.836 12.295 ( -14.444 -14.444 -1.115) 20.457 13.344 ( 4.063 4.063 2.014) 6.088 15.668 ( 6.203 6.203 -1.612) 8.919 16.603 ( 6.067 6.067 3.060) 9.110 17.132 ( 3.250 3.250 -2.735) 5.348 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 0.581 2.122 0.722) 2.316 2.828 ( 2.140 3.607 -0.510) 4.225 2.866 ( 0.729 3.028 -0.458) 3.148 2.876 ( 2.443 8.134 -0.179) 8.495 2.995 ( 2.012 2.350 -0.643) 3.159 3.063 ( 7.476 12.430 0.650) 14.520 3.270 ( -0.295 7.268 3.799) 8.207 3.535 ( 0.702 4.094 -4.073) 5.817 3.931 ( 4.151 12.720 0.107) 13.381 4.337 ( -1.905 -8.521 0.375) 8.739 5.224 ( 2.662 8.257 -0.088) 8.676 5.265 ( 2.742 5.447 -0.029) 6.099 6.325 ( -8.395 -30.930 0.804) 32.059 7.822 ( 7.882 -12.138 -2.930) 14.767 8.061 ( 2.356 -15.995 -0.832) 16.189 9.077 ( -20.316 3.845 2.178) 20.791 9.567 ( -7.769 -11.597 1.690) 14.061 9.879 ( -4.073 -40.851 1.691) 41.088 11.984 ( -8.914 -9.803 -0.642) 13.265 12.196 ( -2.655 -22.816 -0.879) 22.987 13.395 ( 1.207 4.205 1.982) 4.803 15.753 ( 2.219 7.117 -1.863) 7.684 16.681 ( 1.879 5.599 2.535) 6.427 17.169 ( 0.740 4.141 -2.325) 4.806 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( 0.760 0.760 1.032) 1.490 2.880 ( 1.626 1.626 -0.252) 2.313 2.891 ( 0.557 0.557 0.069) 0.791 3.013 ( 3.354 3.354 0.146) 4.745 3.033 ( 1.309 1.309 -0.205) 1.862 3.265 ( 6.511 6.511 1.176) 9.283 3.370 ( 2.300 2.300 4.372) 5.449 3.592 ( 1.521 1.521 -4.483) 4.972 4.112 ( 5.015 5.015 -0.529) 7.112 4.206 ( -3.913 -3.913 -0.354) 5.546 5.338 ( 2.965 2.965 -0.001) 4.194 5.346 ( 2.267 2.267 0.006) 3.206 5.879 ( -12.156 -12.156 1.100) 17.227 7.761 ( 2.821 2.821 -4.272) 5.845 7.851 ( -5.206 -5.206 -1.274) 7.472 9.116 ( -5.261 -5.261 3.354) 8.162 9.221 ( -15.125 -15.125 2.631) 21.551 9.457 ( -1.524 -1.524 1.639) 2.707 11.837 ( -6.741 -6.741 -0.766) 9.564 11.847 ( -7.517 -7.517 -0.685) 10.653 13.447 ( 1.239 1.239 2.076) 2.717 15.850 ( 2.476 2.476 -2.127) 4.096 16.752 ( 1.701 1.701 1.881) 3.053 17.217 ( 1.060 1.060 -1.989) 2.491 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 0.000 0.000 0.000) 0.000 0.720 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.506 ( -0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 5.776 ( -0.000 0.000 0.000) 0.000 8.444 ( 0.000 0.000 0.000) 0.000 8.444 ( 0.000 0.000 0.000) 0.000 8.886 ( 0.000 0.000 0.000) 0.000 8.886 ( 0.000 0.000 0.000) 0.000 9.477 ( 0.000 0.000 0.000) 0.000 13.093 ( 0.000 0.000 0.000) 0.000 13.967 ( 0.000 0.000 0.000) 0.000 13.967 ( -0.000 0.000 0.000) 0.000 14.072 ( -0.000 -0.000 0.000) 0.000 14.072 ( -0.000 0.000 0.000) 0.000 15.541 ( -0.000 0.000 0.000) 0.000 16.226 ( 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 18.027 0.000 0.000) 18.027 0.982 ( -11.456 0.000 0.000) 11.456 1.051 ( 27.117 0.000 -0.000) 27.117 1.564 ( 5.409 0.000 0.000) 5.409 1.796 ( 20.458 0.000 0.000) 20.458 2.281 ( 0.638 0.000 0.000) 0.638 2.428 ( 12.728 0.000 0.000) 12.728 2.617 ( -9.111 0.000 0.000) 9.111 3.168 ( -0.925 0.000 0.000) 0.925 3.266 ( 7.019 0.000 0.000) 7.019 3.885 ( -6.991 0.000 0.000) 6.991 5.654 ( -11.136 0.000 0.000) 11.136 8.570 ( 12.475 0.000 0.000) 12.475 9.015 ( 12.783 0.000 0.000) 12.783 9.096 ( 18.069 0.000 0.000) 18.069 9.429 ( 76.428 0.000 0.000) 76.428 9.462 ( -0.885 0.000 0.000) 0.885 13.052 ( -3.617 0.000 0.000) 3.617 13.872 ( -11.507 0.000 0.000) 11.507 13.929 ( -3.856 0.000 0.000) 3.856 14.045 ( -2.719 0.000 0.000) 2.719 14.298 ( 21.008 0.000 0.000) 21.008 15.232 ( -24.467 0.000 0.000) 24.467 16.168 ( -5.723 0.000 0.000) 5.723 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 4.640 0.000 0.000) 4.640 1.325 ( 19.704 0.000 0.000) 19.704 1.624 ( 27.869 0.000 0.000) 27.869 1.703 ( 8.000 0.000 0.000) 8.000 2.232 ( 21.841 0.000 0.000) 21.841 2.298 ( 0.970 0.000 0.000) 0.970 2.492 ( -3.022 0.000 0.000) 3.022 2.690 ( 12.723 0.000 0.000) 12.723 3.141 ( -1.727 0.000 0.000) 1.727 3.374 ( 2.758 0.000 0.000) 2.758 3.897 ( 8.985 0.000 0.000) 8.985 5.386 ( -14.642 0.000 0.000) 14.642 8.924 ( 22.328 0.000 0.000) 22.328 9.265 ( -6.204 0.000 0.000) 6.204 9.380 ( 23.297 0.000 0.000) 23.297 9.655 ( 22.248 0.000 0.000) 22.248 10.812 ( 56.376 0.000 0.000) 56.376 12.970 ( -4.087 0.000 0.000) 4.087 13.420 ( -32.684 0.000 0.000) 32.684 13.813 ( -7.805 0.000 0.000) 7.805 13.965 ( -5.268 0.000 0.000) 5.268 14.791 ( 24.819 0.000 0.000) 24.819 14.880 ( -7.090 0.000 -0.000) 7.090 16.001 ( -10.893 0.000 0.000) 10.893 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 16.358 0.000 0.000) 16.358 1.683 ( 15.874 0.000 0.000) 15.874 1.865 ( 7.931 0.000 0.000) 7.931 2.093 ( 17.851 0.000 0.000) 17.851 2.317 ( 0.857 0.000 0.000) 0.857 2.472 ( 0.206 0.000 0.000) 0.206 2.586 ( 11.746 0.000 0.000) 11.746 2.958 ( 14.915 0.000 0.000) 14.915 3.100 ( -2.277 0.000 0.000) 2.277 3.438 ( 5.952 0.000 0.000) 5.952 4.177 ( 16.915 0.000 0.000) 16.915 5.109 ( -12.139 0.000 0.000) 12.139 9.011 ( -18.437 0.000 0.000) 18.437 9.430 ( 27.521 0.000 0.000) 27.521 9.919 ( 30.051 0.000 0.000) 30.051 10.102 ( 20.652 0.000 0.000) 20.652 11.676 ( 31.943 0.000 0.000) 31.943 12.738 ( -32.093 0.000 0.000) 32.093 12.917 ( -0.324 0.000 0.000) 0.324 13.616 ( -11.906 0.000 0.000) 11.906 13.837 ( -7.405 0.000 0.000) 7.405 14.896 ( 6.131 0.000 0.000) 6.131 15.183 ( 13.226 0.000 -0.000) 13.226 15.745 ( -14.270 0.000 0.000) 14.270 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 20.480 0.000 0.000) 20.480 1.953 ( 11.192 0.000 0.000) 11.192 2.010 ( 6.524 0.000 0.000) 6.524 2.316 ( 4.963 0.000 0.000) 4.963 2.330 ( 0.365 0.000 0.000) 0.365 2.487 ( 1.451 0.000 0.000) 1.451 2.711 ( 2.066 0.000 0.000) 2.066 3.053 ( -2.426 0.000 0.000) 2.426 3.230 ( 10.100 0.000 0.000) 10.100 3.641 ( 13.434 0.000 0.000) 13.434 4.514 ( 15.963 0.000 0.000) 15.963 4.938 ( -4.272 0.000 0.000) 4.272 8.557 ( -25.829 0.000 0.000) 25.829 9.984 ( 27.044 0.000 0.000) 27.044 10.460 ( 15.289 0.000 0.000) 15.289 10.552 ( 32.637 0.000 0.000) 32.637 12.133 ( 14.616 0.000 0.000) 14.616 12.203 ( -21.318 0.000 0.000) 21.318 12.991 ( 8.117 0.000 0.000) 8.117 13.337 ( -16.075 0.000 0.000) 16.075 13.675 ( -8.618 0.000 0.000) 8.618 15.057 ( 8.908 0.000 0.000) 8.908 15.291 ( -3.990 0.000 0.000) 3.990 15.479 ( -9.508 0.000 -0.000) 9.508 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 20.451 0.000 0.000) 20.451 2.122 ( 4.558 0.000 -0.000) 4.558 2.132 ( 6.719 0.000 0.000) 6.719 2.331 ( -0.270 0.000 0.000) 0.270 2.349 ( 0.008 0.000 0.000) 0.008 2.521 ( 1.443 0.000 0.000) 1.443 2.697 ( -3.327 0.000 0.000) 3.327 3.008 ( -1.980 0.000 0.000) 1.980 3.327 ( 0.265 0.000 0.000) 0.265 3.910 ( 12.108 0.000 0.000) 12.108 4.788 ( 11.008 0.000 0.000) 11.008 4.934 ( 2.752 0.000 0.000) 2.752 8.052 ( -22.740 0.000 0.000) 22.740 10.469 ( 20.515 0.000 0.000) 20.515 10.714 ( 10.125 0.000 0.000) 10.125 11.195 ( 31.106 0.000 0.000) 31.106 11.873 ( -12.240 0.000 0.000) 12.240 12.311 ( 4.845 0.000 0.000) 4.845 12.978 ( -19.657 0.000 0.000) 19.657 13.208 ( 11.890 0.000 0.000) 11.890 13.507 ( -7.765 0.000 0.000) 7.765 15.073 ( -12.848 0.000 0.000) 12.848 15.219 ( 6.796 0.000 0.000) 6.796 15.382 ( -3.380 0.000 -0.000) 3.380 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( 1.860 0.000 0.000) 1.860 2.222 ( 2.276 0.000 0.000) 2.276 2.297 ( 16.386 0.000 0.000) 16.386 2.322 ( -0.413 0.000 0.000) 0.413 2.348 ( -0.033 0.000 0.000) 0.033 2.538 ( 0.301 0.000 0.000) 0.301 2.570 ( -9.550 0.000 -0.000) 9.550 2.979 ( -0.793 0.000 0.000) 0.793 3.300 ( -1.474 0.000 0.000) 1.474 4.083 ( 4.626 0.000 0.000) 4.626 4.939 ( 3.909 0.000 0.000) 3.909 4.992 ( 1.946 0.000 0.000) 1.946 7.722 ( -8.971 0.000 0.000) 8.971 10.762 ( 7.892 0.000 0.000) 7.892 10.856 ( 3.843 0.000 0.000) 3.843 11.707 ( -4.308 0.000 0.000) 4.308 11.742 ( 20.685 0.000 0.000) 20.685 12.368 ( 1.262 0.000 0.000) 1.262 12.589 ( -16.612 0.000 0.000) 16.612 13.390 ( -3.356 0.000 0.000) 3.356 13.398 ( 5.679 0.000 0.000) 5.679 14.874 ( -5.826 0.000 0.000) 5.826 15.314 ( 2.460 0.000 0.000) 2.460 15.325 ( -1.785 0.000 -0.000) 1.785 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 7.743 7.743 0.000) 10.950 0.901 ( -4.432 -4.432 0.000) 6.268 1.434 ( 24.956 24.956 0.000) 35.293 1.636 ( 6.194 6.194 0.000) 8.760 1.941 ( 13.249 13.249 0.000) 18.737 2.325 ( 2.628 2.628 0.000) 3.716 2.523 ( 9.331 9.331 -0.000) 13.196 2.546 ( -5.190 -5.190 0.000) 7.340 3.164 ( -1.985 -1.985 0.000) 2.807 3.338 ( 7.744 7.744 0.000) 10.951 3.843 ( -2.111 -2.111 0.000) 2.986 5.566 ( -8.474 -8.474 0.000) 11.984 8.463 ( 0.675 0.675 0.000) 0.954 8.811 ( -3.960 -3.960 0.000) 5.600 9.431 ( -2.653 -2.653 0.000) 3.751 9.544 ( 26.668 26.668 0.000) 37.714 10.207 ( 56.679 56.679 0.000) 80.156 12.997 ( -5.052 -5.052 0.000) 7.144 13.794 ( -12.917 -12.917 0.000) 18.268 13.819 ( -7.501 -7.501 0.000) 10.608 13.924 ( -7.069 -7.069 0.000) 9.997 14.611 ( 24.334 24.334 0.000) 34.413 15.072 ( -11.388 -11.388 -0.000) 16.105 16.118 ( -4.998 -4.998 0.000) 7.068 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 7.476 2.831 0.000) 7.994 1.197 ( 19.441 -3.797 0.000) 19.809 1.785 ( 8.335 7.387 0.000) 11.137 1.925 ( 22.756 20.985 0.000) 30.954 2.265 ( 17.456 3.825 0.000) 17.870 2.371 ( 2.457 6.025 0.000) 6.507 2.474 ( -1.419 -1.227 0.000) 1.876 2.739 ( 11.085 4.704 0.000) 12.042 3.101 ( -3.733 -3.492 0.000) 5.112 3.493 ( 5.779 10.949 0.000) 12.380 3.898 ( 9.343 0.384 0.000) 9.350 5.343 ( -12.989 -4.327 0.000) 13.691 8.662 ( 17.713 -17.332 0.000) 24.783 8.880 ( 9.414 -22.655 0.000) 24.533 9.333 ( -6.793 -3.205 0.000) 7.511 10.074 ( 24.976 24.613 0.000) 35.066 11.246 ( 43.961 34.053 0.000) 55.608 12.877 ( -6.273 -8.817 0.000) 10.821 13.321 ( -30.291 -9.920 0.000) 31.874 13.661 ( -9.581 -13.428 0.000) 16.496 13.789 ( -6.899 -12.363 0.000) 14.157 14.956 ( 0.854 7.220 0.000) 7.270 15.115 ( 23.088 24.851 -0.000) 33.921 15.975 ( -8.989 -2.168 0.000) 9.246 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 16.756 4.835 0.000) 17.440 1.584 ( 18.197 -5.235 0.000) 18.935 1.954 ( 8.296 7.950 0.000) 11.490 2.275 ( 10.575 11.746 0.000) 15.805 2.400 ( 1.505 7.847 0.000) 7.990 2.496 ( 3.891 4.152 0.000) 5.690 2.585 ( 11.606 0.008 0.000) 11.606 2.968 ( 12.462 1.035 0.000) 12.505 3.034 ( -2.520 -4.663 -0.000) 5.300 3.596 ( 6.471 13.594 0.000) 15.055 4.182 ( 17.043 0.641 0.000) 17.055 5.086 ( -11.724 -2.303 0.000) 11.948 8.956 ( -11.432 -8.106 0.000) 14.014 9.110 ( 25.884 -26.345 0.000) 36.933 9.324 ( 13.903 -31.293 0.000) 34.243 10.514 ( 19.115 16.092 0.000) 24.987 11.939 ( 25.781 21.540 0.000) 33.596 12.733 ( -26.089 0.106 -0.000) 26.090 12.778 ( -2.743 -13.607 0.000) 13.881 13.434 ( -13.133 -16.138 0.000) 20.806 13.642 ( -7.699 -14.360 0.000) 16.294 15.064 ( 8.590 14.661 0.000) 16.992 15.432 ( 6.341 14.770 0.000) 16.073 15.794 ( -7.097 8.785 0.000) 11.294 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 20.330 4.719 0.000) 20.870 1.898 ( 12.967 -3.072 0.000) 13.326 2.108 ( 6.967 8.394 0.000) 10.908 2.362 ( 0.617 2.060 0.000) 2.150 2.418 ( 0.321 8.940 0.000) 8.946 2.593 ( 4.130 10.268 0.000) 11.067 2.721 ( 2.872 1.006 0.000) 3.043 3.001 ( -1.153 -3.562 0.000) 3.744 3.203 ( 9.123 -2.572 0.000) 9.478 3.785 ( 12.008 12.916 0.000) 17.636 4.520 ( 15.980 0.754 0.000) 15.997 4.916 ( -4.560 -2.198 0.000) 5.062 8.561 ( -24.328 0.129 0.000) 24.328 9.651 ( 27.319 -29.478 0.000) 40.191 9.717 ( 21.573 -45.240 0.000) 50.120 10.850 ( 14.954 2.286 0.000) 15.128 12.274 ( 8.450 9.285 0.000) 12.554 12.324 ( -14.894 11.466 -0.000) 18.796 12.798 ( 4.068 -17.211 0.000) 17.685 13.139 ( -16.365 -17.403 0.000) 23.889 13.499 ( -5.696 -12.253 0.000) 13.512 15.256 ( 9.796 17.358 0.000) 19.932 15.341 ( -11.523 0.614 0.000) 11.539 15.747 ( -0.248 25.279 0.000) 25.280 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 20.152 4.189 0.000) 20.583 2.098 ( 7.172 -1.460 0.000) 7.319 2.230 ( 5.244 8.889 0.000) 10.321 2.358 ( -0.422 0.774 0.000) 0.881 2.412 ( -0.931 8.852 0.000) 8.900 2.651 ( 2.042 10.718 0.000) 10.911 2.724 ( -2.505 2.769 0.000) 3.734 2.977 ( -1.312 -2.079 0.000) 2.459 3.292 ( 0.271 -3.363 0.000) 3.374 4.028 ( 11.019 10.903 0.000) 15.501 4.794 ( 10.989 0.718 0.000) 11.013 4.905 ( 2.478 -2.895 0.000) 3.810 8.079 ( -21.838 2.437 0.000) 21.974 10.112 ( 16.795 -45.042 0.000) 48.072 10.157 ( 22.227 -28.423 0.000) 36.082 11.121 ( 12.151 -16.583 0.000) 20.558 12.131 ( -4.449 19.826 0.000) 20.319 12.363 ( 2.692 -0.972 0.000) 2.862 12.790 ( -18.279 -15.350 0.000) 23.869 12.823 ( -3.650 -28.096 0.000) 28.332 13.467 ( 2.853 -4.216 0.000) 5.091 15.099 ( -11.261 2.546 0.000) 11.545 15.429 ( 7.127 18.353 0.000) 19.688 15.720 ( -2.257 27.691 -0.000) 27.783 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 2.183 -1.128 0.000) 2.457 2.311 ( 6.383 7.463 0.000) 9.821 2.328 ( 10.256 6.155 -0.000) 11.961 2.354 ( -0.076 0.662 0.000) 0.666 2.389 ( 0.490 7.375 0.000) 7.392 2.613 ( -8.713 4.458 0.000) 9.787 2.680 ( 0.796 11.835 0.000) 11.862 2.955 ( -0.711 -1.899 0.000) 2.028 3.266 ( -1.402 -3.285 0.000) 3.572 4.186 ( 4.281 9.722 0.000) 10.623 4.945 ( 3.898 0.670 0.000) 3.955 4.961 ( 1.954 -3.136 0.000) 3.695 7.762 ( -8.670 3.615 0.000) 9.394 10.348 ( 6.216 -39.786 0.000) 40.269 10.483 ( 9.102 -25.480 0.000) 27.056 11.306 ( 5.243 -32.461 0.000) 32.881 12.157 ( 6.990 20.174 0.000) 21.351 12.422 ( 2.935 0.870 0.000) 3.061 12.436 ( -15.905 -9.224 -0.000) 18.386 12.698 ( -6.065 -42.799 0.000) 43.227 13.547 ( 3.070 -1.993 0.000) 3.660 14.932 ( -4.643 5.804 0.000) 7.433 15.528 ( 2.547 18.673 0.000) 18.846 15.679 ( -1.347 28.719 -0.000) 28.750 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 10.728 10.728 0.000) 15.172 1.273 ( 10.900 10.900 0.000) 15.415 1.958 ( 9.216 9.216 0.000) 13.034 2.300 ( 12.414 12.414 0.000) 17.555 2.392 ( 8.670 8.670 -0.000) 12.262 2.493 ( 6.129 6.129 0.000) 8.667 2.498 ( 6.251 6.251 0.000) 8.840 2.860 ( 6.902 6.902 0.000) 9.761 3.020 ( -4.143 -4.143 -0.000) 5.859 3.751 ( 12.269 12.269 0.000) 17.352 3.946 ( 6.606 6.606 0.000) 9.342 5.211 ( -8.731 -8.731 0.000) 12.347 8.459 ( -1.401 -1.401 0.000) 1.982 8.549 ( -9.323 -9.323 0.000) 13.185 9.226 ( -8.116 -8.116 0.000) 11.478 10.474 ( 14.492 14.492 0.000) 20.495 11.911 ( 29.930 29.930 0.000) 42.327 12.650 ( -12.965 -12.965 0.000) 18.335 13.049 ( -15.660 -15.660 0.000) 22.147 13.360 ( -15.644 -15.644 0.000) 22.124 13.562 ( -10.176 -10.176 0.000) 14.391 15.149 ( 11.614 11.614 0.000) 16.425 15.524 ( 10.459 10.459 0.000) 14.792 15.975 ( 5.178 5.178 0.000) 7.322 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 16.653 11.053 0.000) 19.987 1.570 ( 17.055 4.451 0.000) 17.626 2.135 ( 8.331 9.299 0.000) 12.485 2.387 ( 0.815 1.463 0.000) 1.674 2.574 ( 7.619 4.332 -0.000) 8.765 2.621 ( 6.776 8.371 0.000) 10.770 2.697 ( 8.376 11.573 0.000) 14.286 2.965 ( -0.359 -0.874 0.000) 0.945 3.002 ( 7.341 2.340 -0.000) 7.705 3.920 ( 7.324 17.987 0.000) 19.421 4.213 ( 17.259 2.846 0.000) 17.492 5.015 ( -10.040 -4.867 0.000) 11.157 8.514 ( 5.077 -28.195 0.000) 28.649 8.598 ( 14.275 -21.432 0.000) 25.750 8.990 ( -15.653 -8.725 0.000) 17.920 10.652 ( 4.107 -1.507 0.000) 4.375 12.318 ( -2.970 0.151 0.000) 2.974 12.473 ( 9.031 -1.331 0.000) 9.128 12.765 ( -12.384 2.982 0.000) 12.737 13.048 ( -15.185 -21.380 0.000) 26.224 13.379 ( -8.003 -11.755 0.000) 14.220 15.399 ( 12.979 17.663 0.000) 21.919 15.512 ( -7.204 -2.735 0.000) 7.705 16.161 ( 9.242 21.504 0.000) 23.406 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 19.445 9.951 0.000) 21.843 1.895 ( 14.508 3.438 0.000) 14.909 2.286 ( 6.706 8.659 0.000) 10.953 2.390 ( -0.332 1.185 0.000) 1.230 2.660 ( 1.933 11.965 0.000) 12.121 2.757 ( 5.464 4.636 0.000) 7.165 2.778 ( 1.780 4.285 0.000) 4.640 2.999 ( 2.066 6.140 0.000) 6.478 3.146 ( 6.140 -2.493 0.000) 6.626 4.098 ( 10.329 17.458 0.000) 20.285 4.553 ( 15.887 2.764 0.000) 16.126 4.853 ( -5.228 -4.015 0.000) 6.592 8.537 ( -17.565 -3.988 0.000) 18.011 8.794 ( 10.953 -44.363 0.000) 45.695 8.982 ( 23.039 -34.003 0.000) 41.073 10.675 ( -1.152 -16.325 0.000) 16.366 12.096 ( -12.274 -27.521 0.000) 30.134 12.505 ( -15.138 -5.324 0.000) 16.047 12.681 ( 3.706 6.697 0.000) 7.654 12.809 ( -7.403 -4.737 0.000) 8.789 13.278 ( -0.806 -10.396 0.000) 10.427 15.339 ( -9.011 -0.054 0.000) 9.011 15.647 ( 11.380 20.107 0.000) 23.104 16.277 ( 2.511 24.709 0.000) 24.836 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 19.023 8.490 0.000) 20.832 2.123 ( 8.096 4.378 0.000) 9.204 2.382 ( -0.361 1.607 0.000) 1.647 2.400 ( 4.667 7.916 0.000) 9.190 2.669 ( -0.680 12.998 0.000) 13.016 2.823 ( 3.038 3.062 0.000) 4.314 2.825 ( 1.180 9.434 -0.000) 9.507 3.011 ( -0.851 8.294 0.000) 8.338 3.206 ( -0.180 -4.488 0.000) 4.491 4.302 ( 9.242 15.693 0.000) 18.212 4.822 ( 1.534 -5.335 0.000) 5.551 4.823 ( 10.817 2.437 0.000) 11.089 8.120 ( -19.733 0.155 0.000) 19.733 9.141 ( 19.784 -49.660 0.000) 53.456 9.466 ( 23.907 -37.980 0.000) 44.878 10.607 ( -5.960 -31.364 0.000) 31.926 11.858 ( -11.512 -40.148 0.000) 41.766 12.192 ( -14.379 -20.062 0.000) 24.683 12.620 ( -6.998 -0.141 0.000) 6.999 12.728 ( -1.916 14.408 0.000) 14.535 13.334 ( 4.473 -9.310 0.000) 10.329 15.182 ( -6.250 5.869 0.000) 8.574 15.838 ( 7.551 20.701 0.000) 22.035 16.285 ( -0.976 26.305 0.000) 26.323 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 2.354 4.913 0.000) 5.448 2.377 ( -0.117 1.742 0.000) 1.746 2.416 ( 10.486 6.625 0.000) 12.404 2.478 ( 4.865 6.946 0.000) 8.480 2.636 ( -3.109 11.244 0.000) 11.666 2.798 ( -3.084 16.715 0.000) 16.997 2.893 ( 3.511 2.379 0.000) 4.241 2.973 ( -2.599 10.287 0.000) 10.610 3.177 ( -1.438 -5.304 0.000) 5.495 4.437 ( 3.649 14.495 0.000) 14.947 4.868 ( 1.844 -6.124 0.000) 6.395 4.972 ( 3.821 2.186 0.000) 4.403 7.831 ( -7.906 1.582 0.000) 8.063 9.492 ( 12.282 -43.033 0.000) 44.751 9.851 ( 11.890 -35.771 0.000) 37.695 10.457 ( -6.842 -49.195 0.000) 49.669 11.662 ( -6.544 -51.062 0.000) 51.480 11.986 ( -5.461 -22.490 0.000) 23.144 12.498 ( -3.740 -1.415 0.000) 3.998 12.708 ( -0.408 20.780 0.000) 20.784 13.402 ( 1.839 -11.684 0.000) 11.827 15.099 ( -2.059 10.471 0.000) 10.672 15.941 ( 2.612 20.701 0.000) 20.865 16.263 ( -0.807 27.237 0.000) 27.249 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 15.567 15.567 0.000) 22.016 1.753 ( 12.998 12.998 0.000) 18.382 2.304 ( 7.467 7.467 0.000) 10.560 2.406 ( 0.731 0.731 0.000) 1.034 2.638 ( 4.218 4.218 0.000) 5.966 2.792 ( -0.246 -0.246 0.000) 0.347 2.838 ( 10.733 10.733 0.000) 15.179 3.057 ( 3.093 3.093 0.000) 4.374 3.063 ( 8.079 8.079 -0.000) 11.426 4.268 ( 13.076 13.076 0.000) 18.493 4.325 ( 11.631 11.631 0.000) 16.449 4.894 ( -7.015 -7.015 0.000) 9.920 8.076 ( -14.002 -14.002 0.000) 19.802 8.329 ( -4.901 -4.901 0.000) 6.931 8.768 ( -14.559 -14.559 0.000) 20.590 10.527 ( -9.093 -9.093 0.000) 12.860 11.936 ( -22.639 -22.639 0.000) 32.017 12.560 ( -24.452 -24.452 0.000) 34.581 12.733 ( 11.303 11.303 0.000) 15.985 12.875 ( 4.677 4.677 0.000) 6.614 13.164 ( -9.708 -9.708 0.000) 13.729 15.430 ( -4.449 -4.449 0.000) 6.291 15.738 ( 15.822 15.822 0.000) 22.376 16.511 ( 12.831 12.831 0.000) 18.146 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 17.813 13.950 0.000) 22.626 2.038 ( 14.215 10.540 0.000) 17.696 2.418 ( 0.419 1.582 0.000) 1.637 2.439 ( 6.204 6.508 0.000) 8.992 2.733 ( 4.577 0.934 0.000) 4.672 2.790 ( 0.943 -0.362 0.000) 1.010 3.016 ( 6.334 14.728 0.000) 16.032 3.129 ( 4.350 1.459 0.000) 4.588 3.184 ( 3.684 9.182 0.000) 9.893 4.451 ( 8.955 17.296 0.000) 19.477 4.639 ( 15.321 5.947 0.000) 16.434 4.759 ( -5.644 -5.307 0.000) 7.748 7.968 ( 2.154 -34.194 0.000) 34.262 8.400 ( 11.411 -22.475 -0.000) 25.206 8.421 ( -18.427 -10.921 0.000) 21.420 10.324 ( -11.706 -16.656 0.000) 20.358 11.490 ( -21.969 -30.831 0.000) 37.858 12.059 ( -24.520 -29.650 0.000) 38.475 12.786 ( -7.200 2.221 0.000) 7.535 12.968 ( 4.082 10.630 0.000) 11.386 13.057 ( 0.434 -12.339 0.000) 12.347 15.357 ( -2.597 2.114 0.000) 3.349 16.018 ( 11.997 16.561 0.000) 20.450 16.679 ( 4.623 15.336 0.000) 16.018 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 8.729 10.464 0.000) 13.627 2.296 ( 17.147 12.026 0.000) 20.944 2.423 ( 0.157 2.475 0.000) 2.480 2.547 ( 4.460 6.681 0.000) 8.033 2.801 ( 1.964 2.266 0.000) 2.999 2.837 ( 3.477 0.459 0.000) 3.507 3.087 ( 1.356 6.659 0.000) 6.796 3.205 ( 2.108 11.727 0.000) 11.915 3.219 ( 0.297 9.978 0.000) 9.982 4.623 ( 7.711 15.884 0.000) 17.656 4.698 ( -0.326 -6.876 0.000) 6.883 4.898 ( 10.259 5.060 0.000) 11.440 7.917 ( -13.502 -28.892 0.000) 31.891 8.315 ( 14.887 -24.549 0.000) 28.710 8.739 ( 20.916 -32.752 0.000) 38.861 10.009 ( -20.990 -25.275 0.000) 32.854 11.060 ( -20.872 -38.034 0.000) 43.385 11.641 ( -15.942 -32.747 0.000) 36.421 12.574 ( -11.304 -4.965 0.000) 12.347 13.032 ( 2.308 13.413 0.000) 13.610 13.086 ( 1.081 -15.752 0.000) 15.789 15.329 ( -0.416 8.527 0.000) 8.537 16.211 ( 7.318 16.165 0.000) 17.745 16.723 ( 0.477 17.334 0.000) 17.340 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 2.608 10.707 0.000) 11.020 2.424 ( -0.044 2.991 0.000) 2.991 2.581 ( 8.072 9.723 0.000) 12.637 2.617 ( 4.195 6.948 0.000) 8.116 2.805 ( -1.534 6.191 0.000) 6.378 2.903 ( 2.210 0.863 0.000) 2.373 3.079 ( -1.527 -1.967 0.000) 2.491 3.213 ( -0.455 10.977 0.000) 10.986 3.216 ( -0.118 21.439 -0.000) 21.440 4.720 ( 1.321 -8.599 -0.000) 8.700 4.736 ( 3.079 14.920 0.000) 15.234 5.038 ( 3.595 4.492 0.000) 5.753 7.683 ( -6.897 -20.928 0.000) 22.035 8.766 ( 25.348 -27.270 0.000) 37.231 9.126 ( 13.706 -35.384 0.000) 37.946 9.503 ( -26.666 -41.234 0.000) 49.105 10.702 ( -12.259 -43.478 0.000) 45.174 11.441 ( -4.542 -32.039 0.000) 32.359 12.401 ( -4.949 -8.130 0.000) 9.518 13.061 ( 0.720 14.465 0.000) 14.483 13.095 ( 0.101 -18.842 0.000) 18.843 15.329 ( 0.175 12.062 0.000) 12.063 16.308 ( 2.438 15.686 0.000) 15.874 16.721 ( -0.270 18.449 0.000) 18.451 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 15.993 15.993 0.000) 22.618 2.286 ( 13.252 13.252 0.000) 18.741 2.450 ( 1.517 1.517 0.000) 2.146 2.552 ( 5.285 5.285 0.000) 7.473 2.767 ( 2.535 2.535 0.000) 3.586 2.802 ( 1.817 1.817 0.000) 2.569 3.149 ( 2.246 2.246 0.000) 3.177 3.313 ( 12.370 12.370 0.000) 17.494 3.321 ( 4.537 4.537 0.000) 6.416 4.647 ( -5.609 -5.609 0.000) 7.932 4.754 ( 10.935 10.935 0.000) 15.465 4.795 ( 11.051 11.051 0.000) 15.628 7.451 ( -17.620 -17.620 0.000) 24.919 8.132 ( -3.916 -3.916 -0.000) 5.538 8.142 ( -15.004 -15.004 0.000) 21.219 10.035 ( -13.635 -13.635 0.000) 19.283 10.899 ( -28.104 -28.104 0.000) 39.746 11.435 ( -31.145 -31.145 0.000) 44.045 12.763 ( -10.797 -10.797 0.000) 15.269 12.784 ( -7.924 -7.924 0.000) 11.207 13.144 ( 6.854 6.854 0.000) 9.693 15.421 ( 4.055 4.055 0.000) 5.735 16.298 ( 11.479 11.479 0.000) 16.234 16.897 ( 6.993 6.993 0.000) 9.889 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( 0.994 2.762 0.000) 2.935 2.519 ( 8.947 12.982 0.000) 15.766 2.560 ( 15.158 14.156 0.000) 20.740 2.659 ( 5.140 4.501 0.000) 6.832 2.819 ( 2.274 0.894 0.000) 2.443 2.864 ( 4.035 2.202 0.000) 4.597 3.174 ( -0.058 5.241 0.000) 5.241 3.376 ( 1.355 5.682 0.000) 5.841 3.522 ( 8.130 15.263 0.000) 17.293 4.556 ( -2.994 -7.157 0.000) 7.758 4.916 ( 6.655 12.980 0.000) 14.587 5.020 ( 9.280 6.850 0.000) 11.535 7.204 ( -9.710 -34.105 0.000) 35.460 7.967 ( 1.507 -16.132 0.000) 16.202 8.225 ( 11.688 -17.837 0.000) 21.325 9.670 ( -25.526 -9.413 0.000) 27.207 10.374 ( -24.220 -30.259 0.000) 38.759 10.918 ( -18.075 -38.803 0.000) 42.806 12.439 ( -15.865 -7.882 0.000) 17.715 12.713 ( -3.217 -21.086 0.000) 21.330 13.245 ( 3.488 8.116 0.000) 8.834 15.503 ( 3.773 8.502 0.000) 9.301 16.477 ( 6.525 10.515 0.000) 12.375 16.982 ( 2.145 9.013 0.000) 9.265 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 0.302 3.219 0.000) 3.233 2.632 ( 2.625 13.254 0.000) 13.512 2.736 ( 2.181 5.433 0.000) 5.855 2.811 ( 8.345 12.408 0.000) 14.953 2.850 ( 0.760 -0.396 0.000) 0.857 2.936 ( 2.356 2.378 0.000) 3.348 3.144 ( -2.258 7.886 0.000) 8.203 3.389 ( 0.186 6.612 0.000) 6.615 3.623 ( 2.163 18.398 0.000) 18.525 4.533 ( 0.061 -9.881 0.000) 9.881 5.013 ( 2.688 12.513 0.000) 12.798 5.146 ( 3.234 6.054 0.000) 6.864 7.040 ( -5.213 -37.848 0.000) 38.205 8.234 ( 21.252 -28.546 0.000) 35.588 8.490 ( 10.649 -27.449 0.000) 29.442 9.056 ( -30.626 -4.118 0.000) 30.902 9.977 ( -13.007 -28.361 0.000) 31.202 10.718 ( -3.804 -39.863 0.000) 40.044 12.198 ( -6.876 -11.429 0.000) 13.338 12.665 ( -1.333 -23.750 0.000) 23.788 13.289 ( 1.041 8.602 0.000) 8.664 15.558 ( 1.500 10.485 0.000) 10.592 16.562 ( 2.091 9.830 0.000) 10.050 17.003 ( 0.326 10.149 0.000) 10.154 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( 1.797 1.797 0.000) 2.542 2.743 ( 4.298 4.298 -0.000) 6.078 2.756 ( 9.599 9.599 0.000) 13.575 2.830 ( 7.946 7.946 0.000) 11.237 2.863 ( 7.293 7.293 0.000) 10.314 2.922 ( 3.524 3.524 0.000) 4.983 3.276 ( 4.104 4.104 0.000) 5.804 3.454 ( 2.486 2.486 0.000) 3.515 3.781 ( 10.615 10.615 0.000) 15.012 4.423 ( -5.822 -5.822 0.000) 8.234 5.123 ( 7.475 7.475 0.000) 10.572 5.161 ( 6.997 6.997 0.000) 9.895 6.642 ( -22.079 -22.079 0.000) 31.225 7.731 ( -4.702 -4.702 0.000) 6.650 8.031 ( -2.475 -2.475 0.000) 3.500 9.511 ( -11.968 -11.968 0.000) 16.926 9.868 ( -20.245 -20.245 0.000) 28.630 10.185 ( -29.644 -29.644 0.000) 41.923 12.284 ( -14.348 -14.348 0.000) 20.291 12.287 ( -12.751 -12.751 0.000) 18.033 13.364 ( 4.056 4.056 0.000) 5.735 15.651 ( 6.018 6.018 0.000) 8.511 16.636 ( 5.632 5.632 0.000) 7.965 17.103 ( 3.601 3.601 0.000) 5.092 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 0.614 2.355 0.000) 2.434 2.822 ( 3.076 3.313 0.000) 4.521 2.861 ( -0.287 1.771 0.000) 1.794 2.876 ( 2.602 10.247 0.000) 10.572 2.989 ( 2.339 2.637 0.000) 3.525 3.069 ( 7.096 12.736 0.000) 14.580 3.317 ( 0.172 8.120 0.000) 8.122 3.485 ( 0.732 3.324 0.000) 3.403 3.932 ( 4.010 12.355 0.000) 12.990 4.340 ( -2.108 -8.881 0.000) 9.128 5.224 ( 2.667 8.354 0.000) 8.770 5.265 ( 2.777 5.444 0.000) 6.111 6.333 ( -8.259 -30.687 0.000) 31.779 7.793 ( 7.341 -12.786 0.000) 14.744 8.052 ( 2.185 -16.288 0.000) 16.434 9.099 ( -20.316 4.653 0.000) 20.842 9.584 ( -7.625 -11.443 0.000) 13.751 9.896 ( -3.501 -40.614 0.000) 40.765 11.977 ( -8.865 -9.896 0.000) 13.286 12.187 ( -2.705 -22.729 0.000) 22.890 13.415 ( 1.198 4.285 0.000) 4.449 15.734 ( 2.151 6.926 0.000) 7.252 16.708 ( 1.739 5.067 0.000) 5.357 17.144 ( 0.850 4.435 0.000) 4.516 ======================= 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 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 0.836 0.836 0.000) 1.183 2.877 ( 2.004 2.004 0.000) 2.835 2.891 ( 0.610 0.610 0.000) 0.863 3.015 ( 3.211 3.211 0.000) 4.541 3.031 ( 1.522 1.522 0.000) 2.153 3.277 ( 6.602 6.602 0.000) 9.337 3.432 ( 2.885 2.885 0.000) 4.080 3.529 ( 1.121 1.121 0.000) 1.585 4.107 ( 4.832 4.832 0.000) 6.833 4.203 ( -4.233 -4.233 0.000) 5.986 5.338 ( 2.983 2.983 0.000) 4.219 5.346 ( 2.283 2.283 0.000) 3.229 5.890 ( -12.085 -12.085 0.000) 17.091 7.718 ( 2.190 2.190 0.000) 3.097 7.838 ( -5.327 -5.327 0.000) 7.534 9.150 ( -5.155 -5.155 0.000) 7.291 9.248 ( -14.505 -14.505 0.000) 20.513 9.473 ( -1.445 -1.445 0.000) 2.044 11.829 ( -6.681 -6.681 0.000) 9.449 11.840 ( -7.541 -7.541 0.000) 10.664 13.469 ( 1.263 1.263 0.000) 1.786 15.828 ( 2.403 2.403 0.000) 3.398 16.772 ( 1.523 1.523 0.000) 2.154 17.196 ( 1.155 1.155 0.000) 1.634 =================== 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 1982.099 1982.099 844.564 0.000 0.000 0.000 3/24336 20.0 526.979 526.979 77.453 0.000 -0.000 0.000 3/24336 30.0 253.013 253.013 25.706 0.000 -0.000 0.000 3/24336 40.0 157.926 157.926 14.844 0.000 -0.000 0.000 3/24336 50.0 113.126 113.126 10.540 0.000 -0.000 0.000 3/24336 60.0 87.229 87.229 8.166 0.000 -0.000 0.000 3/24336 70.0 70.227 70.227 6.617 0.000 -0.000 0.000 3/24336 80.0 58.199 58.199 5.521 0.000 -0.000 0.000 3/24336 90.0 49.297 49.297 4.708 0.000 -0.000 0.000 3/24336 100.0 42.510 42.510 4.087 0.000 -0.000 0.000 3/24336 110.0 37.216 37.216 3.601 0.000 -0.000 0.000 3/24336 120.0 33.007 33.007 3.213 0.000 -0.000 0.000 3/24336 130.0 29.604 29.604 2.898 0.000 -0.000 0.000 3/24336 140.0 26.812 26.812 2.638 0.000 -0.000 0.000 3/24336 150.0 24.488 24.488 2.421 0.000 -0.000 0.000 3/24336 160.0 22.530 22.530 2.237 0.000 -0.000 0.000 3/24336 170.0 20.861 20.861 2.079 0.000 -0.000 0.000 3/24336 180.0 19.423 19.423 1.943 0.000 -0.000 0.000 3/24336 190.0 18.174 18.174 1.824 0.000 -0.000 0.000 3/24336 200.0 17.078 17.078 1.719 0.000 -0.000 0.000 3/24336 210.0 16.110 16.110 1.626 0.000 -0.000 0.000 3/24336 220.0 15.248 15.248 1.543 0.000 -0.000 0.000 3/24336 230.0 14.477 14.477 1.468 0.000 -0.000 0.000 3/24336 240.0 13.782 13.782 1.400 0.000 -0.000 0.000 3/24336 250.0 13.153 13.153 1.339 0.000 -0.000 0.000 3/24336 260.0 12.580 12.580 1.283 0.000 -0.000 0.000 3/24336 270.0 12.057 12.057 1.232 0.000 -0.000 0.000 3/24336 280.0 11.577 11.577 1.184 0.000 -0.000 0.000 3/24336 290.0 11.136 11.136 1.141 0.000 -0.000 0.000 3/24336 300.0 10.727 10.727 1.100 0.000 -0.000 0.000 3/24336 310.0 10.349 10.349 1.063 0.000 -0.000 0.000 3/24336 320.0 9.997 9.997 1.028 0.000 -0.000 0.000 3/24336 330.0 9.668 9.668 0.995 0.000 -0.000 0.000 3/24336 340.0 9.362 9.362 0.964 0.000 -0.000 0.000 3/24336 350.0 9.075 9.075 0.936 0.000 -0.000 0.000 3/24336 360.0 8.805 8.805 0.909 0.000 -0.000 0.000 3/24336 370.0 8.551 8.551 0.883 0.000 -0.000 0.000 3/24336 380.0 8.312 8.312 0.859 0.000 -0.000 0.000 3/24336 390.0 8.086 8.086 0.836 0.000 -0.000 0.000 3/24336 400.0 7.873 7.873 0.815 0.000 -0.000 0.000 3/24336 410.0 7.671 7.671 0.794 0.000 -0.000 0.000 3/24336 420.0 7.479 7.479 0.775 0.000 -0.000 0.000 3/24336 430.0 7.297 7.297 0.756 0.000 -0.000 0.000 3/24336 440.0 7.123 7.123 0.739 0.000 -0.000 0.000 3/24336 450.0 6.958 6.958 0.722 0.000 -0.000 0.000 3/24336 460.0 6.800 6.800 0.706 0.000 -0.000 0.000 3/24336 470.0 6.650 6.650 0.690 0.000 -0.000 0.000 3/24336 480.0 6.506 6.506 0.676 0.000 -0.000 0.000 3/24336 490.0 6.368 6.368 0.662 0.000 -0.000 0.000 3/24336 500.0 6.237 6.237 0.648 0.000 -0.000 0.000 3/24336 510.0 6.110 6.110 0.635 0.000 -0.000 0.000 3/24336 520.0 5.989 5.989 0.623 0.000 -0.000 0.000 3/24336 530.0 5.872 5.872 0.611 0.000 -0.000 0.000 3/24336 540.0 5.760 5.760 0.599 0.000 -0.000 0.000 3/24336 550.0 5.653 5.653 0.588 0.000 -0.000 0.000 3/24336 560.0 5.549 5.549 0.578 0.000 -0.000 0.000 3/24336 570.0 5.449 5.449 0.567 0.000 -0.000 0.000 3/24336 580.0 5.353 5.353 0.558 0.000 -0.000 0.000 3/24336 590.0 5.260 5.260 0.548 0.000 -0.000 0.000 3/24336 600.0 5.170 5.170 0.539 0.000 -0.000 0.000 3/24336 610.0 5.083 5.083 0.530 0.000 -0.000 0.000 3/24336 620.0 5.000 5.000 0.521 0.000 -0.000 0.000 3/24336 630.0 4.919 4.919 0.513 0.000 -0.000 0.000 3/24336 640.0 4.840 4.840 0.505 0.000 -0.000 0.000 3/24336 650.0 4.764 4.764 0.497 0.000 -0.000 0.000 3/24336 660.0 4.691 4.691 0.489 0.000 -0.000 0.000 3/24336 670.0 4.619 4.619 0.482 0.000 -0.000 0.000 3/24336 680.0 4.550 4.550 0.475 0.000 -0.000 0.000 3/24336 690.0 4.483 4.483 0.468 0.000 -0.000 0.000 3/24336 700.0 4.418 4.418 0.461 0.000 -0.000 0.000 3/24336 710.0 4.355 4.355 0.455 0.000 -0.000 0.000 3/24336 720.0 4.294 4.294 0.448 0.000 -0.000 0.000 3/24336 730.0 4.234 4.234 0.442 0.000 -0.000 0.000 3/24336 740.0 4.176 4.176 0.436 0.000 -0.000 0.000 3/24336 750.0 4.119 4.119 0.430 0.000 -0.000 0.000 3/24336 760.0 4.064 4.064 0.425 0.000 -0.000 0.000 3/24336 770.0 4.011 4.011 0.419 0.000 -0.000 0.000 3/24336 780.0 3.959 3.959 0.414 0.000 -0.000 0.000 3/24336 790.0 3.908 3.908 0.408 0.000 -0.000 0.000 3/24336 800.0 3.859 3.859 0.403 0.000 -0.000 0.000 3/24336 810.0 3.810 3.810 0.398 0.000 -0.000 0.000 3/24336 820.0 3.763 3.763 0.393 0.000 -0.000 0.000 3/24336 830.0 3.718 3.718 0.389 0.000 -0.000 0.000 3/24336 840.0 3.673 3.673 0.384 0.000 -0.000 0.000 3/24336 850.0 3.629 3.629 0.379 0.000 -0.000 0.000 3/24336 860.0 3.587 3.587 0.375 0.000 -0.000 0.000 3/24336 870.0 3.545 3.545 0.371 0.000 -0.000 0.000 3/24336 880.0 3.504 3.504 0.366 0.000 -0.000 0.000 3/24336 890.0 3.464 3.464 0.362 0.000 -0.000 0.000 3/24336 900.0 3.426 3.426 0.358 0.000 -0.000 0.000 3/24336 910.0 3.388 3.388 0.354 0.000 -0.000 0.000 3/24336 920.0 3.350 3.350 0.350 0.000 -0.000 0.000 3/24336 930.0 3.314 3.314 0.347 0.000 -0.000 0.000 3/24336 940.0 3.279 3.279 0.343 0.000 -0.000 0.000 3/24336 950.0 3.244 3.244 0.339 0.000 -0.000 0.000 3/24336 960.0 3.210 3.210 0.336 0.000 -0.000 0.000 3/24336 970.0 3.176 3.176 0.332 0.000 -0.000 0.000 3/24336 980.0 3.144 3.144 0.329 0.000 -0.000 0.000 3/24336 990.0 3.112 3.112 0.326 0.000 -0.000 0.000 3/24336 1000.0 3.080 3.080 0.322 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 2026-01-08 10:46:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|