----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:55:48]------------------------- 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/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.015391980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.015391980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.694469270000001 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 *3 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 *5 Se 0.50000000000000 0.00000000000000 0.83102391173992 78.960 6 Se 0.00000000000000 0.50000000000000 0.16897608826008 78.960 *7 Sr 0.00000000000000 0.50000000000000 0.66329075948031 87.620 8 Sr 0.50000000000000 0.00000000000000 0.33670924051969 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.015391980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.015391980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.694469270000001 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 2 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 2 *3 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 3 4 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 4 *5 Se 0.50000000000000 0.00000000000000 0.83102391173992 78.960 > 5 6 Se 0.00000000000000 0.50000000000000 0.16897608826008 78.960 > 6 *7 Sr 0.00000000000000 0.50000000000000 0.66329075948031 87.620 > 7 8 Sr 0.50000000000000 0.00000000000000 0.33670924051969 87.620 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.046175940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.046175940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.388938540000002 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.25000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.25000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.25000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.25000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.25000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.25000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.25000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.25000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.75000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.75000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.75000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.75000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.75000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.75000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.75000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.75000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.25000000000000 18.998 > 2 20 F 0.50000000000000 0.16666666666667 0.25000000000000 18.998 > 2 21 F 0.83333333333333 0.16666666666667 0.25000000000000 18.998 > 2 22 F 0.16666666666667 0.50000000000000 0.25000000000000 18.998 > 2 23 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 2 24 F 0.83333333333333 0.50000000000000 0.25000000000000 18.998 > 2 25 F 0.16666666666667 0.83333333333333 0.25000000000000 18.998 > 2 26 F 0.50000000000000 0.83333333333333 0.25000000000000 18.998 > 2 27 F 0.83333333333333 0.83333333333333 0.25000000000000 18.998 > 2 28 F 0.16666666666667 0.16666666666667 0.75000000000000 18.998 > 2 29 F 0.50000000000000 0.16666666666667 0.75000000000000 18.998 > 2 30 F 0.83333333333333 0.16666666666667 0.75000000000000 18.998 > 2 31 F 0.16666666666667 0.50000000000000 0.75000000000000 18.998 > 2 32 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 2 33 F 0.83333333333333 0.50000000000000 0.75000000000000 18.998 > 2 34 F 0.16666666666667 0.83333333333333 0.75000000000000 18.998 > 2 35 F 0.50000000000000 0.83333333333333 0.75000000000000 18.998 > 2 36 F 0.83333333333333 0.83333333333333 0.75000000000000 18.998 > 2 *37 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 3 38 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 3 39 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 3 40 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 3 41 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 3 42 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 3 43 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 3 44 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 3 45 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 3 46 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 3 47 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 3 48 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 3 49 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 3 50 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 3 51 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 3 52 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 3 53 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 3 54 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 3 55 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 4 56 Cu 0.33333333333333 0.00000000000000 0.00000000000000 63.546 > 4 57 Cu 0.66666666666667 0.00000000000000 0.00000000000000 63.546 > 4 58 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 4 59 Cu 0.33333333333333 0.33333333333333 0.00000000000000 63.546 > 4 60 Cu 0.66666666666667 0.33333333333333 0.00000000000000 63.546 > 4 61 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 4 62 Cu 0.33333333333333 0.66666666666667 0.00000000000000 63.546 > 4 63 Cu 0.66666666666667 0.66666666666667 0.00000000000000 63.546 > 4 64 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 4 65 Cu 0.33333333333333 0.00000000000000 0.50000000000000 63.546 > 4 66 Cu 0.66666666666667 0.00000000000000 0.50000000000000 63.546 > 4 67 Cu 0.00000000000000 0.33333333333333 0.50000000000000 63.546 > 4 68 Cu 0.33333333333333 0.33333333333333 0.50000000000000 63.546 > 4 69 Cu 0.66666666666667 0.33333333333333 0.50000000000000 63.546 > 4 70 Cu 0.00000000000000 0.66666666666667 0.50000000000000 63.546 > 4 71 Cu 0.33333333333333 0.66666666666667 0.50000000000000 63.546 > 4 72 Cu 0.66666666666667 0.66666666666667 0.50000000000000 63.546 > 4 *73 Se 0.16666666666667 0.00000000000000 0.41551195586996 78.960 > 5 74 Se 0.50000000000000 0.00000000000000 0.41551195586996 78.960 > 5 75 Se 0.83333333333333 0.00000000000000 0.41551195586996 78.960 > 5 76 Se 0.16666666666667 0.33333333333333 0.41551195586996 78.960 > 5 77 Se 0.50000000000000 0.33333333333333 0.41551195586996 78.960 > 5 78 Se 0.83333333333333 0.33333333333333 0.41551195586996 78.960 > 5 79 Se 0.16666666666667 0.66666666666667 0.41551195586996 78.960 > 5 80 Se 0.50000000000000 0.66666666666667 0.41551195586996 78.960 > 5 81 Se 0.83333333333333 0.66666666666667 0.41551195586996 78.960 > 5 82 Se 0.16666666666667 0.00000000000000 0.91551195586996 78.960 > 5 83 Se 0.50000000000000 0.00000000000000 0.91551195586996 78.960 > 5 84 Se 0.83333333333333 0.00000000000000 0.91551195586996 78.960 > 5 85 Se 0.16666666666667 0.33333333333333 0.91551195586996 78.960 > 5 86 Se 0.50000000000000 0.33333333333333 0.91551195586996 78.960 > 5 87 Se 0.83333333333333 0.33333333333333 0.91551195586996 78.960 > 5 88 Se 0.16666666666667 0.66666666666667 0.91551195586996 78.960 > 5 89 Se 0.50000000000000 0.66666666666667 0.91551195586996 78.960 > 5 90 Se 0.83333333333333 0.66666666666667 0.91551195586996 78.960 > 5 91 Se 0.00000000000000 0.16666666666667 0.08448804413004 78.960 > 6 92 Se 0.33333333333333 0.16666666666667 0.08448804413004 78.960 > 6 93 Se 0.66666666666667 0.16666666666667 0.08448804413004 78.960 > 6 94 Se 0.00000000000000 0.50000000000000 0.08448804413004 78.960 > 6 95 Se 0.33333333333333 0.50000000000000 0.08448804413004 78.960 > 6 96 Se 0.66666666666667 0.50000000000000 0.08448804413004 78.960 > 6 97 Se 0.00000000000000 0.83333333333333 0.08448804413004 78.960 > 6 98 Se 0.33333333333333 0.83333333333333 0.08448804413004 78.960 > 6 99 Se 0.66666666666667 0.83333333333333 0.08448804413004 78.960 > 6 100 Se 0.00000000000000 0.16666666666667 0.58448804413004 78.960 > 6 101 Se 0.33333333333333 0.16666666666667 0.58448804413004 78.960 > 6 102 Se 0.66666666666667 0.16666666666667 0.58448804413004 78.960 > 6 103 Se 0.00000000000000 0.50000000000000 0.58448804413004 78.960 > 6 104 Se 0.33333333333333 0.50000000000000 0.58448804413004 78.960 > 6 105 Se 0.66666666666667 0.50000000000000 0.58448804413004 78.960 > 6 106 Se 0.00000000000000 0.83333333333333 0.58448804413004 78.960 > 6 107 Se 0.33333333333333 0.83333333333333 0.58448804413004 78.960 > 6 108 Se 0.66666666666667 0.83333333333333 0.58448804413004 78.960 > 6 *109 Sr 0.00000000000000 0.16666666666667 0.33164537974015 87.620 > 7 110 Sr 0.33333333333333 0.16666666666667 0.33164537974015 87.620 > 7 111 Sr 0.66666666666667 0.16666666666667 0.33164537974015 87.620 > 7 112 Sr 0.00000000000000 0.50000000000000 0.33164537974015 87.620 > 7 113 Sr 0.33333333333333 0.50000000000000 0.33164537974015 87.620 > 7 114 Sr 0.66666666666667 0.50000000000000 0.33164537974015 87.620 > 7 115 Sr 0.00000000000000 0.83333333333333 0.33164537974015 87.620 > 7 116 Sr 0.33333333333333 0.83333333333333 0.33164537974015 87.620 > 7 117 Sr 0.66666666666667 0.83333333333333 0.33164537974015 87.620 > 7 118 Sr 0.00000000000000 0.16666666666667 0.83164537974015 87.620 > 7 119 Sr 0.33333333333333 0.16666666666667 0.83164537974015 87.620 > 7 120 Sr 0.66666666666667 0.16666666666667 0.83164537974015 87.620 > 7 121 Sr 0.00000000000000 0.50000000000000 0.83164537974015 87.620 > 7 122 Sr 0.33333333333333 0.50000000000000 0.83164537974015 87.620 > 7 123 Sr 0.66666666666667 0.50000000000000 0.83164537974015 87.620 > 7 124 Sr 0.00000000000000 0.83333333333333 0.83164537974015 87.620 > 7 125 Sr 0.33333333333333 0.83333333333333 0.83164537974015 87.620 > 7 126 Sr 0.66666666666667 0.83333333333333 0.83164537974015 87.620 > 7 127 Sr 0.16666666666667 0.00000000000000 0.16835462025985 87.620 > 8 128 Sr 0.50000000000000 0.00000000000000 0.16835462025985 87.620 > 8 129 Sr 0.83333333333333 0.00000000000000 0.16835462025985 87.620 > 8 130 Sr 0.16666666666667 0.33333333333333 0.16835462025985 87.620 > 8 131 Sr 0.50000000000000 0.33333333333333 0.16835462025985 87.620 > 8 132 Sr 0.83333333333333 0.33333333333333 0.16835462025985 87.620 > 8 133 Sr 0.16666666666667 0.66666666666667 0.16835462025985 87.620 > 8 134 Sr 0.50000000000000 0.66666666666667 0.16835462025985 87.620 > 8 135 Sr 0.83333333333333 0.66666666666667 0.16835462025985 87.620 > 8 136 Sr 0.16666666666667 0.00000000000000 0.66835462025985 87.620 > 8 137 Sr 0.50000000000000 0.00000000000000 0.66835462025985 87.620 > 8 138 Sr 0.83333333333333 0.00000000000000 0.66835462025985 87.620 > 8 139 Sr 0.16666666666667 0.33333333333333 0.66835462025985 87.620 > 8 140 Sr 0.50000000000000 0.33333333333333 0.66835462025985 87.620 > 8 141 Sr 0.83333333333333 0.33333333333333 0.66835462025985 87.620 > 8 142 Sr 0.16666666666667 0.66666666666667 0.66835462025985 87.620 > 8 143 Sr 0.50000000000000 0.66666666666667 0.66835462025985 87.620 > 8 144 Sr 0.83333333333333 0.66666666666667 0.66835462025985 87.620 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7726408 0.0000000 0.0000000 0.0000000 7.7726408 0.0000000 0.0000000 0.0000000 4.6311338 -------------------------- Born effective charges -------------------------- 1 F -1.3441357 0.0000000 0.0000000 0.0000000 -1.3441357 0.0000000 0.0000000 0.0000000 -2.3726314 2 F -1.3441357 0.0000000 0.0000000 0.0000000 -1.3441357 0.0000000 0.0000000 0.0000000 -2.3726314 3 Cu 1.2661747 0.0000000 0.0000000 0.0000000 1.2661747 0.0000000 0.0000000 0.0000000 0.3362134 4 Cu 1.2661747 0.0000000 0.0000000 0.0000000 1.2661747 0.0000000 0.0000000 0.0000000 0.3362134 5 Se -2.6332681 0.0000000 0.0000000 0.0000000 -2.6332681 0.0000000 0.0000000 0.0000000 -1.2352333 6 Se -2.6332681 0.0000000 0.0000000 0.0000000 -2.6332681 0.0000000 0.0000000 0.0000000 -1.2352333 7 Sr 2.7112291 0.0000000 0.0000000 0.0000000 2.7112291 0.0000000 0.0000000 0.0000000 3.2716513 8 Sr 2.7112291 0.0000000 0.0000000 0.0000000 2.7112291 0.0000000 0.0000000 0.0000000 3.2716513 ---------------------------------------------------------------------------- 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: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (428, 420), data: False |-- (40, 40), data: True |-- (100, 96), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.346 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.360 --------------------------------- 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: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (428, 420), data: False |-- (40, 40), data: True |-- (100, 96), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:55:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:55:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.015391980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.015391980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.694469270000001 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 3 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 5 Se 0.50000000000000 0.00000000000000 0.83102391173992 78.960 6 Se 0.00000000000000 0.50000000000000 0.16897608826008 78.960 7 Sr 0.00000000000000 0.50000000000000 0.66329075948031 87.620 8 Sr 0.50000000000000 0.00000000000000 0.33670924051969 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.046175940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.046175940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.388938540000002 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.25000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.25000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.25000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.25000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.25000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.25000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.25000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.25000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.75000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.75000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.75000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.75000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.75000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.75000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.75000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.75000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.25000000000000 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.25000000000000 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.25000000000000 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.25000000000000 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.25000000000000 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.25000000000000 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.25000000000000 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.25000000000000 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.75000000000000 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.75000000000000 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.75000000000000 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.75000000000000 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.75000000000000 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.75000000000000 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.75000000000000 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.75000000000000 18.998 > 19 37 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 37 38 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 37 39 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 37 40 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 37 41 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 37 42 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 37 43 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 37 44 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 37 45 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 37 46 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 37 47 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 37 48 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 37 49 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 37 50 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 37 51 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 37 52 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 37 53 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 37 54 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 37 55 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 55 56 Cu 0.33333333333333 0.00000000000000 0.00000000000000 63.546 > 55 57 Cu 0.66666666666667 0.00000000000000 0.00000000000000 63.546 > 55 58 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 55 59 Cu 0.33333333333333 0.33333333333333 0.00000000000000 63.546 > 55 60 Cu 0.66666666666667 0.33333333333333 0.00000000000000 63.546 > 55 61 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 55 62 Cu 0.33333333333333 0.66666666666667 0.00000000000000 63.546 > 55 63 Cu 0.66666666666667 0.66666666666667 0.00000000000000 63.546 > 55 64 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 55 65 Cu 0.33333333333333 0.00000000000000 0.50000000000000 63.546 > 55 66 Cu 0.66666666666667 0.00000000000000 0.50000000000000 63.546 > 55 67 Cu 0.00000000000000 0.33333333333333 0.50000000000000 63.546 > 55 68 Cu 0.33333333333333 0.33333333333333 0.50000000000000 63.546 > 55 69 Cu 0.66666666666667 0.33333333333333 0.50000000000000 63.546 > 55 70 Cu 0.00000000000000 0.66666666666667 0.50000000000000 63.546 > 55 71 Cu 0.33333333333333 0.66666666666667 0.50000000000000 63.546 > 55 72 Cu 0.66666666666667 0.66666666666667 0.50000000000000 63.546 > 55 73 Se 0.16666666666667 0.00000000000000 0.41551195586996 78.960 > 73 74 Se 0.50000000000000 0.00000000000000 0.41551195586996 78.960 > 73 75 Se 0.83333333333333 0.00000000000000 0.41551195586996 78.960 > 73 76 Se 0.16666666666667 0.33333333333333 0.41551195586996 78.960 > 73 77 Se 0.50000000000000 0.33333333333333 0.41551195586996 78.960 > 73 78 Se 0.83333333333333 0.33333333333333 0.41551195586996 78.960 > 73 79 Se 0.16666666666667 0.66666666666667 0.41551195586996 78.960 > 73 80 Se 0.50000000000000 0.66666666666667 0.41551195586996 78.960 > 73 81 Se 0.83333333333333 0.66666666666667 0.41551195586996 78.960 > 73 82 Se 0.16666666666667 0.00000000000000 0.91551195586996 78.960 > 73 83 Se 0.50000000000000 0.00000000000000 0.91551195586996 78.960 > 73 84 Se 0.83333333333333 0.00000000000000 0.91551195586996 78.960 > 73 85 Se 0.16666666666667 0.33333333333333 0.91551195586996 78.960 > 73 86 Se 0.50000000000000 0.33333333333333 0.91551195586996 78.960 > 73 87 Se 0.83333333333333 0.33333333333333 0.91551195586996 78.960 > 73 88 Se 0.16666666666667 0.66666666666667 0.91551195586996 78.960 > 73 89 Se 0.50000000000000 0.66666666666667 0.91551195586996 78.960 > 73 90 Se 0.83333333333333 0.66666666666667 0.91551195586996 78.960 > 73 91 Se 0.00000000000000 0.16666666666667 0.08448804413004 78.960 > 91 92 Se 0.33333333333333 0.16666666666667 0.08448804413004 78.960 > 91 93 Se 0.66666666666667 0.16666666666667 0.08448804413004 78.960 > 91 94 Se 0.00000000000000 0.50000000000000 0.08448804413004 78.960 > 91 95 Se 0.33333333333333 0.50000000000000 0.08448804413004 78.960 > 91 96 Se 0.66666666666667 0.50000000000000 0.08448804413004 78.960 > 91 97 Se 0.00000000000000 0.83333333333333 0.08448804413004 78.960 > 91 98 Se 0.33333333333333 0.83333333333333 0.08448804413004 78.960 > 91 99 Se 0.66666666666667 0.83333333333333 0.08448804413004 78.960 > 91 100 Se 0.00000000000000 0.16666666666667 0.58448804413004 78.960 > 91 101 Se 0.33333333333333 0.16666666666667 0.58448804413004 78.960 > 91 102 Se 0.66666666666667 0.16666666666667 0.58448804413004 78.960 > 91 103 Se 0.00000000000000 0.50000000000000 0.58448804413004 78.960 > 91 104 Se 0.33333333333333 0.50000000000000 0.58448804413004 78.960 > 91 105 Se 0.66666666666667 0.50000000000000 0.58448804413004 78.960 > 91 106 Se 0.00000000000000 0.83333333333333 0.58448804413004 78.960 > 91 107 Se 0.33333333333333 0.83333333333333 0.58448804413004 78.960 > 91 108 Se 0.66666666666667 0.83333333333333 0.58448804413004 78.960 > 91 109 Sr 0.00000000000000 0.16666666666667 0.33164537974015 87.620 > 109 110 Sr 0.33333333333333 0.16666666666667 0.33164537974015 87.620 > 109 111 Sr 0.66666666666667 0.16666666666667 0.33164537974015 87.620 > 109 112 Sr 0.00000000000000 0.50000000000000 0.33164537974015 87.620 > 109 113 Sr 0.33333333333333 0.50000000000000 0.33164537974015 87.620 > 109 114 Sr 0.66666666666667 0.50000000000000 0.33164537974015 87.620 > 109 115 Sr 0.00000000000000 0.83333333333333 0.33164537974015 87.620 > 109 116 Sr 0.33333333333333 0.83333333333333 0.33164537974015 87.620 > 109 117 Sr 0.66666666666667 0.83333333333333 0.33164537974015 87.620 > 109 118 Sr 0.00000000000000 0.16666666666667 0.83164537974015 87.620 > 109 119 Sr 0.33333333333333 0.16666666666667 0.83164537974015 87.620 > 109 120 Sr 0.66666666666667 0.16666666666667 0.83164537974015 87.620 > 109 121 Sr 0.00000000000000 0.50000000000000 0.83164537974015 87.620 > 109 122 Sr 0.33333333333333 0.50000000000000 0.83164537974015 87.620 > 109 123 Sr 0.66666666666667 0.50000000000000 0.83164537974015 87.620 > 109 124 Sr 0.00000000000000 0.83333333333333 0.83164537974015 87.620 > 109 125 Sr 0.33333333333333 0.83333333333333 0.83164537974015 87.620 > 109 126 Sr 0.66666666666667 0.83333333333333 0.83164537974015 87.620 > 109 127 Sr 0.16666666666667 0.00000000000000 0.16835462025985 87.620 > 127 128 Sr 0.50000000000000 0.00000000000000 0.16835462025985 87.620 > 127 129 Sr 0.83333333333333 0.00000000000000 0.16835462025985 87.620 > 127 130 Sr 0.16666666666667 0.33333333333333 0.16835462025985 87.620 > 127 131 Sr 0.50000000000000 0.33333333333333 0.16835462025985 87.620 > 127 132 Sr 0.83333333333333 0.33333333333333 0.16835462025985 87.620 > 127 133 Sr 0.16666666666667 0.66666666666667 0.16835462025985 87.620 > 127 134 Sr 0.50000000000000 0.66666666666667 0.16835462025985 87.620 > 127 135 Sr 0.83333333333333 0.66666666666667 0.16835462025985 87.620 > 127 136 Sr 0.16666666666667 0.00000000000000 0.66835462025985 87.620 > 127 137 Sr 0.50000000000000 0.00000000000000 0.66835462025985 87.620 > 127 138 Sr 0.83333333333333 0.00000000000000 0.66835462025985 87.620 > 127 139 Sr 0.16666666666667 0.33333333333333 0.66835462025985 87.620 > 127 140 Sr 0.50000000000000 0.33333333333333 0.66835462025985 87.620 > 127 141 Sr 0.83333333333333 0.33333333333333 0.66835462025985 87.620 > 127 142 Sr 0.16666666666667 0.66666666666667 0.66835462025985 87.620 > 127 143 Sr 0.50000000000000 0.66666666666667 0.66835462025985 87.620 > 127 144 Sr 0.83333333333333 0.66666666666667 0.66835462025985 87.620 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7726408 0.0000000 0.0000000 0.0000000 7.7726408 0.0000000 0.0000000 0.0000000 4.6311338 -------------------------- Born effective charges -------------------------- 1 F -1.3441357 0.0000000 0.0000000 0.0000000 -1.3441357 0.0000000 0.0000000 0.0000000 -2.3726314 2 F -1.3441357 0.0000000 0.0000000 0.0000000 -1.3441357 0.0000000 0.0000000 0.0000000 -2.3726314 3 Cu 1.2661747 0.0000000 0.0000000 0.0000000 1.2661747 0.0000000 0.0000000 0.0000000 0.3362134 4 Cu 1.2661747 0.0000000 0.0000000 0.0000000 1.2661747 0.0000000 0.0000000 0.0000000 0.3362134 5 Se -2.6332681 0.0000000 0.0000000 0.0000000 -2.6332681 0.0000000 0.0000000 0.0000000 -1.2352333 6 Se -2.6332681 0.0000000 0.0000000 0.0000000 -2.6332681 0.0000000 0.0000000 0.0000000 -1.2352333 7 Sr 2.7112291 0.0000000 0.0000000 0.0000000 2.7112291 0.0000000 0.0000000 0.0000000 3.2716513 8 Sr 2.7112291 0.0000000 0.0000000 0.0000000 2.7112291 0.0000000 0.0000000 0.0000000 3.2716513 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (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 04:56:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:56:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.015391980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.015391980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.694469270000001 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 3 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 5 Se 0.50000000000000 0.00000000000000 0.83102391173992 78.960 6 Se 0.00000000000000 0.50000000000000 0.16897608826008 78.960 7 Sr 0.00000000000000 0.50000000000000 0.66329075948031 87.620 8 Sr 0.50000000000000 0.00000000000000 0.33670924051969 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.046175940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.046175940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.388938540000002 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.25000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.25000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.25000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.25000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.25000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.25000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.25000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.25000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.75000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.75000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.75000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.75000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.75000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.75000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.75000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.75000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.25000000000000 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.25000000000000 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.25000000000000 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.25000000000000 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.25000000000000 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.25000000000000 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.25000000000000 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.25000000000000 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.75000000000000 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.75000000000000 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.75000000000000 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.75000000000000 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.75000000000000 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.75000000000000 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.75000000000000 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.75000000000000 18.998 > 19 37 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 37 38 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 37 39 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 37 40 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 37 41 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 37 42 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 37 43 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 37 44 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 37 45 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 37 46 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 37 47 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 37 48 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 37 49 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 37 50 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 37 51 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 37 52 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 37 53 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 37 54 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 37 55 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 55 56 Cu 0.33333333333333 0.00000000000000 0.00000000000000 63.546 > 55 57 Cu 0.66666666666667 0.00000000000000 0.00000000000000 63.546 > 55 58 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 55 59 Cu 0.33333333333333 0.33333333333333 0.00000000000000 63.546 > 55 60 Cu 0.66666666666667 0.33333333333333 0.00000000000000 63.546 > 55 61 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 55 62 Cu 0.33333333333333 0.66666666666667 0.00000000000000 63.546 > 55 63 Cu 0.66666666666667 0.66666666666667 0.00000000000000 63.546 > 55 64 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 55 65 Cu 0.33333333333333 0.00000000000000 0.50000000000000 63.546 > 55 66 Cu 0.66666666666667 0.00000000000000 0.50000000000000 63.546 > 55 67 Cu 0.00000000000000 0.33333333333333 0.50000000000000 63.546 > 55 68 Cu 0.33333333333333 0.33333333333333 0.50000000000000 63.546 > 55 69 Cu 0.66666666666667 0.33333333333333 0.50000000000000 63.546 > 55 70 Cu 0.00000000000000 0.66666666666667 0.50000000000000 63.546 > 55 71 Cu 0.33333333333333 0.66666666666667 0.50000000000000 63.546 > 55 72 Cu 0.66666666666667 0.66666666666667 0.50000000000000 63.546 > 55 73 Se 0.16666666666667 0.00000000000000 0.41551195586996 78.960 > 73 74 Se 0.50000000000000 0.00000000000000 0.41551195586996 78.960 > 73 75 Se 0.83333333333333 0.00000000000000 0.41551195586996 78.960 > 73 76 Se 0.16666666666667 0.33333333333333 0.41551195586996 78.960 > 73 77 Se 0.50000000000000 0.33333333333333 0.41551195586996 78.960 > 73 78 Se 0.83333333333333 0.33333333333333 0.41551195586996 78.960 > 73 79 Se 0.16666666666667 0.66666666666667 0.41551195586996 78.960 > 73 80 Se 0.50000000000000 0.66666666666667 0.41551195586996 78.960 > 73 81 Se 0.83333333333333 0.66666666666667 0.41551195586996 78.960 > 73 82 Se 0.16666666666667 0.00000000000000 0.91551195586996 78.960 > 73 83 Se 0.50000000000000 0.00000000000000 0.91551195586996 78.960 > 73 84 Se 0.83333333333333 0.00000000000000 0.91551195586996 78.960 > 73 85 Se 0.16666666666667 0.33333333333333 0.91551195586996 78.960 > 73 86 Se 0.50000000000000 0.33333333333333 0.91551195586996 78.960 > 73 87 Se 0.83333333333333 0.33333333333333 0.91551195586996 78.960 > 73 88 Se 0.16666666666667 0.66666666666667 0.91551195586996 78.960 > 73 89 Se 0.50000000000000 0.66666666666667 0.91551195586996 78.960 > 73 90 Se 0.83333333333333 0.66666666666667 0.91551195586996 78.960 > 73 91 Se 0.00000000000000 0.16666666666667 0.08448804413004 78.960 > 91 92 Se 0.33333333333333 0.16666666666667 0.08448804413004 78.960 > 91 93 Se 0.66666666666667 0.16666666666667 0.08448804413004 78.960 > 91 94 Se 0.00000000000000 0.50000000000000 0.08448804413004 78.960 > 91 95 Se 0.33333333333333 0.50000000000000 0.08448804413004 78.960 > 91 96 Se 0.66666666666667 0.50000000000000 0.08448804413004 78.960 > 91 97 Se 0.00000000000000 0.83333333333333 0.08448804413004 78.960 > 91 98 Se 0.33333333333333 0.83333333333333 0.08448804413004 78.960 > 91 99 Se 0.66666666666667 0.83333333333333 0.08448804413004 78.960 > 91 100 Se 0.00000000000000 0.16666666666667 0.58448804413004 78.960 > 91 101 Se 0.33333333333333 0.16666666666667 0.58448804413004 78.960 > 91 102 Se 0.66666666666667 0.16666666666667 0.58448804413004 78.960 > 91 103 Se 0.00000000000000 0.50000000000000 0.58448804413004 78.960 > 91 104 Se 0.33333333333333 0.50000000000000 0.58448804413004 78.960 > 91 105 Se 0.66666666666667 0.50000000000000 0.58448804413004 78.960 > 91 106 Se 0.00000000000000 0.83333333333333 0.58448804413004 78.960 > 91 107 Se 0.33333333333333 0.83333333333333 0.58448804413004 78.960 > 91 108 Se 0.66666666666667 0.83333333333333 0.58448804413004 78.960 > 91 109 Sr 0.00000000000000 0.16666666666667 0.33164537974015 87.620 > 109 110 Sr 0.33333333333333 0.16666666666667 0.33164537974015 87.620 > 109 111 Sr 0.66666666666667 0.16666666666667 0.33164537974015 87.620 > 109 112 Sr 0.00000000000000 0.50000000000000 0.33164537974015 87.620 > 109 113 Sr 0.33333333333333 0.50000000000000 0.33164537974015 87.620 > 109 114 Sr 0.66666666666667 0.50000000000000 0.33164537974015 87.620 > 109 115 Sr 0.00000000000000 0.83333333333333 0.33164537974015 87.620 > 109 116 Sr 0.33333333333333 0.83333333333333 0.33164537974015 87.620 > 109 117 Sr 0.66666666666667 0.83333333333333 0.33164537974015 87.620 > 109 118 Sr 0.00000000000000 0.16666666666667 0.83164537974015 87.620 > 109 119 Sr 0.33333333333333 0.16666666666667 0.83164537974015 87.620 > 109 120 Sr 0.66666666666667 0.16666666666667 0.83164537974015 87.620 > 109 121 Sr 0.00000000000000 0.50000000000000 0.83164537974015 87.620 > 109 122 Sr 0.33333333333333 0.50000000000000 0.83164537974015 87.620 > 109 123 Sr 0.66666666666667 0.50000000000000 0.83164537974015 87.620 > 109 124 Sr 0.00000000000000 0.83333333333333 0.83164537974015 87.620 > 109 125 Sr 0.33333333333333 0.83333333333333 0.83164537974015 87.620 > 109 126 Sr 0.66666666666667 0.83333333333333 0.83164537974015 87.620 > 109 127 Sr 0.16666666666667 0.00000000000000 0.16835462025985 87.620 > 127 128 Sr 0.50000000000000 0.00000000000000 0.16835462025985 87.620 > 127 129 Sr 0.83333333333333 0.00000000000000 0.16835462025985 87.620 > 127 130 Sr 0.16666666666667 0.33333333333333 0.16835462025985 87.620 > 127 131 Sr 0.50000000000000 0.33333333333333 0.16835462025985 87.620 > 127 132 Sr 0.83333333333333 0.33333333333333 0.16835462025985 87.620 > 127 133 Sr 0.16666666666667 0.66666666666667 0.16835462025985 87.620 > 127 134 Sr 0.50000000000000 0.66666666666667 0.16835462025985 87.620 > 127 135 Sr 0.83333333333333 0.66666666666667 0.16835462025985 87.620 > 127 136 Sr 0.16666666666667 0.00000000000000 0.66835462025985 87.620 > 127 137 Sr 0.50000000000000 0.00000000000000 0.66835462025985 87.620 > 127 138 Sr 0.83333333333333 0.00000000000000 0.66835462025985 87.620 > 127 139 Sr 0.16666666666667 0.33333333333333 0.66835462025985 87.620 > 127 140 Sr 0.50000000000000 0.33333333333333 0.66835462025985 87.620 > 127 141 Sr 0.83333333333333 0.33333333333333 0.66835462025985 87.620 > 127 142 Sr 0.16666666666667 0.66666666666667 0.66835462025985 87.620 > 127 143 Sr 0.50000000000000 0.66666666666667 0.66835462025985 87.620 > 127 144 Sr 0.83333333333333 0.66666666666667 0.66835462025985 87.620 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7726408 0.0000000 0.0000000 0.0000000 7.7726408 0.0000000 0.0000000 0.0000000 4.6311338 -------------------------- Born effective charges -------------------------- 1 F -1.3441357 0.0000000 0.0000000 0.0000000 -1.3441357 0.0000000 0.0000000 0.0000000 -2.3726314 2 F -1.3441357 0.0000000 0.0000000 0.0000000 -1.3441357 0.0000000 0.0000000 0.0000000 -2.3726314 3 Cu 1.2661747 0.0000000 0.0000000 0.0000000 1.2661747 0.0000000 0.0000000 0.0000000 0.3362134 4 Cu 1.2661747 0.0000000 0.0000000 0.0000000 1.2661747 0.0000000 0.0000000 0.0000000 0.3362134 5 Se -2.6332681 0.0000000 0.0000000 0.0000000 -2.6332681 0.0000000 0.0000000 0.0000000 -1.2352333 6 Se -2.6332681 0.0000000 0.0000000 0.0000000 -2.6332681 0.0000000 0.0000000 0.0000000 -1.2352333 7 Sr 2.7112291 0.0000000 0.0000000 0.0000000 2.7112291 0.0000000 0.0000000 0.0000000 3.2716513 8 Sr 2.7112291 0.0000000 0.0000000 0.0000000 2.7112291 0.0000000 0.0000000 0.0000000 3.2716513 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 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: 0.80, Number of G-points: 305, Lambda: 0.22 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: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 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 1.491 ( 0.000 -0.000 0.000) 0.000 1.491 ( -0.000 0.000 0.000) 0.000 2.373 ( 0.000 -0.000 0.000) 0.000 2.373 ( 0.000 -0.000 0.000) 0.000 2.996 ( -0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.439 ( -0.000 -0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 -0.000 0.000) 0.000 3.955 ( -0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 -0.000) 0.000 5.729 ( -0.000 0.000 0.000) 0.000 6.932 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 -0.000 -0.000) 0.000 8.775 ( 0.000 0.000 0.000) 0.000 9.164 ( 0.000 -0.000 0.000) 0.000 9.164 ( -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: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 19.731 0.000 0.000) 19.731 0.516 ( 24.973 0.000 0.000) 24.973 0.970 ( 44.728 0.000 0.000) 44.728 1.501 ( 0.956 0.000 0.000) 0.956 1.649 ( 13.720 0.000 0.000) 13.720 2.376 ( 0.621 0.000 0.000) 0.621 2.396 ( 2.237 0.000 0.000) 2.237 2.876 ( -9.227 0.000 0.000) 9.227 3.304 ( -2.903 0.000 0.000) 2.903 3.429 ( -1.047 0.000 0.000) 1.047 3.629 ( 15.536 0.000 0.000) 15.536 3.973 ( 1.708 0.000 0.000) 1.708 4.503 ( 0.413 0.000 0.000) 0.413 4.754 ( -1.606 0.000 0.000) 1.606 4.922 ( 6.731 0.000 0.000) 6.731 5.129 ( -2.297 0.000 0.000) 2.297 5.199 ( 4.287 0.000 0.000) 4.287 5.643 ( -7.571 0.000 0.000) 7.571 6.926 ( -0.326 0.000 0.000) 0.326 7.056 ( 3.640 0.000 0.000) 3.640 8.169 ( 5.721 0.000 0.000) 5.721 8.642 ( -11.140 0.000 0.000) 11.140 9.131 ( -3.171 0.000 0.000) 3.171 9.182 ( 0.822 0.000 0.000) 0.822 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 17.314 0.000 0.000) 17.314 1.036 ( 25.112 0.000 0.000) 25.112 1.529 ( 1.661 0.000 0.000) 1.661 1.767 ( 27.479 0.000 0.000) 27.479 1.978 ( 16.172 0.000 0.000) 16.172 2.464 ( 11.883 0.000 0.000) 11.883 2.466 ( 4.472 0.000 0.000) 4.472 2.664 ( -10.728 0.000 0.000) 10.728 3.221 ( -4.923 0.000 0.000) 4.923 3.396 ( -2.083 0.000 0.000) 2.083 4.011 ( 20.215 0.000 0.000) 20.215 4.024 ( 3.166 0.000 0.000) 3.166 4.527 ( 2.339 0.000 0.000) 2.339 4.713 ( -2.965 0.000 0.000) 2.965 5.059 ( -4.420 0.000 0.000) 4.420 5.088 ( 8.767 0.000 0.000) 8.767 5.318 ( 6.709 0.000 0.000) 6.709 5.462 ( -8.423 0.000 0.000) 8.423 6.933 ( 1.385 0.000 0.000) 1.385 7.168 ( 7.090 0.000 0.000) 7.090 8.313 ( 7.550 0.000 0.000) 7.550 8.382 ( -12.599 0.000 0.000) 12.599 9.033 ( -6.203 0.000 0.000) 6.203 9.175 ( -1.627 0.000 0.000) 1.627 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 13.587 0.000 0.000) 13.587 1.546 ( 23.308 0.000 0.000) 23.308 1.566 ( 1.868 0.000 0.000) 1.868 2.006 ( 0.745 0.000 0.000) 0.745 2.271 ( 11.537 0.000 0.000) 11.537 2.453 ( -8.720 0.000 0.000) 8.720 2.580 ( 6.483 0.000 0.000) 6.483 2.945 ( 28.246 0.000 0.000) 28.246 3.105 ( -5.914 0.000 0.000) 5.914 3.342 ( -3.117 0.000 0.000) 3.117 4.103 ( 4.374 0.000 0.000) 4.374 4.406 ( 15.080 0.000 0.000) 15.080 4.612 ( -6.411 0.000 0.000) 6.411 4.637 ( 10.251 0.000 0.000) 10.251 4.948 ( -6.191 0.000 0.000) 6.191 5.220 ( 0.902 0.000 0.000) 0.902 5.390 ( 4.659 0.000 0.000) 4.659 5.452 ( 5.593 0.000 0.000) 5.593 6.999 ( 5.226 0.000 0.000) 5.226 7.348 ( 10.083 0.000 0.000) 10.083 8.153 ( -9.167 0.000 0.000) 9.167 8.462 ( 6.488 0.000 0.000) 6.488 8.876 ( -8.947 0.000 0.000) 8.947 9.116 ( -3.936 0.000 0.000) 3.936 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 9.300 0.000 0.000) 9.300 1.601 ( 1.364 0.000 0.000) 1.364 1.915 ( 8.149 0.000 0.000) 8.149 1.962 ( -3.453 0.000 0.000) 3.453 2.380 ( 5.965 0.000 0.000) 5.965 2.475 ( 8.607 0.000 0.000) 8.607 2.730 ( 7.698 0.000 0.000) 7.698 2.965 ( -7.023 0.000 0.000) 7.023 3.266 ( -4.201 0.000 0.000) 4.201 3.426 ( 13.937 0.000 0.000) 13.937 4.205 ( 5.529 0.000 0.000) 5.529 4.512 ( -0.666 0.000 0.000) 0.666 4.602 ( 6.560 0.000 0.000) 6.560 4.805 ( -7.421 0.000 0.000) 7.421 4.950 ( 16.010 0.000 0.000) 16.010 5.192 ( -1.774 0.000 0.000) 1.774 5.536 ( 2.688 0.000 0.000) 2.688 5.557 ( 8.437 0.000 0.000) 8.437 7.154 ( 9.601 0.000 0.000) 9.601 7.582 ( 12.309 0.000 0.000) 12.309 7.992 ( -6.985 0.000 0.000) 6.985 8.579 ( 4.892 0.000 0.000) 4.892 8.665 ( -11.236 0.000 0.000) 11.236 9.017 ( -5.503 0.000 0.000) 5.503 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 5.357 0.000 0.000) 5.357 1.617 ( 0.017 0.000 0.000) 0.017 1.896 ( -2.485 0.000 0.000) 2.485 1.918 ( -3.107 0.000 0.000) 3.107 2.553 ( 6.398 0.000 0.000) 6.398 2.766 ( 19.386 0.000 0.000) 19.386 2.817 ( -7.062 0.000 0.000) 7.062 2.891 ( 7.672 0.000 0.000) 7.672 3.167 ( -5.407 0.000 0.000) 5.407 3.460 ( -8.778 0.000 0.000) 8.778 4.332 ( 6.704 0.000 0.000) 6.704 4.629 ( 9.494 0.000 0.000) 9.494 4.645 ( -7.928 0.000 0.000) 7.928 4.722 ( 4.758 0.000 0.000) 4.758 5.160 ( -1.019 0.000 0.000) 1.019 5.181 ( 4.578 0.000 0.000) 4.578 5.598 ( 4.377 0.000 0.000) 4.377 5.689 ( 3.626 0.000 0.000) 3.626 7.384 ( 12.077 0.000 0.000) 12.077 7.837 ( -8.459 0.000 0.000) 8.459 7.852 ( 13.540 0.000 0.000) 13.540 8.414 ( -12.885 0.000 0.000) 12.885 8.674 ( 4.490 0.000 0.000) 4.490 8.895 ( -6.035 0.000 0.000) 6.035 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -2.222 0.000 0.000) 2.222 1.596 ( 2.222 0.000 0.000) 2.222 1.874 ( -0.600 0.000 0.000) 0.600 1.874 ( 0.600 0.000 0.000) 0.600 2.678 ( -6.236 0.000 0.000) 6.236 2.678 ( 6.236 0.000 0.000) 6.236 3.041 ( -6.690 0.000 0.000) 6.690 3.041 ( 6.690 0.000 0.000) 6.690 3.167 ( -17.856 0.000 0.000) 17.856 3.167 ( 17.856 0.000 0.000) 17.856 4.482 ( -7.632 0.000 0.000) 7.632 4.482 ( 7.632 0.000 0.000) 7.632 4.766 ( -1.835 0.000 0.000) 1.835 4.766 ( 1.835 0.000 0.000) 1.835 5.174 ( -2.423 0.000 0.000) 2.423 5.174 ( 2.423 0.000 0.000) 2.423 5.693 ( -3.114 0.000 0.000) 3.114 5.693 ( 3.114 0.000 0.000) 3.114 7.632 ( -11.248 0.000 0.000) 11.248 7.632 ( 11.248 0.000 0.000) 11.248 8.136 ( -13.706 0.000 0.000) 13.706 8.136 ( 13.706 0.000 0.000) 13.706 8.775 ( -5.377 0.000 0.000) 5.377 8.775 ( 5.377 0.000 0.000) 5.377 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 17.212 17.212 0.000) 24.341 0.835 ( 18.870 18.870 0.000) 26.687 1.191 ( 25.045 25.045 0.000) 35.419 1.644 ( 6.279 6.279 0.000) 8.879 1.664 ( 7.495 7.495 0.000) 10.600 2.364 ( 0.891 0.891 0.000) 1.261 2.448 ( 3.533 3.533 0.000) 4.996 2.781 ( -7.714 -7.714 0.000) 10.910 3.158 ( -6.353 -6.353 0.000) 8.985 3.556 ( 5.482 5.482 0.000) 7.753 3.654 ( 7.369 7.369 0.000) 10.422 4.126 ( 6.310 6.310 0.000) 8.924 4.505 ( 0.391 0.391 0.000) 0.552 4.747 ( -0.755 -0.755 0.000) 1.067 4.981 ( 5.149 5.149 0.000) 7.281 5.163 ( 0.532 0.532 0.000) 0.752 5.191 ( 1.872 1.872 0.000) 2.647 5.571 ( -6.395 -6.395 0.000) 9.043 6.909 ( -1.163 -1.163 0.000) 1.645 7.004 ( -0.398 -0.398 0.000) 0.562 8.289 ( 8.155 8.155 0.000) 11.533 8.541 ( -8.946 -8.946 0.000) 12.651 9.019 ( -6.968 -6.968 0.000) 9.854 9.259 ( 3.378 3.378 0.000) 4.777 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 10.714 22.565 0.000) 24.979 1.140 ( 21.695 9.456 0.000) 23.667 1.666 ( 0.847 11.889 0.000) 11.919 1.762 ( 20.616 -0.514 0.000) 20.622 1.977 ( 15.913 0.024 0.000) 15.913 2.491 ( 13.188 5.414 0.000) 14.256 2.542 ( 7.002 4.956 0.000) 8.578 2.598 ( -9.327 -5.534 0.000) 10.845 3.069 ( -3.232 -9.609 0.000) 10.138 3.544 ( -2.768 13.140 0.000) 13.428 3.982 ( 19.278 -2.784 0.000) 19.478 4.202 ( 2.188 11.734 0.000) 11.936 4.530 ( 2.406 0.470 0.000) 2.452 4.713 ( -2.909 -0.215 0.000) 2.917 5.110 ( -3.875 4.608 0.000) 6.020 5.115 ( 7.140 2.393 0.000) 7.530 5.304 ( 6.788 -1.256 0.000) 6.903 5.420 ( -6.712 -3.569 0.000) 7.602 6.907 ( 1.223 -3.251 0.000) 3.473 7.060 ( 5.239 -5.792 0.000) 7.809 8.321 ( -11.060 -5.553 0.000) 12.375 8.464 ( 8.413 11.522 0.000) 14.267 8.856 ( -8.823 -11.829 0.000) 14.757 9.300 ( 0.520 6.811 0.000) 6.831 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 8.428 14.615 0.000) 16.870 1.577 ( 17.322 3.550 0.000) 17.682 1.696 ( 4.030 10.672 0.000) 11.408 1.961 ( 2.359 -3.764 0.000) 4.442 2.268 ( 11.640 -0.146 0.000) 11.640 2.420 ( -6.723 -2.572 0.000) 7.198 2.647 ( 6.416 5.760 0.000) 8.622 2.987 ( 20.297 2.401 0.000) 20.438 3.003 ( 2.425 -5.704 0.000) 6.198 3.471 ( -4.210 11.594 0.000) 12.334 4.246 ( 2.355 11.256 0.000) 11.500 4.364 ( 15.129 -3.719 0.000) 15.579 4.618 ( -5.681 0.503 0.000) 5.704 4.637 ( 9.422 0.154 0.000) 9.424 5.014 ( -5.239 5.885 0.000) 7.880 5.213 ( 0.356 -0.598 0.000) 0.696 5.382 ( 4.952 -0.752 0.000) 5.009 5.440 ( 5.727 -1.120 0.000) 5.835 6.969 ( 4.870 -4.004 0.000) 6.304 7.207 ( 8.669 -9.253 0.000) 12.680 8.114 ( -8.575 -3.571 0.000) 9.289 8.629 ( 7.369 13.298 0.000) 15.203 8.652 ( -10.783 -15.514 0.000) 18.893 9.282 ( -2.116 10.018 0.000) 10.239 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 5.001 6.301 0.000) 8.044 1.664 ( -0.641 4.601 0.000) 4.645 1.931 ( 7.222 2.347 0.000) 7.594 1.970 ( -0.402 1.261 0.000) 1.323 2.393 ( 6.927 1.330 0.000) 7.054 2.480 ( 9.381 0.580 0.000) 9.398 2.792 ( 7.509 5.583 0.000) 9.357 2.909 ( -5.041 -4.442 0.000) 6.719 3.372 ( -5.302 9.545 0.000) 10.919 3.420 ( 11.829 -0.361 0.000) 11.835 4.308 ( 3.789 8.859 0.000) 9.636 4.545 ( 0.894 3.195 0.000) 3.317 4.562 ( 5.558 -2.616 0.000) 6.143 4.892 ( -1.477 5.250 0.000) 5.454 4.936 ( 11.694 0.411 0.000) 11.701 5.192 ( -1.338 0.008 0.000) 1.338 5.527 ( 2.703 -0.871 0.000) 2.840 5.534 ( 7.566 -2.234 0.000) 7.889 7.113 ( 8.961 -5.183 0.000) 10.352 7.410 ( 10.780 -11.699 0.000) 15.908 7.956 ( -7.244 -3.412 0.000) 8.008 8.414 ( -12.037 -17.797 0.000) 21.485 8.767 ( 6.006 14.796 0.000) 15.969 9.216 ( -4.192 12.805 0.000) 13.474 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 2.655 0.277 0.000) 2.669 1.628 ( -2.558 0.532 0.000) 2.612 1.962 ( -0.240 6.027 0.000) 6.031 1.968 ( -0.492 4.936 0.000) 4.961 2.555 ( 6.138 0.333 0.000) 6.147 2.776 ( 18.420 0.949 0.000) 18.444 2.794 ( -5.845 -1.812 0.000) 6.119 2.953 ( 7.769 5.565 0.000) 9.557 3.252 ( -6.257 7.666 0.000) 9.896 3.436 ( -8.540 -2.195 0.000) 8.817 4.403 ( 5.291 6.335 0.000) 8.254 4.610 ( -1.614 -1.116 0.000) 1.962 4.678 ( 9.547 4.742 0.000) 10.659 4.830 ( -0.694 8.005 0.000) 8.035 5.166 ( 5.649 -1.488 0.000) 5.842 5.166 ( -0.811 0.617 0.000) 1.019 5.579 ( 3.328 -1.760 0.000) 3.764 5.653 ( 3.265 -3.477 0.000) 4.770 7.330 ( 11.543 -6.524 0.000) 13.260 7.648 ( 11.979 -13.816 0.000) 18.286 7.790 ( -9.153 -4.875 0.000) 10.371 8.159 ( -12.378 -17.869 0.000) 21.737 8.884 ( 5.447 15.950 0.000) 16.854 9.114 ( -5.401 14.948 0.000) 15.894 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -2.538 -1.504 0.000) 2.950 1.573 ( 2.538 -1.504 0.000) 2.950 1.960 ( -0.100 7.286 0.000) 7.286 1.960 ( 0.100 7.286 0.000) 7.286 2.673 ( -5.691 -0.275 0.000) 5.698 2.673 ( 5.691 -0.275 0.000) 5.698 3.103 ( -4.339 5.035 0.000) 6.647 3.103 ( 4.339 5.035 0.000) 6.647 3.163 ( -14.025 0.254 0.000) 14.027 3.163 ( 14.025 0.254 0.000) 14.027 4.521 ( -5.702 3.501 0.000) 6.691 4.521 ( 5.702 3.501 0.000) 6.691 4.820 ( -2.660 5.186 0.000) 5.828 4.820 ( 2.660 5.186 0.000) 5.828 5.179 ( -1.906 0.378 0.000) 1.943 5.179 ( 1.906 0.378 0.000) 1.943 5.656 ( -2.722 -3.459 0.000) 4.402 5.656 ( 2.722 -3.459 0.000) 4.402 7.573 ( -11.469 -6.596 0.000) 13.231 7.573 ( 11.469 -6.596 0.000) 13.231 7.902 ( -12.382 -15.972 0.000) 20.210 7.902 ( 12.382 -15.972 0.000) 20.210 8.999 ( -5.605 16.097 0.000) 17.045 8.999 ( 5.605 16.097 0.000) 17.045 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 14.226 14.226 0.000) 20.118 1.526 ( 14.088 14.088 0.000) 19.924 1.757 ( 1.442 1.442 0.000) 2.039 1.909 ( 5.747 5.747 0.000) 8.128 2.025 ( 9.007 9.007 0.000) 12.738 2.469 ( -6.200 -6.200 0.000) 8.769 2.655 ( 6.225 6.225 0.000) 8.803 2.727 ( 16.869 16.869 0.000) 23.857 2.923 ( -4.422 -4.422 0.000) 6.254 3.872 ( 9.329 9.329 0.000) 13.194 3.914 ( 4.216 4.216 0.000) 5.963 4.393 ( 6.321 6.321 0.000) 8.939 4.558 ( 2.509 2.509 0.000) 3.548 4.691 ( -2.162 -2.162 0.000) 3.057 5.174 ( 2.714 2.714 0.000) 3.838 5.205 ( 1.605 1.605 0.000) 2.270 5.294 ( 2.712 2.712 0.000) 3.836 5.347 ( -2.342 -2.342 0.000) 3.312 6.816 ( -3.430 -3.430 0.000) 4.850 7.031 ( 2.050 2.050 0.000) 2.900 8.176 ( -7.739 -7.739 0.000) 10.944 8.591 ( -13.501 -13.501 0.000) 19.093 8.708 ( 11.266 11.266 0.000) 15.933 9.413 ( 4.021 4.021 0.000) 5.687 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -1.721 11.542 0.000) 11.669 1.668 ( 9.452 4.382 0.000) 10.419 1.892 ( 8.564 -1.036 0.000) 8.626 1.951 ( 2.589 12.325 0.000) 12.594 2.277 ( 11.501 1.503 0.000) 11.599 2.377 ( -1.287 -0.733 0.000) 1.481 2.788 ( 6.563 7.148 0.000) 9.704 2.864 ( -1.761 -4.543 0.000) 4.872 3.132 ( 19.323 9.008 0.000) 21.319 3.772 ( -6.750 15.773 0.000) 17.156 4.270 ( 16.522 -4.590 0.000) 17.147 4.480 ( 2.557 10.147 0.000) 10.465 4.633 ( -2.479 1.047 0.000) 2.691 4.651 ( 7.149 1.474 0.000) 7.299 5.165 ( -3.405 7.962 0.000) 8.659 5.201 ( 0.059 -0.386 0.000) 0.391 5.365 ( 3.891 -0.735 0.000) 3.960 5.409 ( 5.921 -1.717 0.000) 6.165 6.800 ( 1.829 -10.027 0.000) 10.193 7.117 ( 5.934 0.085 0.000) 5.935 8.018 ( -7.396 -5.323 0.000) 9.112 8.302 ( -14.119 -17.826 0.000) 22.740 8.921 ( 9.211 13.699 0.000) 16.508 9.466 ( 1.128 7.454 0.000) 7.539 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -2.232 4.037 0.000) 4.613 1.715 ( -3.003 -0.185 0.000) 3.009 2.039 ( 5.428 5.394 0.000) 7.653 2.050 ( 4.514 8.514 0.000) 9.637 2.437 ( 7.217 2.835 0.000) 7.754 2.511 ( 11.514 2.904 0.000) 11.874 2.820 ( -2.195 -3.312 0.000) 3.973 2.938 ( 7.332 7.678 0.000) 10.617 3.416 ( 6.083 -0.068 0.000) 6.083 3.619 ( -7.824 13.009 0.000) 15.181 4.521 ( 6.666 0.849 0.000) 6.720 4.521 ( 2.811 8.715 0.000) 9.157 4.648 ( 5.101 6.808 0.000) 8.507 4.870 ( 12.746 -2.479 0.000) 12.985 5.093 ( -3.106 9.695 0.000) 10.181 5.197 ( -0.398 0.535 0.000) 0.667 5.467 ( 5.133 -4.062 0.000) 6.546 5.502 ( 2.853 -1.413 0.000) 3.184 6.885 ( 6.287 -14.799 0.000) 16.079 7.269 ( 8.544 -2.140 0.000) 8.808 7.846 ( -10.308 -8.067 0.000) 13.090 8.029 ( -11.201 -17.505 0.000) 20.782 9.091 ( 7.211 15.175 0.000) 16.801 9.463 ( -1.386 10.574 0.000) 10.664 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -0.323 1.194 0.000) 1.237 1.628 ( -4.367 -0.408 0.000) 4.386 2.111 ( 1.828 8.040 0.000) 8.246 2.116 ( 2.135 7.980 0.000) 8.261 2.573 ( 5.526 1.608 0.000) 5.755 2.760 ( -3.537 -1.138 0.000) 3.716 2.808 ( 16.026 2.229 0.000) 16.180 3.099 ( 8.103 7.929 0.000) 11.337 3.380 ( -8.124 -2.927 0.000) 8.635 3.451 ( -8.360 10.529 0.000) 13.444 4.566 ( 2.490 8.704 0.000) 9.053 4.617 ( 2.026 1.774 0.000) 2.693 4.824 ( 9.880 9.179 0.000) 13.486 5.017 ( -0.944 8.818 0.000) 8.869 5.124 ( 6.838 -1.655 0.000) 7.035 5.185 ( -0.518 1.143 0.000) 1.255 5.535 ( 0.885 -2.222 0.000) 2.392 5.551 ( 2.396 -6.138 0.000) 6.589 7.056 ( 10.007 -18.004 0.000) 20.598 7.461 ( 9.711 -4.519 0.000) 10.711 7.582 ( -14.108 -16.497 0.000) 21.707 7.840 ( -8.179 -10.539 0.000) 13.340 9.224 ( 5.709 15.663 0.000) 16.671 9.413 ( -3.291 13.188 0.000) 13.592 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -2.334 0.088 0.000) 2.336 1.556 ( 2.334 0.088 0.000) 2.336 2.134 ( -0.304 8.566 0.000) 8.572 2.134 ( 0.304 8.566 0.000) 8.572 2.676 ( -4.495 0.677 0.000) 4.546 2.676 ( 4.495 0.677 0.000) 4.546 3.131 ( -14.167 -0.604 0.000) 14.179 3.131 ( 14.167 -0.604 0.000) 14.179 3.276 ( -8.195 8.420 0.000) 11.750 3.276 ( 8.195 8.420 0.000) 11.750 4.615 ( -1.788 5.385 0.000) 5.674 4.615 ( 1.788 5.385 0.000) 5.674 4.976 ( -3.863 9.488 0.000) 10.245 4.976 ( 3.863 9.488 0.000) 10.245 5.185 ( -0.159 0.056 0.000) 0.169 5.185 ( 0.159 0.056 0.000) 0.169 5.560 ( -1.157 -5.461 0.000) 5.582 5.560 ( 1.157 -5.461 0.000) 5.582 7.296 ( -12.974 -19.015 0.000) 23.019 7.296 ( 12.974 -19.015 0.000) 23.019 7.661 ( -9.227 -7.105 0.000) 11.645 7.661 ( 9.227 -7.105 0.000) 11.645 9.330 ( -4.590 14.989 0.000) 15.676 9.330 ( 4.590 14.989 0.000) 15.676 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -2.491 -2.491 0.000) 3.523 1.722 ( 0.254 0.254 0.000) 0.359 2.000 ( 8.880 8.880 0.000) 12.558 2.144 ( 5.613 5.613 0.000) 7.937 2.365 ( 7.142 7.142 0.000) 10.100 2.421 ( 5.471 5.471 0.000) 7.737 2.799 ( -1.582 -1.582 0.000) 2.238 2.944 ( 7.323 7.323 0.000) 10.356 3.324 ( 8.078 8.078 0.000) 11.424 3.980 ( -0.694 -0.694 0.000) 0.982 4.280 ( 9.672 9.672 0.000) 13.678 4.647 ( 5.857 5.857 0.000) 8.283 4.680 ( 4.214 4.214 0.000) 5.959 4.708 ( 4.239 4.239 0.000) 5.995 5.201 ( 0.381 0.381 0.000) 0.539 5.302 ( 3.086 3.086 0.000) 4.365 5.356 ( 0.095 0.095 0.000) 0.135 5.391 ( 1.792 1.792 0.000) 2.535 6.637 ( -4.955 -4.955 0.000) 7.008 7.161 ( 3.764 3.764 0.000) 5.323 7.905 ( -5.768 -5.768 0.000) 8.157 7.922 ( -18.249 -18.249 0.000) 25.808 9.178 ( 10.948 10.948 0.000) 15.483 9.589 ( 4.344 4.344 0.000) 6.144 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -2.756 1.491 0.000) 3.134 1.688 ( -2.922 -1.760 0.000) 3.411 2.165 ( 6.527 6.029 0.000) 8.885 2.220 ( 2.649 6.728 0.000) 7.230 2.512 ( 6.280 4.453 0.000) 7.699 2.610 ( 11.774 6.548 0.000) 13.472 2.777 ( -0.860 -0.915 0.000) 1.256 3.097 ( 7.447 7.381 0.000) 10.485 3.413 ( -0.103 -0.427 0.000) 0.440 3.849 ( -8.923 7.467 0.000) 11.635 4.528 ( 10.448 2.323 0.000) 10.703 4.726 ( 2.046 8.729 0.000) 8.966 4.826 ( 9.636 10.205 0.000) 14.035 4.839 ( 8.484 -0.051 0.000) 8.484 5.211 ( 0.297 0.553 0.000) 0.627 5.291 ( -1.902 8.914 0.000) 9.115 5.375 ( 1.616 -4.429 0.000) 4.715 5.470 ( 3.323 -1.612 0.000) 3.694 6.599 ( 1.249 -11.582 0.000) 11.649 7.264 ( 5.903 1.007 0.000) 5.989 7.538 ( -18.162 -19.376 0.000) 26.557 7.795 ( -5.350 -6.879 0.000) 8.715 9.374 ( 8.029 11.984 0.000) 14.425 9.648 ( 1.432 7.245 0.000) 7.385 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -0.905 2.815 0.000) 2.957 1.624 ( -2.837 0.242 0.000) 2.848 2.263 ( 2.897 5.717 0.000) 6.409 2.267 ( 1.843 6.451 0.000) 6.709 2.624 ( 4.582 3.203 0.000) 5.591 2.753 ( -1.647 0.429 0.000) 1.702 2.872 ( 12.915 3.992 0.000) 13.518 3.259 ( 8.178 6.844 0.000) 10.664 3.329 ( -7.269 -1.497 0.000) 7.421 3.650 ( -9.973 7.803 0.000) 12.662 4.679 ( 4.624 3.981 0.000) 6.101 4.747 ( 0.262 8.480 0.000) 8.484 5.030 ( 8.573 -3.334 0.000) 9.198 5.043 ( 9.991 11.271 0.000) 15.062 5.205 ( -0.994 0.344 0.000) 1.052 5.252 ( -1.820 9.481 0.000) 9.654 5.414 ( 1.928 -6.330 0.000) 6.617 5.497 ( -0.771 -1.183 0.000) 1.412 6.685 ( 6.907 -16.486 0.000) 17.874 7.179 ( -16.083 -20.297 0.000) 25.897 7.399 ( 6.949 -2.071 0.000) 7.251 7.678 ( -6.010 -6.414 0.000) 8.790 9.514 ( 5.497 12.136 0.000) 13.322 9.651 ( -1.089 9.646 0.000) 9.707 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -1.203 2.230 0.000) 2.534 1.580 ( 1.203 2.230 0.000) 2.534 2.290 ( -0.125 6.089 0.000) 6.090 2.290 ( 0.125 6.089 0.000) 6.090 2.704 ( -3.118 1.967 0.000) 3.686 2.704 ( 3.118 1.967 0.000) 3.686 3.128 ( -11.398 0.632 0.000) 11.416 3.128 ( 11.398 0.632 0.000) 11.416 3.445 ( -9.529 7.257 0.000) 11.978 3.445 ( 9.529 7.257 0.000) 11.978 4.738 ( -1.339 6.267 0.000) 6.409 4.738 ( 1.339 6.267 0.000) 6.409 5.159 ( -3.728 -0.858 0.000) 3.825 5.159 ( 3.728 -0.858 0.000) 3.825 5.198 ( -4.318 8.984 0.000) 9.968 5.198 ( 4.318 8.984 0.000) 9.968 5.456 ( -2.370 -3.641 0.000) 4.345 5.456 ( 2.370 -3.641 0.000) 4.345 6.884 ( -12.132 -19.394 0.000) 22.876 6.884 ( 12.132 -19.394 0.000) 22.876 7.544 ( -6.853 -4.783 0.000) 8.357 7.544 ( 6.853 -4.783 0.000) 8.357 9.605 ( -3.295 11.338 0.000) 11.807 9.605 ( 3.295 11.338 0.000) 11.807 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 0.579 0.579 0.000) 0.819 1.656 ( -1.158 -1.158 0.000) 1.638 2.276 ( 4.554 4.554 0.000) 6.440 2.320 ( 3.267 3.267 0.000) 4.621 2.612 ( 4.768 4.768 0.000) 6.742 2.772 ( 0.144 0.144 0.000) 0.204 2.776 ( 9.157 9.157 0.000) 12.950 3.242 ( 6.724 6.724 0.000) 9.508 3.387 ( -2.331 -2.331 0.000) 3.297 3.886 ( -3.564 -3.564 0.000) 5.041 4.630 ( 6.827 6.827 0.000) 9.655 4.870 ( 4.701 4.701 0.000) 6.648 4.878 ( 3.813 3.813 0.000) 5.393 5.053 ( 10.826 10.826 0.000) 15.311 5.201 ( -1.329 -1.329 0.000) 1.880 5.316 ( -0.654 -0.654 0.000) 0.924 5.430 ( -0.036 -0.036 0.000) 0.051 5.450 ( 3.797 3.797 0.000) 5.370 6.426 ( -4.911 -4.911 0.000) 6.945 7.135 ( -18.761 -18.761 0.000) 26.532 7.302 ( 2.627 2.627 0.000) 3.716 7.668 ( -5.625 -5.625 0.000) 7.955 9.586 ( 8.391 8.391 0.000) 11.867 9.763 ( 3.918 3.918 0.000) 5.540 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -0.328 1.343 0.000) 1.383 1.642 ( -0.021 3.085 0.000) 3.085 2.351 ( 2.585 2.928 0.000) 3.905 2.368 ( 1.486 3.329 0.000) 3.646 2.698 ( 3.398 3.614 0.000) 4.961 2.773 ( -0.291 1.274 0.000) 1.307 2.976 ( 9.716 5.969 0.000) 11.403 3.305 ( -5.073 0.031 0.000) 5.073 3.390 ( 7.195 4.739 0.000) 8.616 3.748 ( -8.677 1.296 0.000) 8.774 4.767 ( 5.716 3.953 0.000) 6.950 4.909 ( -0.713 6.915 0.000) 6.951 4.984 ( 5.703 -0.349 0.000) 5.713 5.140 ( -1.354 -4.939 0.000) 5.121 5.290 ( 7.353 9.830 0.000) 12.276 5.336 ( 3.157 -0.422 0.000) 3.185 5.396 ( -1.909 2.717 0.000) 3.321 5.509 ( 0.376 3.426 0.000) 3.446 6.399 ( 2.279 -10.690 0.000) 10.930 6.779 ( -15.173 -17.801 0.000) 23.390 7.370 ( 3.795 -0.751 0.000) 3.868 7.557 ( -5.094 -5.215 0.000) 7.290 9.725 ( 5.087 8.192 0.000) 9.643 9.812 ( 0.828 5.928 0.000) 5.986 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -0.121 3.169 0.000) 3.172 1.640 ( 0.121 3.169 0.000) 3.172 2.381 ( -0.348 2.805 0.000) 2.826 2.381 ( 0.348 2.805 0.000) 2.826 2.752 ( -1.793 2.475 0.000) 3.056 2.752 ( 1.793 2.475 0.000) 3.056 3.165 ( -8.191 2.916 0.000) 8.695 3.165 ( 8.191 2.916 0.000) 8.695 3.559 ( -8.956 3.422 0.000) 9.587 3.559 ( 8.956 3.422 0.000) 9.587 4.862 ( -3.499 5.081 0.000) 6.170 4.862 ( 3.499 5.081 0.000) 6.170 5.088 ( -3.869 -3.830 0.000) 5.444 5.088 ( 3.869 -3.830 0.000) 5.444 5.355 ( -1.979 2.456 0.000) 3.154 5.355 ( 1.979 2.456 0.000) 3.154 5.460 ( -5.071 5.678 0.000) 7.613 5.460 ( 5.071 5.678 0.000) 7.613 6.521 ( -9.365 -15.119 0.000) 17.784 6.521 ( 9.365 -15.119 0.000) 17.784 7.457 ( -4.570 -3.548 0.000) 5.785 7.457 ( 4.570 -3.548 0.000) 5.785 9.799 ( -2.092 7.372 0.000) 7.663 9.799 ( 2.092 7.372 0.000) 7.663 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 1.590 1.590 0.000) 2.249 1.691 ( 1.396 1.396 0.000) 1.974 2.395 ( 1.509 1.509 0.000) 2.134 2.411 ( 1.008 1.008 0.000) 1.425 2.763 ( 2.479 2.479 0.000) 3.506 2.796 ( 0.768 0.768 0.000) 1.087 3.113 ( 6.897 6.897 0.000) 9.753 3.304 ( -0.904 -0.904 0.000) 1.278 3.476 ( 4.180 4.180 0.000) 5.911 3.707 ( -4.718 -4.718 0.000) 6.672 4.838 ( 3.234 3.234 0.000) 4.574 5.016 ( 2.694 2.694 0.000) 3.810 5.017 ( -4.604 -4.604 0.000) 6.511 5.024 ( 2.624 2.624 0.000) 3.710 5.336 ( 0.826 0.826 0.000) 1.168 5.395 ( -1.366 -1.366 0.000) 1.932 5.486 ( 7.556 7.556 0.000) 10.686 5.590 ( 2.632 2.632 0.000) 3.723 6.252 ( -3.191 -3.191 0.000) 4.513 6.459 ( -12.568 -12.568 0.000) 17.774 7.369 ( 0.711 0.711 0.000) 1.006 7.463 ( -3.826 -3.826 0.000) 5.410 9.856 ( 4.471 4.471 0.000) 6.323 9.898 ( 2.385 2.385 0.000) 3.373 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -0.592 2.182 0.000) 2.261 1.698 ( 0.592 2.182 0.000) 2.261 2.416 ( -0.476 0.827 0.000) 0.955 2.416 ( 0.476 0.827 0.000) 0.955 2.797 ( -0.786 1.662 0.000) 1.839 2.797 ( 0.786 1.662 0.000) 1.839 3.242 ( -5.030 4.079 0.000) 6.476 3.242 ( 5.030 4.080 0.000) 6.476 3.585 ( -6.200 -0.679 0.000) 6.237 3.585 ( 6.200 -0.679 0.000) 6.237 4.914 ( -4.245 -0.188 0.000) 4.249 4.914 ( 4.245 -0.188 0.000) 4.249 5.057 ( -0.525 1.171 0.000) 1.284 5.057 ( 0.525 1.171 0.000) 1.284 5.361 ( -1.569 -0.378 0.000) 1.614 5.361 ( 1.569 -0.378 0.000) 1.614 5.593 ( -2.519 5.167 0.000) 5.749 5.593 ( 2.519 5.167 0.000) 5.749 6.272 ( -5.130 -8.446 0.000) 9.882 6.272 ( 5.130 -8.446 0.000) 9.882 7.400 ( -2.275 -1.899 0.000) 2.964 7.400 ( 2.275 -1.899 0.000) 2.964 9.912 ( -1.011 3.588 0.000) 3.728 9.912 ( 1.011 3.588 0.000) 3.728 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 5.080 ( -0.000 -0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 0.000) 0.000 6.183 ( 0.000 0.000 0.000) 0.000 6.183 ( 0.000 0.000 0.000) 0.000 7.380 ( 0.000 0.000 0.000) 0.000 7.380 ( 0.000 0.000 0.000) 0.000 9.949 ( 0.000 0.000 0.000) 0.000 9.949 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 0.000 21.294) 21.294 0.431 ( 0.000 0.000 21.294) 21.294 0.737 ( 0.000 0.000 37.799) 37.799 1.477 ( 0.000 0.000 -1.490) 1.490 1.477 ( -0.000 -0.000 -1.490) 1.490 2.359 ( 0.000 0.000 -1.451) 1.451 2.359 ( -0.000 -0.000 -1.451) 1.451 3.124 ( 0.000 0.000 -15.188) 15.188 3.339 ( 0.000 0.000 0.407) 0.407 3.393 ( 0.000 0.000 -4.153) 4.153 3.393 ( 0.000 0.000 -4.153) 4.153 3.989 ( 0.000 0.000 2.989) 2.989 3.989 ( 0.000 -0.000 2.989) 2.989 4.835 ( -0.000 -0.000 0.326) 0.326 5.148 ( -0.000 0.000 -0.450) 0.450 5.148 ( 0.000 0.000 -0.450) 0.450 5.188 ( 0.000 0.000 5.950) 5.950 5.708 ( 0.000 0.000 -2.092) 2.092 6.924 ( 0.000 0.000 -0.780) 0.780 7.022 ( -0.000 -0.000 0.302) 0.302 7.022 ( -0.000 -0.000 0.302) 0.302 9.164 ( 0.000 0.000 -0.041) 0.041 9.164 ( 0.000 0.000 -0.041) 0.041 11.367 ( -0.000 0.000 0.400) 0.400 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 16.935 0.000 10.481) 19.915 0.598 ( 13.477 0.000 14.941) 20.121 1.228 ( 33.930 0.000 20.675) 39.732 1.488 ( 1.036 0.000 -1.406) 1.746 1.630 ( 12.550 0.000 -2.282) 12.756 2.365 ( 0.829 0.000 -0.576) 1.010 2.380 ( 2.027 0.000 -1.666) 2.624 2.920 ( -10.117 0.000 -0.662) 10.139 3.285 ( -3.155 0.000 -1.771) 3.618 3.392 ( -0.164 0.000 -3.320) 3.324 3.576 ( 14.961 0.000 -4.851) 15.728 3.999 ( 0.965 0.000 2.297) 2.492 4.286 ( 13.825 0.000 -10.352) 17.272 4.785 ( -5.876 0.000 0.844) 5.936 4.943 ( -1.079 0.000 1.603) 1.932 5.125 ( -2.172 0.000 -0.322) 2.196 5.281 ( 3.624 0.000 4.984) 6.163 5.602 ( -6.041 0.000 -2.933) 6.715 6.919 ( -0.181 0.000 -0.697) 0.721 7.059 ( 3.608 0.000 0.270) 3.619 7.646 ( 31.259 0.000 -15.800) 35.025 9.117 ( -6.464 0.000 1.874) 6.730 9.131 ( -3.172 0.000 -0.043) 3.172 9.842 ( -62.863 0.000 54.289) 83.061 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 14.869 0.000 9.023) 17.393 1.006 ( 22.816 0.000 -0.829) 22.831 1.518 ( 1.797 0.000 -1.176) 2.148 1.839 ( 13.315 0.000 2.324) 13.516 1.916 ( 19.198 0.000 -3.864) 19.583 2.443 ( 4.145 0.000 -2.213) 4.699 2.471 ( 11.625 0.000 3.559) 12.157 2.765 ( -3.663 0.000 7.048) 7.944 3.205 ( -4.483 0.000 -1.475) 4.720 3.382 ( -0.907 0.000 -1.296) 1.582 3.949 ( 19.567 0.000 -5.748) 20.394 4.031 ( 2.249 0.000 0.672) 2.348 4.471 ( 5.592 0.000 -3.666) 6.686 4.716 ( -1.113 0.000 -0.187) 1.128 5.010 ( 5.104 0.000 -6.813) 8.513 5.059 ( -4.221 0.000 0.008) 4.221 5.363 ( 3.741 0.000 3.700) 5.262 5.496 ( -2.628 0.000 2.814) 3.850 6.930 ( 1.574 0.000 -0.333) 1.609 7.170 ( 7.045 0.000 0.191) 7.047 8.096 ( 13.828 0.000 -8.205) 16.079 8.728 ( -24.419 0.000 17.336) 29.947 9.033 ( -6.204 0.000 -0.046) 6.204 9.246 ( -7.655 0.000 8.274) 11.271 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 12.148 0.000 5.601) 13.377 1.487 ( 22.788 0.000 -5.078) 23.347 1.559 ( 2.035 0.000 -0.843) 2.203 1.887 ( -2.285 0.000 -10.742) 10.982 2.261 ( 12.102 0.000 -0.555) 12.115 2.544 ( -4.683 0.000 7.479) 8.825 2.552 ( 6.251 0.000 -2.768) 6.836 3.030 ( 22.912 0.000 7.473) 24.100 3.101 ( -4.701 0.000 -0.281) 4.709 3.349 ( -2.365 0.000 0.652) 2.453 4.095 ( 3.904 0.000 -0.740) 3.973 4.305 ( 11.880 0.000 -6.453) 13.520 4.619 ( 11.049 0.000 -1.637) 11.170 4.690 ( -0.746 0.000 4.555) 4.615 4.952 ( -5.997 0.000 0.405) 6.010 5.098 ( 2.714 0.000 -9.769) 10.139 5.436 ( 4.742 0.000 4.339) 6.428 5.528 ( 3.892 0.000 5.224) 6.515 6.999 ( 5.368 0.000 0.025) 5.369 7.349 ( 10.042 0.000 0.103) 10.042 8.187 ( -7.346 0.000 2.981) 7.928 8.450 ( 0.967 0.000 -0.938) 1.347 8.875 ( -8.948 0.000 -0.048) 8.948 9.132 ( -5.103 0.000 1.426) 5.299 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 8.250 0.000 3.155) 8.833 1.597 ( 1.534 0.000 -0.455) 1.600 1.815 ( 0.242 0.000 -7.220) 7.224 1.925 ( 13.168 0.000 -5.177) 14.149 2.453 ( 5.079 0.000 1.660) 5.344 2.473 ( 2.761 0.000 4.562) 5.332 2.699 ( 7.819 0.000 -2.841) 8.319 2.967 ( -6.827 0.000 0.193) 6.830 3.281 ( -4.209 0.000 1.353) 4.421 3.414 ( 9.029 0.000 -1.684) 9.185 4.194 ( 5.653 0.000 -1.049) 5.750 4.462 ( 7.335 0.000 -0.655) 7.364 4.691 ( 2.681 0.000 4.822) 5.517 4.813 ( -7.325 0.000 0.698) 7.358 4.951 ( 16.092 0.000 -0.158) 16.093 5.132 ( 1.175 0.000 -5.770) 5.888 5.533 ( 2.737 0.000 1.832) 3.294 5.617 ( 4.939 0.000 3.605) 6.115 7.155 ( 9.579 0.000 0.158) 9.580 7.582 ( 12.280 0.000 0.033) 12.280 8.002 ( -8.321 0.000 1.051) 8.387 8.544 ( 5.200 0.000 -3.356) 6.189 8.665 ( -11.236 0.000 -0.049) 11.236 9.017 ( -5.965 0.000 -0.009) 5.965 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 4.678 0.000 1.386) 4.879 1.617 ( 0.191 0.000 -0.081) 0.207 1.828 ( 2.372 0.000 -2.040) 3.129 2.020 ( -3.240 0.000 5.137) 6.073 2.554 ( 5.956 0.000 0.215) 5.960 2.707 ( 16.765 0.000 -5.254) 17.569 2.821 ( -6.898 0.000 0.360) 6.907 2.868 ( 8.242 0.000 -2.121) 8.511 3.175 ( -6.034 0.000 0.664) 6.070 3.382 ( -10.035 0.000 -7.552) 12.559 4.327 ( 7.113 0.000 -0.453) 7.128 4.652 ( -8.026 0.000 0.707) 8.058 4.669 ( 10.573 0.000 4.319) 11.422 4.770 ( 4.007 0.000 3.833) 5.546 5.123 ( 1.807 0.000 -2.116) 2.783 5.226 ( 4.757 0.000 2.587) 5.415 5.572 ( 3.182 0.000 -1.837) 3.674 5.698 ( 1.797 0.000 0.374) 1.835 7.383 ( 11.878 0.000 -0.078) 11.878 7.832 ( -8.726 0.000 -0.470) 8.739 7.851 ( 13.523 0.000 -0.012) 13.523 8.413 ( -12.882 0.000 -0.045) 12.882 8.649 ( 5.044 0.000 -2.374) 5.575 8.888 ( -6.341 0.000 -0.684) 6.378 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -1.898 0.000 0.393) 1.938 1.600 ( 1.898 0.000 0.393) 1.938 1.914 ( -5.443 0.000 3.916) 6.706 1.914 ( 5.443 0.000 3.916) 6.706 2.679 ( -6.352 0.000 0.112) 6.353 2.679 ( 6.352 0.000 0.112) 6.353 3.033 ( -7.508 0.000 -0.762) 7.547 3.033 ( 7.508 0.000 -0.762) 7.547 3.083 ( -17.429 0.000 -8.017) 19.184 3.083 ( 17.429 0.000 -8.017) 19.184 4.485 ( -7.961 0.000 0.298) 7.967 4.485 ( 7.961 0.000 0.298) 7.967 4.806 ( -1.904 0.000 3.378) 3.877 4.806 ( 1.904 0.000 3.378) 3.877 5.195 ( -4.934 0.000 2.417) 5.495 5.195 ( 4.934 0.000 2.417) 5.495 5.671 ( -4.270 0.000 -2.323) 4.861 5.671 ( 4.270 0.000 -2.323) 4.861 7.626 ( -11.085 0.000 -0.489) 11.095 7.626 ( 11.085 0.000 -0.489) 11.095 8.136 ( -13.698 0.000 -0.035) 13.699 8.136 ( 13.698 0.000 -0.035) 13.699 8.761 ( -5.805 0.000 -1.373) 5.965 8.761 ( 5.805 0.000 -1.373) 5.965 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 14.269 14.269 1.116) 20.211 0.929 ( 16.504 16.504 8.808) 24.947 1.425 ( 19.074 19.074 17.085) 31.931 1.620 ( 5.306 5.306 -2.618) 7.948 1.649 ( 7.419 7.419 -1.610) 10.615 2.354 ( 1.277 1.277 0.129) 1.811 2.434 ( 3.557 3.557 -1.384) 5.217 2.829 ( -6.577 -6.577 2.005) 9.516 3.160 ( -6.076 -6.076 0.204) 8.595 3.533 ( 5.863 5.863 -2.059) 8.544 3.597 ( 7.549 7.549 -5.485) 12.002 4.153 ( 6.260 6.260 2.486) 9.195 4.354 ( 6.885 6.885 -10.768) 14.518 4.731 ( -3.341 -3.341 -0.666) 4.772 4.934 ( 1.018 1.018 -2.312) 2.724 5.153 ( 0.321 0.321 -0.906) 1.013 5.296 ( 2.138 2.138 6.107) 6.815 5.546 ( -4.583 -4.583 -1.695) 6.699 6.893 ( -1.476 -1.476 -1.627) 2.647 7.016 ( -0.058 -0.058 1.203) 1.206 7.946 ( 19.033 19.033 -12.111) 29.516 9.018 ( -6.990 -6.990 -0.088) 9.885 9.071 ( -13.163 -13.163 13.899) 23.232 9.468 ( -17.456 -17.456 29.420) 38.405 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 18.823 9.990 -4.180) 21.716 1.210 ( 12.441 17.576 6.159) 22.397 1.647 ( 1.219 10.556 -2.526) 10.923 1.809 ( 9.001 -2.203 1.044) 9.326 1.933 ( 17.268 1.554 -2.838) 17.568 2.483 ( 9.730 3.501 2.465) 10.631 2.522 ( 5.031 4.448 -0.725) 6.754 2.734 ( 1.460 -1.056 9.163) 9.339 3.070 ( -3.271 -8.732 0.175) 9.326 3.531 ( -1.772 13.031 -1.362) 13.222 3.929 ( 18.724 -1.821 -4.810) 19.417 4.215 ( 1.497 12.763 0.856) 12.879 4.486 ( 4.910 1.424 -3.231) 6.048 4.702 ( -0.193 -0.929 -1.035) 1.404 4.989 ( 3.535 -0.430 -7.868) 8.636 5.123 ( -2.446 4.051 -1.056) 4.849 5.362 ( 2.983 -0.017 3.885) 4.898 5.463 ( -1.495 -2.770 3.720) 4.873 6.893 ( 1.569 -4.166 -1.435) 4.677 7.070 ( 4.922 -4.883 1.048) 7.012 8.251 ( 8.176 9.732 -3.338) 13.141 8.649 ( -16.793 -5.513 12.742) 21.789 8.862 ( -8.926 -12.357 0.829) 15.266 9.336 ( -1.879 5.384 3.778) 6.840 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 9.148 11.529 1.800) 14.827 1.527 ( 16.771 4.618 -3.848) 17.816 1.685 ( 3.464 10.164 -1.411) 10.831 1.859 ( -0.267 -1.819 -8.385) 8.584 2.249 ( 12.207 -0.701 -1.576) 12.328 2.513 ( -3.685 -2.453 7.555) 8.756 2.626 ( 6.213 6.270 -1.984) 9.048 3.002 ( -3.414 -6.996 0.317) 7.791 3.072 ( 22.100 3.658 7.175) 23.521 3.477 ( -3.420 11.489 0.583) 12.001 4.229 ( 3.961 8.339 -1.684) 9.385 4.299 ( 10.784 1.724 -4.083) 11.659 4.622 ( 9.900 0.295 -1.533) 10.022 4.684 ( -0.597 -0.315 4.601) 4.650 5.000 ( -3.609 3.850 -1.814) 5.580 5.107 ( 1.452 1.196 -7.851) 8.074 5.415 ( 3.998 -1.959 3.232) 5.502 5.514 ( 4.260 -1.133 5.214) 6.827 6.962 ( 5.192 -4.746 -0.700) 7.069 7.211 ( 8.405 -8.666 0.423) 12.080 8.165 ( -10.794 -3.586 4.822) 12.354 8.594 ( 5.103 10.439 -3.028) 12.008 8.659 ( -9.637 -13.129 0.230) 16.288 9.292 ( -2.758 9.799 0.890) 10.219 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 4.306 4.763 1.518) 6.598 1.658 ( -0.153 4.185 -0.831) 4.269 1.839 ( 3.454 3.520 -5.852) 7.652 1.958 ( 11.250 3.400 -3.450) 12.249 2.447 ( 5.887 -0.344 0.860) 5.959 2.481 ( 4.448 1.002 4.161) 6.172 2.769 ( 7.566 6.141 -2.155) 9.980 2.913 ( -5.011 -4.295 0.385) 6.611 3.376 ( -2.842 5.979 -0.153) 6.622 3.421 ( 4.962 3.252 0.040) 5.933 4.297 ( 3.965 8.808 -0.952) 9.706 4.476 ( 8.284 1.449 -0.738) 8.442 4.676 ( 1.422 -0.085 5.372) 5.557 4.893 ( -2.172 5.173 0.069) 5.611 4.939 ( 12.919 -0.035 0.101) 12.920 5.133 ( 0.880 0.245 -5.440) 5.516 5.510 ( 3.572 -2.144 0.890) 4.260 5.597 ( 3.860 -1.737 3.580) 5.544 7.111 ( 9.100 -5.585 -0.209) 10.680 7.410 ( 10.620 -11.474 -0.024) 15.634 7.966 ( -8.464 -3.546 0.966) 9.228 8.412 ( -12.126 -17.834 -0.184) 21.566 8.739 ( 6.353 15.178 -2.735) 16.679 9.217 ( -4.480 12.847 0.074) 13.606 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 2.844 -0.072 1.250) 3.107 1.633 ( -1.773 1.369 0.441) 2.283 1.909 ( 3.684 7.151 -1.349) 8.157 2.054 ( -1.316 3.420 4.162) 5.545 2.557 ( 5.710 0.410 0.324) 5.733 2.720 ( 15.712 1.287 -4.815) 16.484 2.799 ( -5.390 -1.668 0.349) 5.653 2.936 ( 8.359 6.050 -1.599) 10.442 3.252 ( -7.130 6.377 -0.369) 9.573 3.375 ( -9.412 -0.051 -5.618) 10.962 4.399 ( 5.773 6.425 -0.347) 8.644 4.627 ( -0.239 -0.330 1.994) 2.035 4.731 ( 6.959 4.264 4.443) 9.293 4.842 ( 0.382 6.432 1.144) 6.544 5.132 ( 1.904 0.848 -1.854) 2.789 5.201 ( 5.593 -2.286 1.813) 6.308 5.557 ( 2.548 -1.381 -1.508) 3.267 5.663 ( 1.484 -3.329 0.498) 3.678 7.329 ( 11.510 -6.566 -0.104) 13.251 7.645 ( 11.840 -13.837 -0.299) 18.214 7.787 ( -9.281 -4.682 -0.250) 10.398 8.155 ( -12.458 -18.078 -0.382) 21.958 8.865 ( 5.919 16.259 -1.855) 17.402 9.110 ( -5.652 15.079 -0.408) 16.108 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -2.479 -0.733 1.468) 2.973 1.589 ( 2.479 -0.733 1.468) 2.973 1.989 ( -3.905 6.529 2.853) 8.125 1.989 ( 3.905 6.529 2.853) 8.125 2.675 ( -5.753 -0.243 0.162) 5.760 2.675 ( 5.753 -0.243 0.162) 5.760 3.057 ( -12.125 0.759 -5.789) 13.457 3.057 ( 12.125 0.759 -5.789) 13.457 3.128 ( -9.469 5.539 -1.972) 11.146 3.128 ( 9.469 5.539 -1.972) 11.146 4.528 ( -6.336 3.892 0.673) 7.466 4.528 ( 6.336 3.892 0.673) 7.466 4.848 ( -2.001 4.103 2.370) 5.144 4.848 ( 2.001 4.103 2.370) 5.144 5.196 ( -4.030 0.035 2.005) 4.501 5.196 ( 4.030 0.035 2.005) 4.501 5.638 ( -3.696 -3.078 -1.929) 5.182 5.638 ( 3.696 -3.078 -1.929) 5.182 7.571 ( -11.372 -6.346 -0.255) 13.025 7.571 ( 11.372 -6.346 -0.255) 13.025 7.897 ( -12.336 -16.204 -0.424) 20.370 7.897 ( 12.336 -16.204 -0.424) 20.370 8.988 ( -5.976 16.289 -1.003) 17.380 8.988 ( 5.976 16.289 -1.003) 17.380 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 14.152 14.152 -8.271) 21.655 1.568 ( 13.500 13.500 4.190) 19.546 1.720 ( -1.753 -1.753 -6.000) 6.492 1.901 ( 5.828 5.828 0.171) 8.244 2.005 ( 8.893 8.893 -2.115) 12.753 2.507 ( -1.768 -1.768 4.580) 5.218 2.643 ( 6.293 6.293 -1.151) 8.973 2.852 ( 13.693 13.693 10.750) 22.149 2.933 ( -4.332 -4.332 1.023) 6.211 3.860 ( 9.418 9.418 -1.128) 13.367 3.880 ( 5.018 5.018 -3.222) 7.794 4.427 ( 6.602 6.602 3.120) 9.845 4.532 ( 3.201 3.201 -2.224) 5.044 4.690 ( -0.332 -0.332 -0.267) 0.540 5.009 ( 2.376 2.376 -10.694) 11.209 5.185 ( 1.384 1.384 -1.862) 2.702 5.355 ( -1.089 -1.089 1.478) 2.135 5.427 ( 0.964 0.964 7.049) 7.180 6.796 ( -3.257 -3.257 -1.900) 4.982 7.048 ( 1.902 1.902 1.573) 3.116 8.256 ( -8.794 -8.794 7.427) 14.486 8.589 ( -13.517 -13.517 -0.173) 19.116 8.688 ( 9.178 9.178 -1.951) 13.125 9.428 ( 3.372 3.372 1.426) 4.977 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 5.683 7.749 -6.821) 11.784 1.640 ( 2.733 3.056 -3.062) 5.117 1.847 ( 8.765 6.366 -2.251) 11.064 1.951 ( 2.603 10.904 0.239) 11.213 2.253 ( 11.640 1.601 -2.329) 11.978 2.468 ( -0.771 -1.231 7.531) 7.670 2.776 ( 6.583 7.512 -1.131) 10.052 2.873 ( -1.950 -4.457 0.902) 4.948 3.192 ( 15.749 7.478 5.394) 18.250 3.775 ( -5.516 15.706 0.387) 16.651 4.230 ( 15.300 -2.170 -2.711) 15.690 4.505 ( 1.951 11.131 1.665) 11.423 4.639 ( 7.638 1.575 -1.228) 7.895 4.684 ( 0.490 0.421 4.537) 4.582 5.068 ( 2.305 2.364 -7.911) 8.572 5.174 ( -1.895 5.172 -2.257) 5.953 5.363 ( 2.724 -2.680 0.330) 3.835 5.488 ( 3.711 -1.273 5.382) 6.660 6.785 ( 2.165 -9.880 -1.364) 10.206 7.128 ( 5.596 0.014 1.055) 5.695 8.052 ( -9.499 -6.494 3.185) 11.939 8.301 ( -14.076 -17.869 -0.097) 22.748 8.894 ( 9.446 14.003 -2.595) 17.090 9.472 ( 0.842 7.317 0.558) 7.386 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -1.257 2.161 -1.962) 3.178 1.709 ( -0.454 0.955 -1.065) 1.501 1.990 ( 5.623 9.584 -2.045) 11.299 2.073 ( 7.075 7.323 -0.284) 10.186 2.450 ( 7.035 0.976 -0.456) 7.117 2.524 ( 7.697 3.373 3.156) 8.976 2.827 ( -2.292 -3.210 0.657) 3.999 2.925 ( 7.379 8.089 -1.187) 11.013 3.393 ( 2.158 -0.281 -2.262) 3.138 3.647 ( -6.773 13.337 2.494) 15.164 4.467 ( 7.049 4.054 -1.284) 8.233 4.558 ( 4.904 8.721 1.162) 10.073 4.715 ( 3.781 3.994 4.570) 7.151 4.878 ( 12.964 -2.432 1.130) 13.239 5.068 ( -1.814 7.796 -2.454) 8.372 5.154 ( 0.195 2.247 -3.686) 4.321 5.447 ( 4.364 -3.818 -0.921) 5.871 5.552 ( 2.102 -2.460 3.386) 4.683 6.878 ( 6.609 -14.724 -0.691) 16.154 7.273 ( 8.234 -2.128 0.402) 8.514 7.852 ( -10.894 -8.369 0.521) 13.747 8.027 ( -11.417 -17.424 -0.214) 20.832 9.070 ( 7.530 15.512 -1.987) 17.357 9.464 ( -1.563 10.599 0.148) 10.714 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 1.124 0.783 0.862) 1.618 1.657 ( -3.585 0.685 2.195) 4.259 2.088 ( 3.820 9.186 -0.460) 9.959 2.159 ( 1.278 6.251 2.152) 6.734 2.575 ( 5.392 1.429 0.136) 5.580 2.748 ( 3.779 0.375 -1.790) 4.199 2.784 ( 6.856 1.656 -1.229) 7.160 3.092 ( 8.630 8.323 -0.704) 12.011 3.307 ( -8.791 -1.054 -5.824) 10.598 3.485 ( -9.007 9.904 2.065) 13.545 4.558 ( 3.623 7.703 -0.183) 8.514 4.653 ( 1.545 3.242 2.817) 4.564 4.853 ( 8.520 7.653 2.641) 11.753 5.006 ( -0.881 8.181 -1.100) 8.302 5.136 ( 7.380 -2.321 1.040) 7.806 5.163 ( 0.856 1.189 -1.945) 2.435 5.514 ( 2.027 -3.036 -1.246) 3.857 5.574 ( 0.115 -4.495 1.405) 4.710 7.054 ( 10.209 -17.944 -0.163) 20.645 7.460 ( 9.456 -4.440 -0.140) 10.447 7.584 ( -14.104 -16.473 0.171) 21.687 7.833 ( -8.266 -10.413 -0.651) 13.311 9.210 ( 6.052 15.900 -1.325) 17.065 9.411 ( -3.495 13.272 -0.205) 13.726 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -3.119 0.421 2.653) 4.117 1.583 ( 3.119 0.421 2.653) 4.117 2.148 ( -1.932 8.060 1.472) 8.418 2.148 ( 1.932 8.060 1.472) 8.418 2.677 ( -4.487 0.618 0.126) 4.531 2.677 ( 4.487 0.618 0.126) 4.531 3.067 ( -13.411 0.590 -5.695) 14.582 3.067 ( 13.411 0.590 -5.695) 14.582 3.286 ( -9.622 8.694 0.524) 12.979 3.286 ( 9.622 8.694 0.524) 12.979 4.630 ( -2.918 5.589 1.379) 6.454 4.630 ( 2.918 5.589 1.379) 6.454 4.977 ( -2.758 8.114 -0.076) 8.570 4.977 ( 2.758 8.114 -0.076) 8.570 5.194 ( -1.365 -0.386 1.025) 1.750 5.194 ( 1.365 -0.386 1.025) 1.750 5.554 ( -1.901 -4.595 -0.635) 5.013 5.554 ( 1.901 -4.595 -0.635) 5.013 7.297 ( -13.043 -18.967 0.102) 23.019 7.297 ( 13.043 -18.967 0.102) 23.019 7.655 ( -9.066 -6.954 -0.538) 11.439 7.655 ( 9.066 -6.954 -0.538) 11.439 9.323 ( -4.882 15.129 -0.689) 15.912 9.323 ( 4.882 15.129 -0.689) 15.912 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -1.610 -1.610 -6.098) 6.509 1.695 ( 3.116 3.116 -3.661) 5.729 2.026 ( 8.623 8.623 2.707) 12.491 2.131 ( 5.779 5.779 -1.097) 8.246 2.345 ( 7.231 7.231 -2.134) 10.446 2.486 ( 3.528 3.528 5.973) 7.783 2.808 ( -1.636 -1.636 0.880) 2.475 2.936 ( 7.372 7.372 -0.758) 10.454 3.342 ( 5.574 5.574 1.276) 7.985 4.000 ( 0.990 0.990 2.203) 2.610 4.266 ( 9.555 9.555 -1.242) 13.570 4.693 ( 6.131 6.131 4.321) 9.688 4.695 ( 4.462 4.462 -1.175) 6.418 4.719 ( 3.936 3.936 3.637) 6.649 5.115 ( 2.364 2.364 -6.795) 7.573 5.276 ( 2.979 2.979 -2.601) 4.951 5.324 ( -0.157 -0.157 -1.930) 1.943 5.473 ( 0.261 0.261 5.120) 5.133 6.628 ( -4.663 -4.663 -0.854) 6.649 7.169 ( 3.536 3.536 0.693) 5.048 7.917 ( -6.569 -6.569 1.178) 9.365 7.921 ( -18.228 -18.228 -0.170) 25.778 9.158 ( 11.243 11.243 -1.936) 16.018 9.592 ( 4.252 4.252 0.353) 6.024 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -0.817 1.281 -2.626) 3.034 1.714 ( -1.177 -0.317 0.644) 1.378 2.173 ( 5.479 7.393 0.935) 9.249 2.224 ( 3.767 6.282 0.151) 7.327 2.500 ( 6.778 3.894 -1.401) 7.942 2.624 ( 9.425 6.297 1.939) 11.500 2.784 ( -0.912 -0.963 0.666) 1.484 3.090 ( 7.520 7.494 -0.673) 10.638 3.384 ( -1.695 -0.749 -2.775) 3.337 3.889 ( -8.813 8.095 3.660) 12.514 4.515 ( 10.815 2.473 -0.743) 11.119 4.759 ( 1.949 8.440 2.145) 8.924 4.825 ( 7.905 4.137 -0.208) 8.924 4.873 ( 9.438 5.327 4.002) 11.553 5.159 ( 1.563 1.729 -4.081) 4.700 5.273 ( -1.385 7.409 -2.138) 7.835 5.365 ( 2.560 -3.244 -1.233) 4.312 5.501 ( 1.716 -2.357 2.701) 3.974 6.596 ( 1.493 -11.352 -0.311) 11.454 7.266 ( 5.715 0.920 0.269) 5.795 7.538 ( -18.097 -19.440 -0.039) 26.559 7.796 ( -5.649 -6.852 0.084) 8.880 9.360 ( 8.286 12.244 -1.400) 14.851 9.650 ( 1.332 7.245 0.179) 7.368 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 1.003 2.520 0.654) 2.790 1.667 ( -2.865 0.504 2.979) 4.164 2.259 ( 2.940 6.810 0.199) 7.420 2.285 ( 1.910 5.366 1.079) 5.797 2.620 ( 4.858 2.904 -0.464) 5.679 2.751 ( -1.385 0.607 -0.083) 1.515 2.857 ( 11.297 4.681 -1.179) 12.285 3.254 ( 7.675 6.166 -0.586) 9.862 3.285 ( -6.456 0.172 -3.850) 7.519 3.679 ( -10.838 7.570 2.577) 13.469 4.676 ( 5.229 4.316 0.140) 6.781 4.777 ( -0.125 7.562 2.276) 7.898 5.013 ( 8.851 1.576 -1.047) 9.051 5.066 ( 8.026 5.998 1.745) 10.171 5.176 ( 0.128 1.250 -2.101) 2.448 5.241 ( -1.629 8.158 -1.432) 8.441 5.419 ( 2.480 -5.038 0.291) 5.622 5.512 ( -0.944 -1.681 1.397) 2.381 6.685 ( 7.034 -16.352 0.063) 17.801 7.180 ( -16.017 -20.309 0.099) 25.865 7.399 ( 6.843 -2.013 -0.017) 7.133 7.676 ( -6.046 -6.183 -0.206) 8.650 9.505 ( 5.749 12.333 -0.900) 13.636 9.650 ( -1.244 9.703 -0.064) 9.783 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -2.438 2.012 2.755) 4.193 1.609 ( 2.438 2.012 2.755) 4.193 2.297 ( -0.720 5.918 0.735) 6.007 2.297 ( 0.720 5.918 0.735) 6.007 2.703 ( -3.164 1.853 -0.094) 3.668 2.703 ( 3.164 1.853 -0.094) 3.668 3.091 ( -10.637 1.844 -3.412) 11.322 3.091 ( 10.637 1.844 -3.412) 11.322 3.456 ( -10.386 7.019 0.856) 12.564 3.456 ( 10.386 7.019 0.856) 12.564 4.752 ( -2.358 6.022 1.340) 6.605 4.752 ( 2.358 6.022 1.340) 6.605 5.138 ( -2.535 2.302 -1.962) 3.946 5.138 ( 2.535 2.302 -1.962) 3.946 5.198 ( -2.820 5.127 0.184) 5.854 5.198 ( 2.820 5.127 0.184) 5.854 5.470 ( -2.563 -2.870 1.169) 4.021 5.470 ( 2.563 -2.870 1.169) 4.021 6.885 ( -12.130 -19.349 0.179) 22.837 6.885 ( 12.130 -19.349 0.179) 22.837 7.542 ( -6.800 -4.593 -0.171) 8.208 7.542 ( 6.800 -4.593 -0.171) 8.208 9.600 ( -3.513 11.458 -0.432) 11.993 9.600 ( 3.513 11.458 -0.432) 11.993 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 1.590 1.590 -1.148) 2.525 1.701 ( -0.790 -0.790 1.965) 2.260 2.294 ( 4.389 4.389 1.768) 6.454 2.322 ( 3.446 3.446 0.148) 4.876 2.598 ( 4.964 4.964 -1.412) 7.161 2.777 ( 0.037 0.037 0.463) 0.466 2.782 ( 8.632 8.632 0.821) 12.235 3.235 ( 6.671 6.671 -0.661) 9.457 3.354 ( -2.350 -2.350 -3.122) 4.560 3.926 ( -4.297 -4.297 3.677) 7.102 4.615 ( 6.979 6.979 -1.182) 9.941 4.865 ( 3.761 3.761 -1.270) 5.468 4.923 ( 4.786 4.786 5.052) 8.446 5.066 ( 10.264 10.264 1.109) 14.558 5.171 ( -0.341 -0.341 -2.474) 2.520 5.309 ( -0.152 -0.152 -0.668) 0.702 5.421 ( 3.743 3.743 -2.994) 6.082 5.461 ( -0.557 -0.557 2.592) 2.709 6.427 ( -4.750 -4.750 0.087) 6.718 7.135 ( -18.702 -18.702 -0.007) 26.449 7.304 ( 2.585 2.585 0.132) 3.659 7.670 ( -5.593 -5.593 0.125) 7.910 9.576 ( 8.604 8.604 -0.940) 12.204 9.765 ( 3.877 3.877 0.144) 5.485 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 1.465 2.980 0.726) 3.399 1.683 ( -0.984 1.045 2.373) 2.774 2.362 ( 2.277 3.263 1.087) 4.124 2.374 ( 1.601 3.212 0.560) 3.632 2.690 ( 3.746 3.584 -0.770) 5.241 2.774 ( -0.480 1.341 0.120) 1.430 2.971 ( 9.105 6.186 -0.377) 11.014 3.277 ( -4.844 0.499 -2.709) 5.573 3.382 ( 7.483 4.545 -0.701) 8.783 3.766 ( -9.713 0.475 1.731) 9.878 4.760 ( 6.273 3.755 -0.414) 7.323 4.915 ( -0.289 4.914 -0.338) 4.934 5.011 ( 4.704 1.963 3.491) 6.178 5.147 ( -0.908 -3.340 0.698) 3.531 5.265 ( 6.643 8.899 -2.002) 11.284 5.339 ( 2.870 0.250 0.232) 2.890 5.411 ( -0.999 4.370 0.644) 4.529 5.498 ( 0.674 1.122 -0.734) 1.501 6.402 ( 2.321 -10.603 0.289) 10.858 6.780 ( -15.095 -17.763 0.134) 23.311 7.371 ( 3.812 -0.673 0.114) 3.873 7.559 ( -5.080 -5.059 0.180) 7.171 9.719 ( 5.271 8.350 -0.551) 9.890 9.812 ( 0.733 5.949 0.014) 5.994 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -1.187 2.673 1.974) 3.528 1.660 ( 1.187 2.673 1.974) 3.528 2.388 ( -0.260 2.921 0.708) 3.016 2.388 ( 0.260 2.921 0.708) 3.016 2.750 ( -1.974 2.465 -0.229) 3.167 2.750 ( 1.974 2.465 -0.229) 3.167 3.147 ( -7.569 3.505 -1.702) 8.514 3.147 ( 7.569 3.505 -1.702) 8.514 3.560 ( -9.588 2.802 0.074) 9.989 3.560 ( 9.588 2.802 0.074) 9.989 4.866 ( -3.893 4.312 0.290) 5.817 4.866 ( 3.893 4.312 0.290) 5.817 5.103 ( -3.504 -1.915 1.724) 4.349 5.103 ( 3.504 -1.915 1.724) 4.349 5.345 ( -2.212 4.240 -1.217) 4.935 5.345 ( 2.212 4.240 -1.217) 4.935 5.462 ( -3.852 3.263 0.326) 5.058 5.462 ( 3.852 3.263 0.326) 5.058 6.523 ( -9.314 -15.078 0.270) 17.724 6.523 ( 9.314 -15.078 0.270) 17.724 7.459 ( -4.595 -3.398 0.167) 5.717 7.459 ( 4.595 -3.398 0.167) 5.717 9.797 ( -2.239 7.461 -0.224) 7.793 9.797 ( 2.239 7.461 -0.224) 7.793 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 1.868 1.868 1.130) 2.874 1.705 ( 0.848 0.848 1.257) 1.737 2.408 ( 1.456 1.456 1.305) 2.438 2.419 ( 1.156 1.156 0.677) 1.769 2.757 ( 2.680 2.680 -0.526) 3.826 2.797 ( 0.688 0.688 0.081) 0.976 3.107 ( 6.678 6.678 -0.474) 9.456 3.284 ( -0.516 -0.516 -1.876) 2.013 3.463 ( 3.995 3.995 -1.201) 5.775 3.707 ( -5.536 -5.536 0.015) 7.829 4.834 ( 3.566 3.566 -0.176) 5.047 4.966 ( -0.535 -0.535 -2.052) 2.187 5.077 ( 2.541 2.541 5.119) 6.255 5.090 ( -0.158 -0.158 4.351) 4.356 5.336 ( 1.118 1.118 -0.090) 1.584 5.396 ( 0.074 0.074 -0.097) 0.142 5.481 ( 5.322 5.322 -0.349) 7.534 5.560 ( 2.648 2.648 -3.102) 4.862 6.257 ( -3.184 -3.184 0.382) 4.520 6.461 ( -12.516 -12.516 0.226) 17.701 7.372 ( 0.792 0.792 0.276) 1.153 7.467 ( -3.772 -3.772 0.388) 5.349 9.853 ( 4.589 4.589 -0.279) 6.496 9.898 ( 2.359 2.359 0.010) 3.336 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -0.499 1.814 1.060) 2.159 1.709 ( 0.499 1.814 1.060) 2.159 2.427 ( -0.293 0.985 1.029) 1.455 2.427 ( 0.293 0.985 1.029) 1.455 2.795 ( -0.947 1.722 -0.148) 1.971 2.795 ( 0.947 1.722 -0.148) 1.971 3.230 ( -4.675 4.176 -1.121) 6.368 3.230 ( 4.675 4.176 -1.121) 6.368 3.573 ( -6.507 -1.189 -1.107) 6.707 3.573 ( 6.507 -1.189 -1.107) 6.707 4.910 ( -3.630 0.280 -0.210) 3.647 4.910 ( 3.630 0.280 -0.210) 3.647 5.104 ( -0.622 1.717 4.562) 4.914 5.104 ( 0.622 1.717 4.562) 4.914 5.367 ( -1.818 -0.325 0.526) 1.920 5.367 ( 1.818 -0.325 0.526) 1.920 5.568 ( -2.064 4.675 -2.553) 5.713 5.568 ( 2.064 4.675 -2.553) 5.713 6.276 ( -5.079 -8.427 0.330) 9.845 6.276 ( 5.079 -8.427 0.330) 9.845 7.404 ( -2.312 -1.816 0.399) 2.966 7.404 ( 2.312 -1.816 0.399) 2.966 9.911 ( -1.086 3.635 -0.089) 3.795 9.911 ( 1.086 3.635 -0.089) 3.795 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 0.000 0.000 0.679) 0.679 1.729 ( 0.000 0.000 0.679) 0.679 2.436 ( 0.000 0.000 1.203) 1.203 2.436 ( 0.000 0.000 1.203) 1.203 2.814 ( 0.000 0.000 -0.072) 0.072 2.814 ( 0.000 0.000 -0.072) 0.072 3.285 ( 0.000 0.000 -1.049) 1.049 3.285 ( 0.000 0.000 -1.049) 1.049 3.548 ( 0.000 0.000 -1.652) 1.652 3.548 ( 0.000 0.000 -1.652) 1.652 4.909 ( 0.000 0.000 0.503) 0.503 4.909 ( 0.000 0.000 0.503) 0.503 5.130 ( 0.000 0.000 4.984) 4.984 5.130 ( 0.000 0.000 4.984) 4.984 5.361 ( 0.000 0.000 0.488) 0.488 5.361 ( 0.000 0.000 0.488) 0.488 5.619 ( 0.000 0.000 -3.041) 3.041 5.619 ( 0.000 0.000 -3.041) 3.041 6.186 ( 0.000 0.000 0.347) 0.347 6.186 ( 0.000 0.000 0.347) 0.347 7.385 ( 0.000 0.000 0.482) 0.482 7.385 ( 0.000 0.000 0.482) 0.482 9.949 ( 0.000 0.000 -0.043) 0.043 9.949 ( 0.000 0.000 -0.043) 0.043 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 0.000 15.049) 15.049 0.788 ( -0.000 0.000 15.049) 15.049 1.433 ( 0.000 0.000 34.101) 34.101 1.433 ( -0.000 0.000 -2.897) 2.897 1.433 ( 0.000 0.000 -2.897) 2.897 2.324 ( 0.000 0.000 -1.862) 1.862 2.324 ( 0.000 0.000 -1.862) 1.862 2.736 ( -0.000 0.000 -23.957) 23.957 3.312 ( 0.000 0.000 -3.526) 3.526 3.312 ( -0.000 -0.000 -3.526) 3.526 3.348 ( 0.000 0.000 0.410) 0.410 4.045 ( 0.000 0.000 2.402) 2.402 4.045 ( 0.000 0.000 2.402) 2.402 4.840 ( -0.000 0.000 0.169) 0.169 5.138 ( 0.000 0.000 -0.457) 0.457 5.138 ( 0.000 0.000 -0.457) 0.457 5.321 ( 0.000 0.000 6.928) 6.928 5.652 ( 0.000 0.000 -3.554) 3.554 6.907 ( -0.000 -0.000 -0.784) 0.784 7.028 ( 0.000 0.000 0.301) 0.301 7.028 ( -0.000 0.000 0.301) 0.301 9.163 ( 0.000 0.000 -0.041) 0.041 9.163 ( 0.000 0.000 -0.041) 0.041 11.375 ( -0.000 0.000 0.400) 0.400 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 6.914 0.000 17.929) 19.216 0.886 ( 8.560 0.000 13.183) 15.718 1.446 ( 1.205 0.000 -2.828) 3.074 1.483 ( 10.198 0.000 -4.213) 11.034 1.685 ( 14.350 0.000 15.681) 21.256 2.340 ( 1.600 0.000 -2.085) 2.628 2.372 ( 5.931 0.000 2.083) 6.286 2.769 ( 2.907 0.000 -13.451) 13.761 3.258 ( -4.018 0.000 -0.943) 4.127 3.327 ( 1.255 0.000 -2.891) 3.151 3.479 ( 12.582 0.000 -4.270) 13.287 4.043 ( -0.165 0.000 1.913) 1.920 4.209 ( 12.746 0.000 0.132) 12.746 4.792 ( -5.842 0.000 0.149) 5.844 4.962 ( -8.929 0.000 0.168) 8.930 5.118 ( -1.918 0.000 -0.325) 1.945 5.365 ( 3.147 0.000 4.172) 5.226 5.548 ( -3.720 0.000 -2.843) 4.682 6.903 ( 0.105 0.000 -0.821) 0.828 7.065 ( 3.547 0.000 0.269) 3.557 7.495 ( 30.072 0.000 -3.149) 30.236 9.129 ( -3.705 0.000 0.208) 3.711 9.130 ( -3.174 0.000 -0.043) 3.175 10.516 ( -61.990 0.000 18.930) 64.816 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 13.081 0.000 9.159) 15.969 1.100 ( 11.157 0.000 9.975) 14.966 1.481 ( 2.120 0.000 -2.622) 3.372 1.646 ( 2.695 0.000 -15.339) 15.573 1.988 ( 14.818 0.000 4.462) 15.476 2.393 ( 3.543 0.000 -2.610) 4.401 2.590 ( 11.209 0.000 6.672) 13.045 2.869 ( 9.075 0.000 3.667) 9.788 3.178 ( -3.785 0.000 -1.077) 3.935 3.356 ( 1.231 0.000 -1.207) 1.724 3.829 ( 19.743 0.000 -5.785) 20.573 4.045 ( 0.602 0.000 0.617) 0.862 4.453 ( 8.246 0.000 2.341) 8.572 4.688 ( -0.047 0.000 -3.348) 3.348 4.876 ( -1.400 0.000 -5.795) 5.961 5.059 ( -3.825 0.000 0.008) 3.825 5.438 ( 3.825 0.000 3.722) 5.337 5.538 ( 2.209 0.000 1.138) 2.485 6.922 ( 2.013 0.000 -0.438) 2.060 7.174 ( 6.954 0.000 0.191) 6.957 7.997 ( 17.735 0.000 -2.753) 17.948 8.926 ( -20.256 0.000 4.565) 20.764 9.032 ( -6.207 0.000 -0.046) 6.208 9.466 ( -30.228 0.000 11.335) 32.283 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 9.272 0.000 7.041) 11.643 1.409 ( 17.938 0.000 -1.677) 18.016 1.531 ( 2.545 0.000 -2.179) 3.351 1.655 ( 0.246 0.000 -12.125) 12.128 2.258 ( 10.702 0.000 0.169) 10.703 2.491 ( 5.971 0.000 -3.009) 6.686 2.674 ( -1.234 0.000 5.162) 5.308 3.089 ( -4.683 0.000 -0.224) 4.688 3.180 ( 15.549 0.000 6.189) 16.736 3.362 ( -0.947 0.000 0.587) 1.115 4.079 ( 2.964 0.000 -0.715) 3.049 4.228 ( 16.829 0.000 -1.344) 16.883 4.581 ( 8.033 0.000 -2.086) 8.299 4.750 ( 3.066 0.000 2.002) 3.662 4.910 ( 4.771 0.000 -8.865) 10.068 4.960 ( -5.628 0.000 0.390) 5.642 5.528 ( 4.628 0.000 4.341) 6.345 5.607 ( 3.611 0.000 2.769) 4.550 6.999 ( 5.687 0.000 -0.009) 5.687 7.351 ( 9.958 0.000 0.103) 9.959 8.239 ( 2.600 0.000 1.909) 3.225 8.439 ( -15.190 0.000 -0.079) 15.190 8.874 ( -8.950 0.000 -0.048) 8.950 9.161 ( -7.757 0.000 1.290) 7.864 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 5.809 0.000 4.107) 7.114 1.582 ( 2.168 0.000 -1.287) 2.522 1.699 ( 4.626 0.000 -4.013) 6.124 1.794 ( 17.785 0.000 -7.204) 19.189 2.438 ( 7.185 0.000 -0.761) 7.226 2.611 ( -3.709 0.000 6.465) 7.453 2.640 ( 8.261 0.000 -2.808) 8.725 2.973 ( -6.352 0.000 0.424) 6.367 3.308 ( -4.340 0.000 1.160) 4.492 3.356 ( -0.010 0.000 -3.704) 3.704 4.172 ( 5.941 0.000 -0.999) 6.024 4.526 ( 13.554 0.000 6.713) 15.126 4.743 ( 4.657 0.000 0.305) 4.667 4.827 ( -7.156 0.000 0.653) 7.186 4.929 ( 15.572 0.000 -2.780) 15.818 5.008 ( 3.986 0.000 -5.470) 6.768 5.596 ( 0.956 0.000 3.830) 3.948 5.671 ( 2.501 0.000 1.869) 3.123 7.159 ( 9.540 0.000 0.172) 9.541 7.583 ( 12.221 0.000 0.033) 12.221 8.028 ( -11.488 0.000 1.457) 11.580 8.470 ( 6.197 0.000 -3.716) 7.225 8.664 ( -11.234 0.000 -0.049) 11.234 9.016 ( -6.777 0.000 -0.103) 6.778 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 3.104 0.000 1.671) 3.525 1.613 ( 0.715 0.000 -0.326) 0.785 1.835 ( 8.110 0.000 2.684) 8.543 2.063 ( 4.971 0.000 -1.393) 5.163 2.565 ( 4.352 0.000 0.764) 4.419 2.619 ( 8.562 0.000 -2.399) 8.892 2.825 ( 9.348 0.000 -1.964) 9.552 2.832 ( -7.008 0.000 0.823) 7.056 3.186 ( -7.190 0.000 0.452) 7.204 3.212 ( -12.331 0.000 -8.875) 15.193 4.318 ( 7.903 0.000 -0.389) 7.912 4.667 ( -8.208 0.000 0.653) 8.234 4.764 ( 7.535 0.000 4.134) 8.595 4.843 ( 4.585 0.000 3.725) 5.907 5.099 ( 6.443 0.000 0.158) 6.445 5.237 ( 11.218 0.000 -2.250) 11.441 5.569 ( -2.249 0.000 2.097) 3.075 5.689 ( -1.390 0.000 -1.454) 2.011 7.382 ( 11.475 0.000 -0.052) 11.476 7.822 ( -9.315 0.000 -0.447) 9.326 7.851 ( 13.489 0.000 -0.012) 13.489 8.412 ( -12.876 0.000 -0.045) 12.876 8.598 ( 6.201 0.000 -2.443) 6.665 8.873 ( -6.935 0.000 -0.704) 6.971 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -1.159 0.000 0.401) 1.226 1.608 ( 1.159 0.000 0.401) 1.226 2.007 ( -7.401 0.000 5.053) 8.961 2.007 ( 7.401 0.000 5.053) 8.961 2.685 ( -6.615 0.000 0.634) 6.645 2.685 ( 6.615 0.000 0.634) 6.645 2.904 ( -15.973 0.000 -9.273) 18.469 2.904 ( 15.973 0.000 -9.273) 18.469 3.017 ( -8.916 0.000 -0.765) 8.949 3.017 ( 8.916 0.000 -0.765) 8.949 4.491 ( -8.556 0.000 0.293) 8.561 4.491 ( 8.556 0.000 0.293) 8.561 4.861 ( -2.427 0.000 1.869) 3.063 4.861 ( 2.427 0.000 1.869) 3.063 5.270 ( -7.149 0.000 4.952) 8.696 5.270 ( 7.149 0.000 4.952) 8.696 5.609 ( -5.499 0.000 -3.798) 6.683 5.609 ( 5.499 0.000 -3.798) 6.683 7.616 ( -10.741 0.000 -0.475) 10.751 7.616 ( 10.741 0.000 -0.475) 10.751 8.135 ( -13.683 0.000 -0.035) 13.683 8.135 ( 13.683 0.000 -0.035) 13.683 8.731 ( -6.674 0.000 -1.401) 6.819 8.731 ( 6.674 0.000 -1.401) 6.819 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 4.224 4.224 16.067) 17.141 1.120 ( 12.918 12.918 9.670) 20.670 1.465 ( 3.759 3.759 -10.463) 11.736 1.602 ( 7.193 7.193 -3.112) 10.638 1.749 ( 6.255 6.255 11.326) 14.371 2.402 ( 3.701 3.701 -1.607) 5.476 2.410 ( 6.416 6.416 6.362) 11.081 2.784 ( 1.780 1.780 -6.463) 6.936 3.165 ( -5.344 -5.344 0.256) 7.562 3.473 ( 7.099 7.099 -6.357) 11.883 3.493 ( 6.362 6.362 -1.741) 9.165 4.203 ( 6.291 6.291 2.228) 9.172 4.228 ( 7.623 7.623 -2.357) 11.035 4.723 ( -5.834 -5.834 -0.312) 8.256 4.895 ( -3.186 -3.186 -1.771) 4.841 5.134 ( -0.112 -0.112 -0.914) 0.927 5.385 ( 1.823 1.823 3.581) 4.413 5.520 ( -1.544 -1.544 -1.244) 2.513 6.857 ( -2.022 -2.022 -1.749) 3.352 7.042 ( 0.522 0.522 1.280) 1.477 7.817 ( 21.775 21.775 -3.092) 30.950 9.016 ( -7.032 -7.032 -0.089) 9.946 9.158 ( -2.338 -2.338 1.158) 3.504 10.007 ( -38.457 -38.457 19.659) 57.830 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 12.850 2.241 5.524) 14.166 1.349 ( 9.142 16.088 7.224) 19.864 1.526 ( 2.070 2.010 -10.902) 11.277 1.726 ( 2.393 7.957 -5.439) 9.930 1.949 ( 13.339 -2.422 2.065) 13.714 2.479 ( 4.325 6.682 -1.547) 8.109 2.601 ( 7.006 0.735 5.489) 8.931 2.897 ( 11.632 3.974 7.525) 14.412 3.076 ( -3.364 -6.995 0.363) 7.770 3.496 ( 0.474 12.339 -2.123) 12.529 3.829 ( 19.201 -0.064 -4.832) 19.799 4.222 ( 0.316 13.998 -0.028) 14.001 4.467 ( 7.509 1.190 1.890) 7.834 4.661 ( 2.661 -1.893 -3.912) 5.096 4.855 ( -0.638 -1.364 -5.018) 5.239 5.100 ( -2.968 2.928 -1.033) 4.295 5.427 ( 2.017 -1.336 2.702) 3.627 5.526 ( 2.412 -0.677 2.311) 3.408 6.860 ( 2.220 -5.698 -1.630) 6.329 7.094 ( 4.382 -3.425 1.225) 5.695 8.209 ( 14.787 15.561 -1.258) 21.503 8.806 ( -17.681 -9.554 2.671) 20.274 8.915 ( -17.219 -13.472 4.482) 22.318 9.432 ( -11.355 -0.475 5.292) 12.536 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 13.066 1.259 -1.884) 13.261 1.504 ( 6.549 7.499 1.234) 10.033 1.602 ( 5.987 5.103 -6.750) 10.365 1.745 ( 1.237 9.685 -2.316) 10.034 2.220 ( 11.592 -2.376 -1.266) 11.901 2.584 ( 5.857 7.406 -1.892) 9.630 2.645 ( -0.974 -2.260 5.203) 5.756 3.009 ( -3.442 -6.138 0.403) 7.049 3.211 ( 13.942 2.971 6.030) 15.478 3.489 ( -1.522 11.305 0.469) 11.417 4.201 ( 10.057 3.897 -0.509) 10.797 4.252 ( 8.106 8.301 -1.018) 11.647 4.581 ( 7.440 0.219 -2.461) 7.839 4.754 ( 3.539 0.539 2.676) 4.469 4.904 ( 4.992 0.172 -6.970) 8.575 5.020 ( -4.354 4.660 -1.359) 6.521 5.484 ( 3.599 -4.114 3.292) 6.381 5.596 ( 3.534 -0.958 2.956) 4.706 6.945 ( 5.927 -6.268 -0.888) 8.672 7.222 ( 7.787 -7.467 0.629) 10.807 8.275 ( -15.156 -3.868 5.981) 16.746 8.524 ( 5.015 11.728 -4.107) 13.400 8.660 ( -11.192 -14.989 -0.054) 18.707 9.310 ( -4.085 9.363 0.779) 10.245 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 4.532 1.173 1.529) 4.925 1.624 ( 2.457 2.422 -2.812) 4.451 1.758 ( 7.811 6.901 -2.177) 10.648 1.871 ( 12.181 7.233 -4.148) 14.761 2.423 ( 8.189 -0.910 -1.426) 8.362 2.605 ( -1.913 -0.248 5.901) 6.208 2.725 ( 7.684 7.222 -2.024) 10.737 2.923 ( -4.875 -3.992 0.644) 6.334 3.345 ( -2.086 0.123 -2.636) 3.363 3.431 ( -3.915 9.857 0.803) 10.636 4.279 ( 4.118 9.226 -0.864) 10.140 4.531 ( 13.093 0.776 5.947) 14.401 4.734 ( 4.399 -0.105 0.124) 4.402 4.896 ( -4.530 5.402 0.210) 7.053 4.925 ( 13.995 -0.256 -1.889) 14.124 5.023 ( 3.638 1.520 -4.718) 6.149 5.551 ( 1.961 -4.226 2.674) 5.372 5.652 ( 1.738 -1.671 1.978) 3.119 7.106 ( 9.450 -6.483 -0.287) 11.464 7.410 ( 10.220 -10.939 0.080) 14.970 7.987 ( -11.112 -3.969 1.076) 11.848 8.408 ( -12.361 -17.945 -0.147) 21.791 8.679 ( 7.275 16.107 -2.896) 17.910 9.218 ( -4.997 12.960 0.027) 13.890 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 3.053 0.219 2.529) 3.970 1.638 ( -0.323 2.302 -0.208) 2.334 1.915 ( 7.519 7.122 1.894) 10.528 2.088 ( 4.847 2.646 -1.131) 5.637 2.566 ( 5.296 0.026 0.115) 5.297 2.643 ( 8.271 2.405 -1.779) 8.795 2.809 ( -5.831 -1.774 0.773) 6.144 2.902 ( 9.219 6.832 -1.587) 11.584 3.191 ( -11.210 -0.073 -6.159) 12.791 3.297 ( -8.698 8.318 -1.100) 12.086 4.393 ( 6.623 6.668 -0.308) 9.404 4.671 ( -3.258 0.736 1.989) 3.888 4.816 ( 4.615 4.149 3.530) 7.139 4.869 ( 3.098 2.891 1.683) 4.559 5.108 ( 5.874 0.903 -0.081) 5.944 5.211 ( 10.596 -2.389 -1.469) 10.960 5.551 ( -1.168 -1.771 1.236) 2.455 5.659 ( -1.489 -2.705 -0.959) 3.233 7.326 ( 11.468 -6.691 -0.107) 13.277 7.639 ( 11.607 -13.876 -0.249) 18.092 7.781 ( -9.628 -4.285 -0.312) 10.543 8.147 ( -12.619 -18.484 -0.371) 22.384 8.825 ( 6.883 16.901 -1.874) 18.345 9.101 ( -6.142 15.343 -0.418) 16.532 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -1.575 0.864 1.370) 2.259 1.619 ( 1.575 0.864 1.370) 2.259 2.059 ( -5.620 4.737 3.886) 8.314 2.059 ( 5.620 4.737 3.886) 8.314 2.681 ( -5.913 -0.256 0.581) 5.947 2.681 ( 5.913 -0.256 0.581) 5.947 2.910 ( -14.645 1.003 -7.897) 16.668 2.910 ( 14.645 1.003 -7.897) 16.668 3.102 ( -9.679 7.419 -0.932) 12.231 3.102 ( 9.679 7.419 -0.932) 12.231 4.541 ( -7.346 4.502 0.534) 8.632 4.541 ( 7.346 4.502 0.534) 8.632 4.886 ( -1.886 2.492 1.269) 3.374 4.886 ( 1.886 2.492 1.269) 3.374 5.258 ( -5.728 -1.163 4.029) 7.099 5.258 ( 5.728 -1.163 4.029) 7.099 5.587 ( -4.623 -1.988 -3.039) 5.879 5.587 ( 4.623 -1.988 -3.039) 5.879 7.565 ( -11.168 -5.854 -0.252) 12.612 7.565 ( 11.168 -5.854 -0.251) 12.612 7.888 ( -12.270 -16.662 -0.434) 20.697 7.888 ( 12.270 -16.662 -0.434) 20.697 8.967 ( -6.720 16.678 -1.010) 18.009 8.967 ( 6.720 16.678 -1.010) 18.009 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 9.963 9.963 -2.942) 14.394 1.537 ( -0.046 -0.046 -10.977) 10.977 1.671 ( 12.429 12.429 6.073) 18.596 1.920 ( 3.864 3.864 1.188) 5.591 1.944 ( 8.579 8.579 -4.101) 12.806 2.608 ( -0.135 -0.135 4.552) 4.556 2.619 ( 6.496 6.496 -1.118) 9.255 2.956 ( -4.209 -4.209 1.123) 6.057 3.067 ( 11.547 11.547 10.132) 19.218 3.807 ( 7.666 7.666 -3.859) 11.507 3.838 ( 9.634 9.634 -0.962) 13.658 4.492 ( 7.257 7.257 3.109) 10.724 4.501 ( 3.478 3.478 -0.210) 4.923 4.659 ( 3.694 3.694 -3.783) 6.450 4.842 ( 0.767 0.767 -5.391) 5.500 5.144 ( 0.820 0.820 -2.040) 2.347 5.384 ( -2.162 -2.162 1.318) 3.329 5.531 ( 1.331 1.331 3.632) 4.091 6.755 ( -2.919 -2.919 -1.943) 4.562 7.081 ( 1.625 1.625 1.560) 2.778 8.415 ( -7.336 -7.336 8.202) 13.225 8.586 ( -13.548 -13.548 -0.174) 19.161 8.636 ( 2.734 2.734 -3.484) 5.204 9.458 ( 1.868 1.868 1.363) 2.973 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 9.937 5.035 -7.250) 13.292 1.552 ( 2.684 0.580 -4.858) 5.580 1.848 ( 5.925 14.370 1.485) 15.614 1.968 ( 3.040 9.874 1.531) 10.444 2.196 ( 12.137 0.773 -3.193) 12.573 2.603 ( -0.091 -1.315 5.526) 5.681 2.753 ( 6.618 8.228 -1.024) 10.609 2.893 ( -2.307 -4.360 0.947) 5.023 3.292 ( 7.911 4.305 4.082) 9.888 3.787 ( -2.633 16.278 0.737) 16.506 4.203 ( 17.306 -0.553 0.078) 17.315 4.530 ( 0.463 13.558 1.012) 13.604 4.603 ( 6.055 2.584 -2.439) 7.021 4.773 ( 4.851 1.223 4.144) 6.496 4.925 ( 6.501 1.919 -6.055) 9.089 5.126 ( -2.312 5.137 -2.296) 6.083 5.373 ( 1.624 -5.848 0.557) 6.095 5.572 ( 2.234 -1.193 3.120) 4.019 6.756 ( 2.839 -9.564 -1.405) 10.075 7.150 ( 4.951 -0.178 1.083) 5.071 8.120 ( -13.902 -9.000 3.268) 16.880 8.300 ( -14.002 -18.020 0.009) 22.820 8.837 ( 10.270 14.930 -2.843) 18.343 9.483 ( 0.323 7.084 0.483) 7.108 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 3.151 1.221 0.162) 3.383 1.656 ( 4.373 1.293 -4.386) 6.327 1.971 ( 6.335 11.757 -0.208) 13.357 2.058 ( 5.907 9.625 -0.547) 11.307 2.417 ( 9.028 0.628 -2.028) 9.275 2.617 ( 1.973 1.714 4.820) 5.483 2.841 ( -2.577 -3.141 0.805) 4.142 2.901 ( 7.473 8.843 -1.146) 11.634 3.339 ( -3.320 -0.501 -2.849) 4.403 3.695 ( -6.552 14.309 2.105) 15.878 4.473 ( 6.025 5.801 1.166) 8.445 4.593 ( 8.197 7.596 3.004) 11.572 4.747 ( 6.703 1.338 -1.659) 7.033 4.923 ( 10.355 0.793 2.709) 10.733 5.018 ( 0.534 4.926 -1.749) 5.255 5.084 ( 0.246 5.007 -3.280) 5.991 5.437 ( 3.641 -6.173 -0.190) 7.170 5.607 ( 0.750 -2.586 2.115) 3.424 6.863 ( 7.261 -14.533 -0.728) 16.263 7.282 ( 7.613 -2.157 0.451) 7.925 7.863 ( -12.066 -9.012 0.514) 15.069 8.023 ( -11.892 -17.241 -0.199) 20.945 9.027 ( 8.203 16.218 -2.010) 18.285 9.467 ( -1.890 10.663 0.125) 10.830 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 3.012 0.810 3.217) 4.481 1.684 ( -1.014 1.670 0.216) 1.966 2.095 ( 5.400 9.291 1.101) 10.802 2.177 ( 3.698 5.661 -0.537) 6.783 2.572 ( 6.028 0.804 -0.583) 6.109 2.714 ( 7.106 3.941 -0.552) 8.145 2.779 ( -2.451 -0.497 0.213) 2.510 3.076 ( 9.376 9.073 -0.830) 13.073 3.190 ( -10.133 0.028 -5.634) 11.595 3.515 ( -10.345 11.549 1.066) 15.541 4.561 ( 4.407 8.375 0.263) 9.467 4.708 ( 0.690 3.116 2.592) 4.111 4.900 ( 6.631 4.139 1.626) 7.984 4.982 ( -1.125 7.272 -1.159) 7.449 5.133 ( 5.107 1.061 -0.550) 5.245 5.154 ( 7.866 -1.984 0.435) 8.124 5.494 ( 1.770 -3.559 -0.708) 4.038 5.594 ( -1.985 -3.075 0.682) 3.723 7.050 ( 10.626 -17.812 -0.186) 20.741 7.457 ( 8.966 -4.296 -0.097) 9.942 7.587 ( -14.135 -16.421 0.153) 21.667 7.819 ( -8.442 -10.157 -0.660) 13.224 9.182 ( 6.740 16.378 -1.328) 17.761 9.406 ( -3.899 13.444 -0.212) 13.999 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -2.807 1.188 2.726) 4.089 1.640 ( 2.807 1.188 2.726) 4.089 2.183 ( -2.597 6.659 1.869) 7.388 2.183 ( 2.597 6.659 1.869) 7.388 2.680 ( -4.613 0.342 0.223) 4.631 2.680 ( 4.613 0.342 0.223) 4.631 2.950 ( -12.100 2.797 -5.545) 13.601 2.950 ( 12.100 2.797 -5.545) 13.601 3.289 ( -10.935 9.731 -0.117) 14.639 3.289 ( 10.935 9.731 -0.117) 14.639 4.657 ( -4.387 6.158 1.213) 7.658 4.657 ( 4.387 6.158 1.213) 7.658 4.969 ( -1.084 5.575 -0.589) 5.709 4.969 ( 1.084 5.575 -0.589) 5.709 5.225 ( -2.102 -1.798 1.967) 3.394 5.225 ( 2.102 -1.798 1.967) 3.394 5.537 ( -2.902 -2.578 -1.013) 4.012 5.537 ( 2.902 -2.578 -1.013) 4.012 7.299 ( -13.190 -18.884 0.096) 23.034 7.299 ( 13.190 -18.884 0.096) 23.034 7.644 ( -8.733 -6.637 -0.535) 10.982 7.644 ( 8.733 -6.637 -0.535) 10.982 9.308 ( -5.464 15.412 -0.692) 16.367 9.308 ( 5.464 15.412 -0.692) 16.367 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 3.367 3.367 -4.228) 6.368 1.600 ( 4.316 4.316 -5.161) 7.993 2.097 ( 7.858 7.858 4.394) 11.950 2.114 ( 5.484 5.484 -0.515) 7.772 2.286 ( 7.698 7.698 -3.852) 11.547 2.605 ( 1.806 1.806 5.320) 5.901 2.827 ( -1.834 -1.834 0.959) 2.765 2.920 ( 7.510 7.510 -0.796) 10.650 3.355 ( 1.033 1.033 0.082) 1.464 4.061 ( 3.677 3.677 3.562) 6.303 4.244 ( 9.455 9.455 -0.894) 13.401 4.662 ( 4.513 4.513 -2.005) 6.691 4.788 ( 6.820 6.820 4.867) 10.803 4.806 ( 4.370 4.370 4.899) 7.886 4.991 ( 4.558 4.558 -5.713) 8.613 5.213 ( 2.497 2.497 -3.501) 4.972 5.284 ( -1.477 -1.477 -1.998) 2.891 5.553 ( -0.529 -0.529 2.942) 3.036 6.610 ( -4.061 -4.061 -0.873) 5.809 7.183 ( 3.077 3.077 0.696) 4.407 7.917 ( -18.185 -18.185 -0.170) 25.718 7.942 ( -8.200 -8.200 1.200) 11.659 9.116 ( 11.872 11.872 -1.960) 16.903 9.600 ( 4.094 4.094 0.322) 5.799 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 2.696 2.266 0.983) 3.656 1.686 ( 2.868 1.431 -3.406) 4.677 2.192 ( 4.073 8.803 0.483) 9.711 2.231 ( 4.277 6.579 1.138) 7.929 2.461 ( 8.105 3.782 -2.282) 9.230 2.683 ( 5.553 4.710 3.424) 8.046 2.798 ( -1.213 -1.112 0.619) 1.758 3.075 ( 7.636 7.707 -0.674) 10.870 3.322 ( -4.104 -1.232 -3.123) 5.302 3.964 ( -9.338 9.514 3.444) 13.769 4.514 ( 11.876 0.867 0.637) 11.925 4.761 ( 4.073 3.846 -1.582) 5.821 4.846 ( 4.676 10.580 2.068) 11.751 4.973 ( 7.858 3.950 5.427) 10.335 5.090 ( 3.937 2.544 -2.620) 5.370 5.217 ( -0.928 6.590 -3.258) 7.410 5.328 ( 4.187 -3.486 -2.354) 5.935 5.551 ( 0.091 -2.667 2.068) 3.377 6.590 ( 1.985 -10.881 -0.316) 11.066 7.272 ( 5.345 0.731 0.277) 5.402 7.537 ( -17.964 -19.553 -0.045) 26.553 7.797 ( -6.255 -6.811 0.091) 9.248 9.330 ( 8.803 12.769 -1.401) 15.572 9.654 ( 1.140 7.253 0.168) 7.344 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 2.911 2.239 2.998) 4.741 1.706 ( -0.738 0.614 0.671) 1.171 2.270 ( 3.149 7.084 0.782) 7.792 2.299 ( 2.143 5.491 0.254) 5.900 2.605 ( 5.745 2.479 -0.921) 6.324 2.754 ( -1.584 0.731 0.389) 1.788 2.841 ( 7.880 5.553 -0.302) 9.645 3.195 ( -6.944 0.700 -4.097) 8.092 3.251 ( 8.724 7.172 -0.441) 11.302 3.728 ( -12.547 7.791 2.116) 14.920 4.689 ( 5.744 3.889 1.046) 7.015 4.806 ( 0.453 5.409 0.437) 5.445 4.997 ( 7.726 5.012 -0.572) 9.227 5.101 ( 2.795 3.714 1.793) 4.982 5.154 ( 3.387 2.389 0.051) 4.145 5.200 ( -0.242 5.968 -2.532) 6.487 5.418 ( 4.043 -3.167 -0.316) 5.145 5.540 ( -1.434 -2.191 1.232) 2.894 6.687 ( 7.287 -16.077 0.059) 17.652 7.182 ( -15.884 -20.327 0.093) 25.797 7.398 ( 6.630 -1.906 -0.005) 6.898 7.672 ( -6.115 -5.721 -0.203) 8.376 9.486 ( 6.251 12.727 -0.900) 14.208 9.649 ( -1.550 9.819 -0.069) 9.941 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -2.541 1.542 2.867) 4.130 1.668 ( 2.541 1.542 2.867) 4.130 2.313 ( -0.826 5.486 0.754) 5.599 2.313 ( 0.826 5.486 0.754) 5.599 2.700 ( -3.478 1.593 -0.177) 3.830 2.700 ( 3.478 1.593 -0.177) 3.830 3.022 ( -8.915 3.977 -3.141) 10.255 3.022 ( 8.915 3.977 -3.141) 10.255 3.470 ( -11.820 6.986 0.544) 13.741 3.470 ( 11.820 6.986 0.544) 13.741 4.779 ( -2.984 5.291 1.159) 6.184 4.779 ( 2.984 5.291 1.159) 6.184 5.100 ( -2.104 5.565 -1.595) 6.159 5.100 ( 2.104 5.565 -1.595) 6.159 5.204 ( -0.441 1.050 0.266) 1.169 5.204 ( 0.441 1.050 0.266) 1.169 5.491 ( -3.045 -1.659 0.851) 3.570 5.491 ( 3.045 -1.659 0.851) 3.570 6.889 ( -12.124 -19.252 0.173) 22.753 6.889 ( 12.124 -19.252 0.173) 22.753 7.539 ( -6.690 -4.216 -0.163) 7.909 7.539 ( 6.690 -4.216 -0.163) 7.909 9.591 ( -3.948 11.700 -0.433) 12.356 9.591 ( 3.948 11.700 -0.433) 12.356 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 2.921 2.921 1.804) 4.508 1.710 ( 0.805 0.805 -1.148) 1.616 2.323 ( 3.964 3.964 -0.053) 5.606 2.335 ( 3.865 3.865 2.247) 5.909 2.564 ( 5.576 5.576 -1.836) 8.096 2.786 ( -0.191 -0.191 0.411) 0.492 2.810 ( 7.162 7.162 1.826) 10.291 3.221 ( 6.561 6.561 -0.662) 9.302 3.285 ( -2.406 -2.406 -3.469) 4.859 4.003 ( -5.819 -5.819 3.628) 8.993 4.596 ( 7.289 7.289 -0.698) 10.332 4.837 ( 3.800 3.800 -1.429) 5.561 5.041 ( 5.130 5.130 6.618) 9.820 5.081 ( 7.435 7.435 0.021) 10.514 5.135 ( 2.342 2.342 -0.592) 3.364 5.293 ( 1.425 1.425 -0.825) 2.177 5.341 ( 3.451 3.451 -5.051) 7.023 5.507 ( -1.184 -1.184 1.905) 2.536 6.429 ( -4.431 -4.431 0.086) 6.267 7.135 ( -18.587 -18.587 -0.006) 26.285 7.306 ( 2.504 2.504 0.132) 3.543 7.672 ( -5.529 -5.529 0.126) 7.820 9.556 ( 9.030 9.030 -0.939) 12.805 9.768 ( 3.800 3.800 0.140) 5.376 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 2.383 2.697 2.239) 4.239 1.717 ( -0.151 0.544 0.875) 1.042 2.381 ( 1.901 3.727 0.578) 4.224 2.390 ( 1.522 3.270 1.150) 3.786 2.672 ( 4.507 3.691 -0.937) 5.900 2.777 ( -0.845 1.320 0.148) 1.574 2.967 ( 7.564 6.370 0.087) 9.890 3.217 ( -4.098 1.429 -3.009) 5.281 3.367 ( 7.856 4.033 -0.685) 8.857 3.802 ( -11.727 -0.980 1.642) 11.882 4.756 ( 7.000 3.253 -0.065) 7.719 4.895 ( 1.072 3.289 -1.212) 3.665 5.105 ( 2.595 5.252 5.301) 7.900 5.167 ( 0.979 0.761 1.674) 2.083 5.228 ( 4.945 6.328 -1.641) 8.196 5.331 ( 0.537 4.036 -1.828) 4.463 5.396 ( 3.311 2.296 -1.515) 4.304 5.501 ( -0.164 -1.601 0.787) 1.791 6.408 ( 2.407 -10.435 0.286) 10.713 6.783 ( -14.940 -17.686 0.133) 23.151 7.373 ( 3.850 -0.521 0.117) 3.887 7.563 ( -5.049 -4.748 0.182) 6.933 9.707 ( 5.639 8.666 -0.550) 10.354 9.813 ( 0.546 5.991 0.012) 6.016 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -1.265 1.640 2.019) 2.893 1.702 ( 1.265 1.640 2.019) 2.893 2.403 ( -0.224 3.188 0.714) 3.274 2.403 ( 0.224 3.188 0.714) 3.274 2.744 ( -2.427 2.480 -0.283) 3.482 2.744 ( 2.427 2.480 -0.283) 3.482 3.111 ( -6.102 4.535 -1.661) 7.782 3.111 ( 6.102 4.535 -1.661) 7.782 3.561 ( -10.813 1.681 0.038) 10.943 3.561 ( 10.813 1.681 0.038) 10.943 4.868 ( -3.589 3.072 -0.097) 4.725 4.868 ( 3.589 3.072 -0.097) 4.725 5.156 ( -1.881 1.959 3.666) 4.563 5.156 ( 1.881 1.959 3.666) 4.563 5.304 ( -2.549 5.987 -2.979) 7.156 5.304 ( 2.549 5.987 -2.979) 7.156 5.471 ( -2.894 -0.070 0.501) 2.938 5.471 ( 2.894 -0.070 0.501) 2.938 6.529 ( -9.212 -14.995 0.269) 17.600 6.529 ( 9.212 -14.995 0.269) 17.600 7.462 ( -4.644 -3.100 0.171) 5.586 7.462 ( 4.644 -3.100 0.171) 5.586 9.792 ( -2.532 7.639 -0.224) 8.051 9.792 ( 2.532 7.639 -0.224) 8.051 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 1.692 1.692 1.497) 2.822 1.728 ( 0.480 0.480 0.927) 1.149 2.433 ( 1.484 1.484 0.678) 2.205 2.437 ( 1.306 1.306 1.403) 2.320 2.746 ( 3.112 3.112 -0.569) 4.438 2.799 ( 0.550 0.550 0.049) 0.779 3.099 ( 6.093 6.093 -0.289) 8.622 3.242 ( 0.351 0.351 -2.124) 2.181 3.438 ( 3.634 3.634 -1.197) 5.276 3.707 ( -7.126 -7.126 0.028) 10.078 4.834 ( 4.047 4.047 0.102) 5.724 4.937 ( 0.351 0.351 -0.971) 1.091 5.179 ( 1.687 1.687 4.827) 5.384 5.202 ( 2.581 2.581 7.413) 8.262 5.324 ( 2.597 2.597 -1.608) 4.009 5.386 ( 2.038 2.038 -0.701) 2.967 5.474 ( 2.640 2.640 -5.704) 6.817 5.480 ( 0.560 0.560 0.205) 0.819 6.264 ( -3.171 -3.171 0.372) 4.500 6.466 ( -12.411 -12.411 0.225) 17.554 7.378 ( 0.954 0.954 0.277) 1.377 7.476 ( -3.665 -3.665 0.389) 5.197 9.847 ( 4.826 4.826 -0.279) 6.830 9.898 ( 2.307 2.307 0.009) 3.263 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( -0.290 1.072 1.074) 1.545 1.732 ( 0.290 1.072 1.074) 1.545 2.449 ( -0.105 1.310 1.070) 1.695 2.449 ( 0.105 1.310 1.070) 1.695 2.792 ( -1.262 1.861 -0.164) 2.255 2.792 ( 1.262 1.861 -0.164) 2.255 3.206 ( -3.826 4.378 -1.156) 5.928 3.206 ( 3.826 4.378 -1.156) 5.928 3.550 ( -7.140 -2.195 -1.084) 7.548 3.550 ( 7.140 -2.195 -1.084) 7.548 4.909 ( -2.803 1.122 0.028) 3.019 4.909 ( 2.803 1.122 0.028) 3.019 5.214 ( -1.152 3.145 6.347) 7.177 5.214 ( 1.152 3.145 6.347) 7.177 5.375 ( -2.254 0.609 -0.017) 2.335 5.375 ( 2.254 0.609 -0.017) 2.335 5.501 ( -0.651 2.581 -4.078) 4.870 5.501 ( 0.651 2.581 -4.078) 4.870 6.283 ( -4.985 -8.390 0.327) 9.765 6.283 ( 4.985 -8.390 0.327) 9.765 7.412 ( -2.384 -1.650 0.401) 2.927 7.412 ( 2.384 -1.650 0.401) 2.927 9.909 ( -1.234 3.728 -0.089) 3.929 9.909 ( 1.234 3.728 -0.089) 3.929 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 0.000 0.000 0.692) 0.692 1.743 ( 0.000 0.000 0.692) 0.692 2.462 ( 0.000 0.000 1.245) 1.245 2.462 ( 0.000 0.000 1.245) 1.245 2.813 ( 0.000 0.000 -0.073) 0.073 2.813 ( 0.000 0.000 -0.072) 0.072 3.263 ( 0.000 0.000 -1.056) 1.056 3.263 ( 0.000 0.000 -1.056) 1.056 3.514 ( 0.000 0.000 -1.634) 1.634 3.514 ( 0.000 0.000 -1.634) 1.634 4.920 ( 0.000 0.000 0.549) 0.549 4.920 ( 0.000 0.000 0.549) 0.549 5.255 ( 0.000 0.000 7.551) 7.551 5.255 ( 0.000 0.000 7.551) 7.551 5.371 ( 0.000 0.000 0.481) 0.481 5.371 ( 0.000 0.000 0.481) 0.481 5.534 ( 0.000 0.000 -5.728) 5.728 5.534 ( 0.000 0.000 -5.728) 5.728 6.194 ( 0.000 0.000 0.347) 0.347 6.194 ( 0.000 0.000 0.347) 0.347 7.395 ( 0.000 0.000 0.484) 0.484 7.395 ( 0.000 0.000 0.484) 0.484 9.948 ( 0.000 0.000 -0.043) 0.043 9.948 ( 0.000 0.000 -0.043) 0.043 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 0.000 0.000 -0.000) 0.000 0.950 ( 0.000 0.000 -0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.902 ( -0.000 0.000 -0.000) 0.000 2.303 ( -0.000 -0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 3.276 ( -0.000 0.000 0.000) 0.000 3.276 ( -0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.842 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 -0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 5.603 ( -0.000 0.000 -0.000) 0.000 6.899 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 9.162 ( 0.000 -0.000 0.000) 0.000 9.162 ( -0.000 -0.000 0.000) 0.000 11.379 ( 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: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 7.264 0.000 -0.000) 7.264 1.125 ( 12.698 0.000 -0.000) 12.698 1.356 ( -2.679 0.000 0.000) 2.679 1.406 ( 1.203 0.000 0.000) 1.203 1.884 ( 1.728 0.000 -0.000) 1.728 2.317 ( 1.384 0.000 0.000) 1.384 2.480 ( 9.427 0.000 -0.000) 9.427 2.517 ( 17.006 0.000 0.000) 17.006 3.247 ( -3.721 0.000 0.000) 3.721 3.297 ( 1.858 0.000 0.000) 1.858 3.437 ( 10.393 0.000 0.000) 10.393 4.062 ( -0.625 0.000 0.000) 0.625 4.219 ( 12.637 0.000 0.000) 12.637 4.793 ( -5.857 0.000 0.000) 5.857 4.960 ( -12.149 0.000 0.000) 12.149 5.115 ( -1.788 0.000 0.000) 1.788 5.423 ( 1.814 0.000 0.000) 1.814 5.505 ( -1.782 0.000 -0.000) 1.782 6.894 ( 0.220 0.000 0.000) 0.220 7.068 ( 3.516 0.000 0.000) 3.516 7.469 ( 29.178 0.000 -0.000) 29.178 9.129 ( -3.176 0.000 0.000) 3.176 9.131 ( -3.360 0.000 0.000) 3.360 10.683 ( -56.038 0.000 0.000) 56.038 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 9.877 0.000 -0.000) 9.877 1.330 ( 1.197 0.000 -0.001) 1.197 1.337 ( 7.431 0.000 0.001) 7.431 1.441 ( 2.077 0.000 0.000) 2.077 2.032 ( 11.131 0.000 0.000) 11.131 2.364 ( 3.272 0.000 0.000) 3.272 2.659 ( 6.346 0.000 0.000) 6.346 2.908 ( 19.204 0.000 0.000) 19.204 3.167 ( -3.636 0.000 0.000) 3.636 3.343 ( 2.207 0.000 0.000) 2.207 3.765 ( 20.272 0.000 0.000) 20.272 4.051 ( -0.144 0.000 0.000) 0.144 4.519 ( 14.790 0.000 0.000) 14.790 4.611 ( -7.503 0.000 -0.000) 7.503 4.823 ( -3.087 0.000 0.000) 3.087 5.059 ( -3.629 0.000 0.000) 3.629 5.482 ( 3.885 0.000 0.000) 3.885 5.543 ( 3.954 0.000 -0.000) 3.954 6.917 ( 2.247 0.000 0.000) 2.247 7.176 ( 6.909 0.000 0.000) 6.909 7.973 ( 18.323 0.000 -0.000) 18.323 8.963 ( -16.680 0.000 0.000) 16.680 9.032 ( -6.209 0.000 0.000) 6.209 9.584 ( -38.909 0.000 0.000) 38.909 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 8.210 0.000 -0.000) 8.210 1.435 ( 9.245 0.000 -0.000) 9.245 1.485 ( 7.837 0.000 0.000) 7.837 1.489 ( 2.478 0.000 0.000) 2.478 2.261 ( 9.792 0.000 0.000) 9.792 2.458 ( 5.925 0.000 0.000) 5.925 2.725 ( 0.110 0.000 0.000) 0.110 3.087 ( -4.426 0.000 0.000) 4.426 3.243 ( 11.046 0.000 0.000) 11.046 3.368 ( -0.274 0.000 0.000) 0.274 4.072 ( 2.492 0.000 0.000) 2.492 4.226 ( 22.853 0.000 0.000) 22.853 4.556 ( 2.576 0.000 0.000) 2.576 4.789 ( 10.655 0.000 0.000) 10.655 4.794 ( 0.572 0.000 -0.000) 0.572 4.964 ( -5.454 0.000 0.000) 5.454 5.574 ( 4.483 0.000 0.000) 4.483 5.632 ( 4.017 0.000 0.000) 4.017 6.999 ( 5.877 0.000 0.000) 5.877 7.352 ( 9.917 0.000 0.000) 9.917 8.257 ( 10.090 0.000 -0.000) 10.090 8.441 ( -25.277 0.000 0.000) 25.277 8.874 ( -8.951 0.000 0.000) 8.951 9.174 ( -9.218 0.000 0.000) 9.218 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 2.405 0.000 -0.000) 2.405 1.545 ( 4.631 0.000 0.000) 4.631 1.674 ( 10.122 0.000 0.000) 10.122 1.702 ( 15.625 0.000 -0.000) 15.625 2.431 ( 6.912 0.000 0.000) 6.912 2.610 ( 8.578 0.000 0.000) 8.578 2.679 ( -3.883 0.000 0.000) 3.883 2.979 ( -5.946 0.000 0.000) 5.946 3.312 ( -4.333 0.000 0.000) 4.333 3.320 ( -4.447 0.000 0.000) 4.447 4.162 ( 6.103 0.000 0.000) 6.103 4.666 ( 18.163 0.000 0.000) 18.163 4.685 ( 7.315 0.000 -0.000) 7.315 4.834 ( -7.081 0.000 0.000) 7.081 4.878 ( 8.827 0.000 0.000) 8.827 4.964 ( 7.195 0.000 -0.000) 7.195 5.641 ( 1.360 0.000 -0.000) 1.360 5.687 ( 0.800 0.000 0.000) 0.800 7.161 ( 9.538 0.000 0.000) 9.538 7.583 ( 12.192 0.000 0.000) 12.192 8.046 ( -13.615 0.000 0.000) 13.615 8.429 ( 7.175 0.000 0.000) 7.175 8.663 ( -11.234 0.000 0.000) 11.234 9.015 ( -7.136 0.000 0.000) 7.136 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 1.842 0.000 0.000) 1.842 1.607 ( 1.429 0.000 0.000) 1.429 1.889 ( 10.170 0.000 0.000) 10.170 2.014 ( 11.455 0.000 -0.000) 11.455 2.565 ( 6.358 0.000 0.000) 6.358 2.617 ( 0.386 0.000 0.000) 0.386 2.805 ( 9.896 0.000 0.000) 9.896 2.845 ( -6.751 0.000 0.000) 6.751 3.108 ( -13.939 0.000 0.000) 13.939 3.191 ( -7.728 0.000 0.000) 7.728 4.314 ( 8.283 0.000 0.000) 8.283 4.673 ( -8.293 0.000 0.000) 8.293 4.802 ( 4.433 0.000 0.000) 4.433 4.887 ( 2.954 0.000 0.000) 2.954 5.137 ( 13.571 0.000 -0.000) 13.571 5.170 ( 12.496 0.000 0.000) 12.496 5.618 ( -3.414 0.000 -0.000) 3.414 5.654 ( -4.046 0.000 0.000) 4.046 7.381 ( 11.276 0.000 0.000) 11.276 7.818 ( -9.651 0.000 0.000) 9.651 7.851 ( 13.473 0.000 0.000) 13.473 8.412 ( -12.873 0.000 0.000) 12.873 8.572 ( 6.817 0.000 0.000) 6.817 8.866 ( -7.227 0.000 0.000) 7.227 ======================= Grid point 519 (91/112) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -0.656 0.000 0.000) 0.656 1.613 ( 0.656 0.000 0.000) 0.656 2.065 ( -5.404 0.000 0.000) 5.404 2.065 ( 5.404 0.000 0.000) 5.404 2.700 ( -6.321 0.000 -0.000) 6.321 2.700 ( 6.321 0.000 0.000) 6.321 2.793 ( -14.229 0.000 0.000) 14.229 2.793 ( 14.229 0.000 -0.000) 14.229 3.009 ( -9.541 0.000 0.000) 9.541 3.009 ( 9.541 0.000 0.000) 9.541 4.494 ( -8.826 0.000 0.000) 8.826 4.494 ( 8.826 0.000 0.000) 8.826 4.877 ( -2.644 0.000 0.000) 2.644 4.877 ( 2.644 0.000 0.000) 2.644 5.336 ( -1.564 0.000 0.000) 1.564 5.336 ( 1.564 0.000 0.000) 1.564 5.558 ( -1.698 0.000 0.000) 1.698 5.558 ( 1.698 0.000 0.000) 1.698 7.611 ( -10.561 0.000 0.000) 10.561 7.611 ( 10.561 0.000 0.000) 10.561 8.135 ( -13.675 0.000 0.000) 13.675 8.135 ( 13.675 0.000 0.000) 13.675 8.716 ( -7.118 0.000 0.000) 7.118 8.716 ( 7.118 0.000 0.000) 7.118 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 7.058 7.058 -0.000) 9.982 1.219 ( -5.361 -5.361 0.000) 7.581 1.232 ( 11.535 11.535 -0.000) 16.313 1.559 ( 6.970 6.970 0.000) 9.857 1.858 ( 0.120 0.120 -0.000) 0.170 2.385 ( 3.841 3.841 0.000) 5.432 2.546 ( 5.481 5.481 -0.000) 7.751 2.652 ( 13.092 13.092 0.000) 18.516 3.168 ( -4.883 -4.883 0.000) 6.906 3.402 ( 6.081 6.081 0.000) 8.599 3.475 ( 6.488 6.488 0.000) 9.175 4.216 ( 7.085 7.085 0.000) 10.019 4.226 ( 6.354 6.354 0.000) 8.986 4.720 ( -7.227 -7.227 0.000) 10.220 4.876 ( -4.546 -4.546 0.000) 6.429 5.124 ( -0.335 -0.335 0.000) 0.473 5.428 ( 0.598 0.598 0.000) 0.845 5.502 ( 0.652 0.652 -0.000) 0.922 6.838 ( -2.279 -2.279 0.000) 3.223 7.056 ( 0.786 0.786 0.000) 1.111 7.791 ( 22.061 22.061 -0.000) 31.198 9.015 ( -7.054 -7.054 0.000) 9.976 9.167 ( -1.250 -1.250 0.000) 1.768 10.191 ( -39.777 -39.777 0.000) 56.253 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 2.168 -5.465 -0.000) 5.880 1.314 ( 8.303 4.520 0.000) 9.453 1.442 ( 6.737 12.798 -0.000) 14.463 1.665 ( 3.571 12.489 0.000) 12.990 1.970 ( 10.326 -4.027 0.000) 11.083 2.462 ( 4.108 7.161 0.000) 8.256 2.655 ( 4.011 -0.269 0.000) 4.020 2.985 ( 16.882 7.221 0.000) 18.362 3.080 ( -3.446 -6.217 0.000) 7.108 3.468 ( 2.113 11.319 0.000) 11.514 3.776 ( 19.670 1.040 0.000) 19.698 4.221 ( -0.081 14.175 0.000) 14.175 4.533 ( 15.253 1.240 0.000) 15.303 4.571 ( -5.057 -3.042 -0.000) 5.901 4.811 ( -1.980 -0.836 0.000) 2.149 5.089 ( -2.881 2.235 0.000) 3.646 5.455 ( 2.213 -2.423 0.000) 3.282 5.547 ( 3.429 0.456 0.000) 3.459 6.843 ( 2.503 -6.331 0.000) 6.808 7.107 ( 4.166 -2.829 0.000) 5.036 8.198 ( 16.048 16.813 -0.000) 23.243 8.823 ( -13.748 -10.119 0.000) 17.070 8.963 ( -20.378 -12.054 0.000) 23.676 9.491 ( -17.695 -4.411 0.000) 18.236 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 9.528 -3.345 -0.000) 10.098 1.485 ( 7.011 0.145 0.000) 7.012 1.557 ( 6.360 12.722 0.000) 14.223 1.727 ( 2.995 13.587 0.000) 13.913 2.207 ( 11.031 -3.414 0.000) 11.547 2.564 ( 5.803 8.070 0.000) 9.940 2.696 ( -0.005 -2.162 0.000) 2.162 3.014 ( -3.348 -5.677 0.000) 6.591 3.272 ( 8.914 2.566 0.000) 9.276 3.493 ( -0.215 11.262 0.000) 11.264 4.201 ( 10.586 5.471 0.000) 11.916 4.247 ( 12.492 7.422 0.000) 14.530 4.550 ( 3.306 -0.262 0.000) 3.316 4.800 ( 1.268 0.681 0.000) 1.439 4.808 ( 10.688 1.755 -0.000) 10.831 5.009 ( -4.739 3.893 -0.000) 6.133 5.519 ( 3.647 -5.132 0.000) 6.296 5.624 ( 3.470 -0.785 0.000) 3.557 6.935 ( 6.320 -6.998 0.000) 9.429 7.229 ( 7.465 -6.888 0.000) 10.157 8.354 ( -22.495 -7.795 0.000) 23.808 8.464 ( 10.249 16.015 0.000) 19.014 8.659 ( -11.802 -15.736 0.000) 19.670 9.318 ( -4.760 9.150 0.000) 10.314 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 8.471 -0.345 0.000) 8.478 1.576 ( 2.729 0.935 -0.000) 2.884 1.743 ( 10.332 8.008 0.000) 13.073 1.830 ( 8.285 9.967 0.000) 12.961 2.408 ( 8.337 -1.362 0.000) 8.447 2.666 ( -2.387 -0.738 0.000) 2.498 2.704 ( 7.747 7.764 0.000) 10.968 2.931 ( -4.657 -3.855 0.000) 6.045 3.312 ( -4.810 -0.030 0.000) 4.810 3.440 ( -5.074 10.695 0.000) 11.837 4.270 ( 4.205 9.461 0.000) 10.353 4.660 ( 17.972 -0.538 0.000) 17.980 4.671 ( 5.910 -0.554 -0.000) 5.936 4.890 ( 4.547 2.386 0.000) 5.135 4.903 ( -1.211 4.685 0.000) 4.839 4.981 ( 6.810 1.540 -0.000) 6.982 5.582 ( 1.814 -5.417 0.000) 5.713 5.671 ( 0.639 -1.508 0.000) 1.638 7.102 ( 9.668 -6.966 0.000) 11.916 7.412 ( 9.983 -10.635 0.000) 14.587 7.999 ( -12.597 -4.300 0.000) 13.311 8.407 ( -12.542 -18.047 0.000) 21.978 8.648 ( 7.938 16.726 0.000) 18.514 9.218 ( -5.231 13.029 0.000) 14.040 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 1.316 0.688 0.000) 1.485 1.618 ( 1.954 2.612 -0.000) 3.262 1.953 ( 9.422 6.034 0.000) 11.188 2.050 ( 9.482 3.526 -0.000) 10.116 2.560 ( 6.646 -0.269 0.000) 6.652 2.642 ( 1.994 2.475 0.000) 3.179 2.822 ( -5.792 -1.969 0.000) 6.117 2.885 ( 9.587 7.167 0.000) 11.970 3.113 ( -13.174 0.458 0.000) 13.182 3.292 ( -8.775 9.085 0.000) 12.631 4.389 ( 7.026 6.776 0.000) 9.761 4.691 ( -4.968 1.572 0.000) 5.211 4.846 ( 1.641 4.239 0.000) 4.545 4.893 ( 3.840 0.568 -0.000) 3.882 5.135 ( 12.237 -0.114 -0.000) 12.238 5.163 ( 11.151 -0.557 0.000) 11.165 5.579 ( -2.128 -3.598 -0.000) 4.180 5.639 ( -3.773 -1.379 0.000) 4.017 7.325 ( 11.465 -6.775 0.000) 13.317 7.636 ( 11.514 -13.901 0.000) 18.050 7.778 ( -9.856 -4.077 0.000) 10.666 8.143 ( -12.702 -18.680 0.000) 22.589 8.805 ( 7.379 17.236 0.000) 18.749 9.097 ( -6.384 15.476 0.000) 16.741 ======================= Grid point 545 (97/112) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -0.167 1.670 0.000) 1.678 1.633 ( 0.167 1.670 0.000) 1.678 2.104 ( -3.942 3.618 0.000) 5.351 2.104 ( 3.942 3.618 0.000) 5.351 2.692 ( -6.059 -0.624 -0.000) 6.091 2.692 ( 6.059 -0.624 0.000) 6.091 2.818 ( -13.371 2.451 0.000) 13.594 2.818 ( 13.371 2.451 0.000) 13.594 3.092 ( -10.079 7.541 0.000) 12.588 3.092 ( 10.079 7.541 0.000) 12.588 4.546 ( -7.763 4.740 0.000) 9.096 4.546 ( 7.763 4.740 0.000) 9.096 4.897 ( -2.037 1.932 0.000) 2.808 4.897 ( 2.037 1.932 0.000) 2.808 5.310 ( -1.375 -2.391 0.000) 2.758 5.310 ( 1.375 -2.391 0.000) 2.758 5.548 ( -2.298 -0.919 0.000) 2.475 5.548 ( 2.298 -0.919 0.000) 2.475 7.563 ( -11.062 -5.613 0.000) 12.405 7.563 ( 11.062 -5.613 0.000) 12.405 7.884 ( -12.251 -16.887 0.000) 20.863 7.884 ( 12.251 -16.887 0.000) 20.863 8.956 ( -7.094 16.875 0.000) 18.306 8.956 ( 7.094 16.875 0.000) 18.306 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 3.806 3.806 -0.000) 5.382 1.400 ( 4.484 4.484 0.000) 6.342 1.756 ( 12.568 12.568 -0.000) 17.774 1.881 ( 7.756 7.756 0.000) 10.969 1.933 ( 3.092 3.092 0.000) 4.373 2.607 ( 6.630 6.630 0.000) 9.376 2.653 ( 0.115 0.115 0.000) 0.163 2.968 ( -4.177 -4.177 0.000) 5.908 3.178 ( 9.973 9.973 0.000) 14.105 3.761 ( 10.054 10.054 0.000) 14.219 3.828 ( 9.755 9.755 0.000) 13.796 4.524 ( -0.710 -0.710 0.000) 1.004 4.525 ( 7.664 7.664 0.000) 10.838 4.583 ( 9.118 9.118 -0.000) 12.896 4.800 ( 0.079 0.079 0.000) 0.111 5.122 ( 0.448 0.448 0.000) 0.633 5.397 ( -2.505 -2.505 0.000) 3.542 5.566 ( 1.422 1.422 0.000) 2.012 6.735 ( -2.752 -2.752 0.000) 3.891 7.098 ( 1.494 1.494 0.000) 2.113 8.539 ( 14.890 14.890 -0.000) 21.058 8.561 ( -21.438 -21.438 0.000) 30.318 8.584 ( -13.564 -13.564 0.000) 19.182 9.472 ( 1.024 1.024 0.000) 1.447 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 10.409 4.120 0.000) 11.194 1.499 ( 4.719 1.342 0.000) 4.906 1.866 ( 3.224 15.420 0.000) 15.753 1.991 ( 3.444 11.077 0.000) 11.600 2.156 ( 13.103 -0.992 0.000) 13.141 2.658 ( 0.303 -1.133 0.000) 1.173 2.743 ( 6.623 8.576 0.000) 10.836 2.903 ( -2.445 -4.360 0.000) 4.999 3.332 ( 3.578 2.613 0.000) 4.431 3.796 ( -1.133 16.888 0.000) 16.926 4.212 ( 19.809 -0.553 0.000) 19.817 4.546 ( -0.162 16.072 0.000) 16.073 4.565 ( 4.684 2.064 -0.000) 5.119 4.829 ( 3.101 2.373 0.000) 3.905 4.852 ( 11.149 2.088 -0.000) 11.343 5.102 ( -2.323 4.411 0.000) 4.985 5.379 ( 1.192 -7.512 0.000) 7.606 5.603 ( 1.837 -1.178 0.000) 2.182 6.741 ( 3.177 -9.392 0.000) 9.915 7.162 ( 4.644 -0.295 0.000) 4.653 8.155 ( -16.277 -10.426 0.000) 19.329 8.301 ( -14.039 -18.170 0.000) 22.962 8.806 ( 10.996 15.680 0.000) 19.151 9.488 ( 0.089 6.987 0.000) 6.987 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 9.632 2.554 0.000) 9.965 1.580 ( 2.991 0.209 -0.000) 2.998 1.970 ( 6.662 12.129 0.000) 13.838 2.056 ( 3.693 10.843 0.000) 11.455 2.394 ( 9.693 0.337 0.000) 9.699 2.668 ( 0.925 1.210 0.000) 1.523 2.851 ( -2.803 -3.310 0.000) 4.337 2.889 ( 7.639 9.281 0.000) 12.020 3.307 ( -5.609 -0.485 0.000) 5.630 3.717 ( -6.758 14.853 0.000) 16.318 4.486 ( 3.895 8.205 0.000) 9.082 4.668 ( 14.488 3.609 0.000) 14.931 4.681 ( 5.136 1.662 -0.000) 5.398 4.945 ( 8.029 3.477 0.000) 8.750 5.024 ( 6.025 2.429 0.000) 6.496 5.036 ( -3.579 7.007 -0.000) 7.868 5.436 ( 3.378 -7.921 0.000) 8.611 5.628 ( 0.228 -2.547 0.000) 2.557 6.855 ( 7.591 -14.415 0.000) 16.292 7.287 ( 7.303 -2.198 0.000) 7.627 7.868 ( -12.654 -9.361 0.000) 15.740 8.020 ( -12.156 -17.138 0.000) 21.011 9.006 ( 8.563 16.593 0.000) 18.672 9.468 ( -2.043 10.701 0.000) 10.895 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 2.100 0.791 0.000) 2.244 1.669 ( 2.255 1.967 -0.000) 2.992 2.115 ( 6.468 8.658 0.000) 10.807 2.159 ( 5.169 6.610 -0.000) 8.391 2.563 ( 6.748 0.691 0.000) 6.783 2.717 ( 4.325 4.491 0.000) 6.235 2.783 ( -3.499 -1.201 0.000) 3.699 3.067 ( 9.600 9.359 0.000) 13.407 3.128 ( -10.915 0.993 0.000) 10.960 3.526 ( -11.009 12.278 0.000) 16.491 4.564 ( 4.649 8.944 0.000) 10.080 4.736 ( -0.441 2.795 0.000) 2.829 4.913 ( 6.483 1.575 0.000) 6.671 4.969 ( -1.645 7.297 0.000) 7.480 5.138 ( 8.734 0.550 -0.000) 8.751 5.151 ( 7.142 -0.398 0.000) 7.153 5.488 ( 1.462 -4.507 0.000) 4.738 5.600 ( -2.951 -2.210 0.000) 3.686 7.048 ( 10.842 -17.738 0.000) 20.789 7.456 ( 8.726 -4.233 0.000) 9.699 7.589 ( -14.164 -16.391 0.000) 21.663 7.812 ( -8.530 -10.027 0.000) 13.164 9.168 ( 7.087 16.620 0.000) 18.068 9.404 ( -4.098 13.530 0.000) 14.137 ======================= Grid point 571 (102/112) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -1.417 1.641 0.000) 2.168 1.669 ( 1.417 1.641 0.000) 2.168 2.205 ( -1.391 5.662 0.000) 5.830 2.205 ( 1.391 5.662 0.000) 5.830 2.683 ( -5.018 -0.013 -0.000) 5.018 2.683 ( 5.018 -0.013 0.000) 5.018 2.890 ( -10.783 4.328 0.000) 11.619 2.890 ( 10.783 4.328 0.000) 11.619 3.287 ( -11.425 10.214 0.000) 15.325 3.287 ( 11.425 10.214 0.000) 15.325 4.670 ( -4.993 6.498 0.000) 8.195 4.670 ( 4.993 6.498 0.000) 8.195 4.962 ( -0.039 4.497 0.000) 4.498 4.962 ( 0.039 4.497 0.000) 4.498 5.249 ( -0.369 -3.013 0.000) 3.035 5.249 ( 0.369 -3.013 0.000) 3.035 5.524 ( -3.166 -1.255 0.000) 3.405 5.524 ( 3.166 -1.255 0.000) 3.406 7.300 ( -13.269 -18.848 0.000) 23.051 7.300 ( 13.270 -18.848 0.000) 23.051 7.638 ( -8.560 -6.470 0.000) 10.731 7.638 ( 8.560 -6.470 0.000) 10.731 9.301 ( -5.754 15.555 0.000) 16.585 9.301 ( 5.754 15.555 0.000) 16.585 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 7.851 7.851 0.000) 11.103 1.542 ( 2.621 2.621 -0.000) 3.707 2.110 ( 5.280 5.280 0.000) 7.467 2.168 ( 5.908 5.908 -0.000) 8.355 2.220 ( 9.518 9.518 0.000) 13.460 2.660 ( 1.511 1.511 0.000) 2.137 2.838 ( -2.081 -2.081 0.000) 2.943 2.911 ( 7.702 7.702 0.000) 10.892 3.354 ( -0.979 -0.979 0.000) 1.384 4.102 ( 4.551 4.551 0.000) 6.436 4.235 ( 9.437 9.437 0.000) 13.346 4.638 ( 4.694 4.694 0.000) 6.638 4.843 ( 7.499 7.499 0.000) 10.605 4.886 ( 5.207 5.207 0.000) 7.364 4.906 ( 5.092 5.092 0.000) 7.201 5.171 ( 1.890 1.890 0.000) 2.673 5.262 ( -2.352 -2.352 0.000) 3.326 5.581 ( -0.746 -0.746 0.000) 1.055 6.600 ( -3.752 -3.752 0.000) 5.306 7.191 ( 2.846 2.846 0.000) 4.025 7.915 ( -18.164 -18.164 0.000) 25.688 7.955 ( -9.036 -9.036 0.000) 12.778 9.096 ( 12.213 12.213 0.000) 17.271 9.603 ( 4.026 4.026 0.000) 5.694 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 2.858 1.766 0.000) 3.360 1.610 ( 6.463 3.443 -0.000) 7.323 2.194 ( 4.257 8.625 0.000) 9.618 2.251 ( 2.683 7.498 -0.000) 7.964 2.433 ( 9.285 3.696 0.000) 9.993 2.722 ( 4.259 4.013 0.000) 5.852 2.804 ( -1.423 -1.246 0.000) 1.892 3.068 ( 7.675 7.807 0.000) 10.948 3.288 ( -5.147 -1.467 0.000) 5.352 3.999 ( -9.761 10.353 0.000) 14.229 4.525 ( 12.479 -0.776 0.000) 12.503 4.739 ( 4.503 3.667 -0.000) 5.807 4.871 ( 2.866 12.427 -0.000) 12.753 5.034 ( 6.811 4.942 0.000) 8.415 5.070 ( 6.385 1.826 -0.000) 6.641 5.175 ( -1.358 5.971 0.000) 6.123 5.299 ( 5.022 -4.126 0.000) 6.499 5.571 ( -0.388 -2.696 0.000) 2.724 6.586 ( 2.234 -10.640 0.000) 10.872 7.275 ( 5.162 0.629 0.000) 5.201 7.536 ( -17.898 -19.602 0.000) 26.543 7.798 ( -6.562 -6.797 0.000) 9.448 9.315 ( 9.064 13.034 0.000) 15.876 9.655 ( 1.048 7.260 0.000) 7.335 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 2.501 1.716 0.000) 3.033 1.698 ( 1.889 1.002 -0.000) 2.138 2.280 ( 3.504 6.702 0.000) 7.563 2.299 ( 2.017 6.315 0.000) 6.629 2.594 ( 6.281 2.429 0.000) 6.735 2.760 ( -2.145 0.374 0.000) 2.177 2.841 ( 6.265 5.887 0.000) 8.597 3.150 ( -7.216 1.377 0.000) 7.347 3.247 ( 9.290 7.253 0.000) 11.785 3.750 ( -13.401 8.057 0.000) 15.637 4.703 ( 5.641 3.586 0.000) 6.684 4.805 ( 1.487 3.751 0.000) 4.035 4.991 ( 6.699 6.766 0.000) 9.521 5.131 ( -2.331 7.802 -0.000) 8.143 5.159 ( 3.107 1.464 0.000) 3.435 5.162 ( 4.712 1.818 -0.000) 5.050 5.413 ( 5.083 -2.443 0.000) 5.639 5.553 ( -1.686 -2.272 0.000) 2.829 6.687 ( 7.412 -15.935 0.000) 17.575 7.183 ( -15.818 -20.334 0.000) 25.762 7.398 ( 6.523 -1.857 0.000) 6.782 7.669 ( -6.148 -5.489 0.000) 8.242 9.476 ( 6.503 12.924 0.000) 14.468 9.648 ( -1.701 9.878 0.000) 10.024 ======================= Grid point 597 (106/112) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -1.382 1.285 0.000) 1.887 1.699 ( 1.382 1.285 0.000) 1.887 2.321 ( -0.299 5.207 0.000) 5.215 2.321 ( 0.299 5.207 0.000) 5.215 2.698 ( -3.840 1.456 0.000) 4.107 2.698 ( 3.840 1.456 0.000) 4.107 2.989 ( -7.730 5.017 0.000) 9.216 2.989 ( 7.730 5.017 0.000) 9.216 3.475 ( -12.471 7.086 0.000) 14.343 3.475 ( 12.471 7.086 0.000) 14.343 4.791 ( -2.771 4.753 0.000) 5.502 4.791 ( 2.771 4.753 0.000) 5.502 5.084 ( -2.530 7.027 0.000) 7.468 5.084 ( 2.530 7.027 0.000) 7.468 5.206 ( -0.633 -0.572 0.000) 0.853 5.206 ( 0.633 -0.572 0.000) 0.853 5.499 ( -3.332 -1.124 0.000) 3.517 5.499 ( 3.332 -1.124 0.000) 3.517 6.891 ( -12.121 -19.201 0.000) 22.707 6.891 ( 12.121 -19.201 0.000) 22.707 7.537 ( -6.632 -4.029 0.000) 7.760 7.537 ( 6.632 -4.029 0.000) 7.760 9.587 ( -4.165 11.821 0.000) 12.533 9.587 ( 4.165 11.821 0.000) 12.533 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 2.593 2.593 0.000) 3.667 1.676 ( 2.674 2.674 -0.000) 3.781 2.322 ( 4.245 4.245 0.000) 6.003 2.361 ( 3.354 3.354 -0.000) 4.744 2.542 ( 6.138 6.138 0.000) 8.680 2.790 ( -0.310 -0.310 0.000) 0.438 2.832 ( 6.298 6.298 0.000) 8.907 3.214 ( 6.504 6.504 0.000) 9.198 3.246 ( -2.453 -2.453 0.000) 3.468 4.041 ( -6.640 -6.640 0.000) 9.390 4.589 ( 7.435 7.435 0.000) 10.515 4.821 ( 3.911 3.911 -0.000) 5.531 5.076 ( 4.809 4.809 0.000) 6.801 5.132 ( 6.177 6.177 0.000) 8.736 5.137 ( 4.557 4.557 0.000) 6.445 5.266 ( 2.436 2.436 0.000) 3.445 5.284 ( 2.454 2.454 0.000) 3.471 5.526 ( -1.402 -1.402 0.000) 1.982 6.430 ( -4.272 -4.272 0.000) 6.042 7.135 ( -18.529 -18.529 0.000) 26.204 7.308 ( 2.463 2.463 0.000) 3.484 7.674 ( -5.498 -5.498 0.000) 7.775 9.546 ( 9.243 9.243 0.000) 13.072 9.769 ( 3.763 3.763 0.000) 5.322 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 1.971 2.037 0.000) 2.835 1.717 ( 1.196 0.831 -0.000) 1.456 2.387 ( 2.083 3.671 0.000) 4.221 2.404 ( 1.038 3.633 -0.000) 3.778 2.662 ( 4.956 3.817 0.000) 6.255 2.778 ( -1.022 1.232 0.000) 1.601 2.970 ( 6.569 6.327 0.000) 9.120 3.184 ( -3.568 1.897 0.000) 4.041 3.360 ( 8.003 3.762 0.000) 8.843 3.819 ( -12.726 -1.659 0.000) 12.833 4.756 ( 7.233 2.946 0.000) 7.810 4.882 ( 1.451 3.319 -0.000) 3.622 5.157 ( 4.112 7.427 0.000) 8.490 5.209 ( 2.211 2.655 0.000) 3.455 5.221 ( 1.805 4.845 -0.000) 5.170 5.276 ( -0.992 5.730 0.000) 5.815 5.383 ( 5.749 -0.746 0.000) 5.797 5.511 ( -0.624 -1.684 0.000) 1.796 6.411 ( 2.449 -10.354 0.000) 10.639 6.784 ( -14.862 -17.646 0.000) 23.071 7.374 ( 3.871 -0.446 0.000) 3.896 7.565 ( -5.033 -4.593 0.000) 6.814 9.702 ( 5.822 8.824 0.000) 10.572 9.813 ( 0.453 6.013 0.000) 6.030 ======================= Grid point 623 (109/112) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -0.494 1.099 0.000) 1.205 1.724 ( 0.494 1.099 0.000) 1.205 2.411 ( -0.346 3.342 0.000) 3.360 2.411 ( 0.346 3.342 0.000) 3.360 2.741 ( -2.709 2.509 0.000) 3.692 2.741 ( 2.709 2.509 0.000) 3.692 3.094 ( -5.179 4.986 0.000) 7.189 3.094 ( 5.179 4.986 0.000) 7.189 3.562 ( -11.413 1.165 0.000) 11.472 3.562 ( 11.413 1.165 0.000) 11.472 4.866 ( -3.148 2.701 0.000) 4.148 4.866 ( 3.148 2.701 0.000) 4.148 5.227 ( -1.108 4.566 0.000) 4.698 5.227 ( 1.108 4.566 -0.000) 4.698 5.241 ( -1.559 5.322 0.000) 5.546 5.241 ( 1.559 5.322 -0.000) 5.546 5.477 ( -2.981 -1.108 0.000) 3.181 5.477 ( 2.981 -1.108 0.000) 3.181 6.532 ( -9.161 -14.953 0.000) 17.536 6.532 ( 9.161 -14.953 0.000) 17.536 7.464 ( -4.668 -2.953 0.000) 5.524 7.464 ( 4.668 -2.953 0.000) 5.524 9.790 ( -2.678 7.729 0.000) 8.179 9.790 ( 2.678 7.729 0.000) 8.179 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 1.158 1.158 0.000) 1.637 1.733 ( 0.742 0.742 -0.000) 1.050 2.440 ( 1.663 1.663 0.000) 2.352 2.452 ( 1.198 1.198 -0.000) 1.695 2.740 ( 3.357 3.357 0.000) 4.748 2.799 ( 0.489 0.489 0.000) 0.691 3.097 ( 5.684 5.684 0.000) 8.039 3.219 ( 0.872 0.872 0.000) 1.234 3.425 ( 3.456 3.456 0.000) 4.888 3.708 ( -7.900 -7.900 0.000) 11.173 4.836 ( 4.239 4.239 0.000) 5.995 4.928 ( 0.784 0.784 0.000) 1.108 5.266 ( 2.704 2.704 0.001) 3.823 5.268 ( 3.978 3.978 -0.001) 5.626 5.339 ( 3.604 3.604 0.000) 5.096 5.355 ( 1.673 1.673 -0.000) 2.365 5.379 ( 1.555 1.555 0.000) 2.200 5.483 ( -1.088 -1.088 -0.000) 1.539 6.268 ( -3.165 -3.165 0.000) 4.476 6.469 ( -12.359 -12.359 0.000) 17.479 7.381 ( 1.035 1.035 0.000) 1.463 7.480 ( -3.611 -3.611 0.000) 5.106 9.844 ( 4.944 4.944 0.000) 6.991 9.899 ( 2.282 2.282 0.000) 3.227 ======================= Grid point 649 (111/112) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -0.069 0.697 0.000) 0.701 1.743 ( 0.069 0.697 0.000) 0.701 2.460 ( -0.321 1.476 0.000) 1.511 2.460 ( 0.321 1.476 0.000) 1.511 2.790 ( -1.426 1.943 0.000) 2.410 2.790 ( 1.426 1.943 0.000) 2.410 3.194 ( -3.297 4.481 0.000) 5.564 3.194 ( 3.297 4.482 0.000) 5.564 3.538 ( -7.467 -2.694 0.000) 7.938 3.538 ( 7.467 -2.694 0.000) 7.938 4.909 ( -2.475 1.520 0.000) 2.904 4.909 ( 2.475 1.520 0.000) 2.904 5.310 ( -0.872 4.136 0.000) 4.227 5.310 ( 0.872 4.136 0.000) 4.227 5.354 ( -0.970 4.040 0.000) 4.155 5.354 ( 0.970 4.040 0.000) 4.155 5.449 ( -2.686 -1.702 -0.000) 3.180 5.449 ( 2.686 -1.702 -0.000) 3.180 6.286 ( -4.940 -8.371 0.000) 9.720 6.286 ( 4.940 -8.371 0.000) 9.720 7.417 ( -2.420 -1.568 0.000) 2.884 7.417 ( 2.420 -1.568 0.000) 2.884 9.909 ( -1.309 3.775 0.000) 3.996 9.909 ( 1.309 3.775 0.000) 3.996 ======================= Grid point 687 (112/112) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.812 ( -0.000 -0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 5.376 ( -0.000 -0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.392 ( -0.000 -0.000 0.000) 0.000 5.416 ( -0.000 -0.000 -0.000) 0.000 5.416 ( 0.000 0.000 -0.000) 0.000 6.197 ( -0.000 -0.000 0.000) 0.000 6.197 ( 0.000 0.000 0.000) 0.000 7.400 ( 0.000 0.000 0.000) 0.000 7.400 ( 0.000 0.000 0.000) 0.000 9.948 ( 0.000 0.000 0.000) 0.000 9.948 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20736 10.0 153.514 153.514 126.434 0.000 0.000 0.000 3/20736 20.0 37.309 37.309 38.558 0.000 0.000 0.000 3/20736 30.0 19.390 19.390 16.782 0.000 0.000 0.000 3/20736 40.0 12.756 12.756 9.860 0.000 0.000 0.000 3/20736 50.0 9.532 9.532 6.790 0.000 0.000 0.000 3/20736 60.0 7.712 7.712 5.135 0.000 0.000 0.000 3/20736 70.0 6.572 6.572 4.126 0.000 0.000 0.000 3/20736 80.0 5.797 5.797 3.454 0.000 0.000 0.000 3/20736 90.0 5.234 5.234 2.977 0.000 0.000 0.000 3/20736 100.0 4.799 4.799 2.622 0.000 0.000 0.000 3/20736 110.0 4.449 4.449 2.348 0.000 0.000 0.000 3/20736 120.0 4.157 4.157 2.129 0.000 0.000 0.000 3/20736 130.0 3.906 3.906 1.949 0.000 0.000 0.000 3/20736 140.0 3.686 3.686 1.800 0.000 0.000 0.000 3/20736 150.0 3.492 3.492 1.673 0.000 0.000 0.000 3/20736 160.0 3.317 3.317 1.563 0.000 0.000 0.000 3/20736 170.0 3.159 3.159 1.468 0.000 0.000 0.000 3/20736 180.0 3.015 3.015 1.384 0.000 0.000 0.000 3/20736 190.0 2.883 2.883 1.310 0.000 0.000 0.000 3/20736 200.0 2.762 2.762 1.243 0.000 0.000 0.000 3/20736 210.0 2.650 2.650 1.183 0.000 0.000 0.000 3/20736 220.0 2.547 2.547 1.129 0.000 0.000 0.000 3/20736 230.0 2.451 2.451 1.079 0.000 0.000 0.000 3/20736 240.0 2.362 2.362 1.034 0.000 0.000 0.000 3/20736 250.0 2.278 2.278 0.992 0.000 0.000 0.000 3/20736 260.0 2.200 2.200 0.954 0.000 0.000 0.000 3/20736 270.0 2.128 2.128 0.919 0.000 0.000 0.000 3/20736 280.0 2.059 2.059 0.886 0.000 0.000 0.000 3/20736 290.0 1.995 1.995 0.855 0.000 0.000 0.000 3/20736 300.0 1.934 1.934 0.827 0.000 0.000 0.000 3/20736 310.0 1.877 1.877 0.800 0.000 0.000 0.000 3/20736 320.0 1.823 1.823 0.775 0.000 0.000 0.000 3/20736 330.0 1.772 1.772 0.752 0.000 0.000 0.000 3/20736 340.0 1.724 1.724 0.730 0.000 0.000 0.000 3/20736 350.0 1.678 1.678 0.709 0.000 0.000 0.000 3/20736 360.0 1.634 1.634 0.689 0.000 0.000 0.000 3/20736 370.0 1.593 1.593 0.671 0.000 0.000 0.000 3/20736 380.0 1.553 1.553 0.653 0.000 0.000 0.000 3/20736 390.0 1.516 1.516 0.636 0.000 0.000 0.000 3/20736 400.0 1.480 1.480 0.621 0.000 0.000 0.000 3/20736 410.0 1.446 1.446 0.606 0.000 0.000 0.000 3/20736 420.0 1.413 1.413 0.591 0.000 0.000 0.000 3/20736 430.0 1.382 1.382 0.577 0.000 0.000 0.000 3/20736 440.0 1.352 1.352 0.564 0.000 0.000 0.000 3/20736 450.0 1.323 1.323 0.552 0.000 0.000 0.000 3/20736 460.0 1.295 1.295 0.540 0.000 0.000 0.000 3/20736 470.0 1.269 1.269 0.528 0.000 0.000 0.000 3/20736 480.0 1.244 1.244 0.517 0.000 0.000 0.000 3/20736 490.0 1.219 1.219 0.507 0.000 0.000 0.000 3/20736 500.0 1.196 1.196 0.497 0.000 0.000 0.000 3/20736 510.0 1.173 1.173 0.487 0.000 0.000 0.000 3/20736 520.0 1.151 1.151 0.478 0.000 0.000 0.000 3/20736 530.0 1.130 1.130 0.469 0.000 0.000 0.000 3/20736 540.0 1.110 1.110 0.460 0.000 0.000 0.000 3/20736 550.0 1.090 1.090 0.452 0.000 0.000 0.000 3/20736 560.0 1.071 1.071 0.444 0.000 0.000 0.000 3/20736 570.0 1.053 1.053 0.436 0.000 0.000 0.000 3/20736 580.0 1.036 1.036 0.428 0.000 0.000 0.000 3/20736 590.0 1.018 1.018 0.421 0.000 0.000 0.000 3/20736 600.0 1.002 1.002 0.414 0.000 0.000 0.000 3/20736 610.0 0.986 0.986 0.407 0.000 0.000 0.000 3/20736 620.0 0.970 0.970 0.401 0.000 0.000 0.000 3/20736 630.0 0.955 0.955 0.395 0.000 0.000 0.000 3/20736 640.0 0.941 0.941 0.388 0.000 0.000 0.000 3/20736 650.0 0.927 0.927 0.382 0.000 0.000 0.000 3/20736 660.0 0.913 0.913 0.377 0.000 0.000 0.000 3/20736 670.0 0.899 0.899 0.371 0.000 0.000 0.000 3/20736 680.0 0.887 0.887 0.366 0.000 0.000 0.000 3/20736 690.0 0.874 0.874 0.360 0.000 0.000 0.000 3/20736 700.0 0.862 0.862 0.355 0.000 0.000 0.000 3/20736 710.0 0.850 0.850 0.350 0.000 0.000 0.000 3/20736 720.0 0.838 0.838 0.345 0.000 0.000 0.000 3/20736 730.0 0.827 0.827 0.341 0.000 0.000 0.000 3/20736 740.0 0.816 0.816 0.336 0.000 0.000 0.000 3/20736 750.0 0.805 0.805 0.332 0.000 0.000 0.000 3/20736 760.0 0.795 0.795 0.327 0.000 0.000 0.000 3/20736 770.0 0.785 0.785 0.323 0.000 0.000 0.000 3/20736 780.0 0.775 0.775 0.319 0.000 0.000 0.000 3/20736 790.0 0.765 0.765 0.315 0.000 0.000 0.000 3/20736 800.0 0.756 0.756 0.311 0.000 0.000 0.000 3/20736 810.0 0.746 0.746 0.307 0.000 0.000 0.000 3/20736 820.0 0.738 0.738 0.303 0.000 0.000 0.000 3/20736 830.0 0.729 0.729 0.300 0.000 0.000 0.000 3/20736 840.0 0.720 0.720 0.296 0.000 0.000 0.000 3/20736 850.0 0.712 0.712 0.293 0.000 0.000 0.000 3/20736 860.0 0.704 0.704 0.289 0.000 0.000 0.000 3/20736 870.0 0.696 0.696 0.286 0.000 0.000 0.000 3/20736 880.0 0.688 0.688 0.283 0.000 0.000 0.000 3/20736 890.0 0.680 0.680 0.280 0.000 0.000 0.000 3/20736 900.0 0.673 0.673 0.276 0.000 0.000 0.000 3/20736 910.0 0.665 0.665 0.273 0.000 0.000 0.000 3/20736 920.0 0.658 0.658 0.270 0.000 0.000 0.000 3/20736 930.0 0.651 0.651 0.268 0.000 0.000 0.000 3/20736 940.0 0.644 0.644 0.265 0.000 0.000 0.000 3/20736 950.0 0.638 0.638 0.262 0.000 0.000 0.000 3/20736 960.0 0.631 0.631 0.259 0.000 0.000 0.000 3/20736 970.0 0.625 0.625 0.257 0.000 0.000 0.000 3/20736 980.0 0.618 0.618 0.254 0.000 0.000 0.000 3/20736 990.0 0.612 0.612 0.251 0.000 0.000 0.000 3/20736 1000.0 0.606 0.606 0.249 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:57:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|