----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:21:49]------------------------- Compiled with OpenMP support (max 48 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.689426509999999 2.689426509999999 5.483776365000000 b 2.689426509999999 -2.689426509999999 5.483776365000000 c 2.689426509999999 2.689426509999999 -5.483776365000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 *3 S 0.75409590032293 0.75409590032293 0.00000000000000 32.065 4 S 0.50409590032293 0.00409590032293 0.50000000000000 32.065 5 S 0.24590409967707 0.24590409967707 0.00000000000000 32.065 6 S 0.99590409967707 0.49590409967707 0.50000000000000 32.065 *7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.378853019999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.378853019999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.967552730000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 2 *5 S 0.50000000000000 0.50000000000000 0.25409590032293 32.065 > 3 6 S 0.00000000000000 0.50000000000000 0.00409590032293 32.065 > 4 7 S 0.00000000000000 0.00000000000000 0.24590409967707 32.065 > 5 8 S 0.00000000000000 0.50000000000000 0.49590409967707 32.065 > 6 9 S 0.00000000000000 0.00000000000000 0.75409590032293 32.065 > 3 10 S 0.50000000000000 0.00000000000000 0.50409590032293 32.065 > 4 11 S 0.50000000000000 0.50000000000000 0.74590409967707 32.065 > 5 12 S 0.50000000000000 0.00000000000000 0.99590409967707 32.065 > 6 *13 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 7 14 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 8 15 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 7 16 Y 0.50000000000000 0.00000000000000 0.75000000000000 88.906 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.136559059999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.136559059999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.967552730000000 Atomic positions (fractional): *1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 2 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 2 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 2 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 2 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 2 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 2 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 2 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 2 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 2 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 2 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 2 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 2 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 2 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 2 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 2 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 2 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 2 *37 S 0.16666666666667 0.16666666666667 0.25409590032293 32.065 > 3 38 S 0.50000000000000 0.16666666666667 0.25409590032293 32.065 > 3 39 S 0.83333333333333 0.16666666666667 0.25409590032293 32.065 > 3 40 S 0.16666666666667 0.50000000000000 0.25409590032293 32.065 > 3 41 S 0.50000000000000 0.50000000000000 0.25409590032293 32.065 > 3 42 S 0.83333333333333 0.50000000000000 0.25409590032293 32.065 > 3 43 S 0.16666666666667 0.83333333333333 0.25409590032293 32.065 > 3 44 S 0.50000000000000 0.83333333333333 0.25409590032293 32.065 > 3 45 S 0.83333333333333 0.83333333333333 0.25409590032293 32.065 > 3 46 S 0.00000000000000 0.16666666666667 0.00409590032293 32.065 > 4 47 S 0.33333333333333 0.16666666666667 0.00409590032293 32.065 > 4 48 S 0.66666666666667 0.16666666666667 0.00409590032293 32.065 > 4 49 S 0.00000000000000 0.50000000000000 0.00409590032293 32.065 > 4 50 S 0.33333333333333 0.50000000000000 0.00409590032293 32.065 > 4 51 S 0.66666666666667 0.50000000000000 0.00409590032293 32.065 > 4 52 S 0.00000000000000 0.83333333333333 0.00409590032293 32.065 > 4 53 S 0.33333333333333 0.83333333333333 0.00409590032293 32.065 > 4 54 S 0.66666666666667 0.83333333333333 0.00409590032293 32.065 > 4 55 S 0.00000000000000 0.00000000000000 0.24590409967707 32.065 > 5 56 S 0.33333333333333 0.00000000000000 0.24590409967707 32.065 > 5 57 S 0.66666666666667 0.00000000000000 0.24590409967707 32.065 > 5 58 S 0.00000000000000 0.33333333333333 0.24590409967707 32.065 > 5 59 S 0.33333333333333 0.33333333333333 0.24590409967707 32.065 > 5 60 S 0.66666666666667 0.33333333333333 0.24590409967707 32.065 > 5 61 S 0.00000000000000 0.66666666666667 0.24590409967707 32.065 > 5 62 S 0.33333333333333 0.66666666666667 0.24590409967707 32.065 > 5 63 S 0.66666666666667 0.66666666666667 0.24590409967707 32.065 > 5 64 S 0.00000000000000 0.16666666666667 0.49590409967707 32.065 > 6 65 S 0.33333333333333 0.16666666666667 0.49590409967707 32.065 > 6 66 S 0.66666666666667 0.16666666666667 0.49590409967707 32.065 > 6 67 S 0.00000000000000 0.50000000000000 0.49590409967707 32.065 > 6 68 S 0.33333333333333 0.50000000000000 0.49590409967707 32.065 > 6 69 S 0.66666666666667 0.50000000000000 0.49590409967707 32.065 > 6 70 S 0.00000000000000 0.83333333333333 0.49590409967707 32.065 > 6 71 S 0.33333333333333 0.83333333333333 0.49590409967707 32.065 > 6 72 S 0.66666666666667 0.83333333333333 0.49590409967707 32.065 > 6 73 S 0.00000000000000 0.00000000000000 0.75409590032293 32.065 > 3 74 S 0.33333333333333 0.00000000000000 0.75409590032293 32.065 > 3 75 S 0.66666666666667 0.00000000000000 0.75409590032293 32.065 > 3 76 S 0.00000000000000 0.33333333333333 0.75409590032293 32.065 > 3 77 S 0.33333333333333 0.33333333333333 0.75409590032293 32.065 > 3 78 S 0.66666666666667 0.33333333333333 0.75409590032293 32.065 > 3 79 S 0.00000000000000 0.66666666666667 0.75409590032293 32.065 > 3 80 S 0.33333333333333 0.66666666666667 0.75409590032293 32.065 > 3 81 S 0.66666666666667 0.66666666666667 0.75409590032293 32.065 > 3 82 S 0.16666666666667 0.00000000000000 0.50409590032293 32.065 > 4 83 S 0.50000000000000 0.00000000000000 0.50409590032293 32.065 > 4 84 S 0.83333333333333 0.00000000000000 0.50409590032293 32.065 > 4 85 S 0.16666666666667 0.33333333333333 0.50409590032293 32.065 > 4 86 S 0.50000000000000 0.33333333333333 0.50409590032293 32.065 > 4 87 S 0.83333333333333 0.33333333333333 0.50409590032293 32.065 > 4 88 S 0.16666666666667 0.66666666666667 0.50409590032293 32.065 > 4 89 S 0.50000000000000 0.66666666666667 0.50409590032293 32.065 > 4 90 S 0.83333333333333 0.66666666666667 0.50409590032293 32.065 > 4 91 S 0.16666666666667 0.16666666666667 0.74590409967707 32.065 > 5 92 S 0.50000000000000 0.16666666666667 0.74590409967707 32.065 > 5 93 S 0.83333333333333 0.16666666666667 0.74590409967707 32.065 > 5 94 S 0.16666666666667 0.50000000000000 0.74590409967707 32.065 > 5 95 S 0.50000000000000 0.50000000000000 0.74590409967707 32.065 > 5 96 S 0.83333333333333 0.50000000000000 0.74590409967707 32.065 > 5 97 S 0.16666666666667 0.83333333333333 0.74590409967707 32.065 > 5 98 S 0.50000000000000 0.83333333333333 0.74590409967707 32.065 > 5 99 S 0.83333333333333 0.83333333333333 0.74590409967707 32.065 > 5 100 S 0.16666666666667 0.00000000000000 0.99590409967707 32.065 > 6 101 S 0.50000000000000 0.00000000000000 0.99590409967707 32.065 > 6 102 S 0.83333333333333 0.00000000000000 0.99590409967707 32.065 > 6 103 S 0.16666666666667 0.33333333333333 0.99590409967707 32.065 > 6 104 S 0.50000000000000 0.33333333333333 0.99590409967707 32.065 > 6 105 S 0.83333333333333 0.33333333333333 0.99590409967707 32.065 > 6 106 S 0.16666666666667 0.66666666666667 0.99590409967707 32.065 > 6 107 S 0.50000000000000 0.66666666666667 0.99590409967707 32.065 > 6 108 S 0.83333333333333 0.66666666666667 0.99590409967707 32.065 > 6 *109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 7 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 7 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 7 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 7 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 7 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 7 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 7 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 7 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 7 118 Y 0.00000000000000 0.16666666666667 0.25000000000000 88.906 > 8 119 Y 0.33333333333333 0.16666666666667 0.25000000000000 88.906 > 8 120 Y 0.66666666666667 0.16666666666667 0.25000000000000 88.906 > 8 121 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 8 122 Y 0.33333333333333 0.50000000000000 0.25000000000000 88.906 > 8 123 Y 0.66666666666667 0.50000000000000 0.25000000000000 88.906 > 8 124 Y 0.00000000000000 0.83333333333333 0.25000000000000 88.906 > 8 125 Y 0.33333333333333 0.83333333333333 0.25000000000000 88.906 > 8 126 Y 0.66666666666667 0.83333333333333 0.25000000000000 88.906 > 8 127 Y 0.16666666666667 0.16666666666667 0.50000000000000 88.906 > 7 128 Y 0.50000000000000 0.16666666666667 0.50000000000000 88.906 > 7 129 Y 0.83333333333333 0.16666666666667 0.50000000000000 88.906 > 7 130 Y 0.16666666666667 0.50000000000000 0.50000000000000 88.906 > 7 131 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 7 132 Y 0.83333333333333 0.50000000000000 0.50000000000000 88.906 > 7 133 Y 0.16666666666667 0.83333333333333 0.50000000000000 88.906 > 7 134 Y 0.50000000000000 0.83333333333333 0.50000000000000 88.906 > 7 135 Y 0.83333333333333 0.83333333333333 0.50000000000000 88.906 > 7 136 Y 0.16666666666667 0.00000000000000 0.75000000000000 88.906 > 8 137 Y 0.50000000000000 0.00000000000000 0.75000000000000 88.906 > 8 138 Y 0.83333333333333 0.00000000000000 0.75000000000000 88.906 > 8 139 Y 0.16666666666667 0.33333333333333 0.75000000000000 88.906 > 8 140 Y 0.50000000000000 0.33333333333333 0.75000000000000 88.906 > 8 141 Y 0.83333333333333 0.33333333333333 0.75000000000000 88.906 > 8 142 Y 0.16666666666667 0.66666666666667 0.75000000000000 88.906 > 8 143 Y 0.50000000000000 0.66666666666667 0.75000000000000 88.906 > 8 144 Y 0.83333333333333 0.66666666666667 0.75000000000000 88.906 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5484293 0.0000000 0.0000000 0.0000000 6.5484293 0.0000000 0.0000000 0.0000000 6.1424691 -------------------------- Born effective charges -------------------------- 1 Li 1.1848720 0.0000000 0.0000000 0.0000000 1.1848720 0.0000000 0.0000000 0.0000000 1.2988063 2 Li 1.1848720 0.0000000 0.0000000 0.0000000 1.1848720 0.0000000 0.0000000 0.0000000 1.2988063 3 S -3.7255241 0.0000000 0.0000000 0.0000000 -1.7378001 0.0000000 0.0000000 0.0000000 -2.4425231 4 S -1.7378001 0.0000000 0.0000000 0.0000000 -3.7255241 0.0000000 0.0000000 0.0000000 -2.4425231 5 S -1.7378001 0.0000000 0.0000000 0.0000000 -3.7255241 0.0000000 0.0000000 0.0000000 -2.4425231 6 S -3.7255241 0.0000000 0.0000000 0.0000000 -1.7378001 0.0000000 0.0000000 0.0000000 -2.4425231 7 Y 4.2784522 0.0000000 0.0000000 0.0000000 4.2784522 0.0000000 0.0000000 0.0000000 3.5862399 8 Y 4.2784522 0.0000000 0.0000000 0.0000000 4.2784522 0.0000000 0.0000000 0.0000000 3.5862399 ---------------------------------------------------------------------------- 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: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 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: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 80 / 80 - Time: 0.270 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.278 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 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: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:21:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:21:53]------------------------- Compiled with OpenMP support (max 48 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.689426509999999 2.689426509999999 5.483776365000000 b 2.689426509999999 -2.689426509999999 5.483776365000000 c 2.689426509999999 2.689426509999999 -5.483776365000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 3 S 0.75409590032293 0.75409590032293 0.00000000000000 32.065 4 S 0.50409590032293 0.00409590032293 0.50000000000000 32.065 5 S 0.24590409967707 0.24590409967707 0.00000000000000 32.065 6 S 0.99590409967707 0.49590409967707 0.50000000000000 32.065 7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.136559059999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.136559059999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.967552730000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 10 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 10 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 10 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 10 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 10 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 10 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 10 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 10 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 10 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 10 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 10 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 10 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 10 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 10 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 10 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 10 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 10 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 10 37 S 0.16666666666667 0.16666666666667 0.25409590032293 32.065 > 37 38 S 0.50000000000000 0.16666666666667 0.25409590032293 32.065 > 37 39 S 0.83333333333333 0.16666666666667 0.25409590032293 32.065 > 37 40 S 0.16666666666667 0.50000000000000 0.25409590032293 32.065 > 37 41 S 0.50000000000000 0.50000000000000 0.25409590032293 32.065 > 37 42 S 0.83333333333333 0.50000000000000 0.25409590032293 32.065 > 37 43 S 0.16666666666667 0.83333333333333 0.25409590032293 32.065 > 37 44 S 0.50000000000000 0.83333333333333 0.25409590032293 32.065 > 37 45 S 0.83333333333333 0.83333333333333 0.25409590032293 32.065 > 37 46 S 0.00000000000000 0.16666666666667 0.00409590032293 32.065 > 46 47 S 0.33333333333333 0.16666666666667 0.00409590032293 32.065 > 46 48 S 0.66666666666667 0.16666666666667 0.00409590032293 32.065 > 46 49 S 0.00000000000000 0.50000000000000 0.00409590032293 32.065 > 46 50 S 0.33333333333333 0.50000000000000 0.00409590032293 32.065 > 46 51 S 0.66666666666667 0.50000000000000 0.00409590032293 32.065 > 46 52 S 0.00000000000000 0.83333333333333 0.00409590032293 32.065 > 46 53 S 0.33333333333333 0.83333333333333 0.00409590032293 32.065 > 46 54 S 0.66666666666667 0.83333333333333 0.00409590032293 32.065 > 46 55 S 0.00000000000000 0.00000000000000 0.24590409967707 32.065 > 55 56 S 0.33333333333333 0.00000000000000 0.24590409967707 32.065 > 55 57 S 0.66666666666667 0.00000000000000 0.24590409967707 32.065 > 55 58 S 0.00000000000000 0.33333333333333 0.24590409967707 32.065 > 55 59 S 0.33333333333333 0.33333333333333 0.24590409967707 32.065 > 55 60 S 0.66666666666667 0.33333333333333 0.24590409967707 32.065 > 55 61 S 0.00000000000000 0.66666666666667 0.24590409967707 32.065 > 55 62 S 0.33333333333333 0.66666666666667 0.24590409967707 32.065 > 55 63 S 0.66666666666667 0.66666666666667 0.24590409967707 32.065 > 55 64 S 0.00000000000000 0.16666666666667 0.49590409967707 32.065 > 64 65 S 0.33333333333333 0.16666666666667 0.49590409967707 32.065 > 64 66 S 0.66666666666667 0.16666666666667 0.49590409967707 32.065 > 64 67 S 0.00000000000000 0.50000000000000 0.49590409967707 32.065 > 64 68 S 0.33333333333333 0.50000000000000 0.49590409967707 32.065 > 64 69 S 0.66666666666667 0.50000000000000 0.49590409967707 32.065 > 64 70 S 0.00000000000000 0.83333333333333 0.49590409967707 32.065 > 64 71 S 0.33333333333333 0.83333333333333 0.49590409967707 32.065 > 64 72 S 0.66666666666667 0.83333333333333 0.49590409967707 32.065 > 64 73 S 0.00000000000000 0.00000000000000 0.75409590032293 32.065 > 37 74 S 0.33333333333333 0.00000000000000 0.75409590032293 32.065 > 37 75 S 0.66666666666667 0.00000000000000 0.75409590032293 32.065 > 37 76 S 0.00000000000000 0.33333333333333 0.75409590032293 32.065 > 37 77 S 0.33333333333333 0.33333333333333 0.75409590032293 32.065 > 37 78 S 0.66666666666667 0.33333333333333 0.75409590032293 32.065 > 37 79 S 0.00000000000000 0.66666666666667 0.75409590032293 32.065 > 37 80 S 0.33333333333333 0.66666666666667 0.75409590032293 32.065 > 37 81 S 0.66666666666667 0.66666666666667 0.75409590032293 32.065 > 37 82 S 0.16666666666667 0.00000000000000 0.50409590032293 32.065 > 46 83 S 0.50000000000000 0.00000000000000 0.50409590032293 32.065 > 46 84 S 0.83333333333333 0.00000000000000 0.50409590032293 32.065 > 46 85 S 0.16666666666667 0.33333333333333 0.50409590032293 32.065 > 46 86 S 0.50000000000000 0.33333333333333 0.50409590032293 32.065 > 46 87 S 0.83333333333333 0.33333333333333 0.50409590032293 32.065 > 46 88 S 0.16666666666667 0.66666666666667 0.50409590032293 32.065 > 46 89 S 0.50000000000000 0.66666666666667 0.50409590032293 32.065 > 46 90 S 0.83333333333333 0.66666666666667 0.50409590032293 32.065 > 46 91 S 0.16666666666667 0.16666666666667 0.74590409967707 32.065 > 55 92 S 0.50000000000000 0.16666666666667 0.74590409967707 32.065 > 55 93 S 0.83333333333333 0.16666666666667 0.74590409967707 32.065 > 55 94 S 0.16666666666667 0.50000000000000 0.74590409967707 32.065 > 55 95 S 0.50000000000000 0.50000000000000 0.74590409967707 32.065 > 55 96 S 0.83333333333333 0.50000000000000 0.74590409967707 32.065 > 55 97 S 0.16666666666667 0.83333333333333 0.74590409967707 32.065 > 55 98 S 0.50000000000000 0.83333333333333 0.74590409967707 32.065 > 55 99 S 0.83333333333333 0.83333333333333 0.74590409967707 32.065 > 55 100 S 0.16666666666667 0.00000000000000 0.99590409967707 32.065 > 64 101 S 0.50000000000000 0.00000000000000 0.99590409967707 32.065 > 64 102 S 0.83333333333333 0.00000000000000 0.99590409967707 32.065 > 64 103 S 0.16666666666667 0.33333333333333 0.99590409967707 32.065 > 64 104 S 0.50000000000000 0.33333333333333 0.99590409967707 32.065 > 64 105 S 0.83333333333333 0.33333333333333 0.99590409967707 32.065 > 64 106 S 0.16666666666667 0.66666666666667 0.99590409967707 32.065 > 64 107 S 0.50000000000000 0.66666666666667 0.99590409967707 32.065 > 64 108 S 0.83333333333333 0.66666666666667 0.99590409967707 32.065 > 64 109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 109 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 109 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 109 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 109 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 109 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 109 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 109 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 109 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 109 118 Y 0.00000000000000 0.16666666666667 0.25000000000000 88.906 > 118 119 Y 0.33333333333333 0.16666666666667 0.25000000000000 88.906 > 118 120 Y 0.66666666666667 0.16666666666667 0.25000000000000 88.906 > 118 121 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 118 122 Y 0.33333333333333 0.50000000000000 0.25000000000000 88.906 > 118 123 Y 0.66666666666667 0.50000000000000 0.25000000000000 88.906 > 118 124 Y 0.00000000000000 0.83333333333333 0.25000000000000 88.906 > 118 125 Y 0.33333333333333 0.83333333333333 0.25000000000000 88.906 > 118 126 Y 0.66666666666667 0.83333333333333 0.25000000000000 88.906 > 118 127 Y 0.16666666666667 0.16666666666667 0.50000000000000 88.906 > 109 128 Y 0.50000000000000 0.16666666666667 0.50000000000000 88.906 > 109 129 Y 0.83333333333333 0.16666666666667 0.50000000000000 88.906 > 109 130 Y 0.16666666666667 0.50000000000000 0.50000000000000 88.906 > 109 131 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 109 132 Y 0.83333333333333 0.50000000000000 0.50000000000000 88.906 > 109 133 Y 0.16666666666667 0.83333333333333 0.50000000000000 88.906 > 109 134 Y 0.50000000000000 0.83333333333333 0.50000000000000 88.906 > 109 135 Y 0.83333333333333 0.83333333333333 0.50000000000000 88.906 > 109 136 Y 0.16666666666667 0.00000000000000 0.75000000000000 88.906 > 118 137 Y 0.50000000000000 0.00000000000000 0.75000000000000 88.906 > 118 138 Y 0.83333333333333 0.00000000000000 0.75000000000000 88.906 > 118 139 Y 0.16666666666667 0.33333333333333 0.75000000000000 88.906 > 118 140 Y 0.50000000000000 0.33333333333333 0.75000000000000 88.906 > 118 141 Y 0.83333333333333 0.33333333333333 0.75000000000000 88.906 > 118 142 Y 0.16666666666667 0.66666666666667 0.75000000000000 88.906 > 118 143 Y 0.50000000000000 0.66666666666667 0.75000000000000 88.906 > 118 144 Y 0.83333333333333 0.66666666666667 0.75000000000000 88.906 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5484293 0.0000000 0.0000000 0.0000000 6.5484293 0.0000000 0.0000000 0.0000000 6.1424691 -------------------------- Born effective charges -------------------------- 1 Li 1.1848720 0.0000000 0.0000000 0.0000000 1.1848720 0.0000000 0.0000000 0.0000000 1.2988063 2 Li 1.1848720 0.0000000 0.0000000 0.0000000 1.1848720 0.0000000 0.0000000 0.0000000 1.2988063 3 S -3.7255241 0.0000000 0.0000000 0.0000000 -1.7378001 0.0000000 0.0000000 0.0000000 -2.4425231 4 S -1.7378001 0.0000000 0.0000000 0.0000000 -3.7255241 0.0000000 0.0000000 0.0000000 -2.4425231 5 S -1.7378001 0.0000000 0.0000000 0.0000000 -3.7255241 0.0000000 0.0000000 0.0000000 -2.4425231 6 S -3.7255241 0.0000000 0.0000000 0.0000000 -1.7378001 0.0000000 0.0000000 0.0000000 -2.4425231 7 Y 4.2784522 0.0000000 0.0000000 0.0000000 4.2784522 0.0000000 0.0000000 0.0000000 3.5862399 8 Y 4.2784522 0.0000000 0.0000000 0.0000000 4.2784522 0.0000000 0.0000000 0.0000000 3.5862399 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 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 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) 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 09:22:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:22:01]------------------------- Compiled with OpenMP support (max 48 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.689426509999999 2.689426509999999 5.483776365000000 b 2.689426509999999 -2.689426509999999 5.483776365000000 c 2.689426509999999 2.689426509999999 -5.483776365000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 3 S 0.75409590032293 0.75409590032293 0.00000000000000 32.065 4 S 0.50409590032293 0.00409590032293 0.50000000000000 32.065 5 S 0.24590409967707 0.24590409967707 0.00000000000000 32.065 6 S 0.99590409967707 0.49590409967707 0.50000000000000 32.065 7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.136559059999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.136559059999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.967552730000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 10 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 10 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 10 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 10 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 10 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 10 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 10 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 10 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 10 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 10 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 10 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 10 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 10 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 10 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 10 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 10 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 10 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 10 37 S 0.16666666666667 0.16666666666667 0.25409590032293 32.065 > 37 38 S 0.50000000000000 0.16666666666667 0.25409590032293 32.065 > 37 39 S 0.83333333333333 0.16666666666667 0.25409590032293 32.065 > 37 40 S 0.16666666666667 0.50000000000000 0.25409590032293 32.065 > 37 41 S 0.50000000000000 0.50000000000000 0.25409590032293 32.065 > 37 42 S 0.83333333333333 0.50000000000000 0.25409590032293 32.065 > 37 43 S 0.16666666666667 0.83333333333333 0.25409590032293 32.065 > 37 44 S 0.50000000000000 0.83333333333333 0.25409590032293 32.065 > 37 45 S 0.83333333333333 0.83333333333333 0.25409590032293 32.065 > 37 46 S 0.00000000000000 0.16666666666667 0.00409590032293 32.065 > 46 47 S 0.33333333333333 0.16666666666667 0.00409590032293 32.065 > 46 48 S 0.66666666666667 0.16666666666667 0.00409590032293 32.065 > 46 49 S 0.00000000000000 0.50000000000000 0.00409590032293 32.065 > 46 50 S 0.33333333333333 0.50000000000000 0.00409590032293 32.065 > 46 51 S 0.66666666666667 0.50000000000000 0.00409590032293 32.065 > 46 52 S 0.00000000000000 0.83333333333333 0.00409590032293 32.065 > 46 53 S 0.33333333333333 0.83333333333333 0.00409590032293 32.065 > 46 54 S 0.66666666666667 0.83333333333333 0.00409590032293 32.065 > 46 55 S 0.00000000000000 0.00000000000000 0.24590409967707 32.065 > 55 56 S 0.33333333333333 0.00000000000000 0.24590409967707 32.065 > 55 57 S 0.66666666666667 0.00000000000000 0.24590409967707 32.065 > 55 58 S 0.00000000000000 0.33333333333333 0.24590409967707 32.065 > 55 59 S 0.33333333333333 0.33333333333333 0.24590409967707 32.065 > 55 60 S 0.66666666666667 0.33333333333333 0.24590409967707 32.065 > 55 61 S 0.00000000000000 0.66666666666667 0.24590409967707 32.065 > 55 62 S 0.33333333333333 0.66666666666667 0.24590409967707 32.065 > 55 63 S 0.66666666666667 0.66666666666667 0.24590409967707 32.065 > 55 64 S 0.00000000000000 0.16666666666667 0.49590409967707 32.065 > 64 65 S 0.33333333333333 0.16666666666667 0.49590409967707 32.065 > 64 66 S 0.66666666666667 0.16666666666667 0.49590409967707 32.065 > 64 67 S 0.00000000000000 0.50000000000000 0.49590409967707 32.065 > 64 68 S 0.33333333333333 0.50000000000000 0.49590409967707 32.065 > 64 69 S 0.66666666666667 0.50000000000000 0.49590409967707 32.065 > 64 70 S 0.00000000000000 0.83333333333333 0.49590409967707 32.065 > 64 71 S 0.33333333333333 0.83333333333333 0.49590409967707 32.065 > 64 72 S 0.66666666666667 0.83333333333333 0.49590409967707 32.065 > 64 73 S 0.00000000000000 0.00000000000000 0.75409590032293 32.065 > 37 74 S 0.33333333333333 0.00000000000000 0.75409590032293 32.065 > 37 75 S 0.66666666666667 0.00000000000000 0.75409590032293 32.065 > 37 76 S 0.00000000000000 0.33333333333333 0.75409590032293 32.065 > 37 77 S 0.33333333333333 0.33333333333333 0.75409590032293 32.065 > 37 78 S 0.66666666666667 0.33333333333333 0.75409590032293 32.065 > 37 79 S 0.00000000000000 0.66666666666667 0.75409590032293 32.065 > 37 80 S 0.33333333333333 0.66666666666667 0.75409590032293 32.065 > 37 81 S 0.66666666666667 0.66666666666667 0.75409590032293 32.065 > 37 82 S 0.16666666666667 0.00000000000000 0.50409590032293 32.065 > 46 83 S 0.50000000000000 0.00000000000000 0.50409590032293 32.065 > 46 84 S 0.83333333333333 0.00000000000000 0.50409590032293 32.065 > 46 85 S 0.16666666666667 0.33333333333333 0.50409590032293 32.065 > 46 86 S 0.50000000000000 0.33333333333333 0.50409590032293 32.065 > 46 87 S 0.83333333333333 0.33333333333333 0.50409590032293 32.065 > 46 88 S 0.16666666666667 0.66666666666667 0.50409590032293 32.065 > 46 89 S 0.50000000000000 0.66666666666667 0.50409590032293 32.065 > 46 90 S 0.83333333333333 0.66666666666667 0.50409590032293 32.065 > 46 91 S 0.16666666666667 0.16666666666667 0.74590409967707 32.065 > 55 92 S 0.50000000000000 0.16666666666667 0.74590409967707 32.065 > 55 93 S 0.83333333333333 0.16666666666667 0.74590409967707 32.065 > 55 94 S 0.16666666666667 0.50000000000000 0.74590409967707 32.065 > 55 95 S 0.50000000000000 0.50000000000000 0.74590409967707 32.065 > 55 96 S 0.83333333333333 0.50000000000000 0.74590409967707 32.065 > 55 97 S 0.16666666666667 0.83333333333333 0.74590409967707 32.065 > 55 98 S 0.50000000000000 0.83333333333333 0.74590409967707 32.065 > 55 99 S 0.83333333333333 0.83333333333333 0.74590409967707 32.065 > 55 100 S 0.16666666666667 0.00000000000000 0.99590409967707 32.065 > 64 101 S 0.50000000000000 0.00000000000000 0.99590409967707 32.065 > 64 102 S 0.83333333333333 0.00000000000000 0.99590409967707 32.065 > 64 103 S 0.16666666666667 0.33333333333333 0.99590409967707 32.065 > 64 104 S 0.50000000000000 0.33333333333333 0.99590409967707 32.065 > 64 105 S 0.83333333333333 0.33333333333333 0.99590409967707 32.065 > 64 106 S 0.16666666666667 0.66666666666667 0.99590409967707 32.065 > 64 107 S 0.50000000000000 0.66666666666667 0.99590409967707 32.065 > 64 108 S 0.83333333333333 0.66666666666667 0.99590409967707 32.065 > 64 109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 109 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 109 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 109 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 109 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 109 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 109 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 109 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 109 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 109 118 Y 0.00000000000000 0.16666666666667 0.25000000000000 88.906 > 118 119 Y 0.33333333333333 0.16666666666667 0.25000000000000 88.906 > 118 120 Y 0.66666666666667 0.16666666666667 0.25000000000000 88.906 > 118 121 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 118 122 Y 0.33333333333333 0.50000000000000 0.25000000000000 88.906 > 118 123 Y 0.66666666666667 0.50000000000000 0.25000000000000 88.906 > 118 124 Y 0.00000000000000 0.83333333333333 0.25000000000000 88.906 > 118 125 Y 0.33333333333333 0.83333333333333 0.25000000000000 88.906 > 118 126 Y 0.66666666666667 0.83333333333333 0.25000000000000 88.906 > 118 127 Y 0.16666666666667 0.16666666666667 0.50000000000000 88.906 > 109 128 Y 0.50000000000000 0.16666666666667 0.50000000000000 88.906 > 109 129 Y 0.83333333333333 0.16666666666667 0.50000000000000 88.906 > 109 130 Y 0.16666666666667 0.50000000000000 0.50000000000000 88.906 > 109 131 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 109 132 Y 0.83333333333333 0.50000000000000 0.50000000000000 88.906 > 109 133 Y 0.16666666666667 0.83333333333333 0.50000000000000 88.906 > 109 134 Y 0.50000000000000 0.83333333333333 0.50000000000000 88.906 > 109 135 Y 0.83333333333333 0.83333333333333 0.50000000000000 88.906 > 109 136 Y 0.16666666666667 0.00000000000000 0.75000000000000 88.906 > 118 137 Y 0.50000000000000 0.00000000000000 0.75000000000000 88.906 > 118 138 Y 0.83333333333333 0.00000000000000 0.75000000000000 88.906 > 118 139 Y 0.16666666666667 0.33333333333333 0.75000000000000 88.906 > 118 140 Y 0.50000000000000 0.33333333333333 0.75000000000000 88.906 > 118 141 Y 0.83333333333333 0.33333333333333 0.75000000000000 88.906 > 118 142 Y 0.16666666666667 0.66666666666667 0.75000000000000 88.906 > 118 143 Y 0.50000000000000 0.66666666666667 0.75000000000000 88.906 > 118 144 Y 0.83333333333333 0.66666666666667 0.75000000000000 88.906 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5484293 0.0000000 0.0000000 0.0000000 6.5484293 0.0000000 0.0000000 0.0000000 6.1424691 -------------------------- Born effective charges -------------------------- 1 Li 1.1848720 0.0000000 0.0000000 0.0000000 1.1848720 0.0000000 0.0000000 0.0000000 1.2988063 2 Li 1.1848720 0.0000000 0.0000000 0.0000000 1.1848720 0.0000000 0.0000000 0.0000000 1.2988063 3 S -3.7255241 0.0000000 0.0000000 0.0000000 -1.7378001 0.0000000 0.0000000 0.0000000 -2.4425231 4 S -1.7378001 0.0000000 0.0000000 0.0000000 -3.7255241 0.0000000 0.0000000 0.0000000 -2.4425231 5 S -1.7378001 0.0000000 0.0000000 0.0000000 -3.7255241 0.0000000 0.0000000 0.0000000 -2.4425231 6 S -3.7255241 0.0000000 0.0000000 0.0000000 -1.7378001 0.0000000 0.0000000 0.0000000 -2.4425231 7 Y 4.2784522 0.0000000 0.0000000 0.0000000 4.2784522 0.0000000 0.0000000 0.0000000 3.5862399 8 Y 4.2784522 0.0000000 0.0000000 0.0000000 4.2784522 0.0000000 0.0000000 0.0000000 3.5862399 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] 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: 0.77, Number of G-points: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 -0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 -0.000) 0.000 3.662 ( 0.000 -0.000 0.000) 0.000 3.808 ( 0.000 -0.000 -0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 -0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 -0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 5.939 ( 0.000 -0.000 -0.000) 0.000 5.939 ( 0.000 -0.000 0.000) 0.000 6.421 ( 0.000 0.000 -0.000) 0.000 7.109 ( 0.000 -0.000 -0.000) 0.000 7.153 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 -0.000 -0.000) 0.000 8.369 ( 0.000 -0.000 0.000) 0.000 8.369 ( 0.000 -0.000 0.000) 0.000 8.750 ( 0.000 -0.000 0.000) 0.000 8.750 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 20.353 20.353 0.000) 28.784 1.192 ( 27.732 27.732 0.000) 39.219 1.781 ( 40.843 40.843 0.000) 57.760 3.230 ( 5.768 5.768 0.000) 8.157 3.467 ( 15.226 15.226 0.000) 21.534 3.571 ( -3.404 -3.404 -0.000) 4.815 3.816 ( 0.172 0.172 0.000) 0.243 4.084 ( 11.970 11.970 0.000) 16.928 4.376 ( 4.798 4.798 0.000) 6.786 4.404 ( 3.792 3.792 0.000) 5.362 4.449 ( 3.377 3.377 0.000) 4.776 4.743 ( -2.427 -2.427 -0.000) 3.433 5.927 ( 0.876 0.876 0.000) 1.239 6.014 ( 8.683 8.683 0.000) 12.280 6.083 ( 7.035 7.035 0.000) 9.948 6.375 ( -1.042 -1.042 -0.000) 1.473 6.753 ( 14.544 14.544 0.000) 20.569 7.007 ( -3.686 -3.686 -0.000) 5.213 7.250 ( 4.566 4.566 0.000) 6.457 7.999 ( 0.340 0.340 0.000) 0.481 8.340 ( -0.922 -0.922 -0.000) 1.304 8.713 ( -1.797 -1.797 -0.000) 2.541 9.000 ( 10.547 10.547 0.000) 14.916 11.600 ( -5.398 -5.398 -0.000) 7.634 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 17.877 17.877 0.000) 25.282 2.237 ( 21.943 21.943 0.000) 31.032 3.280 ( 30.621 30.621 0.000) 43.305 3.418 ( -4.088 -4.088 -0.000) 5.782 3.509 ( 5.341 5.341 0.000) 7.553 3.795 ( -0.296 -0.296 -0.000) 0.418 4.117 ( 14.031 14.031 0.000) 19.843 4.481 ( -0.504 -0.504 -0.000) 0.713 4.619 ( 4.982 4.982 0.000) 7.045 4.635 ( 7.141 7.141 0.000) 10.099 4.651 ( 13.630 13.630 0.000) 19.276 4.680 ( 0.461 0.461 0.000) 0.652 6.052 ( 4.898 4.898 0.000) 6.927 6.340 ( -0.036 -0.036 -0.000) 0.051 6.486 ( 11.915 11.915 0.000) 16.850 6.519 ( 13.386 13.386 0.000) 18.931 6.905 ( -0.151 -0.151 -0.000) 0.213 7.504 ( 7.255 7.255 0.000) 10.260 7.525 ( 21.608 21.608 0.000) 30.558 8.096 ( 5.556 5.556 0.000) 7.858 8.339 ( 1.173 1.173 0.000) 1.659 8.601 ( -3.524 -3.524 -0.000) 4.984 9.481 ( 11.461 11.461 0.000) 16.209 11.348 ( -6.308 -6.308 -0.000) 8.921 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 13.593 13.593 0.000) 19.224 2.888 ( 8.038 8.038 0.000) 11.368 3.238 ( -4.090 -4.090 -0.000) 5.784 3.405 ( -7.526 -7.526 -0.000) 10.643 3.999 ( 7.527 7.527 0.000) 10.645 4.246 ( 16.069 16.069 0.000) 22.724 4.438 ( -0.392 -0.392 -0.000) 0.554 4.565 ( 7.679 7.679 0.000) 10.860 4.761 ( 3.283 3.283 0.000) 4.643 4.849 ( 5.522 5.522 0.000) 7.810 4.953 ( 7.463 7.463 0.000) 10.554 5.083 ( 6.775 6.775 0.000) 9.581 6.298 ( 6.654 6.654 0.000) 9.410 6.415 ( 3.797 3.797 0.000) 5.370 6.802 ( 2.673 2.673 0.000) 3.780 6.809 ( 0.539 0.539 0.000) 0.762 7.298 ( 17.055 17.055 0.000) 24.119 7.814 ( 7.235 7.235 0.000) 10.232 8.397 ( 1.690 1.690 0.000) 2.390 8.400 ( 15.767 15.767 0.000) 22.298 8.453 ( 0.012 0.012 0.000) 0.017 8.519 ( 12.766 12.766 0.000) 18.054 9.894 ( 8.609 8.609 0.000) 12.176 11.068 ( -7.784 -7.784 -0.000) 11.008 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 8.334 8.334 0.000) 11.787 2.951 ( -1.561 -1.561 -0.000) 2.208 3.105 ( -3.277 -3.277 -0.000) 4.634 3.110 ( -5.020 -5.020 -0.000) 7.100 4.269 ( 5.132 5.132 0.000) 7.257 4.412 ( -1.774 -1.774 -0.000) 2.508 4.673 ( 5.607 5.607 0.000) 7.930 4.755 ( 1.444 1.444 0.000) 2.042 4.938 ( 4.213 4.213 0.000) 5.957 5.008 ( 1.370 1.370 0.000) 1.938 5.185 ( 3.402 3.402 0.000) 4.811 5.234 ( 1.007 1.007 0.000) 1.424 6.570 ( 6.080 6.080 0.000) 8.598 6.613 ( 4.921 4.921 0.000) 6.960 6.770 ( -2.399 -2.399 -0.000) 3.392 6.770 ( -3.311 -3.311 -0.000) 4.683 7.895 ( 9.681 9.681 0.000) 13.691 8.035 ( 2.255 2.255 0.000) 3.189 8.355 ( -0.397 -0.397 -0.000) 0.562 8.392 ( -1.352 -1.352 -0.000) 1.913 8.986 ( 7.124 7.124 0.000) 10.075 8.987 ( 7.474 7.474 0.000) 10.569 10.246 ( 9.325 9.325 0.000) 13.188 10.678 ( -10.795 -10.795 -0.000) 15.267 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 0.000 21.711 8.860) 23.449 1.372 ( 0.000 22.296 16.367) 27.658 2.667 ( 0.000 48.688 7.186) 49.216 3.192 ( -0.000 4.484 -2.594) 5.180 3.662 ( 0.000 15.711 -3.942) 16.198 3.750 ( -0.000 2.617 -7.083) 7.551 3.809 ( 0.000 7.555 -1.933) 7.799 4.049 ( 0.000 5.248 3.454) 6.283 4.164 ( 0.000 11.657 1.548) 11.759 4.480 ( -0.000 2.836 -12.547) 12.863 4.799 ( 0.000 15.189 2.118) 15.336 5.133 ( 0.000 14.950 -0.735) 14.968 5.863 ( 0.000 1.300 -0.123) 1.306 5.987 ( 0.000 1.978 -0.098) 1.980 6.072 ( 0.000 8.559 0.810) 8.597 6.427 ( 0.000 3.153 -0.504) 3.193 6.824 ( -0.000 6.695 -7.397) 9.977 7.065 ( 0.000 3.492 5.125) 6.201 7.484 ( 0.000 5.012 14.167) 15.028 7.966 ( -0.000 1.279 -5.341) 5.492 8.288 ( -0.000 -2.294 -2.156) 3.148 8.739 ( 0.000 -1.066 1.412) 1.769 9.163 ( 0.000 15.585 1.375) 15.646 11.237 ( -0.000 -6.131 -16.623) 17.718 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 7.782 19.215 8.129) 22.268 2.035 ( 30.370 13.879 4.979) 33.761 3.365 ( 6.836 10.322 -4.348) 13.122 3.528 ( 3.431 7.941 -0.345) 8.658 3.626 ( -4.002 9.193 2.948) 10.451 3.858 ( -5.273 1.152 -3.426) 6.393 4.036 ( 3.091 8.128 0.256) 8.700 4.295 ( 13.860 8.385 2.133) 16.339 4.470 ( 2.483 -0.011 -10.612) 10.898 4.628 ( 12.702 8.670 -0.632) 15.392 5.051 ( -8.469 13.787 2.173) 16.326 5.161 ( -17.631 13.164 2.333) 22.126 6.006 ( 4.823 3.116 -3.166) 6.556 6.212 ( 13.045 2.591 1.871) 13.430 6.459 ( 13.321 8.426 1.919) 15.878 6.528 ( 4.482 7.716 -0.697) 8.950 6.915 ( 5.234 -0.369 1.946) 5.596 7.327 ( 6.821 10.458 -6.999) 14.314 7.727 ( 9.751 8.976 9.129) 16.093 8.067 ( 4.142 6.816 -5.436) 9.652 8.279 ( 3.596 -1.741 -0.632) 4.045 8.656 ( -5.367 -0.796 0.365) 5.438 9.567 ( 7.507 13.774 2.408) 15.871 11.045 ( 3.589 -14.313 -5.872) 15.882 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 9.446 12.188 3.749) 15.869 2.840 ( 20.861 6.688 3.790) 22.232 3.361 ( -12.646 1.638 -1.314) 12.819 3.521 ( -12.454 -4.455 -2.528) 13.466 3.711 ( 12.270 1.631 -5.301) 13.465 3.971 ( 14.220 -3.517 1.893) 14.770 4.269 ( 8.777 1.087 -5.534) 10.433 4.511 ( 6.594 -0.229 -3.581) 7.507 4.812 ( 13.019 7.697 3.830) 15.602 4.968 ( 6.084 1.107 5.078) 8.002 5.073 ( -6.061 6.211 0.277) 8.683 5.110 ( -3.399 3.272 1.118) 4.848 6.216 ( 8.799 3.213 -2.077) 9.594 6.425 ( 4.183 3.372 -0.662) 5.414 6.670 ( 4.846 0.683 -3.275) 5.888 6.822 ( 3.849 -1.356 2.450) 4.760 7.242 ( 20.246 5.641 8.032) 22.500 7.651 ( 11.663 1.570 -0.427) 11.775 8.186 ( 20.031 3.227 -4.084) 20.696 8.347 ( 4.280 -0.618 -0.032) 4.325 8.437 ( 13.249 7.490 -2.114) 15.365 8.512 ( -6.444 -0.375 -0.084) 6.456 9.988 ( 7.058 11.650 1.520) 13.706 10.830 ( 3.387 -13.356 -1.493) 13.859 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.762 ( 8.771 3.465 -0.280) 9.435 3.036 ( -2.986 -1.264 4.286) 5.375 3.172 ( -6.256 2.039 0.520) 6.601 3.226 ( -8.870 -0.301 0.566) 8.893 3.998 ( 13.302 -1.114 -10.112) 16.746 4.136 ( 5.864 -4.939 -11.519) 13.837 4.443 ( 14.012 -4.450 3.271) 15.061 4.702 ( 9.858 -2.844 5.288) 11.543 4.907 ( 1.469 -6.931 2.366) 7.469 5.035 ( -0.571 -1.273 2.648) 2.993 5.116 ( 8.668 -1.898 2.845) 9.318 5.174 ( 5.674 -4.075 2.020) 7.272 6.466 ( 9.680 1.000 -2.184) 9.973 6.559 ( 3.755 1.159 -5.103) 6.441 6.683 ( 0.662 -5.670 -0.937) 5.785 6.800 ( -1.498 0.309 2.756) 3.152 7.669 ( 19.059 -7.383 4.401) 20.907 7.865 ( 12.855 -6.167 9.035) 16.879 8.386 ( 0.137 -0.141 0.086) 0.214 8.402 ( -2.815 0.767 0.051) 2.918 8.573 ( 19.209 -8.409 -8.829) 22.752 8.750 ( 13.658 -6.261 -1.201) 15.073 10.291 ( 5.201 3.597 -4.044) 7.506 10.656 ( -2.422 -3.065 4.505) 5.963 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -15.634 15.634 20.361) 30.057 1.294 ( -25.653 25.653 10.507) 37.770 1.886 ( -36.753 36.753 11.749) 53.288 3.226 ( -7.008 7.008 -0.349) 9.917 3.396 ( -11.693 11.693 -6.762) 17.866 3.562 ( 0.339 -0.339 -1.528) 1.601 3.747 ( -2.254 2.254 -7.014) 7.705 4.095 ( -11.192 11.192 1.090) 15.865 4.152 ( -10.075 10.075 -6.609) 15.706 4.349 ( -5.377 5.377 -3.202) 8.251 4.705 ( 1.101 -1.101 -3.913) 4.211 4.746 ( 7.016 -7.016 9.819) 13.959 5.887 ( -1.377 1.377 -2.929) 3.517 5.991 ( -8.019 8.019 -1.773) 11.478 6.091 ( -7.291 7.291 0.380) 10.319 6.328 ( -7.987 7.987 -4.250) 12.068 6.774 ( 1.290 -1.290 0.642) 1.934 7.069 ( 3.209 -3.209 6.471) 7.903 7.458 ( -1.276 1.276 17.987) 18.077 7.951 ( -0.013 0.013 -4.960) 4.960 8.338 ( 0.372 -0.372 -0.185) 0.558 8.701 ( 1.740 -1.740 -1.179) 2.729 9.012 ( -10.603 10.603 1.381) 15.058 11.274 ( -7.454 7.454 -28.864) 30.729 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 0.000 5.686 2.773) 6.326 2.265 ( 0.000 8.627 4.281) 9.631 3.293 ( -0.000 1.278 -1.281) 1.810 3.574 ( -0.000 -1.290 -1.241) 1.790 3.862 ( 0.000 5.044 1.684) 5.318 4.038 ( 0.000 2.317 0.071) 2.318 4.175 ( -0.000 -0.823 -3.363) 3.463 4.260 ( 0.000 6.459 2.028) 6.770 4.357 ( -0.000 3.315 -4.055) 5.238 4.520 ( 0.000 3.249 -0.219) 3.256 5.381 ( 0.000 4.936 -0.385) 4.951 5.722 ( 0.000 7.098 0.091) 7.099 5.913 ( 0.000 0.613 0.026) 0.613 6.052 ( 0.000 0.722 -0.172) 0.743 6.515 ( 0.000 5.258 3.676) 6.416 6.585 ( 0.000 2.450 0.227) 2.460 6.767 ( -0.000 -0.807 -3.777) 3.862 7.414 ( 0.000 5.239 2.296) 5.720 7.768 ( -0.000 -1.434 -0.807) 1.646 8.084 ( 0.000 5.718 -1.493) 5.909 8.176 ( -0.000 -1.063 -0.645) 1.244 8.726 ( 0.000 -0.196 0.405) 0.450 9.796 ( 0.000 8.920 2.716) 9.325 10.641 ( -0.000 -8.861 -3.536) 9.541 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 23.004 -3.542 -0.980) 23.296 2.420 ( 11.431 1.289 -4.625) 12.398 3.382 ( 5.266 -5.548 1.231) 7.748 3.544 ( 1.625 1.507 -1.629) 2.750 3.767 ( -15.192 -1.480 1.009) 15.297 3.839 ( -3.379 -5.187 3.289) 7.010 4.131 ( 0.921 -3.389 3.218) 4.763 4.263 ( 3.273 -1.568 -5.839) 6.875 4.591 ( 16.449 -4.396 0.335) 17.029 4.734 ( 13.790 -3.973 0.417) 14.357 5.225 ( -9.810 -7.263 1.951) 12.361 5.412 ( -16.920 -5.341 1.252) 17.788 6.018 ( 7.854 -0.818 -1.910) 8.125 6.265 ( 10.153 -1.582 -0.624) 10.295 6.598 ( 0.629 -1.989 -0.650) 2.185 6.664 ( 9.913 -3.446 2.362) 10.758 6.913 ( 17.944 -4.732 3.136) 18.821 7.547 ( 5.015 2.198 -3.899) 6.722 7.755 ( 7.140 -7.031 3.283) 10.545 8.183 ( 8.053 -4.964 -0.912) 9.504 8.235 ( 6.135 0.078 -0.264) 6.141 8.659 ( -6.394 0.820 -0.393) 6.458 9.935 ( 6.862 -4.145 -3.654) 8.810 10.617 ( 4.451 2.549 4.495) 6.820 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 9.603 -8.624 -8.552) 15.483 2.911 ( 23.987 -6.953 -7.688) 26.131 3.216 ( -3.725 -1.248 5.289) 6.589 3.492 ( -8.968 0.695 3.157) 9.533 3.592 ( 4.659 -13.775 -4.819) 15.319 3.721 ( 5.716 -2.209 1.922) 6.422 4.219 ( 9.746 0.107 6.189) 11.546 4.400 ( 14.652 -5.051 -2.311) 15.669 4.728 ( 14.374 -13.033 -2.659) 19.584 4.801 ( -4.480 -12.768 5.642) 14.660 4.870 ( 11.991 -9.560 1.781) 15.439 4.988 ( -4.954 -11.586 0.908) 12.634 6.145 ( 8.399 -4.592 -4.194) 10.451 6.394 ( 7.346 -1.955 0.038) 7.602 6.529 ( -0.285 -4.413 -2.489) 5.075 6.762 ( 10.006 -7.510 3.844) 13.087 7.137 ( 19.222 -13.097 8.058) 24.616 7.673 ( 7.842 -3.994 -7.827) 11.777 7.764 ( 12.991 -12.556 6.049) 19.053 8.220 ( 12.320 -11.667 -1.281) 17.016 8.370 ( 4.239 1.552 -0.869) 4.597 8.534 ( -6.429 0.798 -0.215) 6.482 9.930 ( 8.912 -10.184 -8.034) 15.738 10.810 ( 4.554 2.677 11.060) 12.257 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( -14.270 11.781 8.487) 20.358 2.168 ( -10.663 25.007 9.522) 28.805 3.306 ( -8.243 4.723 -2.554) 9.837 3.502 ( -6.522 -2.637 -0.940) 7.098 3.672 ( -10.209 1.200 1.006) 10.329 3.781 ( -3.520 -6.065 -4.615) 8.395 4.074 ( -9.435 3.997 4.149) 11.055 4.237 ( -1.548 3.492 -10.127) 10.823 4.372 ( -8.005 13.913 1.893) 16.163 4.612 ( -9.786 14.223 -1.094) 17.299 5.044 ( -13.252 -9.675 -2.242) 16.560 5.199 ( -14.765 -14.889 0.664) 20.979 5.966 ( -2.890 5.581 -0.843) 6.341 6.221 ( -3.258 11.726 -0.663) 12.188 6.487 ( -4.998 4.276 1.766) 6.810 6.537 ( -10.981 10.424 0.519) 15.150 6.891 ( -4.248 13.599 -5.457) 15.256 7.318 ( -7.193 2.520 7.168) 10.463 7.813 ( -2.522 5.389 -3.639) 6.974 7.977 ( -10.362 5.896 -0.449) 11.931 8.264 ( 1.578 4.843 -0.935) 5.178 8.666 ( 0.838 -6.162 0.699) 6.258 9.633 ( -13.643 7.578 4.899) 16.357 10.897 ( 8.305 4.767 -10.066) 13.893 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -12.991 12.991 13.000) 22.507 2.452 ( -20.068 20.068 10.757) 30.350 3.164 ( -18.161 18.161 0.580) 25.690 3.348 ( 1.899 -1.899 -4.330) 5.095 3.566 ( -0.135 0.135 -2.383) 2.391 3.774 ( -7.282 7.282 -11.027) 15.088 3.987 ( -16.420 16.420 10.186) 25.357 4.363 ( -1.063 1.063 -6.485) 6.657 4.486 ( -9.715 9.715 -1.156) 13.788 4.652 ( -13.922 13.922 -0.868) 19.708 4.704 ( -2.558 2.558 -2.795) 4.571 4.777 ( -4.720 4.720 1.051) 6.757 5.994 ( -5.199 5.199 0.153) 7.354 6.343 ( -8.855 8.855 -4.189) 13.206 6.423 ( 0.528 -0.528 3.319) 3.402 6.563 ( -14.500 14.500 -0.315) 20.509 7.031 ( -15.625 15.625 -12.114) 25.200 7.241 ( -3.966 3.966 15.184) 16.187 7.866 ( -4.097 4.097 -11.491) 12.869 7.911 ( -10.187 10.187 6.929) 15.986 8.365 ( -0.853 0.853 1.585) 1.991 8.575 ( 3.138 -3.138 -1.079) 4.567 9.567 ( -12.153 12.153 4.962) 17.889 11.055 ( -1.185 1.185 -13.904) 14.005 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -0.000 -12.612 -7.075) 14.460 2.021 ( -0.000 -14.245 -12.202) 18.756 3.233 ( 0.000 -4.298 2.601) 5.024 3.503 ( -0.000 -15.227 -3.997) 15.743 3.687 ( -0.000 -7.521 3.634) 8.353 3.937 ( -0.000 -7.204 1.529) 7.365 3.985 ( -0.000 -15.960 -2.189) 16.109 4.210 ( -0.000 -1.542 0.119) 1.546 4.247 ( 0.000 -4.553 11.078) 11.977 4.397 ( -0.000 -8.249 -0.883) 8.296 5.168 ( -0.000 -15.128 2.093) 15.272 5.443 ( -0.000 -18.455 2.232) 18.590 5.891 ( -0.000 -1.417 0.031) 1.417 6.024 ( -0.000 -1.798 0.180) 1.807 6.341 ( -0.000 -11.417 -3.420) 11.918 6.498 ( -0.000 -4.436 -0.313) 4.447 6.760 ( 0.000 -1.611 6.483) 6.680 7.294 ( -0.000 -6.052 -6.880) 9.163 7.755 ( -0.000 -2.205 -0.245) 2.219 7.922 ( -0.000 -7.404 2.569) 7.837 8.204 ( 0.000 1.525 2.140) 2.628 8.741 ( -0.000 1.201 -1.274) 1.751 9.544 ( -0.000 -14.693 -4.815) 15.462 10.840 ( 0.000 7.920 10.763) 13.363 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 12.652 -15.068 -14.217) 24.274 1.908 ( 26.529 -14.207 -13.906) 33.151 2.895 ( 6.103 -33.366 -7.388) 34.715 3.324 ( 11.211 -6.134 4.493) 13.547 3.501 ( -0.198 -7.459 -0.197) 7.464 3.658 ( 0.156 -9.314 6.103) 11.136 3.786 ( 3.995 -13.665 1.010) 14.273 4.215 ( 11.206 -2.356 1.285) 11.523 4.310 ( 4.684 0.728 7.563) 8.925 4.366 ( 12.687 -13.162 0.295) 18.284 4.748 ( -3.670 -13.201 1.659) 13.802 4.879 ( -12.199 -13.469 3.212) 18.454 5.903 ( 3.390 -2.904 0.423) 4.484 6.127 ( 10.569 -6.208 1.139) 12.310 6.259 ( 14.043 -11.730 0.235) 18.299 6.431 ( 1.253 -3.920 -0.229) 4.122 6.761 ( 7.021 -6.737 7.333) 12.184 7.207 ( 0.406 -2.359 -10.404) 10.676 7.747 ( 4.610 -3.467 -6.213) 8.478 7.839 ( -0.232 -2.112 6.472) 6.812 8.305 ( 4.630 2.437 0.326) 5.242 8.677 ( -6.394 -0.023 -0.199) 6.397 9.330 ( 10.027 -15.124 -4.169) 18.619 10.962 ( 6.350 -3.236 19.206) 20.486 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 8.403 20.533 -2.048) 22.280 2.330 ( 5.021 14.390 -4.941) 16.022 3.416 ( 3.015 8.709 2.154) 9.465 3.537 ( -1.182 -3.418 1.253) 3.828 3.777 ( 0.597 -14.552 -0.079) 14.564 3.863 ( 2.894 -1.033 -0.067) 3.074 4.159 ( 0.928 -1.431 -2.945) 3.403 4.268 ( 0.776 4.102 8.699) 9.649 4.563 ( 6.862 16.440 -3.132) 18.088 4.747 ( 2.950 14.232 0.785) 14.556 5.245 ( 5.168 -9.907 0.413) 11.182 5.412 ( 5.235 -17.451 -1.545) 18.285 6.012 ( 1.383 7.283 1.246) 7.517 6.268 ( 1.230 9.960 0.794) 10.067 6.577 ( 3.560 1.987 -1.189) 4.247 6.686 ( 2.177 9.990 -0.392) 10.232 6.949 ( 1.197 17.938 -0.581) 17.987 7.460 ( 6.015 4.939 -1.997) 8.035 7.839 ( -0.880 7.125 2.918) 7.750 8.174 ( 6.483 8.562 0.855) 10.774 8.238 ( -0.889 5.178 0.344) 5.265 8.653 ( -0.250 -6.212 -0.271) 6.223 9.876 ( 8.956 6.762 -2.736) 11.551 10.691 ( -9.239 4.417 3.437) 10.802 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( -1.848 9.380 2.677) 9.928 2.971 ( 0.376 23.758 -0.137) 23.762 3.309 ( -7.005 -9.803 0.902) 12.082 3.432 ( 4.442 -11.119 -0.885) 12.006 3.736 ( 0.569 4.760 -3.872) 6.163 3.796 ( -6.191 4.770 6.950) 10.458 4.235 ( -1.197 9.574 -2.130) 9.881 4.454 ( -1.167 13.517 1.302) 13.629 4.911 ( -4.093 13.652 -1.199) 14.303 5.007 ( -3.893 11.352 -2.527) 12.264 5.051 ( -8.536 -5.164 -0.741) 10.005 5.146 ( -2.836 -8.214 -0.673) 8.716 6.209 ( -1.239 10.216 2.189) 10.521 6.402 ( 0.258 4.102 2.558) 4.841 6.629 ( -3.721 2.551 0.397) 4.529 6.833 ( -0.685 4.495 -2.405) 5.144 7.353 ( -6.960 22.009 -6.854) 24.080 7.727 ( -0.127 12.624 -0.392) 12.630 8.002 ( -8.652 16.818 3.155) 19.174 8.339 ( -0.204 4.726 -0.417) 4.749 8.432 ( -5.250 13.117 1.576) 14.216 8.515 ( 0.763 -6.529 0.306) 6.581 10.089 ( -3.924 7.181 3.863) 9.049 10.717 ( 3.332 4.081 -4.531) 6.949 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( -8.841 8.841 5.985) 13.862 3.101 ( 1.111 -1.111 2.294) 2.781 3.222 ( -2.027 2.027 -3.365) 4.421 3.329 ( 6.669 -6.669 -2.391) 9.729 3.759 ( -9.421 9.421 5.878) 14.562 3.835 ( -4.915 4.915 1.338) 7.079 4.415 ( -7.243 7.243 -5.049) 11.420 4.651 ( -7.453 7.453 2.509) 10.835 4.801 ( -6.187 6.187 -4.390) 9.789 4.978 ( -4.491 4.491 -1.021) 6.432 5.006 ( -11.104 11.104 0.357) 15.708 5.097 ( -8.395 8.395 -2.461) 12.125 6.307 ( -6.773 6.773 5.030) 10.819 6.509 ( -1.410 1.410 4.018) 4.485 6.548 ( -4.620 4.620 -2.344) 6.941 6.874 ( -0.947 0.947 -3.050) 3.332 7.511 ( -16.205 16.205 -7.805) 24.209 7.874 ( -10.613 10.613 -2.969) 15.300 8.100 ( -17.281 17.281 4.465) 24.844 8.410 ( 0.116 -0.116 0.352) 0.389 8.419 ( 0.881 -0.881 -0.675) 1.417 8.515 ( -11.471 11.471 2.090) 16.357 10.096 ( -7.079 7.079 7.409) 12.455 10.834 ( 2.583 -2.583 -8.478) 9.232 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -0.000 -21.890 -16.145) 27.200 0.933 ( -0.000 -19.343 -26.099) 32.486 1.537 ( -0.000 -56.915 -16.308) 59.205 3.109 ( 0.000 -3.127 3.039) 4.360 3.284 ( -0.000 -17.749 3.338) 18.060 3.663 ( 0.000 -5.957 4.449) 7.435 3.682 ( 0.000 -4.370 11.981) 12.753 3.953 ( -0.000 -7.716 -3.979) 8.682 3.966 ( -0.000 -4.693 -0.784) 4.758 4.309 ( -0.000 -11.283 5.705) 12.643 4.700 ( 0.000 3.661 4.039) 5.451 4.963 ( -0.000 3.116 -5.498) 6.319 5.841 ( -0.000 -0.759 0.263) 0.803 5.926 ( -0.000 -5.403 2.800) 6.085 5.953 ( -0.000 -1.192 -0.037) 1.192 6.223 ( -0.000 -17.858 6.554) 19.023 6.861 ( 0.000 16.982 -5.609) 17.885 7.109 ( -0.000 4.192 -5.848) 7.196 7.480 ( -0.000 10.279 -26.235) 28.177 7.959 ( 0.000 0.288 4.189) 4.199 8.326 ( 0.000 1.358 2.701) 3.023 8.760 ( -0.000 0.814 -1.786) 1.962 8.869 ( -0.000 -11.609 0.284) 11.613 11.103 ( 0.000 -26.957 40.204) 48.405 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 20.435 10.944 -13.583) 26.868 1.708 ( 17.395 32.809 -7.743) 37.934 2.792 ( 42.221 13.063 -3.486) 44.332 3.353 ( 6.230 12.670 -0.592) 14.131 3.531 ( 2.851 -8.351 2.728) 9.237 3.762 ( 11.598 5.904 4.563) 13.792 3.832 ( 7.293 -1.365 3.184) 8.074 4.216 ( 0.468 15.396 -0.040) 15.403 4.357 ( 12.485 13.062 0.027) 18.069 4.484 ( 4.104 0.950 9.502) 10.394 4.749 ( 11.476 -3.566 -1.485) 12.108 4.877 ( 12.744 -15.871 -3.125) 20.593 5.937 ( 3.236 2.901 2.954) 5.255 6.144 ( 5.088 14.307 0.131) 15.186 6.251 ( 9.763 13.436 -0.819) 16.629 6.414 ( 2.827 -1.498 -0.850) 3.311 6.914 ( 4.638 8.393 5.800) 11.207 7.064 ( 9.046 1.213 -1.542) 9.256 7.550 ( 7.032 6.316 -13.116) 16.167 7.973 ( 2.414 1.194 5.777) 6.374 8.313 ( -1.584 1.844 0.401) 2.463 8.677 ( -1.050 -4.465 0.097) 4.588 9.276 ( 14.102 9.419 -1.854) 17.060 11.274 ( -6.702 2.145 13.818) 15.507 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 16.039 12.272 -7.338) 21.487 2.635 ( 12.888 22.675 -4.808) 26.521 3.353 ( -0.810 -7.610 1.811) 7.864 3.545 ( 4.768 -0.873 2.130) 5.294 3.634 ( 4.558 4.626 7.023) 9.565 3.990 ( 3.602 17.244 -5.103) 18.340 4.193 ( 7.155 8.914 6.320) 13.062 4.458 ( 4.201 3.424 3.421) 6.409 4.642 ( 5.243 12.120 -0.128) 13.206 4.873 ( 7.642 5.892 -4.234) 10.537 4.891 ( 10.535 -3.948 -0.183) 11.252 4.941 ( 12.348 0.272 -1.693) 12.466 6.130 ( 5.000 6.970 2.252) 8.868 6.369 ( 1.504 3.127 -1.604) 3.823 6.606 ( 5.674 6.542 5.484) 10.250 6.784 ( 6.845 10.264 -2.478) 12.583 7.076 ( 7.256 12.008 -10.646) 17.611 7.538 ( 9.422 12.301 8.419) 17.635 8.020 ( 12.285 18.219 -4.412) 22.413 8.207 ( 11.474 9.365 5.359) 15.751 8.357 ( 0.124 3.514 0.000) 3.516 8.537 ( -2.010 -5.534 0.244) 5.893 9.743 ( 11.719 8.714 -2.496) 14.816 11.103 ( -11.509 0.817 4.450) 12.366 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 10.057 10.390 -4.104) 15.031 3.023 ( 2.843 -1.452 -3.079) 4.435 3.180 ( -2.404 -3.792 -0.497) 4.517 3.274 ( -4.204 -10.482 0.492) 11.304 3.980 ( 3.174 11.033 9.641) 14.992 4.213 ( -2.949 6.069 11.646) 13.459 4.490 ( -0.232 14.496 -1.758) 14.604 4.698 ( 3.859 7.784 -1.912) 8.896 4.954 ( 7.186 2.562 -3.493) 8.391 4.980 ( 1.351 -0.134 -4.364) 4.570 5.098 ( 3.827 7.457 -2.419) 8.724 5.198 ( 1.882 5.557 -2.074) 6.223 6.400 ( 4.916 8.386 1.628) 9.856 6.506 ( 3.785 4.419 1.065) 5.915 6.742 ( 0.027 1.662 3.202) 3.608 6.835 ( -3.214 -1.759 -1.416) 3.928 7.672 ( 7.439 19.609 -9.263) 22.927 7.903 ( 2.346 11.544 -1.230) 11.845 8.397 ( -0.606 -2.620 0.140) 2.693 8.401 ( -0.871 -0.221 0.004) 0.899 8.623 ( 4.141 19.551 6.661) 21.065 8.725 ( 8.548 13.638 2.254) 16.253 10.116 ( 10.649 5.715 -1.622) 12.194 10.833 ( -11.699 -3.845 1.072) 12.362 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.909 ( -2.446 2.446 -1.510) 3.774 2.954 ( 1.772 -1.772 -2.885) 3.822 3.067 ( 2.920 -2.920 0.611) 4.175 3.107 ( 2.738 -2.738 -2.507) 4.613 4.181 ( -3.011 3.011 11.362) 12.134 4.188 ( -2.370 2.370 12.467) 12.910 4.693 ( -7.441 7.441 -2.843) 10.901 4.821 ( -1.893 1.893 -5.134) 5.789 4.968 ( -3.910 3.910 -1.548) 5.742 5.056 ( -0.426 0.426 -3.341) 3.395 5.242 ( -2.652 2.652 -3.338) 5.021 5.249 ( -2.259 2.259 -3.858) 5.009 6.623 ( -3.627 3.627 3.653) 6.297 6.647 ( -1.358 1.358 2.998) 3.561 6.658 ( -1.408 1.408 0.529) 2.061 6.749 ( 2.666 -2.666 -1.215) 3.962 7.973 ( -9.138 9.138 -4.397) 13.650 8.066 ( -4.953 4.953 -8.957) 11.370 8.364 ( 0.430 -0.430 0.303) 0.679 8.377 ( 0.820 -0.820 -0.378) 1.220 8.888 ( -9.589 9.589 7.752) 15.620 8.969 ( -5.761 5.761 2.843) 8.629 10.393 ( -2.706 2.706 3.476) 5.171 10.547 ( 4.375 -4.375 -4.281) 7.524 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 29.312 0.000) 29.312 0.614 ( 0.000 28.659 0.000) 28.659 1.392 ( 0.000 64.577 0.000) 64.577 3.138 ( 0.000 2.993 0.000) 2.993 3.316 ( 0.000 18.018 0.000) 18.018 3.710 ( 0.000 4.371 0.000) 4.371 3.857 ( 0.000 4.618 0.000) 4.618 3.910 ( 0.000 9.272 0.000) 9.272 3.993 ( -0.000 -10.263 -0.000) 10.263 4.427 ( 0.000 6.703 0.000) 6.703 4.644 ( 0.000 14.180 0.000) 14.180 4.815 ( 0.000 4.409 0.000) 4.409 5.844 ( 0.000 0.701 0.000) 0.701 5.952 ( 0.000 1.248 0.000) 1.248 5.967 ( 0.000 2.916 0.000) 2.916 6.399 ( 0.000 0.400 0.000) 0.400 6.597 ( 0.000 15.586 0.000) 15.586 7.052 ( -0.000 -4.584 -0.000) 4.584 7.199 ( 0.000 4.076 0.000) 4.076 8.001 ( 0.000 0.183 0.000) 0.183 8.353 ( -0.000 -1.541 -0.000) 1.541 8.742 ( -0.000 -0.681 -0.000) 0.681 8.873 ( 0.000 10.973 0.000) 10.973 11.642 ( -0.000 -7.936 -0.000) 7.936 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 12.222 23.891 0.000) 26.836 1.635 ( 34.248 18.750 0.000) 39.044 2.764 ( 16.294 45.872 0.000) 48.679 3.343 ( 9.689 5.326 0.000) 11.056 3.560 ( -10.117 1.211 -0.000) 10.190 3.806 ( 9.972 12.516 0.000) 16.003 3.867 ( -4.409 4.991 -0.000) 6.660 4.216 ( 18.360 -2.369 0.000) 18.512 4.357 ( 13.798 13.421 0.000) 19.249 4.633 ( -3.674 15.254 0.000) 15.690 4.690 ( -1.288 -2.352 -0.000) 2.682 4.828 ( -17.928 18.040 -0.000) 25.433 5.977 ( 1.754 3.390 0.000) 3.817 6.136 ( 17.220 3.217 0.000) 17.518 6.242 ( 12.710 8.523 0.000) 15.303 6.409 ( -1.777 5.094 0.000) 5.395 6.919 ( -0.068 -2.921 -0.000) 2.921 7.157 ( 11.999 21.516 0.000) 24.636 7.362 ( 5.670 5.570 0.000) 7.948 8.027 ( 1.477 2.695 0.000) 3.073 8.317 ( 0.817 -1.318 -0.000) 1.551 8.678 ( -3.650 -1.529 -0.000) 3.957 9.259 ( 9.195 13.734 0.000) 16.528 11.411 ( -0.448 -12.554 -0.000) 12.562 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 12.895 17.656 0.000) 21.863 2.590 ( 22.594 13.437 0.000) 26.287 3.369 ( -8.984 -0.868 -0.000) 9.026 3.565 ( -5.576 0.576 -0.000) 5.606 3.793 ( 21.126 13.439 0.000) 25.039 3.825 ( 7.162 2.198 0.000) 7.492 4.294 ( 15.944 4.481 0.000) 16.561 4.493 ( 0.906 5.906 0.000) 5.975 4.661 ( 6.480 0.731 0.000) 6.521 4.793 ( 2.880 8.529 0.000) 9.002 4.888 ( -4.753 10.893 0.000) 11.885 4.930 ( 4.866 12.298 0.000) 13.226 6.157 ( 6.617 4.842 0.000) 8.199 6.350 ( 3.447 2.009 0.000) 3.990 6.682 ( 8.253 5.837 0.000) 10.108 6.739 ( 9.208 5.842 0.000) 10.904 6.972 ( 10.432 8.147 0.000) 13.236 7.631 ( 9.504 4.244 0.000) 10.409 7.960 ( 21.829 18.465 0.000) 28.591 8.261 ( 9.417 9.841 0.000) 13.620 8.359 ( 3.685 0.664 0.000) 3.744 8.540 ( -5.371 -2.256 -0.000) 5.825 9.720 ( 8.650 11.780 0.000) 14.615 11.144 ( 0.075 -13.061 -0.000) 13.061 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 10.281 11.234 0.000) 15.228 2.991 ( 0.069 2.755 0.000) 2.756 3.176 ( -5.028 -2.191 -0.000) 5.484 3.279 ( -10.943 -4.523 -0.000) 11.841 4.119 ( 9.527 4.148 0.000) 10.391 4.272 ( 19.120 -4.269 0.000) 19.591 4.543 ( 1.062 1.271 0.000) 1.657 4.635 ( 10.750 0.307 0.000) 10.755 4.898 ( 0.588 8.869 0.000) 8.889 4.943 ( 2.999 1.325 0.000) 3.279 5.074 ( 6.412 3.456 0.000) 7.284 5.176 ( 4.346 1.940 0.000) 4.759 6.418 ( 8.344 4.733 0.000) 9.593 6.515 ( 4.386 5.552 0.000) 7.075 6.795 ( 1.160 -3.100 -0.000) 3.310 6.802 ( -0.638 -1.065 -0.000) 1.241 7.581 ( 19.424 8.878 0.000) 21.357 7.889 ( 10.637 -0.713 0.000) 10.661 8.398 ( -3.733 -0.798 -0.000) 3.818 8.401 ( 0.892 -0.778 0.000) 1.184 8.682 ( 20.315 5.885 0.000) 21.150 8.754 ( 13.871 7.702 0.000) 15.866 10.101 ( 5.644 11.604 0.000) 12.903 10.842 ( -4.054 -12.813 -0.000) 13.439 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.908 ( -5.025 -4.441 -0.000) 6.706 2.908 ( 4.441 5.025 0.000) 6.706 3.079 ( -2.677 2.033 -0.000) 3.362 3.079 ( -2.033 2.677 0.000) 3.362 4.332 ( -0.454 -5.374 -0.000) 5.393 4.332 ( 5.374 0.454 0.000) 5.393 4.682 ( 4.645 -7.864 -0.000) 9.133 4.682 ( 7.864 -4.645 0.000) 9.133 4.994 ( 1.150 -1.150 -0.000) 1.627 4.994 ( 1.150 -1.150 0.000) 1.627 5.210 ( 0.863 -3.508 -0.000) 3.613 5.210 ( 3.508 -0.863 0.000) 3.613 6.660 ( -2.031 -6.435 -0.000) 6.748 6.660 ( 6.435 2.031 0.000) 6.748 6.710 ( -2.549 -1.927 -0.000) 3.196 6.710 ( 1.927 2.549 0.000) 3.196 7.952 ( 4.756 -9.560 -0.000) 10.677 7.952 ( 9.560 -4.756 0.000) 10.677 8.370 ( -1.274 -0.086 -0.000) 1.277 8.370 ( 0.086 1.274 0.000) 1.277 8.981 ( 7.477 -8.127 -0.000) 11.044 8.981 ( 8.127 -7.477 0.000) 11.044 10.466 ( -9.296 -7.357 -0.000) 11.855 10.466 ( 7.357 9.296 0.000) 11.855 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 0.000 16.112 5.081) 16.894 1.820 ( 0.000 20.465 9.149) 22.417 3.277 ( -0.000 3.438 -1.990) 3.973 3.427 ( 0.000 21.556 3.056) 21.772 3.792 ( -0.000 4.130 -6.819) 7.972 3.951 ( 0.000 12.473 1.612) 12.577 3.952 ( 0.000 5.720 -0.199) 5.723 4.163 ( 0.000 4.383 3.418) 5.558 4.391 ( 0.000 9.442 -0.017) 9.442 4.495 ( -0.000 0.009 -13.314) 13.314 5.163 ( 0.000 15.806 3.234) 16.133 5.463 ( 0.000 15.345 -0.704) 15.362 5.892 ( 0.000 1.326 -0.010) 1.326 6.028 ( 0.000 1.863 -0.204) 1.874 6.266 ( 0.000 9.652 4.106) 10.489 6.506 ( 0.000 4.784 -1.208) 4.934 6.857 ( -0.000 -0.771 -3.050) 3.146 7.261 ( 0.000 9.920 -3.861) 10.644 7.625 ( 0.000 7.649 10.614) 13.083 8.027 ( -0.000 4.808 -5.394) 7.226 8.236 ( -0.000 -2.604 -1.285) 2.904 8.721 ( 0.000 -0.540 0.838) 0.997 9.479 ( 0.000 14.626 2.379) 14.819 11.001 ( -0.000 -14.854 -6.490) 16.210 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 5.229 14.164 3.366) 15.469 2.262 ( 29.153 8.135 2.344) 30.358 3.464 ( 11.337 1.207 -3.151) 11.829 3.576 ( -2.243 -0.570 -2.097) 3.123 3.755 ( -11.055 1.106 2.379) 11.362 3.848 ( -5.458 -2.232 0.885) 5.963 4.143 ( 1.005 2.708 -0.980) 3.050 4.448 ( 1.460 -2.082 -9.805) 10.129 4.498 ( 15.646 8.020 3.183) 17.867 4.746 ( 12.793 2.254 1.288) 13.054 5.237 ( -9.412 3.448 1.515) 10.137 5.368 ( -17.997 5.943 2.396) 19.103 6.057 ( 6.364 1.705 -3.310) 7.373 6.266 ( 12.510 2.234 1.583) 12.807 6.570 ( 5.956 2.731 -0.482) 6.570 6.650 ( 9.893 2.196 2.886) 10.536 6.928 ( 8.735 1.051 0.260) 8.802 7.460 ( 6.184 2.881 -0.214) 6.825 7.853 ( 11.276 2.362 0.249) 11.524 8.214 ( 7.571 4.887 -2.576) 9.372 8.243 ( 4.935 -1.228 -0.190) 5.089 8.650 ( -6.024 0.234 0.106) 6.030 9.837 ( 6.742 11.820 1.473) 13.687 10.739 ( 4.187 -13.714 -1.820) 14.454 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 7.974 4.664 -1.988) 9.449 2.916 ( 17.825 1.504 4.588) 18.468 3.366 ( -10.015 -6.108 -3.693) 12.298 3.431 ( -10.459 0.334 -1.191) 10.532 3.703 ( 8.629 -2.114 -0.163) 8.886 3.902 ( 15.830 -2.541 -1.860) 16.140 4.234 ( 6.855 -4.815 -4.155) 9.351 4.475 ( 9.045 -2.918 -0.061) 9.504 4.868 ( 10.872 -3.204 2.741) 11.661 4.913 ( 5.812 -5.822 6.327) 10.378 5.057 ( 1.472 -6.798 -0.663) 6.987 5.126 ( -8.187 -2.875 1.201) 8.760 6.258 ( 9.960 0.701 -2.775) 10.363 6.470 ( 5.902 -0.165 -3.615) 6.923 6.641 ( 2.687 -2.896 -0.679) 4.009 6.779 ( 4.305 -2.575 2.798) 5.744 7.244 ( 20.379 -5.379 3.707) 21.400 7.610 ( 10.490 -5.314 8.448) 14.479 8.147 ( 19.223 -6.473 -8.270) 21.905 8.331 ( 5.369 -0.915 0.467) 5.466 8.457 ( 12.447 -5.188 -1.012) 13.523 8.521 ( -6.147 0.914 -0.281) 6.221 10.163 ( 7.426 3.162 -3.836) 8.936 10.632 ( 4.005 -4.463 4.368) 7.419 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( 5.650 -5.650 -6.529) 10.318 3.034 ( -0.827 0.827 8.710) 8.789 3.202 ( -0.450 0.450 -1.774) 1.884 3.286 ( -5.542 5.542 2.371) 8.189 3.915 ( 9.967 -9.967 -10.460) 17.553 3.993 ( 7.123 -7.123 -13.963) 17.217 4.297 ( 9.790 -9.790 8.043) 16.012 4.569 ( 8.504 -8.504 12.131) 17.083 4.781 ( 5.352 -5.352 -3.335) 8.271 4.935 ( 4.873 -4.873 3.443) 7.703 5.006 ( 9.210 -9.210 0.085) 13.025 5.047 ( 7.704 -7.704 2.650) 11.213 6.414 ( 6.444 -6.444 -5.835) 10.821 6.524 ( 4.916 -4.916 0.746) 6.992 6.601 ( 0.820 -0.820 -5.680) 5.797 6.796 ( 1.985 -1.985 5.123) 5.842 7.412 ( 16.254 -16.254 1.933) 23.067 7.666 ( 11.599 -11.599 13.210) 21.061 8.293 ( 15.515 -15.515 -9.826) 24.041 8.406 ( 0.627 -0.627 0.772) 1.176 8.424 ( -0.163 0.163 -1.653) 1.669 8.533 ( 11.103 -11.103 0.489) 15.709 10.256 ( 5.277 -5.277 -10.046) 12.515 10.658 ( 0.202 -0.202 10.662) 10.666 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -0.000 -1.936 -1.276) 2.319 2.352 ( -0.000 -0.498 -5.161) 5.185 3.280 ( -0.000 -2.568 0.102) 2.570 3.545 ( 0.000 -1.108 1.976) 2.266 3.866 ( 0.000 -4.584 2.778) 5.360 4.026 ( -0.000 -3.510 1.303) 3.744 4.117 ( -0.000 -4.375 0.233) 4.382 4.307 ( -0.000 -2.128 -1.513) 2.612 4.335 ( -0.000 -5.617 -1.893) 5.928 4.526 ( -0.000 -2.580 -0.868) 2.722 5.358 ( -0.000 -7.247 2.233) 7.583 5.709 ( -0.000 -8.423 1.016) 8.484 5.914 ( -0.000 -0.612 0.014) 0.612 6.051 ( -0.000 -0.805 -0.069) 0.808 6.537 ( 0.000 -3.875 2.215) 4.463 6.583 ( -0.000 -2.091 0.296) 2.112 6.730 ( -0.000 -2.407 -1.154) 2.670 7.498 ( -0.000 2.511 -4.864) 5.474 7.686 ( 0.000 -6.027 5.973) 8.485 8.098 ( -0.000 -4.186 -2.282) 4.768 8.161 ( 0.000 -0.348 0.931) 0.994 8.735 ( 0.000 0.995 -0.489) 1.108 9.854 ( -0.000 -4.158 -3.518) 5.446 10.567 ( 0.000 2.011 4.376) 4.815 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 19.046 -9.213 -6.374) 22.097 2.367 ( 16.203 -6.014 -11.643) 20.839 3.251 ( 2.356 -6.755 3.362) 7.905 3.517 ( 2.265 -7.213 -1.849) 7.783 3.661 ( -0.337 -10.071 2.267) 10.328 3.703 ( -11.211 -5.286 3.309) 12.828 4.060 ( 5.540 -2.583 7.994) 10.063 4.168 ( 6.102 -9.054 -5.285) 12.131 4.415 ( 14.357 -10.068 -2.210) 17.674 4.592 ( 12.871 -9.448 1.048) 16.000 4.975 ( -9.398 -15.421 5.483) 18.873 5.185 ( -12.980 -16.425 1.622) 20.997 5.981 ( 7.028 -2.598 -2.397) 7.867 6.206 ( 11.221 -3.910 0.745) 11.906 6.511 ( 11.091 -10.512 1.549) 15.360 6.532 ( 1.947 -5.084 -0.587) 5.475 6.785 ( 11.715 -6.439 3.504) 13.820 7.515 ( 6.117 -7.672 -10.547) 14.406 7.635 ( 1.727 -0.430 11.028) 11.171 8.023 ( 5.938 -8.714 -2.504) 10.838 8.250 ( 6.584 1.611 0.356) 6.788 8.681 ( -6.879 0.976 -0.820) 6.996 9.748 ( 7.813 -12.813 -7.701) 16.868 10.689 ( 5.767 1.364 12.493) 13.827 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 10.061 -10.061 -12.565) 18.982 2.668 ( 18.509 -18.509 -12.023) 28.804 3.221 ( 15.417 -15.417 -4.809) 22.326 3.225 ( 0.428 -0.428 9.045) 9.065 3.509 ( -0.269 0.269 3.100) 3.123 3.650 ( 4.599 -4.599 1.617) 6.702 4.160 ( 17.992 -17.992 -7.316) 26.475 4.204 ( 3.746 -3.746 10.979) 12.190 4.491 ( 9.696 -9.696 -1.332) 13.776 4.607 ( 3.318 -3.318 6.850) 8.303 4.631 ( 13.071 -13.071 1.300) 18.531 4.768 ( 5.868 -5.868 1.942) 8.523 6.036 ( 5.664 -5.664 -4.187) 9.039 6.290 ( 7.514 -7.514 1.587) 10.744 6.481 ( 1.500 -1.500 -2.551) 3.318 6.525 ( 14.064 -14.064 3.627) 20.217 6.852 ( 12.971 -12.971 6.283) 19.391 7.491 ( 10.047 -10.047 -6.155) 15.485 7.661 ( -0.322 0.322 5.506) 5.525 7.992 ( 9.128 -9.128 -2.128) 13.083 8.403 ( 0.268 -0.268 -2.519) 2.547 8.557 ( -2.843 2.843 0.881) 4.116 9.688 ( 12.705 -12.705 -8.594) 19.918 10.775 ( 6.006 -6.006 16.464) 18.526 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( -12.600 11.079 9.126) 19.099 2.756 ( -11.006 23.138 8.139) 26.884 3.302 ( 0.376 -4.179 -3.740) 5.620 3.521 ( -11.127 3.703 0.933) 11.764 3.550 ( 1.017 -5.433 -3.119) 6.346 3.868 ( -2.576 6.839 -11.577) 13.691 4.241 ( -2.585 12.110 5.021) 13.363 4.390 ( -5.060 10.126 -3.032) 11.719 4.671 ( -11.227 13.026 2.777) 17.419 4.873 ( -10.224 -2.946 -2.186) 10.863 4.899 ( -9.579 11.764 -0.776) 15.191 4.983 ( -11.362 -5.312 1.620) 12.647 6.104 ( -5.086 7.453 0.120) 9.024 6.393 ( -0.028 4.600 0.671) 4.649 6.526 ( -6.573 3.448 -2.523) 7.840 6.804 ( -7.061 10.059 -0.546) 12.302 7.269 ( -8.270 20.251 0.844) 21.891 7.426 ( -12.204 8.835 5.424) 16.013 7.981 ( -6.461 11.176 -10.243) 16.480 8.173 ( -13.891 12.515 2.951) 18.929 8.360 ( 0.727 3.779 0.298) 3.860 8.533 ( 1.410 -5.977 -0.162) 6.144 9.811 ( -11.338 8.831 5.051) 15.233 10.987 ( 7.597 2.593 -8.198) 11.474 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -0.000 -16.690 -12.323) 20.746 1.710 ( -0.000 -15.167 -19.428) 24.648 2.862 ( -0.000 -42.302 -13.342) 44.356 3.130 ( 0.000 -5.234 3.842) 6.492 3.556 ( 0.000 -10.346 6.313) 12.120 3.660 ( -0.000 -13.192 3.402) 13.623 3.756 ( -0.000 -9.753 3.787) 10.462 4.081 ( -0.000 -6.367 0.360) 6.377 4.204 ( -0.000 -9.618 -2.802) 10.018 4.264 ( 0.000 1.940 10.499) 10.677 4.799 ( -0.000 -18.189 1.572) 18.257 5.062 ( -0.000 -15.583 7.303) 17.209 5.860 ( -0.000 -1.461 0.200) 1.474 5.985 ( -0.000 -1.833 0.054) 1.834 6.089 ( -0.000 -11.657 -1.056) 11.705 6.402 ( -0.000 -7.529 2.788) 8.029 6.716 ( 0.000 0.189 3.252) 3.258 7.204 ( -0.000 -1.402 -8.581) 8.694 7.704 ( -0.000 -0.943 -7.239) 7.300 7.853 ( 0.000 0.352 4.273) 4.288 8.236 ( 0.000 1.556 3.245) 3.599 8.771 ( -0.000 1.531 -1.916) 2.452 9.205 ( -0.000 -17.502 -3.450) 17.838 10.878 ( 0.000 -6.397 21.286) 22.226 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 12.770 -12.770 -19.220) 26.374 1.541 ( 22.009 -22.009 -15.611) 34.820 2.195 ( 25.450 -25.450 -20.765) 41.552 3.225 ( 10.485 -10.485 -0.460) 14.835 3.248 ( 8.655 -8.655 9.049) 15.222 3.515 ( 1.786 -1.786 3.217) 4.090 3.611 ( 4.733 -4.733 7.021) 9.700 4.103 ( 9.818 -9.818 1.546) 13.971 4.127 ( 7.108 -7.108 -1.940) 10.238 4.258 ( 5.607 -5.607 5.883) 9.873 4.612 ( 2.446 -2.446 5.895) 6.835 4.771 ( -5.566 5.566 5.945) 9.864 5.855 ( 1.623 -1.623 0.401) 2.329 5.968 ( 7.222 -7.222 0.598) 10.231 6.086 ( 7.198 -7.198 0.921) 10.221 6.240 ( 11.156 -11.156 5.044) 16.563 6.769 ( -6.449 6.449 0.725) 9.149 7.210 ( -1.499 1.499 -7.443) 7.739 7.746 ( -4.463 4.463 -11.799) 13.381 7.841 ( -1.619 1.619 5.946) 6.371 8.339 ( 1.028 -1.028 -0.563) 1.559 8.678 ( -1.978 1.978 1.118) 3.012 9.051 ( 11.037 -11.037 -2.923) 15.880 10.741 ( 17.023 -17.023 27.703) 36.701 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 7.538 9.780 -4.159) 13.029 2.922 ( 4.832 23.542 -4.497) 24.450 3.329 ( 3.315 -11.406 2.024) 12.049 3.464 ( -5.951 -10.014 2.832) 11.988 3.686 ( 4.475 6.605 -2.569) 8.382 3.878 ( -1.818 4.135 9.029) 10.096 4.248 ( -0.018 9.627 -1.016) 9.681 4.456 ( 1.129 13.046 1.899) 13.231 4.887 ( 6.587 14.115 -3.550) 15.976 5.018 ( 2.990 9.745 -0.538) 10.207 5.073 ( 6.506 -4.217 0.610) 7.777 5.139 ( 2.925 -8.074 -1.487) 8.715 6.190 ( 2.888 9.547 0.321) 9.979 6.397 ( 0.224 3.798 1.608) 4.130 6.632 ( 3.337 3.555 0.887) 4.955 6.851 ( -0.910 4.085 -0.469) 4.211 7.398 ( 2.754 22.746 -5.195) 23.493 7.646 ( 7.984 13.093 -2.271) 15.502 8.078 ( 1.430 16.062 7.195) 17.658 8.345 ( -0.325 4.336 0.195) 4.353 8.414 ( 7.157 13.515 0.028) 15.293 8.512 ( -0.549 -6.610 -0.049) 6.633 10.028 ( 8.787 7.118 -2.787) 11.646 10.788 ( -9.384 3.786 3.111) 10.586 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( -2.487 10.229 1.442) 10.626 3.093 ( -0.615 -7.921 -1.081) 8.018 3.189 ( 3.408 -4.104 -1.012) 5.430 3.250 ( 0.881 -4.623 -1.723) 5.011 3.872 ( -1.799 8.660 2.408) 9.167 3.934 ( -4.046 5.388 7.749) 10.269 4.500 ( -1.955 14.383 -2.195) 14.680 4.728 ( -1.176 10.326 0.576) 10.409 4.974 ( -7.723 0.124 -3.206) 8.363 5.066 ( -1.446 0.181 -0.479) 1.534 5.166 ( -3.662 9.400 -1.543) 10.206 5.217 ( -3.323 7.670 -2.119) 8.623 6.415 ( -3.374 8.739 3.227) 9.908 6.484 ( 2.389 5.042 2.007) 5.929 6.674 ( -5.470 0.850 -0.154) 5.538 6.841 ( 2.663 -2.756 -1.474) 4.106 7.774 ( -8.442 18.191 -5.975) 20.926 8.026 ( -2.544 14.210 -5.152) 15.328 8.386 ( -1.243 2.406 0.939) 2.866 8.402 ( -5.696 11.690 2.650) 13.271 8.406 ( -2.090 2.558 2.736) 4.289 8.717 ( -5.297 12.848 1.930) 14.030 10.217 ( -3.393 5.472 3.770) 7.461 10.739 ( 3.801 -2.719 -4.141) 6.244 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -0.000 -0.000 -26.526) 26.526 0.496 ( -0.000 -0.000 -26.526) 26.526 0.851 ( -0.000 -0.000 -45.718) 45.718 3.075 ( 0.000 0.000 3.198) 3.198 3.075 ( 0.000 0.000 3.198) 3.198 3.595 ( 0.000 0.000 5.691) 5.691 3.595 ( 0.000 0.000 5.691) 5.691 3.871 ( -0.000 -0.000 -5.188) 5.188 3.871 ( -0.000 -0.000 -5.188) 5.188 4.181 ( 0.000 0.000 5.792) 5.792 4.738 ( 0.000 0.000 6.739) 6.739 5.220 ( 0.000 0.000 9.642) 9.642 5.833 ( 0.000 0.000 0.331) 0.331 5.833 ( 0.000 0.000 0.331) 0.331 5.940 ( -0.000 -0.000 -0.103) 0.103 5.940 ( -0.000 -0.000 -0.103) 0.103 7.110 ( 0.000 0.000 4.580) 4.580 7.162 ( -0.000 -0.000 -5.389) 5.389 7.963 ( 0.000 0.000 3.598) 3.598 8.341 ( 0.000 0.000 2.881) 2.881 8.341 ( 0.000 0.000 2.881) 2.881 8.769 ( -0.000 -0.000 -1.912) 1.912 8.769 ( -0.000 -0.000 -1.912) 1.912 9.990 ( 0.000 0.000 6.857) 6.857 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 16.116 16.116 -10.648) 25.157 2.295 ( 21.392 21.392 -6.161) 30.874 3.208 ( 23.683 23.683 4.875) 33.846 3.401 ( -3.573 -3.573 1.819) 5.371 3.568 ( 5.096 5.096 -2.878) 7.760 3.835 ( 6.770 6.770 -5.277) 10.932 3.995 ( 11.127 11.127 11.447) 19.458 4.450 ( -0.135 -0.135 3.215) 3.220 4.536 ( 8.609 8.609 4.204) 12.880 4.657 ( 13.655 13.655 -0.333) 19.314 4.703 ( 3.516 3.516 -2.552) 5.589 4.730 ( 2.738 2.738 -3.787) 5.417 6.022 ( 5.075 5.075 2.491) 7.597 6.367 ( -0.380 -0.380 -2.584) 2.639 6.431 ( 10.467 10.467 4.910) 15.595 6.543 ( 14.181 14.181 -1.967) 20.152 7.003 ( 1.148 1.148 -9.987) 10.118 7.268 ( 15.593 15.593 13.479) 25.845 7.743 ( 12.311 12.311 -11.233) 20.720 8.035 ( 5.234 5.234 6.619) 9.929 8.345 ( 1.095 1.095 -0.685) 1.693 8.593 ( -3.401 -3.401 0.804) 4.877 9.501 ( 11.656 11.656 -2.290) 16.643 11.266 ( -3.891 -3.891 8.604) 10.213 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 12.860 12.860 -5.986) 19.147 2.926 ( 7.430 7.430 -4.007) 11.246 3.239 ( -3.565 -3.565 -0.148) 5.044 3.396 ( -7.440 -7.440 0.915) 10.562 3.853 ( 9.364 9.364 9.946) 16.562 4.245 ( 1.431 1.431 16.070) 16.197 4.401 ( 13.066 13.066 -11.049) 21.530 4.537 ( 5.597 5.597 2.132) 8.197 4.843 ( 6.047 6.047 0.302) 8.557 4.876 ( 3.848 3.848 -7.264) 9.076 4.968 ( 7.872 7.872 -1.284) 11.206 5.101 ( 7.249 7.249 -1.621) 10.379 6.276 ( 6.815 6.815 1.900) 9.823 6.426 ( 3.332 3.332 -1.123) 4.843 6.710 ( 3.126 3.126 5.547) 7.093 6.874 ( 0.200 0.200 -2.750) 2.765 7.403 ( 16.792 16.792 -11.043) 26.189 7.775 ( 9.600 9.600 4.273) 14.233 8.393 ( 3.023 3.023 1.029) 4.398 8.414 ( 12.461 12.461 -1.387) 17.677 8.450 ( 1.480 1.480 0.071) 2.094 8.451 ( 11.173 11.173 6.555) 17.107 9.917 ( 8.540 8.540 -2.522) 12.337 11.042 ( -7.066 -7.066 2.859) 10.395 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 8.079 8.079 -4.124) 12.147 2.968 ( -1.399 -1.399 -1.493) 2.479 3.104 ( -4.940 -4.940 0.651) 7.017 3.122 ( -3.532 -3.532 -1.968) 5.368 4.137 ( 4.631 4.631 10.483) 12.361 4.250 ( -1.053 -1.053 13.422) 13.504 4.756 ( 4.404 4.404 -5.335) 8.201 4.768 ( 3.724 3.724 0.239) 5.271 5.007 ( 2.148 2.148 -5.708) 6.466 5.020 ( 2.029 2.029 -1.526) 3.249 5.221 ( 3.713 3.713 -3.635) 6.386 5.270 ( 1.280 1.280 -3.501) 3.941 6.549 ( 6.098 6.098 1.990) 8.851 6.607 ( 4.562 4.562 0.495) 6.470 6.739 ( -1.448 -1.448 2.419) 3.170 6.769 ( -4.361 -4.361 0.649) 6.202 7.983 ( 8.846 8.846 -8.931) 15.371 8.071 ( 3.783 3.783 -3.397) 6.337 8.355 ( -0.390 -0.390 -0.056) 0.555 8.391 ( -1.302 -1.302 0.136) 1.847 8.920 ( 7.589 7.589 6.907) 12.763 8.951 ( 6.574 6.574 3.498) 9.934 10.261 ( 8.962 8.962 -1.498) 12.763 10.674 ( -10.322 -10.322 0.482) 14.606 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.000 24.130 0.000) 24.130 1.200 ( 0.000 27.267 0.000) 27.267 2.604 ( 0.000 51.013 0.000) 51.013 3.216 ( 0.000 4.246 0.000) 4.246 3.695 ( 0.000 15.302 0.000) 15.302 3.827 ( 0.000 6.418 0.000) 6.418 3.857 ( -0.000 -2.853 -0.000) 2.853 3.987 ( 0.000 7.268 0.000) 7.268 4.150 ( 0.000 12.742 0.000) 12.742 4.687 ( 0.000 18.592 0.000) 18.592 4.702 ( -0.000 -2.097 -0.000) 2.097 5.128 ( 0.000 18.663 0.000) 18.663 5.864 ( 0.000 1.236 0.000) 1.236 5.988 ( 0.000 2.042 0.000) 2.042 6.063 ( 0.000 6.277 0.000) 6.277 6.432 ( 0.000 3.182 0.000) 3.182 6.901 ( 0.000 2.040 0.000) 2.040 7.052 ( 0.000 15.532 0.000) 15.532 7.299 ( 0.000 4.968 0.000) 4.968 8.017 ( 0.000 1.626 0.000) 1.626 8.308 ( -0.000 -2.650 -0.000) 2.650 8.725 ( -0.000 -0.819 -0.000) 0.819 9.151 ( 0.000 14.826 0.000) 14.826 11.406 ( -0.000 -14.601 -0.000) 14.601 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 7.842 21.684 0.000) 23.058 1.989 ( 31.061 15.035 0.000) 34.508 3.445 ( 11.975 4.306 0.000) 12.725 3.485 ( 8.707 20.007 0.000) 21.820 3.607 ( -13.674 4.151 -0.000) 14.290 3.892 ( -8.203 0.032 -0.000) 8.203 4.040 ( 5.611 7.723 0.000) 9.546 4.269 ( 16.072 7.349 0.000) 17.673 4.593 ( 12.939 8.935 0.000) 15.724 4.638 ( -0.958 -2.556 -0.000) 2.730 4.999 ( -7.398 16.387 0.000) 17.979 5.145 ( -18.668 12.665 -0.000) 22.559 6.048 ( 3.230 3.213 0.000) 4.556 6.181 ( 14.758 2.126 0.000) 14.910 6.434 ( 16.116 9.481 0.000) 18.698 6.545 ( 3.189 6.179 0.000) 6.954 6.888 ( 1.062 0.365 0.000) 1.124 7.455 ( 6.751 2.781 0.000) 7.301 7.584 ( 13.097 18.066 0.000) 22.314 8.119 ( 4.214 6.097 0.000) 7.411 8.285 ( 3.163 -1.834 0.000) 3.657 8.653 ( -5.017 -0.801 -0.000) 5.081 9.545 ( 7.487 13.753 0.000) 15.659 11.100 ( 3.034 -16.855 -0.000) 17.126 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 9.254 14.185 0.000) 16.937 2.803 ( 19.981 6.835 0.000) 21.118 3.374 ( -13.325 1.159 -0.000) 13.375 3.543 ( -13.949 -2.633 -0.000) 14.196 3.839 ( 17.409 -4.894 0.000) 18.084 3.864 ( 15.204 1.549 0.000) 15.283 4.353 ( 13.788 1.212 0.000) 13.841 4.557 ( -1.081 -2.285 -0.000) 2.528 4.773 ( 12.503 7.860 0.000) 14.768 4.895 ( 4.424 0.961 0.000) 4.527 5.070 ( -7.740 6.313 -0.000) 9.988 5.101 ( 0.113 3.321 0.000) 3.323 6.241 ( 8.275 3.238 0.000) 8.885 6.425 ( 5.067 4.787 0.000) 6.971 6.720 ( 5.605 -1.713 0.000) 5.861 6.783 ( 3.521 -0.102 0.000) 3.523 7.165 ( 18.559 7.401 0.000) 19.981 7.651 ( 11.273 -2.724 0.000) 11.598 8.223 ( 21.436 6.219 0.000) 22.320 8.347 ( 4.274 -0.680 0.000) 4.327 8.462 ( 13.338 6.387 0.000) 14.788 8.513 ( -6.333 -0.289 -0.000) 6.339 9.974 ( 7.016 12.633 0.000) 14.451 10.843 ( 3.204 -14.778 -0.000) 15.121 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.766 ( 8.008 7.347 0.000) 10.867 2.987 ( -1.236 -3.665 -0.000) 3.867 3.168 ( -7.296 2.028 -0.000) 7.573 3.222 ( -9.946 -0.885 -0.000) 9.985 4.174 ( 10.103 1.220 0.000) 10.177 4.186 ( 19.264 -3.764 0.000) 19.629 4.477 ( 4.428 -6.513 -0.000) 7.876 4.563 ( 9.005 -8.707 0.000) 12.526 4.900 ( 5.575 -3.813 0.000) 6.754 4.999 ( -1.745 -0.935 -0.000) 1.980 5.088 ( 8.052 -1.766 0.000) 8.243 5.155 ( 4.338 -4.033 0.000) 5.923 6.489 ( 9.411 2.053 0.000) 9.633 6.617 ( 4.158 2.571 0.000) 4.888 6.695 ( 0.832 -5.048 -0.000) 5.116 6.766 ( -1.423 -2.452 -0.000) 2.835 7.632 ( 19.500 -3.812 0.000) 19.869 7.769 ( 12.155 -10.787 0.000) 16.251 8.385 ( 0.524 -0.254 0.000) 0.582 8.402 ( -3.260 0.781 -0.000) 3.353 8.664 ( 19.628 -6.350 0.000) 20.629 8.756 ( 13.652 -8.201 0.000) 15.926 10.337 ( 5.381 9.718 0.000) 11.109 10.606 ( -2.652 -9.017 -0.000) 9.399 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 0.000 8.657 2.413) 8.987 2.196 ( 0.000 15.526 3.118) 15.836 3.319 ( -0.000 0.365 -1.327) 1.376 3.573 ( 0.000 -1.761 1.242) 2.155 3.879 ( -0.000 1.163 -3.781) 3.956 4.028 ( 0.000 1.390 0.737) 1.573 4.188 ( 0.000 6.298 1.185) 6.408 4.218 ( 0.000 3.046 2.635) 4.028 4.488 ( -0.000 -1.294 -8.371) 8.471 4.530 ( 0.000 3.772 -0.670) 3.831 5.365 ( 0.000 3.320 2.346) 4.065 5.708 ( 0.000 6.965 0.705) 7.000 5.913 ( 0.000 0.605 0.033) 0.606 6.056 ( 0.000 0.677 -0.224) 0.713 6.432 ( 0.000 5.350 4.654) 7.091 6.583 ( 0.000 1.761 -0.204) 1.773 6.847 ( -0.000 -0.387 -4.733) 4.749 7.398 ( 0.000 3.647 0.767) 3.727 7.736 ( 0.000 1.968 2.508) 3.188 8.136 ( -0.000 4.054 -3.025) 5.058 8.184 ( -0.000 -2.275 -0.249) 2.289 8.721 ( 0.000 0.512 0.200) 0.550 9.757 ( 0.000 11.811 1.468) 11.902 10.692 ( -0.000 -13.507 -1.957) 13.648 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 25.953 0.296 -0.445) 25.958 2.486 ( 6.252 7.913 -2.383) 10.363 3.391 ( 5.174 -7.586 -2.635) 9.553 3.564 ( 9.836 -0.704 1.140) 9.927 3.736 ( -13.407 -3.480 2.694) 14.111 3.760 ( -8.400 -4.805 2.782) 10.069 4.137 ( 1.525 -3.732 -2.562) 4.777 4.377 ( 1.198 -4.775 -6.209) 7.924 4.565 ( 15.849 -1.720 1.823) 16.046 4.718 ( 11.521 -4.787 1.851) 12.612 5.173 ( -8.833 -9.751 3.294) 13.563 5.386 ( -16.646 -4.650 1.143) 17.321 6.073 ( 7.693 -0.204 -3.750) 8.561 6.269 ( 13.840 -2.474 0.907) 14.089 6.586 ( 4.930 -1.348 1.591) 5.352 6.620 ( 7.765 -4.218 2.273) 9.124 6.912 ( 9.938 -3.135 -3.835) 11.104 7.459 ( 4.166 -2.729 9.740) 10.939 7.827 ( 10.889 -4.075 -6.925) 13.533 8.185 ( 6.298 -4.432 0.502) 7.718 8.251 ( 7.579 -1.086 -1.069) 7.730 8.666 ( -6.483 1.257 -0.303) 6.611 10.001 ( 7.209 2.383 -3.302) 8.280 10.537 ( 4.113 -5.387 3.877) 7.808 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 8.077 -4.118 -9.059) 12.817 2.934 ( 16.086 -0.067 6.590) 17.384 3.204 ( -0.599 -7.736 -5.542) 9.535 3.426 ( -7.584 -2.707 4.230) 9.096 3.638 ( 8.917 -4.631 -2.287) 10.304 3.838 ( 10.841 -5.345 -10.316) 15.891 4.091 ( 8.114 -7.123 5.966) 12.336 4.384 ( 9.426 -6.819 5.688) 12.950 4.690 ( 2.613 -9.854 3.893) 10.912 4.761 ( 13.265 -10.236 -0.294) 16.758 4.856 ( 7.724 -11.692 -0.358) 14.018 4.959 ( -5.426 -12.491 1.949) 13.757 6.236 ( 9.543 -3.101 -5.025) 11.222 6.401 ( 7.622 -5.606 -0.502) 9.475 6.585 ( 1.508 -2.806 -2.444) 4.015 6.681 ( 9.327 -7.958 4.303) 12.994 7.058 ( 16.185 -11.318 -0.667) 19.761 7.461 ( 7.263 -7.818 14.587) 18.074 7.962 ( 14.475 -10.049 -11.131) 20.843 8.213 ( 11.746 -11.223 1.808) 16.346 8.390 ( 4.535 1.872 -1.153) 5.040 8.539 ( -6.698 0.378 -0.240) 6.713 10.104 ( 9.000 -7.633 -10.924) 16.081 10.591 ( 6.003 -2.518 12.647) 14.224 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -0.000 -8.394 -5.614) 10.098 2.258 ( -0.000 -7.744 -13.837) 15.857 3.193 ( -0.000 -5.625 1.621) 5.854 3.507 ( 0.000 -4.883 3.682) 6.116 3.672 ( -0.000 -13.798 0.525) 13.808 3.896 ( -0.000 -8.857 2.758) 9.277 3.979 ( -0.000 -11.773 4.265) 12.522 4.109 ( -0.000 -10.609 -1.926) 10.783 4.241 ( -0.000 -4.871 -1.001) 4.973 4.423 ( -0.000 -7.033 -1.746) 7.247 5.096 ( -0.000 -16.959 6.258) 18.077 5.388 ( -0.000 -21.694 2.820) 21.877 5.890 ( -0.000 -1.515 0.055) 1.516 6.023 ( -0.000 -1.765 -0.014) 1.765 6.375 ( -0.000 -11.522 -0.132) 11.523 6.493 ( -0.000 -5.867 1.565) 6.072 6.692 ( -0.000 -0.892 -0.837) 1.223 7.452 ( -0.000 -7.698 -6.681) 10.193 7.621 ( 0.000 1.771 8.496) 8.679 7.972 ( -0.000 -5.970 -4.353) 7.388 8.162 ( 0.000 0.422 2.235) 2.275 8.765 ( -0.000 1.807 -1.185) 2.161 9.655 ( -0.000 -14.106 -7.414) 15.936 10.622 ( 0.000 0.222 12.840) 12.842 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 18.574 -10.509 -11.439) 24.214 2.190 ( 17.166 -11.351 -16.169) 26.171 3.026 ( 2.436 -21.964 -5.573) 22.790 3.215 ( 3.665 -11.092 6.146) 13.200 3.511 ( 3.214 -7.740 -0.081) 8.381 3.562 ( -0.401 -6.916 3.748) 7.877 3.812 ( 12.165 -19.594 -3.154) 23.278 4.073 ( 6.789 -1.083 11.150) 13.099 4.272 ( 9.758 -4.064 -1.022) 10.620 4.372 ( 10.191 -10.673 -0.625) 14.770 4.669 ( -5.417 -12.042 7.708) 15.290 4.793 ( -6.479 -18.749 4.444) 20.328 5.922 ( 5.089 -2.865 -2.250) 6.259 6.115 ( 8.902 -5.010 0.303) 10.220 6.238 ( 12.197 -13.056 1.890) 17.967 6.396 ( 5.804 -10.122 3.979) 12.328 6.705 ( 0.922 -0.106 -1.487) 1.753 7.344 ( 4.327 -6.566 -0.879) 7.912 7.685 ( -0.934 4.064 2.061) 4.652 7.885 ( 0.381 -3.828 -3.793) 5.402 8.308 ( 8.004 4.045 -0.792) 9.003 8.685 ( -8.311 -1.020 -0.545) 8.391 9.435 ( 10.970 -16.513 -7.597) 21.230 10.601 ( 9.061 -10.564 20.044) 24.402 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( -11.207 11.207 7.295) 17.447 3.020 ( -4.765 4.765 5.617) 8.773 3.244 ( 1.527 -1.527 0.274) 2.176 3.370 ( 7.240 -7.240 -1.941) 10.422 3.727 ( -9.387 9.387 -2.843) 13.576 3.960 ( -2.423 2.423 -13.308) 13.742 4.489 ( -5.750 5.750 -3.219) 8.745 4.567 ( -9.700 9.700 6.678) 15.257 4.842 ( -6.472 6.472 -0.315) 9.158 4.966 ( -4.143 4.143 2.586) 6.404 4.991 ( -9.963 9.963 1.132) 14.135 5.121 ( -8.198 8.198 0.055) 11.593 6.256 ( -6.855 6.855 0.401) 9.703 6.455 ( -2.417 2.417 2.108) 4.015 6.614 ( -4.115 4.115 -4.719) 7.493 6.901 ( -0.005 0.005 0.056) 0.056 7.661 ( -13.782 13.782 -7.864) 21.017 7.666 ( -15.551 15.551 16.409) 27.440 8.250 ( -13.170 13.170 -12.075) 22.197 8.407 ( -0.744 0.744 -0.030) 1.053 8.428 ( 0.185 -0.185 -0.201) 0.330 8.470 ( -11.388 11.388 2.386) 16.281 9.985 ( -8.134 8.134 4.838) 12.479 10.964 ( 5.159 -5.159 -5.723) 9.273 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -0.000 -14.079 -18.987) 23.638 1.376 ( -0.000 -20.802 -21.383) 29.832 1.965 ( -0.000 -35.797 -28.491) 45.751 3.035 ( 0.000 -3.577 4.803) 5.989 3.207 ( -0.000 -17.743 4.694) 18.354 3.514 ( 0.000 -3.512 7.214) 8.023 3.567 ( 0.000 -7.594 5.780) 9.543 3.978 ( -0.000 -3.241 0.830) 3.345 4.034 ( -0.000 -6.151 -4.624) 7.695 4.196 ( 0.000 -9.996 6.217) 11.771 4.585 ( 0.000 -1.911 7.673) 7.907 4.895 ( 0.000 1.044 10.786) 10.836 5.835 ( -0.000 -0.893 0.399) 0.978 5.895 ( -0.000 -6.590 0.567) 6.615 5.954 ( -0.000 -1.068 -0.117) 1.074 6.137 ( -0.000 -15.072 3.641) 15.505 6.864 ( 0.000 11.324 2.426) 11.581 7.230 ( -0.000 2.657 -5.706) 6.294 7.817 ( 0.000 11.955 -3.988) 12.603 7.918 ( -0.000 9.071 -6.487) 11.152 8.264 ( 0.000 1.003 3.872) 3.999 8.799 ( -0.000 1.041 -2.280) 2.507 8.872 ( -0.000 -12.557 -0.933) 12.592 10.479 ( 0.000 -33.868 28.479) 44.250 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 7.040 10.676 -4.306) 13.493 3.079 ( 2.209 -6.336 -2.319) 7.099 3.194 ( -3.430 -1.819 -0.625) 3.932 3.265 ( -2.515 -7.344 0.328) 7.770 3.859 ( 3.263 8.699 2.377) 9.591 3.980 ( -0.510 4.211 10.784) 11.588 4.519 ( -0.047 14.865 -0.266) 14.867 4.715 ( 2.904 9.245 -0.641) 9.712 4.997 ( 7.238 0.557 -0.831) 7.307 5.049 ( 1.230 0.496 -2.424) 2.764 5.151 ( 4.685 9.297 -2.738) 10.765 5.231 ( 2.281 7.407 -0.864) 7.798 6.380 ( 5.082 8.070 -0.139) 9.538 6.481 ( -0.388 5.346 1.142) 5.480 6.693 ( 3.298 1.551 1.953) 4.135 6.851 ( -3.530 -3.125 -0.287) 4.724 7.831 ( 3.170 18.407 -2.634) 18.862 7.954 ( 9.440 14.735 -7.398) 18.999 8.392 ( -0.216 -0.883 0.340) 0.971 8.400 ( -0.624 -1.143 0.257) 1.327 8.462 ( 4.325 17.626 9.210) 20.352 8.699 ( 6.841 12.960 0.254) 14.657 10.157 ( 7.938 5.732 -2.779) 10.178 10.800 ( -8.606 -3.319 2.533) 9.565 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( -6.322 6.322 -0.361) 8.949 2.989 ( 1.636 -1.636 -0.857) 2.468 3.061 ( 4.744 -4.744 -0.378) 6.720 3.164 ( 4.098 -4.098 -2.719) 6.401 4.004 ( -2.435 2.434 5.523) 6.509 4.005 ( -2.677 2.677 6.345) 7.389 4.729 ( -6.188 6.188 -1.292) 8.845 4.837 ( -1.204 1.204 1.075) 2.013 5.031 ( -4.074 4.074 -2.909) 6.454 5.098 ( -0.879 0.879 -1.002) 1.597 5.304 ( -3.511 3.511 -2.223) 5.440 5.321 ( -2.501 2.501 -2.936) 4.597 6.547 ( -4.923 4.923 3.509) 7.796 6.611 ( -2.868 2.868 1.234) 4.240 6.657 ( -0.527 0.527 -0.831) 1.116 6.758 ( 4.629 -4.629 -0.022) 6.546 8.074 ( -9.800 9.800 -5.263) 14.825 8.222 ( -3.307 3.307 -5.434) 7.169 8.359 ( 0.358 -0.358 0.193) 0.542 8.383 ( 1.042 -1.042 -0.264) 1.497 8.742 ( -11.437 11.437 5.693) 17.147 8.906 ( -3.903 3.903 3.045) 6.303 10.339 ( -5.791 5.791 2.590) 8.589 10.615 ( 7.055 -7.055 -3.053) 10.434 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 0.000 17.510 0.000) 17.510 1.728 ( 0.000 23.564 0.000) 23.564 3.297 ( 0.000 3.159 0.000) 3.159 3.401 ( 0.000 22.708 0.000) 22.708 3.895 ( 0.000 8.261 0.000) 8.261 3.910 ( 0.000 5.815 0.000) 5.815 3.952 ( 0.000 5.165 0.000) 5.165 4.120 ( 0.000 5.284 0.000) 5.284 4.392 ( 0.000 9.896 0.000) 9.896 4.648 ( -0.000 -2.818 -0.000) 2.818 5.101 ( 0.000 17.859 0.000) 17.859 5.474 ( 0.000 14.401 0.000) 14.401 5.892 ( 0.000 1.289 0.000) 1.289 6.030 ( 0.000 1.896 0.000) 1.896 6.222 ( 0.000 8.792 0.000) 8.792 6.523 ( 0.000 4.714 0.000) 4.714 6.879 ( -0.000 -0.322 -0.000) 0.322 7.381 ( 0.000 2.414 0.000) 2.414 7.448 ( 0.000 17.563 0.000) 17.563 8.078 ( 0.000 4.318 0.000) 4.318 8.248 ( -0.000 -3.075 -0.000) 3.075 8.713 ( -0.000 -0.234 -0.000) 0.234 9.457 ( 0.000 14.530 0.000) 14.530 11.062 ( -0.000 -17.881 -0.000) 17.881 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 4.932 17.097 0.000) 17.794 2.238 ( 29.103 8.767 0.000) 30.395 3.507 ( 14.932 1.363 0.000) 14.994 3.591 ( 1.944 -1.667 0.000) 2.561 3.724 ( -13.806 1.884 -0.000) 13.934 3.841 ( -11.051 -4.550 -0.000) 11.951 4.160 ( 3.338 3.531 0.000) 4.859 4.459 ( 16.857 8.008 0.000) 18.663 4.575 ( -0.558 -3.879 -0.000) 3.919 4.712 ( 11.478 2.301 0.000) 11.706 5.211 ( -8.440 3.425 -0.000) 9.108 5.347 ( -18.319 6.383 -0.000) 19.399 6.101 ( 4.695 1.797 0.000) 5.027 6.236 ( 14.753 2.711 0.000) 15.000 6.580 ( 14.633 3.468 0.000) 15.038 6.615 ( 3.229 0.557 0.000) 3.277 6.934 ( 3.965 3.401 0.000) 5.224 7.456 ( 6.993 -2.974 0.000) 7.599 7.851 ( 13.151 7.276 0.000) 15.029 8.239 ( 6.467 0.311 0.000) 6.474 8.247 ( 5.739 1.767 0.000) 6.004 8.649 ( -5.945 0.426 -0.000) 5.960 9.823 ( 6.730 12.789 0.000) 14.452 10.756 ( 4.061 -15.317 -0.000) 15.847 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( 6.818 9.019 0.000) 11.306 2.863 ( 16.086 -0.810 0.000) 16.107 3.394 ( -13.887 -0.568 -0.000) 13.899 3.461 ( -12.378 -5.039 -0.000) 13.364 3.713 ( 19.791 -5.200 0.000) 20.463 3.893 ( 17.181 1.367 0.000) 17.235 4.326 ( 11.481 -4.580 0.000) 12.361 4.451 ( 0.050 -7.578 -0.000) 7.578 4.827 ( 3.246 -7.255 -0.000) 7.948 4.852 ( 13.276 -0.579 0.000) 13.289 5.065 ( 2.140 -6.284 -0.000) 6.639 5.113 ( -8.506 -3.037 -0.000) 9.031 6.289 ( 9.437 1.365 0.000) 9.536 6.502 ( 7.993 0.538 0.000) 8.011 6.649 ( 3.030 -3.479 0.000) 4.613 6.751 ( 3.831 -3.201 0.000) 4.992 7.221 ( 17.973 -1.935 0.000) 18.077 7.514 ( 11.295 -10.221 0.000) 15.233 8.230 ( 19.278 -4.479 0.000) 19.791 8.325 ( 5.768 -1.649 0.000) 5.999 8.467 ( 12.818 -5.751 0.000) 14.049 8.523 ( -6.574 1.011 -0.000) 6.651 10.204 ( 7.732 8.344 0.000) 11.376 10.585 ( 3.744 -9.830 -0.000) 10.519 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( 0.259 -4.524 -0.000) 4.531 2.869 ( 4.524 -0.259 0.000) 4.531 3.242 ( -4.072 3.382 -0.000) 5.294 3.242 ( -3.382 4.072 0.000) 5.294 4.112 ( 6.897 -11.399 0.000) 13.324 4.112 ( 11.399 -6.897 0.000) 13.324 4.296 ( 9.877 -9.950 0.000) 14.020 4.296 ( 9.950 -9.877 0.000) 14.020 4.860 ( 0.760 -9.291 -0.000) 9.322 4.860 ( 9.291 -0.760 0.000) 9.322 5.012 ( 6.062 -9.442 -0.000) 11.220 5.012 ( 9.442 -6.062 0.000) 11.220 6.497 ( 2.366 -8.688 -0.000) 9.004 6.497 ( 8.688 -2.366 0.000) 9.004 6.700 ( 0.756 -2.582 -0.000) 2.690 6.700 ( 2.582 -0.756 0.000) 2.690 7.465 ( 12.670 -15.423 -0.000) 19.960 7.465 ( 15.423 -12.670 0.000) 19.960 8.387 ( 4.514 -4.827 -0.000) 6.609 8.387 ( 4.827 -4.514 0.000) 6.609 8.489 ( 8.232 -9.366 -0.000) 12.469 8.489 ( 9.366 -8.232 0.000) 12.469 10.454 ( 1.524 -4.274 -0.000) 4.538 10.454 ( 4.274 -1.524 0.000) 4.538 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 0.000 1.072 -0.014) 1.072 2.443 ( 0.000 7.978 -4.352) 9.087 3.286 ( -0.000 -3.596 -0.588) 3.643 3.486 ( 0.000 -5.451 4.320) 6.955 3.819 ( -0.000 -6.345 0.742) 6.388 3.999 ( -0.000 -4.405 1.427) 4.631 4.149 ( -0.000 -5.864 -2.204) 6.265 4.300 ( 0.000 0.626 1.054) 1.225 4.410 ( -0.000 -6.820 -4.498) 8.170 4.545 ( -0.000 -2.144 -0.988) 2.361 5.293 ( -0.000 -10.510 4.485) 11.427 5.699 ( -0.000 -8.553 -0.115) 8.553 5.913 ( -0.000 -0.606 0.029) 0.607 6.053 ( -0.000 -0.888 -0.165) 0.903 6.460 ( 0.000 -2.618 4.726) 5.403 6.576 ( -0.000 -2.334 0.310) 2.354 6.824 ( -0.000 -1.946 -8.104) 8.334 7.420 ( 0.000 -1.711 10.610) 10.747 7.713 ( -0.000 -2.932 -5.918) 6.605 8.137 ( -0.000 -3.861 -1.591) 4.176 8.146 ( -0.000 -1.410 0.712) 1.580 8.742 ( 0.000 1.567 -0.336) 1.603 9.916 ( -0.000 1.978 -3.003) 3.596 10.491 ( 0.000 -5.773 3.559) 6.781 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 24.507 -5.176 -3.808) 25.336 2.567 ( 7.600 -0.178 -9.298) 12.010 3.211 ( 0.927 -8.836 -0.018) 8.884 3.474 ( 7.545 -10.071 8.192) 15.015 3.629 ( 2.202 -3.834 -0.727) 4.481 3.677 ( -10.063 -5.374 0.441) 11.416 3.986 ( 2.729 -10.222 -0.161) 10.581 4.241 ( 3.849 -9.219 -2.300) 10.251 4.444 ( 14.724 -8.704 -0.968) 17.132 4.568 ( 9.192 -8.921 1.800) 12.935 4.862 ( -6.070 -18.627 5.584) 20.371 5.159 ( -12.783 -17.197 1.013) 21.452 6.044 ( 9.065 -2.700 -4.181) 10.341 6.185 ( 12.724 -4.616 1.992) 13.681 6.458 ( 9.861 -9.958 2.957) 14.323 6.521 ( 4.394 -7.035 1.724) 8.472 6.828 ( 5.175 -3.481 -7.802) 9.989 7.358 ( 3.220 -6.640 14.323) 16.112 7.741 ( 6.652 -2.786 -8.848) 11.415 8.042 ( 3.856 -7.758 0.256) 8.667 8.254 ( 8.076 1.823 -0.646) 8.304 8.694 ( -7.267 1.119 -0.547) 7.373 9.912 ( 8.508 -10.299 -10.026) 16.703 10.453 ( 5.988 -5.471 12.826) 15.175 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 7.911 -7.910 -12.688) 16.915 2.822 ( 14.680 -14.680 -0.756) 20.775 3.088 ( 2.842 -2.842 1.665) 4.350 3.273 ( 11.253 -11.253 1.542) 15.989 3.512 ( 4.035 -4.035 -5.617) 8.007 3.707 ( 5.613 -5.613 -6.768) 10.431 3.979 ( 6.322 -6.322 12.554) 15.412 4.169 ( 12.819 -12.819 8.030) 19.828 4.512 ( 10.518 -10.518 -1.951) 15.002 4.554 ( 6.523 -6.523 -2.171) 9.477 4.606 ( 12.165 -12.165 1.516) 17.270 4.710 ( 6.560 -6.560 4.260) 10.209 6.131 ( 6.630 -6.630 -5.762) 11.006 6.275 ( 6.611 -6.611 0.689) 9.375 6.450 ( 13.245 -13.245 3.725) 19.097 6.481 ( 7.997 -7.997 2.630) 11.611 6.854 ( 6.402 -6.402 -6.769) 11.304 7.317 ( 6.077 -6.077 14.732) 17.056 7.796 ( 4.914 -4.914 -9.791) 12.006 7.995 ( 8.380 -8.380 1.693) 11.972 8.455 ( -0.731 0.731 -3.078) 3.247 8.540 ( -2.413 2.413 1.226) 3.627 9.885 ( 12.823 -12.823 -12.947) 22.282 10.464 ( 9.608 -9.608 17.345) 22.033 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -0.000 -11.680 -10.549) 15.739 2.064 ( -0.000 -10.952 -19.283) 22.176 3.063 ( -0.000 -6.474 3.241) 7.240 3.092 ( -0.000 -32.774 -9.545) 34.136 3.462 ( -0.000 -8.785 3.767) 9.559 3.618 ( -0.000 -18.286 0.878) 18.307 3.679 ( -0.000 -11.501 4.433) 12.326 3.987 ( 0.000 -4.724 8.717) 9.915 4.163 ( 0.000 -1.574 0.979) 1.854 4.259 ( -0.000 -8.152 -2.954) 8.671 4.735 ( -0.000 -16.285 6.726) 17.620 4.898 ( -0.000 -22.377 8.389) 23.898 5.857 ( -0.000 -1.636 0.200) 1.648 5.985 ( -0.000 -1.704 -0.080) 1.706 6.111 ( -0.000 -12.543 -1.346) 12.615 6.330 ( -0.000 -10.590 4.361) 11.453 6.712 ( -0.000 3.369 -2.415) 4.145 7.301 ( -0.000 -5.240 0.691) 5.286 7.689 ( 0.000 4.310 1.333) 4.511 7.928 ( -0.000 2.849 -7.455) 7.981 8.177 ( 0.000 0.870 3.110) 3.229 8.804 ( -0.000 1.895 -1.620) 2.493 9.296 ( -0.000 -19.822 -6.742) 20.938 10.490 ( 0.000 -14.254 20.936) 25.328 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 12.865 -12.865 -15.026) 23.597 1.830 ( 19.633 -19.633 -15.180) 31.644 2.572 ( 12.745 -12.745 -18.647) 25.934 3.083 ( 6.217 -6.217 8.623) 12.314 3.254 ( 14.027 -14.027 -2.872) 20.044 3.462 ( 3.877 -3.877 2.200) 5.908 3.503 ( 7.154 -7.154 4.372) 11.021 3.971 ( 7.263 -7.263 12.094) 15.867 4.183 ( 5.631 -5.631 -3.580) 8.731 4.200 ( 5.965 -5.965 1.004) 8.495 4.502 ( 6.443 -6.443 5.891) 10.851 4.581 ( -1.532 1.532 13.264) 13.440 5.867 ( 2.499 -2.499 -1.505) 3.841 5.968 ( 7.248 -7.248 -0.432) 10.259 6.060 ( 6.092 -6.092 1.710) 8.784 6.155 ( 9.457 -9.457 4.048) 13.974 6.764 ( -4.292 4.292 -0.692) 6.109 7.262 ( 1.944 -1.944 3.397) 4.370 7.796 ( -5.391 5.391 -2.052) 7.895 7.885 ( -5.282 5.282 -4.084) 8.513 8.371 ( 2.164 -2.164 -3.338) 4.529 8.662 ( -2.688 2.688 0.761) 3.876 9.124 ( 12.525 -12.525 -5.378) 18.511 10.273 ( 18.956 -18.956 23.991) 35.975 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -0.000 -0.000 -23.397) 23.397 0.955 ( -0.000 -0.000 -23.397) 23.397 1.650 ( -0.000 -0.000 -41.518) 41.518 2.996 ( 0.000 0.000 5.174) 5.174 2.996 ( 0.000 0.000 5.174) 5.174 3.482 ( 0.000 0.000 6.479) 6.479 3.482 ( 0.000 0.000 6.479) 6.479 3.969 ( -0.000 -0.000 -5.272) 5.272 3.969 ( -0.000 -0.000 -5.272) 5.272 4.031 ( 0.000 0.000 10.287) 10.287 4.572 ( 0.000 0.000 11.057) 11.057 4.974 ( 0.000 0.000 16.773) 16.773 5.826 ( 0.000 0.000 0.487) 0.487 5.826 ( 0.000 0.000 0.487) 0.487 5.943 ( -0.000 -0.000 -0.195) 0.195 5.943 ( -0.000 -0.000 -0.195) 0.195 7.000 ( 0.000 0.000 6.886) 6.886 7.264 ( -0.000 -0.000 -3.854) 3.854 7.910 ( 0.000 0.000 0.175) 0.175 8.275 ( 0.000 0.000 4.069) 4.069 8.275 ( 0.000 0.000 4.069) 4.069 8.810 ( -0.000 -0.000 -2.395) 2.395 8.810 ( -0.000 -0.000 -2.395) 2.395 9.806 ( 0.000 0.000 13.092) 13.092 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.896 ( 7.665 7.665 -4.422) 11.707 2.990 ( -1.326 -1.326 -0.686) 1.997 3.084 ( -4.949 -4.949 1.565) 7.172 3.168 ( -4.140 -4.140 -2.169) 6.244 3.986 ( 3.386 3.386 4.426) 6.520 4.033 ( 0.777 0.777 8.332) 8.404 4.751 ( 5.116 5.116 1.237) 7.340 4.814 ( 2.343 2.343 -1.575) 3.669 5.049 ( 3.152 3.152 -0.796) 4.528 5.086 ( 1.271 1.271 -2.459) 3.046 5.294 ( 4.018 4.018 -3.222) 6.532 5.330 ( 2.075 2.075 -2.018) 3.562 6.519 ( 5.902 5.902 0.515) 8.362 6.601 ( 3.775 3.775 0.042) 5.339 6.690 ( -0.398 -0.398 2.594) 2.655 6.759 ( -5.229 -5.229 0.277) 7.400 8.120 ( 7.478 7.478 -0.695) 10.599 8.172 ( 6.055 6.055 -9.614) 12.875 8.357 ( -0.362 -0.362 -0.088) 0.519 8.387 ( -1.169 -1.169 0.229) 1.669 8.770 ( 9.491 9.491 7.643) 15.447 8.892 ( 4.433 4.433 1.857) 6.538 10.296 ( 7.840 7.840 -2.166) 11.296 10.657 ( -9.027 -9.027 1.542) 12.859 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 0.000 9.771 0.000) 9.771 2.165 ( 0.000 18.565 0.000) 18.565 3.333 ( 0.000 0.065 0.000) 0.065 3.557 ( -0.000 -2.118 -0.000) 2.118 3.938 ( -0.000 -2.778 -0.000) 2.778 4.020 ( 0.000 1.066 0.000) 1.066 4.150 ( 0.000 11.357 0.000) 11.357 4.201 ( 0.000 1.941 0.000) 1.941 4.537 ( 0.000 3.944 0.000) 3.944 4.581 ( -0.000 -4.141 -0.000) 4.141 5.328 ( 0.000 3.454 0.000) 3.454 5.705 ( 0.000 7.020 0.000) 7.020 5.913 ( 0.000 0.600 0.000) 0.600 6.058 ( 0.000 0.666 0.000) 0.666 6.382 ( 0.000 5.240 0.000) 5.240 6.587 ( 0.000 1.079 0.000) 1.079 6.903 ( 0.000 2.193 0.000) 2.193 7.381 ( -0.000 -2.574 -0.000) 2.574 7.713 ( 0.000 7.567 0.000) 7.567 8.166 ( 0.000 2.845 0.000) 2.845 8.186 ( -0.000 -2.752 -0.000) 2.752 8.719 ( 0.000 0.794 0.000) 0.794 9.744 ( 0.000 12.788 0.000) 12.788 10.710 ( -0.000 -15.179 -0.000) 15.179 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( 27.926 1.710 0.000) 27.978 2.507 ( 2.568 11.039 0.000) 11.333 3.473 ( 4.387 -9.089 -0.000) 10.093 3.484 ( 15.634 -4.072 0.000) 16.155 3.726 ( -16.427 -1.057 -0.000) 16.461 3.731 ( -8.222 -5.348 -0.000) 9.808 4.169 ( 3.010 -3.049 0.000) 4.285 4.451 ( 0.424 -7.457 -0.000) 7.469 4.545 ( 15.397 -0.707 0.000) 15.413 4.685 ( 9.222 -4.700 0.000) 10.351 5.136 ( -7.291 -10.464 -0.000) 12.753 5.376 ( -16.803 -4.302 -0.000) 17.345 6.122 ( 6.146 0.303 0.000) 6.153 6.246 ( 16.924 -2.758 0.000) 17.148 6.569 ( 12.150 -4.185 0.000) 12.851 6.595 ( 1.977 -2.068 0.000) 2.861 6.982 ( 5.192 0.633 0.000) 5.230 7.336 ( 5.576 -8.025 -0.000) 9.772 7.899 ( 11.660 -1.709 0.000) 11.785 8.178 ( 5.842 -4.890 0.000) 7.618 8.262 ( 7.769 -1.430 0.000) 7.899 8.669 ( -6.502 1.414 -0.000) 6.654 10.036 ( 7.531 6.561 0.000) 9.988 10.497 ( 3.780 -10.068 -0.000) 10.754 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( 5.686 2.815 0.000) 6.345 2.794 ( 12.474 -5.073 0.000) 13.466 3.311 ( -1.474 -6.522 -0.000) 6.686 3.346 ( -4.587 -6.189 -0.000) 7.704 3.673 ( 16.073 0.615 0.000) 16.085 3.920 ( 15.991 0.978 0.000) 16.021 4.106 ( 6.016 -17.626 -0.000) 18.624 4.250 ( -0.063 -11.808 -0.000) 11.809 4.664 ( 6.741 -5.952 0.000) 8.992 4.761 ( 14.060 -7.642 0.000) 16.003 4.865 ( 7.009 -12.536 -0.000) 14.363 4.935 ( -6.886 -13.534 -0.000) 15.184 6.294 ( 9.712 -1.108 0.000) 9.775 6.402 ( 8.347 -8.083 0.000) 11.619 6.601 ( 5.436 -3.918 0.000) 6.701 6.637 ( 7.540 -8.048 0.000) 11.028 7.131 ( 12.639 -5.122 0.000) 13.637 7.262 ( 7.733 -12.669 -0.000) 14.842 8.084 ( 15.621 -8.519 0.000) 17.793 8.177 ( 10.698 -12.600 0.000) 16.529 8.403 ( 4.636 2.132 0.000) 5.103 8.541 ( -6.902 0.204 -0.000) 6.905 10.277 ( 10.343 -1.658 0.000) 10.475 10.402 ( 5.240 -9.412 -0.000) 10.772 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -0.000 -4.975 -2.661) 5.642 2.515 ( -0.000 -1.009 -13.458) 13.495 3.176 ( -0.000 -6.850 0.328) 6.858 3.370 ( 0.000 -6.225 10.721) 12.397 3.637 ( -0.000 -10.862 1.417) 10.954 3.848 ( -0.000 -9.986 2.229) 10.232 3.957 ( -0.000 -12.769 -1.419) 12.848 4.189 ( -0.000 -13.519 -4.616) 14.286 4.258 ( -0.000 -4.659 -0.834) 4.733 4.453 ( -0.000 -6.352 -1.371) 6.498 4.948 ( -0.000 -21.147 8.600) 22.829 5.360 ( -0.000 -23.326 0.409) 23.330 5.889 ( -0.000 -1.580 0.047) 1.581 6.024 ( -0.000 -1.777 -0.110) 1.780 6.346 ( -0.000 -8.175 2.669) 8.600 6.467 ( -0.000 -8.184 0.581) 8.204 6.789 ( -0.000 -0.809 -8.686) 8.724 7.323 ( 0.000 -7.055 13.221) 14.986 7.676 ( -0.000 0.126 -6.666) 6.667 8.037 ( -0.000 -3.732 -2.667) 4.587 8.128 ( 0.000 -0.333 1.438) 1.476 8.782 ( 0.000 2.173 -0.693) 2.281 9.811 ( -0.000 -11.806 -9.193) 14.963 10.386 ( 0.000 -7.071 12.380) 14.257 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 24.333 -6.930 -7.285) 26.329 2.469 ( 8.791 -10.549 -13.330) 19.138 3.047 ( 1.981 -7.344 2.170) 7.910 3.143 ( 1.678 -20.046 2.927) 20.328 3.502 ( -1.105 -9.328 -0.912) 9.438 3.562 ( 8.057 -4.902 -2.825) 9.845 3.777 ( 9.736 -9.811 8.764) 16.366 3.960 ( 6.455 -16.761 -0.093) 17.961 4.281 ( 10.765 -5.911 0.322) 12.285 4.387 ( 7.640 -8.216 -0.964) 11.261 4.504 ( -1.791 -13.560 8.171) 15.932 4.734 ( -5.280 -21.182 2.281) 21.949 5.974 ( 8.455 -3.585 -3.146) 9.708 6.103 ( 9.601 -3.285 1.464) 10.252 6.209 ( 7.976 -13.166 0.656) 15.408 6.319 ( 5.487 -11.677 3.687) 13.418 6.795 ( 0.576 0.012 -7.822) 7.843 7.215 ( 3.577 -6.335 11.610) 13.701 7.743 ( 1.588 3.100 -4.832) 5.956 7.924 ( -2.647 -3.053 -0.817) 4.122 8.334 ( 10.112 6.171 -1.790) 11.981 8.694 ( -9.595 -1.684 -0.424) 9.751 9.614 ( 12.273 -17.372 -12.090) 24.466 10.241 ( 10.114 -15.364 19.071) 26.496 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -0.000 -9.209 -15.560) 18.081 1.723 ( -0.000 -24.783 -16.910) 30.002 2.483 ( -0.000 -17.846 -25.989) 31.527 2.946 ( 0.000 -4.378 4.625) 6.369 3.133 ( -0.000 -18.953 2.560) 19.125 3.404 ( 0.000 -4.219 4.844) 6.424 3.460 ( 0.000 -8.562 5.672) 10.270 3.878 ( 0.000 -4.727 9.813) 10.892 4.114 ( -0.000 -5.308 -3.909) 6.592 4.129 ( -0.000 -3.958 1.393) 4.196 4.445 ( 0.000 -10.043 6.941) 12.208 4.632 ( 0.000 -2.770 16.649) 16.878 5.828 ( -0.000 -1.028 0.366) 1.092 5.898 ( -0.000 -7.501 -0.633) 7.527 5.957 ( -0.000 -0.958 -0.194) 0.978 6.082 ( -0.000 -11.502 2.475) 11.765 6.818 ( 0.000 5.559 1.794) 5.841 7.244 ( 0.000 -0.936 5.020) 5.107 7.839 ( 0.000 10.870 -3.295) 11.359 8.087 ( -0.000 11.205 -9.215) 14.508 8.194 ( 0.000 0.689 3.580) 3.646 8.837 ( -0.000 1.206 -1.843) 2.203 8.908 ( -0.000 -14.474 -3.064) 14.794 10.017 ( 0.000 -30.336 23.178) 38.177 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 0.000 2.192 0.000) 2.192 2.487 ( 0.000 12.517 0.000) 12.517 3.293 ( -0.000 -3.950 -0.000) 3.950 3.435 ( -0.000 -8.605 -0.000) 8.605 3.822 ( -0.000 -7.894 -0.000) 7.894 3.984 ( -0.000 -4.725 -0.000) 4.725 4.171 ( -0.000 -5.251 -0.000) 5.251 4.286 ( 0.000 2.005 0.000) 2.005 4.459 ( -0.000 -7.871 -0.000) 7.871 4.555 ( -0.000 -2.013 -0.000) 2.013 5.240 ( -0.000 -11.987 -0.000) 11.987 5.705 ( -0.000 -8.329 -0.000) 8.329 5.913 ( -0.000 -0.604 -0.000) 0.604 6.055 ( -0.000 -0.922 -0.000) 0.922 6.410 ( -0.000 -2.235 -0.000) 2.235 6.573 ( -0.000 -2.402 -0.000) 2.402 6.938 ( 0.000 0.582 0.000) 0.582 7.281 ( -0.000 -6.481 -0.000) 6.481 7.776 ( -0.000 -0.471 -0.000) 0.471 8.139 ( -0.000 -1.797 -0.000) 1.797 8.152 ( -0.000 -4.058 -0.000) 4.058 8.746 ( 0.000 1.767 0.000) 1.767 9.947 ( 0.000 5.632 0.000) 5.632 10.455 ( -0.000 -10.046 -0.000) 10.046 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 27.293 -3.524 0.000) 27.520 2.660 ( 0.813 3.496 0.000) 3.589 3.256 ( 2.717 -11.080 -0.000) 11.408 3.334 ( 9.041 -10.105 0.000) 13.559 3.642 ( 4.882 -3.350 0.000) 5.921 3.673 ( -9.274 -4.246 -0.000) 10.200 4.009 ( 3.277 -13.050 -0.000) 13.455 4.255 ( -0.194 -11.517 -0.000) 11.519 4.453 ( 14.814 -7.645 0.000) 16.670 4.543 ( 6.012 -7.969 -0.000) 9.982 4.809 ( -2.028 -19.577 -0.000) 19.682 5.150 ( -13.199 -17.525 -0.000) 21.939 6.113 ( 7.355 -1.248 0.000) 7.460 6.137 ( 16.262 -6.488 0.000) 17.508 6.428 ( 9.969 -8.970 0.000) 13.410 6.502 ( 3.561 -7.899 -0.000) 8.665 6.968 ( 4.255 -1.453 0.000) 4.496 7.163 ( 2.209 -7.713 -0.000) 8.023 7.829 ( 8.538 -3.857 0.000) 9.368 8.033 ( 2.309 -7.382 -0.000) 7.735 8.262 ( 8.506 2.004 0.000) 8.739 8.699 ( -7.382 1.172 -0.000) 7.475 10.051 ( 10.189 -5.554 0.000) 11.605 10.288 ( 4.665 -11.747 -0.000) 12.640 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 7.250 -8.440 -0.000) 11.126 2.682 ( 8.440 -7.250 0.000) 11.126 3.179 ( 7.263 -8.664 0.000) 11.306 3.179 ( 8.664 -7.263 0.000) 11.306 3.688 ( 3.328 -11.986 0.000) 12.440 3.688 ( 11.986 -3.328 0.000) 12.440 3.955 ( 2.632 -13.552 0.000) 13.806 3.955 ( 13.552 -2.632 0.000) 13.806 4.569 ( 10.704 -14.550 -0.000) 18.064 4.569 ( 14.550 -10.704 0.000) 18.064 4.622 ( -0.482 -13.073 -0.000) 13.082 4.622 ( 13.073 0.482 0.000) 13.082 6.230 ( 6.723 -7.223 -0.000) 9.867 6.230 ( 7.223 -6.723 0.000) 9.867 6.430 ( 11.076 -11.345 -0.000) 15.855 6.430 ( 11.345 -11.076 0.000) 15.855 7.052 ( 4.307 -5.220 -0.000) 6.767 7.052 ( 5.220 -4.307 0.000) 6.767 7.933 ( 6.173 -8.273 -0.000) 10.322 7.933 ( 8.273 -6.173 0.000) 10.322 8.507 ( -7.120 -3.659 -0.000) 8.005 8.507 ( 3.659 7.120 0.000) 8.005 10.154 ( 11.395 -12.371 0.000) 16.819 10.154 ( 12.371 -11.395 0.000) 16.819 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -0.000 -7.865 -5.733) 9.733 2.403 ( -0.000 -10.691 -17.272) 20.313 3.019 ( -0.000 -7.804 1.488) 7.945 3.133 ( -0.000 -18.630 5.216) 19.346 3.417 ( -0.000 -8.973 1.280) 9.064 3.607 ( -0.000 -12.564 3.125) 12.947 3.629 ( -0.000 -17.641 -1.110) 17.676 3.892 ( -0.000 -13.377 -0.131) 13.377 4.158 ( -0.000 -4.253 0.044) 4.253 4.305 ( -0.000 -7.439 -1.866) 7.669 4.539 ( 0.000 -15.766 12.181) 19.923 4.813 ( -0.000 -26.920 2.000) 26.994 5.853 ( -0.000 -1.758 0.123) 1.763 5.987 ( -0.000 -1.642 -0.120) 1.646 6.132 ( -0.000 -11.631 -0.755) 11.655 6.266 ( -0.000 -10.875 2.317) 11.119 6.793 ( -0.000 1.035 -6.297) 6.382 7.177 ( 0.000 -6.043 10.261) 11.908 7.723 ( -0.000 4.741 -2.901) 5.558 8.051 ( -0.000 5.803 -5.525) 8.013 8.130 ( 0.000 0.424 1.901) 1.947 8.828 ( 0.000 2.095 -0.894) 2.278 9.457 ( -0.000 -21.491 -10.743) 24.026 10.124 ( 0.000 -18.883 18.660) 26.547 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 14.075 -14.075 -10.112) 22.327 2.060 ( 18.585 -18.585 -9.031) 27.792 2.824 ( 5.558 -5.558 -8.309) 11.438 2.951 ( 4.214 -4.214 5.234) 7.931 3.322 ( 8.464 -8.464 -4.370) 12.742 3.443 ( 7.159 -7.159 0.140) 10.126 3.476 ( 14.335 -14.335 -1.741) 20.348 3.730 ( 5.260 -5.260 13.133) 15.094 4.177 ( 6.223 -6.223 1.649) 8.954 4.231 ( 4.546 -4.546 0.112) 6.430 4.358 ( 2.755 -2.755 8.036) 8.931 4.407 ( 8.002 -8.002 4.281) 12.099 5.902 ( 4.184 -4.184 -2.102) 6.279 5.970 ( 8.032 -8.032 0.775) 11.386 6.039 ( 4.217 -4.217 0.142) 5.965 6.095 ( 7.148 -7.148 2.646) 10.449 6.810 ( -0.922 0.922 -4.602) 4.783 7.119 ( 2.882 -2.882 10.316) 11.092 7.867 ( -6.308 6.308 -3.836) 9.711 7.921 ( -4.944 4.944 -0.471) 7.008 8.465 ( 0.762 -0.762 -6.570) 6.658 8.640 ( -3.067 3.067 1.984) 4.769 9.262 ( 15.445 -15.445 -10.204) 24.108 9.859 ( 19.082 -19.082 21.281) 34.368 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -0.000 -0.000 -18.038) 18.038 1.336 ( -0.000 -0.000 -18.038) 18.038 2.350 ( -0.000 -0.000 -34.906) 34.906 2.898 ( 0.000 0.000 5.192) 5.192 2.898 ( 0.000 0.000 5.192) 5.192 3.365 ( 0.000 0.000 6.089) 6.089 3.365 ( 0.000 0.000 6.089) 6.089 3.827 ( 0.000 0.000 11.537) 11.537 4.057 ( -0.000 -0.000 -4.237) 4.237 4.057 ( -0.000 -0.000 -4.237) 4.237 4.352 ( 0.000 0.000 12.427) 12.427 4.638 ( 0.000 0.000 19.138) 19.138 5.817 ( 0.000 0.000 0.437) 0.437 5.817 ( 0.000 0.000 0.437) 0.437 5.947 ( -0.000 -0.000 -0.246) 0.246 5.947 ( -0.000 -0.000 -0.246) 0.246 6.883 ( 0.000 0.000 5.209) 5.209 7.237 ( 0.000 0.000 6.851) 6.851 8.027 ( -0.000 -0.000 -13.210) 13.210 8.202 ( 0.000 0.000 3.725) 3.725 8.202 ( 0.000 0.000 3.725) 3.725 8.850 ( -0.000 -0.000 -1.911) 1.911 8.850 ( -0.000 -0.000 -1.911) 1.911 9.519 ( 0.000 0.000 18.140) 18.140 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -0.000 -3.673 -0.000) 3.673 2.670 ( 0.000 4.538 0.000) 4.538 3.174 ( -0.000 -7.320 -0.000) 7.320 3.232 ( -0.000 -10.393 -0.000) 10.393 3.628 ( -0.000 -10.528 -0.000) 10.528 3.826 ( -0.000 -10.387 -0.000) 10.387 3.977 ( -0.000 -13.506 -0.000) 13.506 4.236 ( -0.000 -10.154 -0.000) 10.154 4.270 ( -0.000 -6.624 -0.000) 6.624 4.467 ( -0.000 -6.156 -0.000) 6.156 4.853 ( -0.000 -23.611 -0.000) 23.611 5.359 ( -0.000 -24.060 -0.000) 24.060 5.889 ( -0.000 -1.602 -0.000) 1.602 6.025 ( -0.000 -1.790 -0.000) 1.790 6.315 ( -0.000 -6.567 -0.000) 6.567 6.464 ( -0.000 -8.510 -0.000) 8.510 6.925 ( -0.000 -1.387 -0.000) 1.387 7.145 ( -0.000 -6.170 -0.000) 6.170 7.740 ( -0.000 -1.757 -0.000) 1.757 8.063 ( -0.000 -2.489 -0.000) 2.489 8.114 ( -0.000 -0.596 -0.000) 0.596 8.789 ( 0.000 2.291 0.000) 2.291 9.930 ( -0.000 -7.976 -0.000) 7.976 10.237 ( -0.000 -12.680 -0.000) 12.680 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 27.906 -5.296 0.000) 28.404 2.609 ( 1.412 -11.219 -0.000) 11.307 3.042 ( 2.220 -9.109 -0.000) 9.376 3.076 ( 4.667 -13.707 -0.000) 14.480 3.555 ( 0.087 -6.802 -0.000) 6.803 3.583 ( 15.974 -2.442 0.000) 16.160 3.664 ( 2.011 -16.871 -0.000) 16.991 3.958 ( 1.069 -17.928 -0.000) 17.960 4.276 ( 11.329 -7.930 0.000) 13.829 4.398 ( 7.096 -7.317 0.000) 10.193 4.425 ( 3.536 -13.858 -0.000) 14.302 4.712 ( -6.049 -22.014 -0.000) 22.830 6.016 ( 12.794 -4.869 0.000) 13.689 6.074 ( 6.940 -2.455 0.000) 7.362 6.210 ( 7.486 -11.741 -0.000) 13.924 6.281 ( 3.607 -12.162 -0.000) 12.686 6.941 ( 3.797 -0.846 0.000) 3.891 7.030 ( 0.285 -5.470 -0.000) 5.478 7.792 ( 4.103 1.407 0.000) 4.338 7.928 ( -4.660 -2.499 -0.000) 5.288 8.355 ( 10.554 7.274 0.000) 12.818 8.698 ( -10.088 -1.953 -0.000) 10.276 9.821 ( 15.888 -15.398 0.000) 22.125 9.969 ( 7.374 -19.378 -0.000) 20.734 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( -0.000 -6.138 -8.754) 10.692 1.982 ( -0.000 -28.315 -10.858) 30.325 2.818 ( -0.000 -6.476 -8.462) 10.656 2.877 ( -0.000 -5.344 2.664) 5.971 3.175 ( -0.000 -16.751 -8.778) 18.911 3.341 ( -0.000 -7.411 1.824) 7.632 3.371 ( -0.000 -9.137 3.795) 9.894 3.679 ( 0.000 -6.711 10.950) 12.843 4.101 ( 0.000 -1.091 1.659) 1.985 4.171 ( -0.000 -4.912 -2.252) 5.403 4.334 ( 0.000 -7.416 13.310) 15.237 4.359 ( -0.000 -12.824 3.597) 13.319 5.823 ( -0.000 -1.119 0.211) 1.139 5.911 ( -0.000 -8.819 -0.558) 8.836 5.960 ( -0.000 -0.899 -0.163) 0.914 6.048 ( -0.000 -8.818 1.143) 8.892 6.821 ( -0.000 1.254 -2.460) 2.761 7.090 ( 0.000 -2.463 10.083) 10.379 7.900 ( 0.000 12.709 -2.268) 12.910 8.140 ( 0.000 0.490 2.144) 2.199 8.264 ( -0.000 12.916 -9.264) 15.895 8.864 ( -0.000 1.293 -0.993) 1.630 8.993 ( -0.000 -20.152 -6.637) 21.217 9.622 ( 0.000 -28.257 19.741) 34.470 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -0.000 -6.383 -0.000) 6.383 2.607 ( -0.000 -13.659 -0.000) 13.659 3.007 ( -0.000 -8.395 -0.000) 8.395 3.028 ( -0.000 -9.018 -0.000) 9.018 3.407 ( -0.000 -9.517 -0.000) 9.517 3.576 ( -0.000 -12.947 -0.000) 12.947 3.637 ( -0.000 -17.270 -0.000) 17.270 3.926 ( -0.000 -18.161 -0.000) 18.161 4.158 ( -0.000 -4.886 -0.000) 4.886 4.322 ( -0.000 -7.236 -0.000) 7.236 4.401 ( -0.000 -17.024 -0.000) 17.024 4.797 ( -0.000 -27.408 -0.000) 27.408 5.852 ( -0.000 -1.800 -0.000) 1.800 5.988 ( -0.000 -1.628 -0.000) 1.628 6.138 ( -0.000 -10.531 -0.000) 10.531 6.247 ( -0.000 -11.390 -0.000) 11.390 6.900 ( -0.000 -0.715 -0.000) 0.715 7.029 ( -0.000 -5.194 -0.000) 5.194 7.752 ( 0.000 3.838 0.000) 3.838 8.106 ( 0.000 7.148 0.000) 7.148 8.112 ( 0.000 0.271 0.000) 0.271 8.836 ( 0.000 2.156 0.000) 2.156 9.618 ( -0.000 -21.411 -0.000) 21.411 9.889 ( -0.000 -21.223 -0.000) 21.223 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 3.752 -29.522 -0.000) 29.760 2.127 ( 29.522 -3.752 0.000) 29.760 2.897 ( 3.974 -4.268 -0.000) 5.832 2.897 ( 4.268 -3.974 0.000) 5.832 3.415 ( 6.804 -7.019 -0.000) 9.776 3.415 ( 7.019 -6.804 0.000) 9.776 3.543 ( 2.833 -17.503 -0.000) 17.731 3.543 ( 17.503 -2.833 0.000) 17.731 4.169 ( 2.714 -7.094 -0.000) 7.595 4.169 ( 7.094 -2.714 0.000) 7.595 4.345 ( 1.700 -11.974 -0.000) 12.094 4.345 ( 11.974 -1.700 0.000) 12.094 5.940 ( 2.881 -9.634 -0.000) 10.056 5.940 ( 9.634 -2.881 0.000) 10.056 6.056 ( 2.285 -8.183 -0.000) 8.496 6.056 ( 8.183 -2.285 0.000) 8.496 6.935 ( 1.330 -2.026 -0.000) 2.424 6.935 ( 2.026 -1.330 0.000) 2.424 7.913 ( -10.095 0.486 -0.000) 10.106 7.913 ( -0.486 10.095 0.000) 10.106 8.578 ( -13.647 -9.539 -0.000) 16.650 8.578 ( 9.539 13.647 0.000) 16.650 9.508 ( 16.189 -20.139 -0.000) 25.839 9.508 ( 20.139 -16.189 0.000) 25.839 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -0.000 -0.000 -10.146) 10.146 1.597 ( -0.000 -0.000 -10.146) 10.146 2.819 ( 0.000 0.000 3.202) 3.202 2.819 ( 0.000 0.000 3.202) 3.202 2.915 ( -0.000 -0.000 -26.944) 26.944 3.270 ( 0.000 0.000 4.028) 4.028 3.270 ( 0.000 0.000 4.028) 4.028 3.613 ( 0.000 0.000 12.541) 12.541 4.118 ( -0.000 -0.000 -2.387) 2.387 4.118 ( -0.000 -0.000 -2.387) 2.387 4.155 ( 0.000 0.000 7.672) 7.672 4.314 ( 0.000 0.000 15.186) 15.186 5.811 ( 0.000 0.000 0.248) 0.248 5.811 ( 0.000 0.000 0.248) 0.248 5.951 ( -0.000 -0.000 -0.184) 0.184 5.951 ( -0.000 -0.000 -0.184) 0.184 6.835 ( -0.000 -0.000 -0.349) 0.349 7.067 ( 0.000 0.000 10.322) 10.322 8.146 ( 0.000 0.000 2.218) 2.218 8.146 ( 0.000 0.000 2.218) 2.218 8.348 ( -0.000 -0.000 -20.677) 20.677 8.877 ( -0.000 -0.000 -1.022) 1.022 8.877 ( -0.000 -0.000 -1.022) 1.022 9.155 ( 0.000 0.000 21.499) 21.499 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( -0.000 -4.962 -0.000) 4.962 2.088 ( -0.000 -30.774 -0.000) 30.774 2.853 ( -0.000 -5.835 -0.000) 5.835 2.867 ( -0.000 -6.414 -0.000) 6.414 3.289 ( -0.000 -3.466 -0.000) 3.466 3.334 ( -0.000 -9.352 -0.000) 9.352 3.372 ( -0.000 -6.783 -0.000) 6.783 3.530 ( -0.000 -17.461 -0.000) 17.461 4.093 ( -0.000 -0.957 -0.000) 0.957 4.177 ( -0.000 -5.727 -0.000) 5.727 4.192 ( -0.000 -4.797 -0.000) 4.797 4.338 ( -0.000 -15.752 -0.000) 15.752 5.821 ( -0.000 -1.150 -0.000) 1.150 5.916 ( -0.000 -9.443 -0.000) 9.443 5.962 ( -0.000 -0.883 -0.000) 0.883 6.039 ( -0.000 -7.843 -0.000) 7.843 6.898 ( 0.000 0.295 0.000) 0.295 6.938 ( -0.000 -3.301 -0.000) 3.301 7.919 ( 0.000 12.052 0.000) 12.052 8.120 ( 0.000 0.423 0.000) 0.423 8.361 ( 0.000 17.356 0.000) 17.356 8.873 ( 0.000 1.319 0.000) 1.319 9.107 ( -0.000 -25.757 -0.000) 25.757 9.380 ( -0.000 -26.952 -0.000) 26.952 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -0.000 -0.000 -0.000) 0.000 1.692 ( -0.000 -0.000 -0.000) 0.000 2.789 ( -0.000 -0.000 -0.000) 0.000 2.789 ( -0.000 -0.000 -0.000) 0.000 3.231 ( -0.000 -0.000 -0.000) 0.000 3.231 ( -0.000 -0.000 -0.000) 0.000 3.333 ( -0.000 -0.000 -18.898) 18.898 3.333 ( 0.000 0.000 18.898) 18.898 4.124 ( -0.000 -0.000 -4.777) 4.777 4.124 ( 0.000 0.000 4.777) 4.777 4.141 ( -0.000 -0.000 -0.000) 0.000 4.141 ( -0.000 -0.000 -0.000) 0.000 5.808 ( -0.000 -0.000 -0.000) 0.000 5.808 ( -0.000 -0.000 -0.000) 0.000 5.953 ( -0.000 -0.000 -0.000) 0.000 5.953 ( -0.000 -0.000 -0.000) 0.000 6.902 ( -0.000 -0.000 -6.886) 6.886 6.902 ( 0.000 0.000 6.886) 6.886 8.125 ( -0.000 -0.000 -0.000) 0.000 8.125 ( -0.000 -0.000 -0.000) 0.000 8.749 ( -0.000 -0.000 -22.631) 22.631 8.749 ( 0.000 0.000 22.631) 22.631 8.887 ( -0.000 -0.000 -0.000) 0.000 8.887 ( -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 3/19440 10.0 3702.441 3702.441 7145.964 0.000 0.000 0.000 3/19440 20.0 676.941 676.941 481.729 0.000 0.000 0.000 3/19440 30.0 166.196 166.196 91.830 0.000 0.000 0.000 3/19440 40.0 68.645 68.645 35.257 0.000 0.000 0.000 3/19440 50.0 38.311 38.311 19.138 0.000 0.000 0.000 3/19440 60.0 25.428 25.428 12.522 0.000 0.000 0.000 3/19440 70.0 18.753 18.753 9.150 0.000 0.000 0.000 3/19440 80.0 14.802 14.802 7.175 0.000 0.000 0.000 3/19440 90.0 12.232 12.232 5.901 0.000 0.000 0.000 3/19440 100.0 10.443 10.443 5.020 0.000 0.000 0.000 3/19440 110.0 9.130 9.130 4.376 0.000 0.000 0.000 3/19440 120.0 8.126 8.126 3.887 0.000 0.000 0.000 3/19440 130.0 7.334 7.334 3.502 0.000 0.000 0.000 3/19440 140.0 6.692 6.692 3.191 0.000 0.000 0.000 3/19440 150.0 6.160 6.160 2.935 0.000 0.000 0.000 3/19440 160.0 5.712 5.712 2.719 0.000 0.000 0.000 3/19440 170.0 5.328 5.328 2.535 0.000 0.000 0.000 3/19440 180.0 4.996 4.996 2.376 0.000 0.000 0.000 3/19440 190.0 4.705 4.705 2.237 0.000 0.000 0.000 3/19440 200.0 4.448 4.448 2.114 0.000 0.000 0.000 3/19440 210.0 4.219 4.219 2.004 0.000 0.000 0.000 3/19440 220.0 4.013 4.013 1.906 0.000 0.000 0.000 3/19440 230.0 3.827 3.827 1.817 0.000 0.000 0.000 3/19440 240.0 3.659 3.659 1.737 0.000 0.000 0.000 3/19440 250.0 3.505 3.505 1.664 0.000 0.000 0.000 3/19440 260.0 3.364 3.364 1.596 0.000 0.000 0.000 3/19440 270.0 3.234 3.234 1.535 0.000 0.000 0.000 3/19440 280.0 3.114 3.114 1.477 0.000 0.000 0.000 3/19440 290.0 3.003 3.003 1.425 0.000 0.000 0.000 3/19440 300.0 2.900 2.900 1.376 0.000 0.000 0.000 3/19440 310.0 2.804 2.804 1.330 0.000 0.000 0.000 3/19440 320.0 2.714 2.714 1.287 0.000 0.000 0.000 3/19440 330.0 2.630 2.630 1.247 0.000 0.000 0.000 3/19440 340.0 2.551 2.551 1.209 0.000 0.000 0.000 3/19440 350.0 2.476 2.476 1.174 0.000 0.000 0.000 3/19440 360.0 2.406 2.406 1.141 0.000 0.000 0.000 3/19440 370.0 2.340 2.340 1.109 0.000 0.000 0.000 3/19440 380.0 2.278 2.278 1.080 0.000 0.000 0.000 3/19440 390.0 2.218 2.218 1.052 0.000 0.000 0.000 3/19440 400.0 2.162 2.162 1.025 0.000 0.000 0.000 3/19440 410.0 2.109 2.109 1.000 0.000 0.000 0.000 3/19440 420.0 2.058 2.058 0.975 0.000 0.000 0.000 3/19440 430.0 2.010 2.010 0.952 0.000 0.000 0.000 3/19440 440.0 1.964 1.964 0.931 0.000 0.000 0.000 3/19440 450.0 1.920 1.920 0.910 0.000 0.000 0.000 3/19440 460.0 1.878 1.878 0.890 0.000 0.000 0.000 3/19440 470.0 1.837 1.837 0.871 0.000 0.000 0.000 3/19440 480.0 1.799 1.799 0.852 0.000 0.000 0.000 3/19440 490.0 1.762 1.762 0.835 0.000 0.000 0.000 3/19440 500.0 1.726 1.726 0.818 0.000 0.000 0.000 3/19440 510.0 1.692 1.692 0.802 0.000 0.000 0.000 3/19440 520.0 1.660 1.660 0.786 0.000 0.000 0.000 3/19440 530.0 1.628 1.628 0.771 0.000 0.000 0.000 3/19440 540.0 1.598 1.598 0.757 0.000 0.000 0.000 3/19440 550.0 1.569 1.569 0.743 0.000 0.000 0.000 3/19440 560.0 1.541 1.541 0.730 0.000 0.000 0.000 3/19440 570.0 1.513 1.513 0.717 0.000 0.000 0.000 3/19440 580.0 1.487 1.487 0.704 0.000 0.000 0.000 3/19440 590.0 1.462 1.462 0.692 0.000 0.000 0.000 3/19440 600.0 1.438 1.438 0.681 0.000 0.000 0.000 3/19440 610.0 1.414 1.414 0.670 0.000 0.000 0.000 3/19440 620.0 1.391 1.391 0.659 0.000 0.000 0.000 3/19440 630.0 1.369 1.369 0.648 0.000 0.000 0.000 3/19440 640.0 1.348 1.348 0.638 0.000 0.000 0.000 3/19440 650.0 1.327 1.327 0.628 0.000 0.000 0.000 3/19440 660.0 1.307 1.307 0.619 0.000 0.000 0.000 3/19440 670.0 1.287 1.287 0.609 0.000 0.000 0.000 3/19440 680.0 1.268 1.268 0.600 0.000 0.000 0.000 3/19440 690.0 1.250 1.250 0.592 0.000 0.000 0.000 3/19440 700.0 1.232 1.232 0.583 0.000 0.000 0.000 3/19440 710.0 1.215 1.215 0.575 0.000 0.000 0.000 3/19440 720.0 1.198 1.198 0.567 0.000 0.000 0.000 3/19440 730.0 1.181 1.181 0.559 0.000 0.000 0.000 3/19440 740.0 1.165 1.165 0.552 0.000 0.000 0.000 3/19440 750.0 1.150 1.150 0.544 0.000 0.000 0.000 3/19440 760.0 1.135 1.135 0.537 0.000 0.000 0.000 3/19440 770.0 1.120 1.120 0.530 0.000 0.000 0.000 3/19440 780.0 1.105 1.105 0.523 0.000 0.000 0.000 3/19440 790.0 1.091 1.091 0.517 0.000 0.000 0.000 3/19440 800.0 1.078 1.078 0.510 0.000 0.000 0.000 3/19440 810.0 1.065 1.065 0.504 0.000 0.000 0.000 3/19440 820.0 1.052 1.052 0.498 0.000 0.000 0.000 3/19440 830.0 1.039 1.039 0.492 0.000 0.000 0.000 3/19440 840.0 1.027 1.027 0.486 0.000 0.000 0.000 3/19440 850.0 1.014 1.014 0.480 0.000 0.000 0.000 3/19440 860.0 1.003 1.003 0.475 0.000 0.000 0.000 3/19440 870.0 0.991 0.991 0.469 0.000 0.000 0.000 3/19440 880.0 0.980 0.980 0.464 0.000 0.000 0.000 3/19440 890.0 0.969 0.969 0.459 0.000 0.000 0.000 3/19440 900.0 0.958 0.958 0.453 0.000 0.000 0.000 3/19440 910.0 0.948 0.948 0.448 0.000 0.000 0.000 3/19440 920.0 0.937 0.937 0.444 0.000 0.000 0.000 3/19440 930.0 0.927 0.927 0.439 0.000 0.000 0.000 3/19440 940.0 0.917 0.917 0.434 0.000 0.000 0.000 3/19440 950.0 0.908 0.908 0.430 0.000 0.000 0.000 3/19440 960.0 0.898 0.898 0.425 0.000 0.000 0.000 3/19440 970.0 0.889 0.889 0.421 0.000 0.000 0.000 3/19440 980.0 0.880 0.880 0.416 0.000 0.000 0.000 3/19440 990.0 0.871 0.871 0.412 0.000 0.000 0.000 3/19440 1000.0 0.862 0.862 0.408 0.000 0.000 0.000 3/19440 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:22:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|