----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:48:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 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 -2.184856100000000 2.184856100000000 5.068402835000000 b 2.184856100000000 -2.184856100000000 5.068402835000000 c 2.184856100000000 2.184856100000000 -5.068402835000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 *3 O 0.72293510206512 0.72293510206512 0.00000000000000 15.999 4 O 0.27706489793488 0.27706489793488 0.00000000000000 15.999 5 O 0.47293510206512 0.97293510206512 0.50000000000000 15.999 6 O 0.02706489793488 0.52706489793488 0.50000000000000 15.999 *7 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 8 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.369712200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.369712200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.136805669999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 2 3 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 *5 O 0.50000000000000 0.50000000000000 0.22293510206512 15.999 > 3 6 O 0.00000000000000 0.00000000000000 0.27706489793488 15.999 > 4 7 O 0.50000000000000 0.00000000000000 0.47293510206512 15.999 > 5 8 O 0.50000000000000 0.00000000000000 0.02706489793488 15.999 > 6 9 O 0.00000000000000 0.00000000000000 0.72293510206512 15.999 > 3 10 O 0.50000000000000 0.50000000000000 0.77706489793488 15.999 > 4 11 O 0.00000000000000 0.50000000000000 0.97293510206512 15.999 > 5 12 O 0.00000000000000 0.50000000000000 0.52706489793488 15.999 > 6 *13 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 7 14 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 8 15 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 7 16 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.109136600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.109136600000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.136805669999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 2 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 2 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 2 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 2 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 2 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 2 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 2 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 2 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 2 19 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 21 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 22 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 24 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 25 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 26 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 27 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 2 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 2 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 2 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 2 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 2 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 2 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 2 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 2 *37 O 0.16666666666667 0.16666666666667 0.22293510206512 15.999 > 3 38 O 0.50000000000000 0.16666666666667 0.22293510206512 15.999 > 3 39 O 0.83333333333333 0.16666666666667 0.22293510206512 15.999 > 3 40 O 0.16666666666667 0.50000000000000 0.22293510206512 15.999 > 3 41 O 0.50000000000000 0.50000000000000 0.22293510206512 15.999 > 3 42 O 0.83333333333333 0.50000000000000 0.22293510206512 15.999 > 3 43 O 0.16666666666667 0.83333333333333 0.22293510206512 15.999 > 3 44 O 0.50000000000000 0.83333333333333 0.22293510206512 15.999 > 3 45 O 0.83333333333333 0.83333333333333 0.22293510206512 15.999 > 3 46 O 0.00000000000000 0.00000000000000 0.27706489793488 15.999 > 4 47 O 0.33333333333333 0.00000000000000 0.27706489793488 15.999 > 4 48 O 0.66666666666667 0.00000000000000 0.27706489793488 15.999 > 4 49 O 0.00000000000000 0.33333333333333 0.27706489793488 15.999 > 4 50 O 0.33333333333333 0.33333333333333 0.27706489793488 15.999 > 4 51 O 0.66666666666667 0.33333333333333 0.27706489793488 15.999 > 4 52 O 0.00000000000000 0.66666666666667 0.27706489793488 15.999 > 4 53 O 0.33333333333333 0.66666666666667 0.27706489793488 15.999 > 4 54 O 0.66666666666667 0.66666666666667 0.27706489793488 15.999 > 4 55 O 0.16666666666667 0.00000000000000 0.47293510206512 15.999 > 5 56 O 0.50000000000000 0.00000000000000 0.47293510206512 15.999 > 5 57 O 0.83333333333333 0.00000000000000 0.47293510206512 15.999 > 5 58 O 0.16666666666667 0.33333333333333 0.47293510206512 15.999 > 5 59 O 0.50000000000000 0.33333333333333 0.47293510206512 15.999 > 5 60 O 0.83333333333333 0.33333333333333 0.47293510206512 15.999 > 5 61 O 0.16666666666667 0.66666666666667 0.47293510206512 15.999 > 5 62 O 0.50000000000000 0.66666666666667 0.47293510206512 15.999 > 5 63 O 0.83333333333333 0.66666666666667 0.47293510206512 15.999 > 5 64 O 0.16666666666667 0.00000000000000 0.02706489793488 15.999 > 6 65 O 0.50000000000000 0.00000000000000 0.02706489793488 15.999 > 6 66 O 0.83333333333333 0.00000000000000 0.02706489793488 15.999 > 6 67 O 0.16666666666667 0.33333333333333 0.02706489793488 15.999 > 6 68 O 0.50000000000000 0.33333333333333 0.02706489793488 15.999 > 6 69 O 0.83333333333333 0.33333333333333 0.02706489793488 15.999 > 6 70 O 0.16666666666667 0.66666666666667 0.02706489793488 15.999 > 6 71 O 0.50000000000000 0.66666666666667 0.02706489793488 15.999 > 6 72 O 0.83333333333333 0.66666666666667 0.02706489793488 15.999 > 6 73 O 0.00000000000000 0.00000000000000 0.72293510206512 15.999 > 3 74 O 0.33333333333333 0.00000000000000 0.72293510206512 15.999 > 3 75 O 0.66666666666667 0.00000000000000 0.72293510206512 15.999 > 3 76 O 0.00000000000000 0.33333333333333 0.72293510206512 15.999 > 3 77 O 0.33333333333333 0.33333333333333 0.72293510206512 15.999 > 3 78 O 0.66666666666667 0.33333333333333 0.72293510206512 15.999 > 3 79 O 0.00000000000000 0.66666666666667 0.72293510206512 15.999 > 3 80 O 0.33333333333333 0.66666666666667 0.72293510206512 15.999 > 3 81 O 0.66666666666667 0.66666666666667 0.72293510206512 15.999 > 3 82 O 0.16666666666667 0.16666666666667 0.77706489793488 15.999 > 4 83 O 0.50000000000000 0.16666666666667 0.77706489793488 15.999 > 4 84 O 0.83333333333333 0.16666666666667 0.77706489793488 15.999 > 4 85 O 0.16666666666667 0.50000000000000 0.77706489793488 15.999 > 4 86 O 0.50000000000000 0.50000000000000 0.77706489793488 15.999 > 4 87 O 0.83333333333333 0.50000000000000 0.77706489793488 15.999 > 4 88 O 0.16666666666667 0.83333333333333 0.77706489793488 15.999 > 4 89 O 0.50000000000000 0.83333333333333 0.77706489793488 15.999 > 4 90 O 0.83333333333333 0.83333333333333 0.77706489793488 15.999 > 4 91 O 0.00000000000000 0.16666666666667 0.97293510206512 15.999 > 5 92 O 0.33333333333333 0.16666666666667 0.97293510206512 15.999 > 5 93 O 0.66666666666667 0.16666666666667 0.97293510206512 15.999 > 5 94 O 0.00000000000000 0.50000000000000 0.97293510206512 15.999 > 5 95 O 0.33333333333333 0.50000000000000 0.97293510206512 15.999 > 5 96 O 0.66666666666667 0.50000000000000 0.97293510206512 15.999 > 5 97 O 0.00000000000000 0.83333333333333 0.97293510206512 15.999 > 5 98 O 0.33333333333333 0.83333333333333 0.97293510206512 15.999 > 5 99 O 0.66666666666667 0.83333333333333 0.97293510206512 15.999 > 5 100 O 0.00000000000000 0.16666666666667 0.52706489793488 15.999 > 6 101 O 0.33333333333333 0.16666666666667 0.52706489793488 15.999 > 6 102 O 0.66666666666667 0.16666666666667 0.52706489793488 15.999 > 6 103 O 0.00000000000000 0.50000000000000 0.52706489793488 15.999 > 6 104 O 0.33333333333333 0.50000000000000 0.52706489793488 15.999 > 6 105 O 0.66666666666667 0.50000000000000 0.52706489793488 15.999 > 6 106 O 0.00000000000000 0.83333333333333 0.52706489793488 15.999 > 6 107 O 0.33333333333333 0.83333333333333 0.52706489793488 15.999 > 6 108 O 0.66666666666667 0.83333333333333 0.52706489793488 15.999 > 6 *109 Er 0.16666666666667 0.16666666666667 0.00000000000000 167.259 > 7 110 Er 0.50000000000000 0.16666666666667 0.00000000000000 167.259 > 7 111 Er 0.83333333333333 0.16666666666667 0.00000000000000 167.259 > 7 112 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 7 113 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 7 114 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 7 115 Er 0.16666666666667 0.83333333333333 0.00000000000000 167.259 > 7 116 Er 0.50000000000000 0.83333333333333 0.00000000000000 167.259 > 7 117 Er 0.83333333333333 0.83333333333333 0.00000000000000 167.259 > 7 118 Er 0.16666666666667 0.00000000000000 0.25000000000000 167.259 > 8 119 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 8 120 Er 0.83333333333333 0.00000000000000 0.25000000000000 167.259 > 8 121 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 8 122 Er 0.50000000000000 0.33333333333333 0.25000000000000 167.259 > 8 123 Er 0.83333333333333 0.33333333333333 0.25000000000000 167.259 > 8 124 Er 0.16666666666667 0.66666666666667 0.25000000000000 167.259 > 8 125 Er 0.50000000000000 0.66666666666667 0.25000000000000 167.259 > 8 126 Er 0.83333333333333 0.66666666666667 0.25000000000000 167.259 > 8 127 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 7 128 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 7 129 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 7 130 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 7 131 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 7 132 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 7 133 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 7 134 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 7 135 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 7 136 Er 0.00000000000000 0.16666666666667 0.75000000000000 167.259 > 8 137 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 8 138 Er 0.66666666666667 0.16666666666667 0.75000000000000 167.259 > 8 139 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 8 140 Er 0.33333333333333 0.50000000000000 0.75000000000000 167.259 > 8 141 Er 0.66666666666667 0.50000000000000 0.75000000000000 167.259 > 8 142 Er 0.00000000000000 0.83333333333333 0.75000000000000 167.259 > 8 143 Er 0.33333333333333 0.83333333333333 0.75000000000000 167.259 > 8 144 Er 0.66666666666667 0.83333333333333 0.75000000000000 167.259 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8133092 0.0000000 0.0000000 0.0000000 3.8133092 0.0000000 0.0000000 0.0000000 3.8821848 -------------------------- Born effective charges -------------------------- 1 Li 1.1003424 0.0000000 0.0000000 0.0000000 1.1003424 0.0000000 0.0000000 0.0000000 1.0490930 2 Li 1.1003424 0.0000000 0.0000000 0.0000000 1.1003424 0.0000000 0.0000000 0.0000000 1.0490930 3 O -1.5501624 0.0000000 0.0000000 0.0000000 -3.3222673 0.0000000 0.0000000 0.0000000 -2.2861649 4 O -3.3222673 0.0000000 0.0000000 0.0000000 -1.5501624 0.0000000 0.0000000 0.0000000 -2.2861649 5 O -3.3222673 0.0000000 0.0000000 0.0000000 -1.5501624 0.0000000 0.0000000 0.0000000 -2.2861649 6 O -1.5501624 0.0000000 0.0000000 0.0000000 -3.3222673 0.0000000 0.0000000 0.0000000 -2.2861649 7 Er 3.7720872 0.0000000 0.0000000 0.0000000 3.7720872 0.0000000 0.0000000 0.0000000 3.5232368 8 Er 3.7720872 0.0000000 0.0000000 0.0000000 3.7720872 0.0000000 0.0000000 0.0000000 3.5232368 ---------------------------------------------------------------------------- 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): 0.008 Solver_block: 80 / 80 - Time: 0.354 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.365 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:48:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:48:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 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 -2.184856100000000 2.184856100000000 5.068402835000000 b 2.184856100000000 -2.184856100000000 5.068402835000000 c 2.184856100000000 2.184856100000000 -5.068402835000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 3 O 0.72293510206512 0.72293510206512 0.00000000000000 15.999 4 O 0.27706489793488 0.27706489793488 0.00000000000000 15.999 5 O 0.47293510206512 0.97293510206512 0.50000000000000 15.999 6 O 0.02706489793488 0.52706489793488 0.50000000000000 15.999 7 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 8 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.109136600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.109136600000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.136805669999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 10 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 10 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 10 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 10 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 10 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 10 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 10 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 10 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 10 19 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 21 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 22 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 24 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 25 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 26 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 27 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 10 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 10 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 10 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 10 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 10 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 10 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 10 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 10 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 10 37 O 0.16666666666667 0.16666666666667 0.22293510206512 15.999 > 37 38 O 0.50000000000000 0.16666666666667 0.22293510206512 15.999 > 37 39 O 0.83333333333333 0.16666666666667 0.22293510206512 15.999 > 37 40 O 0.16666666666667 0.50000000000000 0.22293510206512 15.999 > 37 41 O 0.50000000000000 0.50000000000000 0.22293510206512 15.999 > 37 42 O 0.83333333333333 0.50000000000000 0.22293510206512 15.999 > 37 43 O 0.16666666666667 0.83333333333333 0.22293510206512 15.999 > 37 44 O 0.50000000000000 0.83333333333333 0.22293510206512 15.999 > 37 45 O 0.83333333333333 0.83333333333333 0.22293510206512 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.27706489793488 15.999 > 46 47 O 0.33333333333333 0.00000000000000 0.27706489793488 15.999 > 46 48 O 0.66666666666667 0.00000000000000 0.27706489793488 15.999 > 46 49 O 0.00000000000000 0.33333333333333 0.27706489793488 15.999 > 46 50 O 0.33333333333333 0.33333333333333 0.27706489793488 15.999 > 46 51 O 0.66666666666667 0.33333333333333 0.27706489793488 15.999 > 46 52 O 0.00000000000000 0.66666666666667 0.27706489793488 15.999 > 46 53 O 0.33333333333333 0.66666666666667 0.27706489793488 15.999 > 46 54 O 0.66666666666667 0.66666666666667 0.27706489793488 15.999 > 46 55 O 0.16666666666667 0.00000000000000 0.47293510206512 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.47293510206512 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.47293510206512 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.47293510206512 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.47293510206512 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.47293510206512 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.47293510206512 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.47293510206512 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.47293510206512 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.02706489793488 15.999 > 64 65 O 0.50000000000000 0.00000000000000 0.02706489793488 15.999 > 64 66 O 0.83333333333333 0.00000000000000 0.02706489793488 15.999 > 64 67 O 0.16666666666667 0.33333333333333 0.02706489793488 15.999 > 64 68 O 0.50000000000000 0.33333333333333 0.02706489793488 15.999 > 64 69 O 0.83333333333333 0.33333333333333 0.02706489793488 15.999 > 64 70 O 0.16666666666667 0.66666666666667 0.02706489793488 15.999 > 64 71 O 0.50000000000000 0.66666666666667 0.02706489793488 15.999 > 64 72 O 0.83333333333333 0.66666666666667 0.02706489793488 15.999 > 64 73 O 0.00000000000000 0.00000000000000 0.72293510206512 15.999 > 37 74 O 0.33333333333333 0.00000000000000 0.72293510206512 15.999 > 37 75 O 0.66666666666667 0.00000000000000 0.72293510206512 15.999 > 37 76 O 0.00000000000000 0.33333333333333 0.72293510206512 15.999 > 37 77 O 0.33333333333333 0.33333333333333 0.72293510206512 15.999 > 37 78 O 0.66666666666667 0.33333333333333 0.72293510206512 15.999 > 37 79 O 0.00000000000000 0.66666666666667 0.72293510206512 15.999 > 37 80 O 0.33333333333333 0.66666666666667 0.72293510206512 15.999 > 37 81 O 0.66666666666667 0.66666666666667 0.72293510206512 15.999 > 37 82 O 0.16666666666667 0.16666666666667 0.77706489793488 15.999 > 46 83 O 0.50000000000000 0.16666666666667 0.77706489793488 15.999 > 46 84 O 0.83333333333333 0.16666666666667 0.77706489793488 15.999 > 46 85 O 0.16666666666667 0.50000000000000 0.77706489793488 15.999 > 46 86 O 0.50000000000000 0.50000000000000 0.77706489793488 15.999 > 46 87 O 0.83333333333333 0.50000000000000 0.77706489793488 15.999 > 46 88 O 0.16666666666667 0.83333333333333 0.77706489793488 15.999 > 46 89 O 0.50000000000000 0.83333333333333 0.77706489793488 15.999 > 46 90 O 0.83333333333333 0.83333333333333 0.77706489793488 15.999 > 46 91 O 0.00000000000000 0.16666666666667 0.97293510206512 15.999 > 55 92 O 0.33333333333333 0.16666666666667 0.97293510206512 15.999 > 55 93 O 0.66666666666667 0.16666666666667 0.97293510206512 15.999 > 55 94 O 0.00000000000000 0.50000000000000 0.97293510206512 15.999 > 55 95 O 0.33333333333333 0.50000000000000 0.97293510206512 15.999 > 55 96 O 0.66666666666667 0.50000000000000 0.97293510206512 15.999 > 55 97 O 0.00000000000000 0.83333333333333 0.97293510206512 15.999 > 55 98 O 0.33333333333333 0.83333333333333 0.97293510206512 15.999 > 55 99 O 0.66666666666667 0.83333333333333 0.97293510206512 15.999 > 55 100 O 0.00000000000000 0.16666666666667 0.52706489793488 15.999 > 64 101 O 0.33333333333333 0.16666666666667 0.52706489793488 15.999 > 64 102 O 0.66666666666667 0.16666666666667 0.52706489793488 15.999 > 64 103 O 0.00000000000000 0.50000000000000 0.52706489793488 15.999 > 64 104 O 0.33333333333333 0.50000000000000 0.52706489793488 15.999 > 64 105 O 0.66666666666667 0.50000000000000 0.52706489793488 15.999 > 64 106 O 0.00000000000000 0.83333333333333 0.52706489793488 15.999 > 64 107 O 0.33333333333333 0.83333333333333 0.52706489793488 15.999 > 64 108 O 0.66666666666667 0.83333333333333 0.52706489793488 15.999 > 64 109 Er 0.16666666666667 0.16666666666667 0.00000000000000 167.259 > 109 110 Er 0.50000000000000 0.16666666666667 0.00000000000000 167.259 > 109 111 Er 0.83333333333333 0.16666666666667 0.00000000000000 167.259 > 109 112 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 109 113 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 109 114 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 109 115 Er 0.16666666666667 0.83333333333333 0.00000000000000 167.259 > 109 116 Er 0.50000000000000 0.83333333333333 0.00000000000000 167.259 > 109 117 Er 0.83333333333333 0.83333333333333 0.00000000000000 167.259 > 109 118 Er 0.16666666666667 0.00000000000000 0.25000000000000 167.259 > 118 119 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 118 120 Er 0.83333333333333 0.00000000000000 0.25000000000000 167.259 > 118 121 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 118 122 Er 0.50000000000000 0.33333333333333 0.25000000000000 167.259 > 118 123 Er 0.83333333333333 0.33333333333333 0.25000000000000 167.259 > 118 124 Er 0.16666666666667 0.66666666666667 0.25000000000000 167.259 > 118 125 Er 0.50000000000000 0.66666666666667 0.25000000000000 167.259 > 118 126 Er 0.83333333333333 0.66666666666667 0.25000000000000 167.259 > 118 127 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 109 128 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 109 129 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 109 130 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 109 131 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 109 132 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 109 133 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 109 134 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 109 135 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 109 136 Er 0.00000000000000 0.16666666666667 0.75000000000000 167.259 > 118 137 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 118 138 Er 0.66666666666667 0.16666666666667 0.75000000000000 167.259 > 118 139 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 118 140 Er 0.33333333333333 0.50000000000000 0.75000000000000 167.259 > 118 141 Er 0.66666666666667 0.50000000000000 0.75000000000000 167.259 > 118 142 Er 0.00000000000000 0.83333333333333 0.75000000000000 167.259 > 118 143 Er 0.33333333333333 0.83333333333333 0.75000000000000 167.259 > 118 144 Er 0.66666666666667 0.83333333333333 0.75000000000000 167.259 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8133092 0.0000000 0.0000000 0.0000000 3.8133092 0.0000000 0.0000000 0.0000000 3.8821848 -------------------------- Born effective charges -------------------------- 1 Li 1.1003424 0.0000000 0.0000000 0.0000000 1.1003424 0.0000000 0.0000000 0.0000000 1.0490930 2 Li 1.1003424 0.0000000 0.0000000 0.0000000 1.1003424 0.0000000 0.0000000 0.0000000 1.0490930 3 O -1.5501624 0.0000000 0.0000000 0.0000000 -3.3222673 0.0000000 0.0000000 0.0000000 -2.2861649 4 O -3.3222673 0.0000000 0.0000000 0.0000000 -1.5501624 0.0000000 0.0000000 0.0000000 -2.2861649 5 O -3.3222673 0.0000000 0.0000000 0.0000000 -1.5501624 0.0000000 0.0000000 0.0000000 -2.2861649 6 O -1.5501624 0.0000000 0.0000000 0.0000000 -3.3222673 0.0000000 0.0000000 0.0000000 -2.2861649 7 Er 3.7720872 0.0000000 0.0000000 0.0000000 3.7720872 0.0000000 0.0000000 0.0000000 3.5232368 8 Er 3.7720872 0.0000000 0.0000000 0.0000000 3.7720872 0.0000000 0.0000000 0.0000000 3.5232368 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:49:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:49:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 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 -2.184856100000000 2.184856100000000 5.068402835000000 b 2.184856100000000 -2.184856100000000 5.068402835000000 c 2.184856100000000 2.184856100000000 -5.068402835000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 3 O 0.72293510206512 0.72293510206512 0.00000000000000 15.999 4 O 0.27706489793488 0.27706489793488 0.00000000000000 15.999 5 O 0.47293510206512 0.97293510206512 0.50000000000000 15.999 6 O 0.02706489793488 0.52706489793488 0.50000000000000 15.999 7 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 8 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.109136600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.109136600000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.136805669999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 10 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 10 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 10 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 10 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 10 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 10 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 10 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 10 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 10 19 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 21 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 22 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 24 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 25 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 26 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 27 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 10 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 10 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 10 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 10 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 10 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 10 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 10 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 10 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 10 37 O 0.16666666666667 0.16666666666667 0.22293510206512 15.999 > 37 38 O 0.50000000000000 0.16666666666667 0.22293510206512 15.999 > 37 39 O 0.83333333333333 0.16666666666667 0.22293510206512 15.999 > 37 40 O 0.16666666666667 0.50000000000000 0.22293510206512 15.999 > 37 41 O 0.50000000000000 0.50000000000000 0.22293510206512 15.999 > 37 42 O 0.83333333333333 0.50000000000000 0.22293510206512 15.999 > 37 43 O 0.16666666666667 0.83333333333333 0.22293510206512 15.999 > 37 44 O 0.50000000000000 0.83333333333333 0.22293510206512 15.999 > 37 45 O 0.83333333333333 0.83333333333333 0.22293510206512 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.27706489793488 15.999 > 46 47 O 0.33333333333333 0.00000000000000 0.27706489793488 15.999 > 46 48 O 0.66666666666667 0.00000000000000 0.27706489793488 15.999 > 46 49 O 0.00000000000000 0.33333333333333 0.27706489793488 15.999 > 46 50 O 0.33333333333333 0.33333333333333 0.27706489793488 15.999 > 46 51 O 0.66666666666667 0.33333333333333 0.27706489793488 15.999 > 46 52 O 0.00000000000000 0.66666666666667 0.27706489793488 15.999 > 46 53 O 0.33333333333333 0.66666666666667 0.27706489793488 15.999 > 46 54 O 0.66666666666667 0.66666666666667 0.27706489793488 15.999 > 46 55 O 0.16666666666667 0.00000000000000 0.47293510206512 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.47293510206512 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.47293510206512 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.47293510206512 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.47293510206512 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.47293510206512 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.47293510206512 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.47293510206512 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.47293510206512 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.02706489793488 15.999 > 64 65 O 0.50000000000000 0.00000000000000 0.02706489793488 15.999 > 64 66 O 0.83333333333333 0.00000000000000 0.02706489793488 15.999 > 64 67 O 0.16666666666667 0.33333333333333 0.02706489793488 15.999 > 64 68 O 0.50000000000000 0.33333333333333 0.02706489793488 15.999 > 64 69 O 0.83333333333333 0.33333333333333 0.02706489793488 15.999 > 64 70 O 0.16666666666667 0.66666666666667 0.02706489793488 15.999 > 64 71 O 0.50000000000000 0.66666666666667 0.02706489793488 15.999 > 64 72 O 0.83333333333333 0.66666666666667 0.02706489793488 15.999 > 64 73 O 0.00000000000000 0.00000000000000 0.72293510206512 15.999 > 37 74 O 0.33333333333333 0.00000000000000 0.72293510206512 15.999 > 37 75 O 0.66666666666667 0.00000000000000 0.72293510206512 15.999 > 37 76 O 0.00000000000000 0.33333333333333 0.72293510206512 15.999 > 37 77 O 0.33333333333333 0.33333333333333 0.72293510206512 15.999 > 37 78 O 0.66666666666667 0.33333333333333 0.72293510206512 15.999 > 37 79 O 0.00000000000000 0.66666666666667 0.72293510206512 15.999 > 37 80 O 0.33333333333333 0.66666666666667 0.72293510206512 15.999 > 37 81 O 0.66666666666667 0.66666666666667 0.72293510206512 15.999 > 37 82 O 0.16666666666667 0.16666666666667 0.77706489793488 15.999 > 46 83 O 0.50000000000000 0.16666666666667 0.77706489793488 15.999 > 46 84 O 0.83333333333333 0.16666666666667 0.77706489793488 15.999 > 46 85 O 0.16666666666667 0.50000000000000 0.77706489793488 15.999 > 46 86 O 0.50000000000000 0.50000000000000 0.77706489793488 15.999 > 46 87 O 0.83333333333333 0.50000000000000 0.77706489793488 15.999 > 46 88 O 0.16666666666667 0.83333333333333 0.77706489793488 15.999 > 46 89 O 0.50000000000000 0.83333333333333 0.77706489793488 15.999 > 46 90 O 0.83333333333333 0.83333333333333 0.77706489793488 15.999 > 46 91 O 0.00000000000000 0.16666666666667 0.97293510206512 15.999 > 55 92 O 0.33333333333333 0.16666666666667 0.97293510206512 15.999 > 55 93 O 0.66666666666667 0.16666666666667 0.97293510206512 15.999 > 55 94 O 0.00000000000000 0.50000000000000 0.97293510206512 15.999 > 55 95 O 0.33333333333333 0.50000000000000 0.97293510206512 15.999 > 55 96 O 0.66666666666667 0.50000000000000 0.97293510206512 15.999 > 55 97 O 0.00000000000000 0.83333333333333 0.97293510206512 15.999 > 55 98 O 0.33333333333333 0.83333333333333 0.97293510206512 15.999 > 55 99 O 0.66666666666667 0.83333333333333 0.97293510206512 15.999 > 55 100 O 0.00000000000000 0.16666666666667 0.52706489793488 15.999 > 64 101 O 0.33333333333333 0.16666666666667 0.52706489793488 15.999 > 64 102 O 0.66666666666667 0.16666666666667 0.52706489793488 15.999 > 64 103 O 0.00000000000000 0.50000000000000 0.52706489793488 15.999 > 64 104 O 0.33333333333333 0.50000000000000 0.52706489793488 15.999 > 64 105 O 0.66666666666667 0.50000000000000 0.52706489793488 15.999 > 64 106 O 0.00000000000000 0.83333333333333 0.52706489793488 15.999 > 64 107 O 0.33333333333333 0.83333333333333 0.52706489793488 15.999 > 64 108 O 0.66666666666667 0.83333333333333 0.52706489793488 15.999 > 64 109 Er 0.16666666666667 0.16666666666667 0.00000000000000 167.259 > 109 110 Er 0.50000000000000 0.16666666666667 0.00000000000000 167.259 > 109 111 Er 0.83333333333333 0.16666666666667 0.00000000000000 167.259 > 109 112 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 109 113 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 109 114 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 109 115 Er 0.16666666666667 0.83333333333333 0.00000000000000 167.259 > 109 116 Er 0.50000000000000 0.83333333333333 0.00000000000000 167.259 > 109 117 Er 0.83333333333333 0.83333333333333 0.00000000000000 167.259 > 109 118 Er 0.16666666666667 0.00000000000000 0.25000000000000 167.259 > 118 119 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 118 120 Er 0.83333333333333 0.00000000000000 0.25000000000000 167.259 > 118 121 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 118 122 Er 0.50000000000000 0.33333333333333 0.25000000000000 167.259 > 118 123 Er 0.83333333333333 0.33333333333333 0.25000000000000 167.259 > 118 124 Er 0.16666666666667 0.66666666666667 0.25000000000000 167.259 > 118 125 Er 0.50000000000000 0.66666666666667 0.25000000000000 167.259 > 118 126 Er 0.83333333333333 0.66666666666667 0.25000000000000 167.259 > 118 127 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 109 128 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 109 129 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 109 130 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 109 131 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 109 132 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 109 133 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 109 134 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 109 135 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 109 136 Er 0.00000000000000 0.16666666666667 0.75000000000000 167.259 > 118 137 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 118 138 Er 0.66666666666667 0.16666666666667 0.75000000000000 167.259 > 118 139 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 118 140 Er 0.33333333333333 0.50000000000000 0.75000000000000 167.259 > 118 141 Er 0.66666666666667 0.50000000000000 0.75000000000000 167.259 > 118 142 Er 0.00000000000000 0.83333333333333 0.75000000000000 167.259 > 118 143 Er 0.33333333333333 0.83333333333333 0.75000000000000 167.259 > 118 144 Er 0.66666666666667 0.83333333333333 0.75000000000000 167.259 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8133092 0.0000000 0.0000000 0.0000000 3.8133092 0.0000000 0.0000000 0.0000000 3.8821848 -------------------------- Born effective charges -------------------------- 1 Li 1.1003424 0.0000000 0.0000000 0.0000000 1.1003424 0.0000000 0.0000000 0.0000000 1.0490930 2 Li 1.1003424 0.0000000 0.0000000 0.0000000 1.1003424 0.0000000 0.0000000 0.0000000 1.0490930 3 O -1.5501624 0.0000000 0.0000000 0.0000000 -3.3222673 0.0000000 0.0000000 0.0000000 -2.2861649 4 O -3.3222673 0.0000000 0.0000000 0.0000000 -1.5501624 0.0000000 0.0000000 0.0000000 -2.2861649 5 O -3.3222673 0.0000000 0.0000000 0.0000000 -1.5501624 0.0000000 0.0000000 0.0000000 -2.2861649 6 O -1.5501624 0.0000000 0.0000000 0.0000000 -3.3222673 0.0000000 0.0000000 0.0000000 -2.2861649 7 Er 3.7720872 0.0000000 0.0000000 0.0000000 3.7720872 0.0000000 0.0000000 0.0000000 3.5232368 8 Er 3.7720872 0.0000000 0.0000000 0.0000000 3.7720872 0.0000000 0.0000000 0.0000000 3.5232368 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 11 110 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 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: 0.90, Number of G-points: 293, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 126 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 3.137 ( 0.000 -0.000 -0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 -0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 -0.000 0.000) 0.000 4.763 ( 0.000 -0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 -0.000 -0.000) 0.000 6.140 ( 0.000 -0.000 0.000) 0.000 8.587 ( 0.000 -0.000 -0.000) 0.000 9.326 ( 0.000 0.000 0.000) 0.000 9.326 ( 0.000 0.000 -0.000) 0.000 9.737 ( 0.000 -0.000 0.000) 0.000 9.737 ( 0.000 -0.000 -0.000) 0.000 12.088 ( 0.000 -0.000 0.000) 0.000 12.293 ( -0.000 0.000 -0.000) 0.000 13.861 ( 0.000 0.000 -0.000) 0.000 14.026 ( 0.000 0.000 0.000) 0.000 14.026 ( 0.000 0.000 0.000) 0.000 15.342 ( -0.000 0.000 0.000) 0.000 15.342 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 16.785 16.785 0.000) 23.737 0.858 ( 19.990 19.990 0.000) 28.270 1.794 ( 39.772 39.772 0.000) 56.246 3.065 ( -3.698 -3.698 0.000) 5.229 3.794 ( 4.887 4.887 0.000) 6.911 3.797 ( -0.900 -0.900 0.000) 1.272 3.964 ( 23.901 23.901 0.000) 33.801 4.161 ( 23.880 23.880 0.000) 33.771 4.700 ( -3.169 -3.169 0.000) 4.481 5.514 ( 5.242 5.242 0.000) 7.414 6.105 ( -1.851 -1.851 0.000) 2.618 8.056 ( 11.614 11.614 0.000) 16.425 8.471 ( -4.147 -4.147 0.000) 5.865 9.490 ( 7.430 7.430 0.000) 10.507 9.676 ( -2.366 -2.366 0.000) 3.346 9.782 ( 2.460 2.460 0.000) 3.479 9.993 ( 10.725 10.725 0.000) 15.167 11.873 ( -15.918 -15.918 0.000) 22.511 12.135 ( 2.211 2.211 0.000) 3.126 13.675 ( -6.200 -6.200 0.000) 8.768 14.181 ( 5.211 5.211 0.000) 7.369 15.421 ( 3.649 3.649 0.000) 5.160 15.946 ( 24.907 24.907 0.000) 35.224 20.264 ( -3.707 -3.707 0.000) 5.242 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 14.173 14.173 0.000) 20.044 1.617 ( 15.457 15.457 0.000) 21.859 2.814 ( -8.069 -8.069 0.000) 11.411 3.187 ( 26.089 26.089 0.000) 36.895 3.819 ( 2.499 2.499 0.000) 3.534 4.091 ( 8.604 8.604 0.000) 12.169 4.475 ( -7.815 -7.815 0.000) 11.053 4.487 ( 8.435 8.435 0.000) 11.929 5.758 ( 5.661 5.661 0.000) 8.006 5.790 ( 41.633 41.633 0.000) 58.878 5.979 ( -4.077 -4.077 0.000) 5.766 8.343 ( -1.261 -1.261 0.000) 1.783 8.670 ( 16.315 16.315 0.000) 23.072 9.595 ( -0.593 -0.593 0.000) 0.839 9.870 ( 9.569 9.569 0.000) 13.532 9.963 ( 6.029 6.029 0.000) 8.526 10.516 ( 13.632 13.632 0.000) 19.279 11.279 ( -10.111 -10.111 0.000) 14.299 12.263 ( 3.777 3.777 0.000) 5.341 13.390 ( -7.600 -7.600 0.000) 10.749 14.480 ( 9.950 9.950 0.000) 14.071 15.627 ( 5.924 5.924 0.000) 8.378 17.127 ( 29.789 29.789 0.000) 42.127 20.129 ( -1.811 -1.811 0.000) 2.561 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -6.693 -6.693 0.000) 9.465 1.908 ( 11.047 11.047 0.000) 15.623 2.597 ( 2.062 2.062 0.000) 2.916 3.924 ( -16.359 -16.359 0.000) 23.136 3.933 ( 10.219 10.219 0.000) 14.452 4.015 ( 6.742 6.742 0.000) 9.535 4.541 ( 9.781 9.781 0.000) 13.832 4.650 ( -0.546 -0.546 0.000) 0.772 5.786 ( -4.899 -4.899 0.000) 6.928 5.930 ( 2.180 2.180 0.000) 3.083 7.382 ( 33.704 33.704 0.000) 47.665 8.412 ( 4.958 4.958 0.000) 7.011 9.251 ( 9.429 9.429 0.000) 13.335 9.718 ( 7.552 7.552 0.000) 10.681 10.182 ( 4.460 4.460 0.000) 6.308 10.185 ( 3.326 3.326 0.000) 4.704 11.086 ( 13.418 13.418 0.000) 18.976 11.186 ( 6.249 6.249 0.000) 8.838 12.424 ( 3.555 3.555 0.000) 5.028 13.042 ( -8.877 -8.877 0.000) 12.554 15.026 ( 15.574 15.574 0.000) 22.025 15.881 ( 5.897 5.897 0.000) 8.340 18.319 ( 26.698 26.698 0.000) 37.756 20.153 ( 2.768 2.768 0.000) 3.915 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -15.409 -15.409 0.000) 21.791 2.256 ( 3.952 3.952 0.000) 5.588 2.784 ( 3.632 3.632 0.000) 5.136 3.112 ( -20.088 -20.088 0.000) 28.408 4.141 ( 1.432 1.432 0.000) 2.025 4.349 ( 8.827 8.827 0.000) 12.483 4.506 ( -5.303 -5.303 0.000) 7.499 4.901 ( 6.464 6.464 0.000) 9.141 5.599 ( -3.513 -3.513 0.000) 4.968 5.928 ( -2.183 -2.183 0.000) 3.088 8.539 ( 21.641 21.641 0.000) 30.605 8.764 ( 11.687 11.687 0.000) 16.528 9.461 ( 2.042 2.042 0.000) 2.888 10.112 ( 8.834 8.834 0.000) 12.494 10.197 ( -3.842 -3.842 0.000) 5.434 10.276 ( 2.043 2.043 0.000) 2.889 11.609 ( 11.490 11.490 0.000) 16.249 11.648 ( 13.314 13.314 0.000) 18.829 12.523 ( 0.744 0.744 0.000) 1.052 12.681 ( -8.190 -8.190 0.000) 11.582 15.662 ( 13.529 13.529 0.000) 19.133 16.091 ( 3.961 3.961 0.000) 5.601 19.302 ( 20.195 20.195 0.000) 28.560 20.293 ( 2.776 2.776 0.000) 3.926 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 8.292 8.292 0.000) 11.726 1.821 ( -21.921 -21.921 0.000) 31.001 2.761 ( 1.728 1.728 0.000) 2.444 2.839 ( -0.780 -0.780 0.000) 1.103 4.174 ( 1.255 1.255 0.000) 1.775 4.290 ( -4.349 -4.349 0.000) 6.150 4.711 ( 8.152 8.152 0.000) 11.528 4.974 ( -3.399 -3.399 0.000) 4.807 5.583 ( 3.184 3.184 0.000) 4.503 5.773 ( -4.813 -4.813 0.000) 6.807 9.191 ( 10.212 10.212 0.000) 14.442 9.326 ( 14.361 14.361 0.000) 20.309 9.449 ( -2.823 -2.823 0.000) 3.993 9.876 ( -11.159 -11.159 0.000) 15.781 10.358 ( 2.793 2.793 0.000) 3.950 10.367 ( 1.749 1.749 0.000) 2.474 12.031 ( 8.825 8.825 0.000) 12.480 12.154 ( 10.118 10.118 0.000) 14.308 12.361 ( -7.417 -7.417 0.000) 10.490 12.455 ( -4.285 -4.285 0.000) 6.060 16.076 ( 6.107 6.107 0.000) 8.637 16.187 ( 0.282 0.282 0.000) 0.398 19.977 ( 12.027 12.027 0.000) 17.008 20.296 ( -3.400 -3.400 0.000) 4.808 ======================= Grid point 11 (7/126) ======================= q-point: (-0.19 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -0.000 -25.008 3.442) 25.243 1.503 ( 0.000 -27.207 -9.641) 28.865 2.308 ( 0.000 -33.706 -22.181) 40.349 3.463 ( 0.000 -12.053 -0.904) 12.087 3.862 ( -0.000 -6.055 3.591) 7.040 4.095 ( -0.000 -12.269 2.180) 12.461 4.206 ( 0.000 -14.839 -11.296) 18.650 4.338 ( -0.000 -43.560 1.608) 43.589 4.817 ( -0.000 -2.436 0.717) 2.539 5.495 ( -0.000 -11.743 10.347) 15.651 6.077 ( 0.000 -1.702 -0.817) 1.888 7.381 ( -0.000 -26.194 44.373) 51.527 9.328 ( 0.000 1.715 -26.576) 26.631 9.369 ( -0.000 -4.536 3.977) 6.033 9.526 ( -0.000 6.431 3.884) 7.513 9.966 ( 0.000 -7.873 -3.748) 8.720 10.538 ( 0.000 11.741 -42.121) 43.727 11.424 ( -0.000 11.537 21.279) 24.205 12.161 ( -0.000 -2.989 1.728) 3.453 13.823 ( 0.000 11.092 -12.286) 16.553 13.875 ( -0.000 5.095 3.102) 5.965 15.284 ( 0.000 3.744 -2.256) 4.371 16.592 ( -0.000 -45.880 -2.462) 45.946 19.814 ( -0.000 -19.070 42.409) 46.499 ======================= Grid point 12 (8/126) ======================= q-point: (-0.19 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 18.038 -18.038 -6.109) 26.230 0.981 ( 14.355 -14.355 -21.103) 29.282 1.952 ( 34.336 -34.336 -15.399) 50.941 3.100 ( -2.743 2.743 -3.447) 5.189 3.808 ( -0.298 0.298 -0.412) 0.589 3.842 ( 8.534 -8.534 -0.715) 12.090 3.974 ( 18.942 -18.942 -3.901) 27.070 4.153 ( 21.251 -21.251 0.233) 30.054 4.707 ( -1.602 1.602 -0.746) 2.385 5.357 ( 12.145 -12.145 11.191) 20.499 6.066 ( -0.425 0.425 4.307) 4.349 7.050 ( 21.808 -21.808 43.984) 53.719 9.221 ( -3.763 3.763 -8.630) 10.139 9.409 ( 6.354 -6.354 6.697) 11.207 9.692 ( -4.844 4.844 -7.720) 10.321 9.856 ( 3.264 -3.264 -5.965) 7.543 10.822 ( -23.589 23.589 -67.421) 75.223 11.571 ( -13.235 13.235 26.436) 32.391 12.134 ( 0.849 -0.849 -0.683) 1.382 13.780 ( -6.758 6.758 -6.603) 11.616 14.252 ( 3.621 -3.621 -7.948) 9.455 15.382 ( 3.682 -3.682 3.753) 6.419 15.990 ( 25.124 -25.124 -4.429) 35.806 19.402 ( 27.379 -27.379 65.430) 76.029 ======================= Grid point 14 (9/126) ======================= q-point: (-0.19 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 18.498 4.194 2.021) 19.075 2.027 ( 23.360 1.743 -10.627) 25.723 3.049 ( 14.516 11.325 -8.579) 20.311 3.437 ( 13.609 -20.313 -7.136) 25.470 3.941 ( 6.728 -2.160 1.392) 7.202 4.334 ( 12.233 1.739 4.517) 13.156 4.567 ( 11.882 -2.550 -4.629) 13.004 4.681 ( 4.358 -12.384 1.012) 13.168 5.516 ( 10.821 16.409 16.455) 25.634 5.809 ( 16.248 12.041 -0.466) 20.229 6.256 ( 17.760 10.335 -16.182) 26.155 7.905 ( 14.048 6.761 30.082) 33.882 9.239 ( 7.800 -3.518 -18.408) 20.300 9.418 ( -6.918 3.956 4.838) 9.322 9.713 ( 6.974 11.499 2.883) 13.754 10.108 ( 4.439 -1.119 -4.044) 6.108 10.542 ( -1.375 12.607 -11.339) 17.012 11.263 ( 6.398 -6.759 9.536) 13.325 12.258 ( 4.336 1.533 3.859) 6.004 13.453 ( -9.958 -6.705 -7.998) 14.425 14.081 ( -6.790 24.265 -0.198) 25.198 15.352 ( -3.481 13.103 -0.356) 13.562 17.613 ( 41.800 7.534 -3.791) 42.642 20.013 ( 6.115 -2.315 18.301) 19.434 ======================= Grid point 15 (10/126) ======================= q-point: (-0.19 -0.01 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 10.910 5.067 -4.899) 12.989 2.476 ( 16.840 -5.106 -14.291) 22.669 2.913 ( 7.680 -26.043 2.994) 27.316 3.627 ( 3.501 7.764 -1.143) 8.593 4.026 ( -3.663 -11.248 1.708) 11.952 4.279 ( 3.365 -6.239 -5.867) 9.201 4.517 ( 2.026 -0.414 10.412) 10.616 4.857 ( 11.845 -2.980 -3.399) 12.678 5.601 ( -6.681 3.492 7.779) 10.833 6.073 ( 3.979 -2.093 -7.735) 8.947 7.421 ( 26.906 33.044 -10.158) 43.806 8.248 ( 7.526 7.566 13.250) 17.013 9.321 ( -3.119 3.216 0.239) 4.487 9.585 ( 5.668 13.085 -3.898) 14.783 10.046 ( -0.455 8.777 5.619) 10.431 10.126 ( 4.097 0.538 4.845) 6.367 10.924 ( 5.924 16.860 -3.539) 18.217 11.437 ( 15.835 -0.281 1.204) 15.883 12.363 ( 0.540 2.071 3.741) 4.310 13.118 ( -7.847 -7.010 -7.414) 12.872 14.623 ( -1.032 34.433 -0.307) 34.450 15.624 ( -1.990 16.899 0.697) 17.030 18.570 ( 29.247 12.319 -3.359) 31.913 20.082 ( 2.299 1.263 7.571) 8.012 ======================= Grid point 16 (11/126) ======================= q-point: (-0.19 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 9.942 -36.351 -4.437) 37.946 2.442 ( 4.662 0.068 -11.916) 12.795 2.890 ( 1.356 -0.643 -5.327) 5.534 3.330 ( -5.998 -25.888 -2.032) 26.651 3.812 ( -1.625 6.418 13.212) 14.778 4.332 ( -5.739 -1.084 2.653) 6.414 4.558 ( 5.563 2.882 -2.795) 6.860 4.991 ( 4.556 -0.898 1.323) 4.828 5.525 ( -5.155 2.951 -0.550) 5.966 6.018 ( -2.806 -3.800 -9.743) 10.828 8.365 ( 4.085 23.485 -2.449) 23.964 8.697 ( 14.866 15.348 5.281) 22.010 9.323 ( -9.825 9.723 -3.590) 14.281 9.876 ( -4.207 6.738 -1.856) 8.157 10.124 ( 4.954 4.105 13.449) 14.908 10.336 ( 6.265 3.233 3.282) 7.777 11.388 ( 2.117 17.958 -3.389) 18.397 11.847 ( 16.516 5.887 1.197) 17.574 12.298 ( -10.921 1.827 0.169) 11.074 12.878 ( -0.230 -8.095 -4.119) 9.086 15.352 ( 2.129 30.996 -0.177) 31.070 15.914 ( -1.325 13.063 0.368) 13.136 19.314 ( 13.621 15.993 -1.819) 21.086 20.143 ( -4.378 5.630 2.689) 7.622 ======================= Grid point 17 (12/126) ======================= q-point: (-0.19 -0.01 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 17.887 -22.377 1.427) 28.683 2.176 ( -0.297 -26.966 -8.694) 28.335 2.761 ( -3.592 3.687 -3.306) 6.118 3.114 ( 4.994 -5.064 -16.759) 18.206 3.888 ( -4.439 6.920 15.212) 17.292 4.154 ( -4.753 -1.960 7.886) 9.414 4.760 ( 4.665 4.892 -2.696) 7.277 4.966 ( -3.245 -2.519 0.766) 4.179 5.576 ( 0.065 6.452 -4.747) 8.010 5.834 ( -6.094 -3.383 -10.509) 12.610 8.764 ( -7.227 19.529 7.064) 21.989 9.153 ( -8.929 13.088 -0.478) 15.851 9.411 ( 4.033 11.124 -4.951) 12.827 9.747 ( -8.757 -3.341 1.600) 9.508 10.322 ( 4.618 1.582 8.430) 9.742 10.479 ( 3.915 -0.311 3.099) 5.002 11.739 ( -3.875 17.766 -2.165) 18.313 12.052 ( -15.551 3.141 -3.241) 16.193 12.289 ( 11.301 5.877 3.289) 13.156 12.706 ( 1.655 -10.671 -3.148) 11.248 15.884 ( -0.950 17.117 0.632) 17.155 16.064 ( -4.715 6.364 -0.822) 7.963 19.790 ( -1.627 17.117 1.486) 17.258 20.103 ( -10.693 5.875 -1.844) 12.339 ======================= Grid point 22 (13/126) ======================= q-point: (-0.38 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( -0.000 -11.846 6.320) 13.426 2.494 ( 0.000 -12.388 -4.783) 13.279 3.746 ( 0.000 -13.305 -29.321) 32.198 3.950 ( 0.000 -8.624 -0.947) 8.676 4.075 ( -0.000 -6.864 3.834) 7.862 4.553 ( -0.000 -9.345 1.232) 9.426 4.796 ( -0.000 -0.881 19.916) 19.936 4.872 ( -0.000 -0.364 1.090) 1.149 5.232 ( 0.000 -8.438 -1.754) 8.618 6.025 ( -0.000 -16.521 -0.833) 16.542 6.865 ( 0.000 -25.255 -9.438) 26.961 7.620 ( -0.000 -18.003 22.395) 28.734 9.053 ( -0.000 11.015 6.402) 12.740 9.534 ( -0.000 -5.325 2.373) 5.830 9.642 ( 0.000 5.027 -2.704) 5.708 10.386 ( 0.000 -7.312 -2.179) 7.629 10.401 ( 0.000 2.062 -4.757) 5.184 11.532 ( 0.000 -8.820 -9.777) 13.168 12.220 ( -0.000 -4.165 7.119) 8.247 13.480 ( 0.000 12.372 -6.351) 13.907 13.584 ( -0.000 4.647 2.472) 5.264 15.152 ( 0.000 3.823 -1.731) 4.196 18.438 ( 0.000 -31.865 -5.543) 32.344 19.857 ( -0.000 -8.938 14.132) 16.722 ======================= Grid point 23 (14/126) ======================= q-point: (-0.38 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 13.172 -15.592 2.214) 20.531 2.230 ( 4.892 -18.746 -10.646) 22.106 3.260 ( -15.592 -15.210 -11.322) 24.549 3.634 ( -8.328 -14.041 -11.359) 19.888 3.978 ( 8.099 -6.913 -5.877) 12.162 4.184 ( -3.609 -8.864 11.198) 14.731 4.559 ( -14.121 -4.563 4.561) 15.525 4.697 ( -3.668 -10.928 -0.672) 11.546 5.271 ( 15.715 -5.722 7.625) 18.381 5.807 ( 12.855 -19.448 1.151) 23.341 6.480 ( 13.885 -26.088 -5.013) 29.976 7.296 ( 12.149 -23.568 29.463) 39.638 9.253 ( 0.947 1.824 7.463) 7.741 9.454 ( 5.449 -2.367 1.736) 6.189 9.771 ( 4.627 -0.892 -9.165) 10.305 10.174 ( -3.303 -1.699 -3.018) 4.786 10.614 ( 5.754 3.368 4.913) 8.282 11.364 ( -1.766 -4.593 -21.377) 21.936 12.150 ( 0.868 -2.926 6.433) 7.120 13.588 ( -5.647 8.863 -4.301) 11.355 14.090 ( 24.986 9.025 -0.640) 26.574 15.361 ( 9.988 2.699 -0.510) 10.359 17.714 ( 8.014 -41.885 -6.153) 43.086 19.571 ( 1.592 -18.769 24.358) 30.791 ======================= Grid point 24 (15/126) ======================= q-point: (-0.38 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 17.413 -17.413 2.478) 24.750 1.991 ( 12.716 -12.716 -22.979) 29.179 2.817 ( -4.372 4.372 -4.739) 7.790 3.387 ( 7.934 -7.934 -10.857) 15.613 4.049 ( 4.597 -4.597 13.848) 15.298 4.053 ( 11.198 -11.198 -7.885) 17.690 4.309 ( -6.163 6.163 5.150) 10.124 4.487 ( 5.567 -5.567 -5.054) 9.355 5.442 ( 15.152 -15.152 6.047) 22.265 5.689 ( 9.563 -9.563 4.924) 14.392 6.358 ( 24.844 -24.844 -4.552) 35.429 7.176 ( 20.873 -20.873 30.777) 42.645 9.237 ( 1.963 -1.963 2.484) 3.726 9.547 ( 7.709 -7.709 9.960) 14.767 9.787 ( -0.755 0.755 -15.570) 15.606 10.142 ( 1.947 -1.947 -2.265) 3.566 10.715 ( -1.204 1.204 14.546) 14.645 11.297 ( -1.038 1.038 -29.470) 29.506 12.131 ( 1.331 -1.331 4.882) 5.232 13.622 ( -7.301 7.301 -4.859) 11.411 14.591 ( 8.135 -8.135 -5.188) 12.621 15.496 ( 6.573 -6.573 6.402) 11.286 17.294 ( 29.183 -29.183 -8.038) 42.047 19.330 ( 15.421 -15.421 29.681) 36.832 ======================= Grid point 27 (16/126) ======================= q-point: (-0.38 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 3.552 9.922 2.644) 10.865 2.752 ( 5.324 6.217 -0.833) 8.227 3.757 ( 8.760 -18.426 -14.851) 25.235 4.006 ( 2.338 -16.547 -2.418) 16.885 4.149 ( -1.213 -2.836 -3.293) 4.512 4.450 ( 5.602 -6.149 4.441) 9.430 4.640 ( -0.143 -16.161 -0.519) 16.170 4.846 ( -4.594 3.955 15.416) 16.565 5.405 ( 2.682 2.088 -2.508) 4.224 6.303 ( 3.120 2.206 -3.989) 5.523 7.515 ( 11.154 20.771 -14.610) 27.736 7.967 ( 7.769 7.529 15.388) 18.811 8.914 ( -10.367 8.868 -0.319) 13.646 9.586 ( 2.331 4.375 4.802) 6.902 9.685 ( -2.535 6.135 1.663) 6.844 10.254 ( 3.510 -6.909 -0.405) 7.760 10.749 ( 2.811 14.936 -1.814) 15.306 11.710 ( 8.327 0.117 -0.477) 8.342 12.261 ( -1.030 -0.903 3.194) 3.475 13.242 ( -3.777 -3.952 -4.587) 7.136 13.840 ( -2.569 29.518 0.432) 29.633 15.248 ( -1.091 13.340 -0.320) 13.388 18.956 ( 12.988 4.056 -3.421) 14.030 19.947 ( 0.185 0.103 5.447) 5.451 ======================= Grid point 28 (17/126) ======================= q-point: ( 0.62 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( -3.802 14.551 -4.728) 15.765 2.878 ( -1.874 -5.258 6.298) 8.416 3.288 ( 1.658 -27.914 0.188) 27.964 3.557 ( -2.725 -19.292 -2.465) 19.639 3.982 ( 0.873 -10.103 -12.667) 16.226 4.156 ( -5.964 -13.028 8.570) 16.696 4.693 ( 3.394 4.497 -6.548) 8.638 4.816 ( -5.312 5.060 9.716) 12.174 5.445 ( -0.732 2.166 -2.202) 3.174 6.244 ( -5.279 -4.007 -8.724) 10.955 7.929 ( -11.854 21.217 -10.815) 26.601 8.280 ( -8.885 19.250 12.362) 24.542 9.040 ( 0.854 13.671 -10.923) 17.520 9.698 ( -4.306 3.755 2.939) 6.425 9.872 ( 6.552 9.549 5.476) 12.810 10.237 ( 0.888 0.090 7.394) 7.448 11.070 ( -4.237 16.385 -2.359) 17.088 11.881 ( 1.896 3.668 10.096) 10.908 12.149 ( -4.248 -0.882 -5.889) 7.315 13.144 ( 4.156 -6.954 -2.443) 8.461 14.597 ( 1.041 40.141 -0.051) 40.155 15.578 ( 0.230 16.470 -0.301) 16.474 19.142 ( -8.341 9.821 1.313) 12.952 19.897 ( -7.318 3.077 -2.627) 8.362 ======================= Grid point 29 (18/126) ======================= q-point: ( 0.62 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 5.723 -28.368 8.887) 30.273 2.538 ( -9.759 13.972 -7.710) 18.705 3.114 ( -4.556 -2.866 17.352) 18.168 3.165 ( 7.315 -13.574 -13.588) 20.552 3.828 ( 3.009 -6.777 -17.282) 18.806 3.884 ( -6.027 -1.133 8.634) 10.590 4.720 ( -3.539 2.518 4.491) 6.248 4.873 ( -2.476 4.377 0.043) 5.029 5.548 ( 1.684 5.956 -4.468) 7.634 6.000 ( -8.633 -2.678 -11.919) 14.959 8.042 ( -15.837 18.366 -2.571) 24.387 8.367 ( -25.138 25.914 2.145) 36.167 9.381 ( 2.713 11.152 -6.007) 12.954 9.636 ( -5.524 0.189 -4.667) 7.234 10.154 ( 3.221 5.095 8.186) 10.166 10.265 ( -3.221 4.287 11.914) 13.065 11.247 ( -11.610 16.407 -1.731) 20.174 11.811 ( -7.724 1.430 3.286) 8.515 12.211 ( -0.050 5.538 -0.119) 5.540 13.095 ( 8.211 -9.952 -2.006) 13.057 15.331 ( -3.444 26.971 2.190) 27.278 15.824 ( -4.946 9.844 -3.197) 11.471 19.092 ( -21.385 18.001 6.161) 28.623 19.814 ( -12.027 9.392 -9.709) 18.087 ======================= Grid point 33 (19/126) ======================= q-point: ( 0.43 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 0.000 3.687 -5.792) 6.866 2.678 ( -0.000 5.131 1.675) 5.398 3.962 ( -0.000 7.207 29.419) 30.288 4.079 ( -0.000 3.459 0.416) 3.484 4.193 ( 0.000 4.626 -2.375) 5.200 4.696 ( 0.000 4.072 -0.566) 4.111 4.724 ( 0.000 -6.548 -25.165) 26.003 4.860 ( 0.000 -1.302 -0.361) 1.351 5.371 ( -0.000 4.313 3.427) 5.509 6.244 ( -0.000 4.715 2.731) 5.448 7.286 ( -0.000 11.057 16.015) 19.461 7.882 ( 0.000 7.361 -16.043) 17.651 8.816 ( -0.000 -10.986 0.432) 10.995 9.548 ( 0.000 -1.779 -6.234) 6.483 9.609 ( 0.000 1.571 -0.584) 1.676 10.419 ( -0.000 2.344 3.433) 4.157 10.502 ( -0.000 3.402 0.435) 3.430 11.714 ( 0.000 8.000 -0.637) 8.026 12.273 ( 0.000 -0.253 -3.043) 3.053 13.287 ( -0.000 -4.895 5.024) 7.014 13.508 ( 0.000 -2.399 -0.755) 2.515 15.098 ( -0.000 -1.109 0.568) 1.246 18.915 ( -0.000 13.118 3.556) 13.591 19.949 ( 0.000 0.149 -5.745) 5.747 ======================= Grid point 34 (20/126) ======================= q-point: (-0.57 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 10.123 -4.596 -1.949) 11.287 2.785 ( 6.500 -2.065 -2.449) 7.247 3.866 ( -11.689 -0.702 12.673) 17.255 3.997 ( -29.512 -0.710 -1.610) 29.564 4.087 ( -1.875 -4.536 3.593) 6.083 4.530 ( -10.050 0.175 -4.812) 11.144 4.623 ( -5.364 -0.679 5.085) 7.422 4.723 ( 2.253 -6.034 -11.243) 12.957 5.416 ( 1.280 -1.897 1.709) 2.856 6.278 ( 1.400 -5.498 6.906) 8.938 7.458 ( 20.530 -14.637 16.233) 29.988 7.976 ( 10.264 -11.424 -12.971) 20.102 8.797 ( 8.830 2.395 11.033) 14.333 9.616 ( 3.124 -2.787 -3.848) 5.686 9.693 ( 6.945 5.807 -6.007) 10.865 10.304 ( -6.227 1.003 -4.128) 7.538 10.752 ( 13.986 -2.556 1.389) 14.285 11.844 ( 0.212 4.026 -12.364) 13.005 12.175 ( -1.257 -6.340 5.347) 8.389 13.259 ( -4.111 5.191 2.936) 7.243 13.829 ( 29.971 1.612 0.642) 30.021 15.255 ( 12.852 1.728 -0.362) 12.973 18.998 ( 4.202 -9.162 -0.588) 10.096 19.867 ( 0.217 -7.855 2.177) 8.154 ======================= Grid point 35 (21/126) ======================= q-point: (-0.57 -0.03 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 15.731 -10.149 4.431) 19.238 2.802 ( -1.302 -5.086 -8.770) 10.221 3.168 ( -23.923 -9.857 -14.972) 29.894 3.604 ( -18.550 4.242 17.531) 25.874 3.916 ( -1.747 -7.776 0.612) 7.993 4.075 ( -17.984 -0.840 5.897) 18.945 4.633 ( 6.043 -7.209 -9.920) 13.671 4.774 ( 4.856 -0.673 4.196) 6.453 5.423 ( 5.407 -1.088 3.408) 6.483 6.068 ( -3.006 -11.318 11.498) 16.411 7.576 ( 27.235 -21.514 9.414) 35.961 7.866 ( 20.344 -27.201 -3.836) 34.183 9.143 ( 10.993 5.899 8.718) 15.220 9.589 ( 3.726 -6.018 3.021) 7.696 10.002 ( 8.583 5.102 -8.450) 13.081 10.228 ( -0.994 -1.368 -11.269) 11.395 10.923 ( 14.360 -9.261 1.956) 17.199 11.807 ( -0.834 -6.767 -9.182) 11.437 12.119 ( 2.926 0.347 1.024) 3.119 13.283 ( -7.950 8.646 2.398) 11.988 14.641 ( 37.270 3.063 -0.465) 37.398 15.579 ( 13.271 -0.714 1.310) 13.355 18.772 ( 12.202 -25.862 -5.599) 29.139 19.662 ( 4.836 -15.448 10.640) 19.371 ======================= Grid point 36 (22/126) ======================= q-point: (-0.57 -0.03 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 14.417 -14.417 8.320) 22.021 2.547 ( -14.757 14.757 -12.344) 24.247 2.918 ( 10.320 -10.320 -21.993) 26.395 3.419 ( -13.067 13.067 20.929) 27.919 3.772 ( 4.061 -4.061 -8.502) 10.260 3.906 ( -4.951 4.951 16.894) 18.288 4.627 ( 5.622 -5.622 -6.077) 10.007 4.796 ( 4.532 -4.532 -2.418) 6.850 5.562 ( 2.356 -2.356 5.912) 6.786 5.826 ( 5.968 -5.968 14.037) 16.379 7.667 ( 20.392 -20.392 6.638) 29.592 7.761 ( 31.607 -31.607 -0.803) 44.706 9.354 ( 5.525 -5.525 1.623) 7.980 9.543 ( 3.231 -3.231 11.649) 12.513 10.178 ( 4.217 -4.217 -13.858) 15.087 10.186 ( 0.297 -0.297 -9.629) 9.638 10.975 ( 13.494 -13.494 1.279) 19.126 11.700 ( 2.925 -2.925 -2.141) 4.658 12.174 ( 2.537 -2.537 -5.063) 6.205 13.288 ( -9.700 9.700 2.488) 13.942 15.172 ( 13.776 -13.776 -4.746) 20.053 15.679 ( 8.234 -8.234 6.266) 13.223 18.596 ( 24.426 -24.426 -8.432) 35.558 19.527 ( 14.517 -14.517 15.019) 25.438 ======================= Grid point 40 (23/126) ======================= q-point: ( 0.43 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -10.989 10.799 -3.002) 15.697 2.562 ( -12.799 5.694 4.964) 14.862 3.539 ( -11.915 -20.315 12.198) 26.523 3.882 ( -9.276 -11.674 8.655) 17.241 4.112 ( -4.921 5.702 7.522) 10.645 4.332 ( -5.792 -8.721 -11.532) 15.575 4.620 ( -1.904 -17.487 -2.394) 17.753 4.868 ( -3.660 0.699 -9.503) 10.208 5.336 ( -2.956 7.266 -2.010) 8.098 6.146 ( -12.060 5.791 0.886) 13.408 7.070 ( -27.922 20.362 9.433) 35.822 7.720 ( -16.457 8.659 -19.922) 27.253 9.125 ( 9.146 6.360 -6.675) 12.987 9.526 ( -3.841 1.915 1.528) 4.555 9.762 ( 3.210 8.744 -1.217) 9.394 10.187 ( -1.846 -8.107 3.478) 9.012 10.655 ( -5.125 13.457 1.310) 14.459 11.521 ( -9.201 -0.494 10.758) 14.165 12.225 ( -3.606 0.575 -7.288) 8.152 13.390 ( 9.360 -5.358 5.281) 12.008 13.931 ( 6.129 28.252 -0.882) 28.923 15.295 ( 3.120 12.620 0.811) 13.026 18.488 ( -31.033 4.981 5.563) 31.919 19.855 ( -8.850 0.150 -13.342) 16.011 ======================= Grid point 41 (24/126) ======================= q-point: ( 0.43 -0.03 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -12.014 17.888 2.198) 21.659 2.341 ( -18.841 5.314 15.182) 24.773 2.796 ( -2.561 -22.798 4.479) 23.375 3.564 ( -8.257 0.686 7.577) 11.227 4.080 ( 3.920 -12.713 -14.627) 19.772 4.202 ( -4.313 7.554 1.615) 8.848 4.305 ( -5.734 0.538 0.887) 5.827 4.668 ( -10.749 0.020 3.150) 11.201 5.543 ( 1.512 10.384 -7.454) 12.871 5.943 ( -13.051 1.601 -2.761) 13.436 6.993 ( -32.821 31.939 8.040) 46.497 7.594 ( -18.750 15.276 -23.304) 33.586 9.291 ( -2.314 3.036 -2.459) 4.541 9.627 ( -0.024 10.378 -3.141) 10.843 9.856 ( -7.500 2.643 6.763) 10.439 10.118 ( 4.271 -1.597 -1.025) 4.674 10.776 ( -6.871 9.747 -5.073) 12.960 11.364 ( -6.726 2.459 20.339) 21.563 12.184 ( -3.408 2.528 -7.360) 8.496 13.446 ( 9.316 -8.019 5.175) 13.338 14.659 ( 0.109 26.302 2.472) 26.418 15.595 ( -2.352 11.101 -3.575) 11.897 17.983 ( -34.945 18.092 6.849) 39.942 19.648 ( -14.169 6.218 -19.725) 25.070 ======================= Grid point 44 (25/126) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.000 20.793 -8.579) 22.493 2.022 ( -0.000 22.162 5.727) 22.890 2.851 ( -0.000 19.284 24.728) 31.358 3.715 ( 0.000 11.758 0.755) 11.782 4.024 ( 0.000 8.679 -7.417) 11.417 4.357 ( 0.000 12.136 -1.524) 12.231 4.559 ( -0.000 18.170 10.692) 21.082 4.865 ( 0.000 1.930 -0.688) 2.049 5.184 ( 0.000 32.183 -12.578) 34.554 5.680 ( 0.000 8.594 -5.349) 10.123 6.190 ( -0.000 10.179 13.678) 17.050 7.827 ( 0.000 16.232 -33.779) 37.476 9.284 ( -0.000 -2.768 18.112) 18.323 9.473 ( 0.000 5.183 -2.649) 5.820 9.483 ( 0.000 1.814 -2.063) 2.747 10.154 ( -0.000 9.837 2.415) 10.129 10.374 ( -0.000 -7.024 16.517) 17.948 11.345 ( 0.000 4.237 -11.760) 12.500 12.242 ( 0.000 4.476 -3.587) 5.736 13.574 ( -0.000 -12.789 9.975) 16.219 13.754 ( 0.000 -6.318 -2.395) 6.756 15.200 ( -0.000 -4.158 1.749) 4.511 17.538 ( -0.000 43.433 3.669) 43.588 20.046 ( 0.000 5.903 -20.480) 21.314 ======================= Grid point 45 (26/126) ======================= q-point: ( 0.24 -0.04 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 1.658 12.637 -6.009) 14.091 2.447 ( 2.913 16.718 8.223) 18.858 3.274 ( 5.895 7.790 12.103) 15.554 3.708 ( -21.932 11.887 6.711) 25.833 4.079 ( -4.120 5.766 -2.409) 7.485 4.517 ( -0.841 5.550 -7.374) 9.267 4.649 ( -18.526 -0.131 -0.565) 18.536 4.915 ( -1.862 12.891 4.363) 13.736 5.514 ( 4.735 -5.056 -15.151) 16.660 6.077 ( 3.107 7.417 5.722) 9.870 6.783 ( 24.772 27.386 15.828) 40.177 8.117 ( 4.849 6.962 -16.762) 18.787 9.224 ( 7.033 -12.408 -3.775) 14.754 9.445 ( -1.717 10.193 5.533) 11.724 9.821 ( 11.863 2.687 -3.395) 12.628 10.156 ( -3.834 2.457 0.836) 4.630 10.589 ( 14.920 5.170 4.657) 16.463 11.494 ( -3.918 14.184 -6.128) 15.941 12.334 ( 0.834 2.081 -3.580) 4.224 13.241 ( -4.883 -9.566 8.467) 13.676 13.945 ( 27.398 -5.966 -0.521) 28.045 15.282 ( 13.975 -2.919 0.497) 14.285 18.391 ( 5.182 31.711 3.772) 32.352 20.090 ( -1.381 1.225 -9.382) 9.562 ======================= Grid point 46 (27/126) ======================= q-point: ( 0.24 -0.04 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 4.106 4.901 1.568) 6.583 2.769 ( -4.106 10.806 15.659) 19.464 3.066 ( -30.702 6.643 -5.997) 31.979 3.658 ( 2.224 -0.045 6.378) 6.755 3.920 ( -21.655 -5.968 -7.483) 23.676 4.327 ( -2.314 -0.582 7.765) 8.124 4.540 ( -0.795 1.595 -7.365) 7.577 5.042 ( -3.455 4.876 -2.605) 6.519 5.462 ( 3.074 -5.887 -3.445) 7.482 6.096 ( -3.463 -1.933 11.748) 12.399 7.810 ( 29.254 8.470 8.100) 31.514 8.420 ( 10.973 9.934 -8.369) 17.003 9.101 ( 11.332 -16.257 1.716) 19.891 9.710 ( 7.490 3.304 3.539) 8.918 10.017 ( 6.793 1.421 -14.012) 15.636 10.263 ( 2.694 6.649 -3.149) 7.835 11.018 ( 17.220 2.196 4.300) 17.884 11.778 ( 0.442 16.566 -4.859) 17.269 12.284 ( -0.261 -8.512 -0.399) 8.526 13.017 ( -5.381 -1.431 6.207) 8.338 14.598 ( 39.342 -0.997 0.007) 39.355 15.587 ( 17.524 -1.305 -0.110) 17.573 19.037 ( 10.274 14.646 2.453) 18.058 20.061 ( 1.909 -4.763 -3.655) 6.300 ======================= Grid point 47 (28/126) ======================= q-point: ( 0.24 -0.04 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( -23.843 6.340 1.551) 24.720 2.527 ( -11.963 5.578 9.355) 16.179 2.838 ( -9.906 -4.595 1.397) 11.009 3.311 ( -17.236 2.570 10.533) 20.363 3.735 ( 7.363 -5.642 -13.298) 16.213 4.190 ( -1.479 -7.604 -3.673) 8.573 4.668 ( 4.081 4.545 4.191) 7.408 5.005 ( -1.538 -2.949 -4.676) 5.738 5.456 ( 4.739 -1.328 3.402) 5.983 5.911 ( -3.977 -7.312 12.222) 14.787 8.314 ( 23.595 -8.011 -0.868) 24.933 8.835 ( 16.747 -11.589 -5.074) 20.989 9.140 ( 14.520 1.985 7.824) 16.613 9.757 ( 2.069 -7.029 0.624) 7.354 10.259 ( 4.845 6.950 -12.760) 15.316 10.444 ( 3.263 3.735 -5.368) 7.309 11.361 ( 18.183 -4.461 3.574) 19.060 12.013 ( 0.314 -15.216 4.165) 15.779 12.166 ( 4.958 13.351 -6.253) 15.554 12.902 ( -8.143 2.282 4.607) 9.630 15.375 ( 31.942 0.404 -0.368) 31.947 15.871 ( 12.113 -3.022 0.634) 12.500 19.433 ( 16.164 -2.578 -0.695) 16.383 19.963 ( 6.408 -12.668 1.226) 14.249 ======================= Grid point 48 (29/126) ======================= q-point: (-0.76 -0.04 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( -16.351 16.351 -5.438) 23.755 2.388 ( -17.879 17.879 15.030) 29.414 2.666 ( 4.617 -4.617 -2.232) 6.900 3.218 ( -5.424 5.424 18.577) 20.098 3.760 ( 7.616 -7.616 -16.224) 19.474 4.073 ( 3.053 -3.053 -5.413) 6.924 4.807 ( 1.216 -1.216 -1.553) 2.317 4.905 ( 1.092 -1.092 2.629) 3.049 5.562 ( 2.847 -2.847 3.504) 5.337 5.720 ( 3.119 -3.119 13.142) 13.863 8.505 ( 17.431 -17.431 -8.143) 25.961 8.805 ( 20.259 -20.259 5.480) 29.169 9.527 ( 2.375 -2.375 1.511) 3.683 9.549 ( 4.413 -4.413 1.594) 6.442 10.396 ( -1.949 1.949 -10.808) 11.154 10.522 ( 0.079 -0.079 -6.308) 6.309 11.564 ( 14.133 -14.133 -0.332) 19.990 11.782 ( 8.000 -8.000 8.755) 14.306 12.412 ( -0.459 0.459 -9.256) 9.279 12.799 ( -7.872 7.872 7.187) 13.251 15.785 ( 10.706 -10.706 -3.087) 15.452 15.922 ( 7.722 -7.722 3.584) 11.494 19.594 ( 15.987 -15.987 -6.248) 23.457 19.866 ( 11.524 -11.524 7.448) 17.919 ======================= Grid point 53 (30/126) ======================= q-point: ( 0.24 -0.04 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -19.624 10.874 3.923) 22.776 1.496 ( -26.956 2.734 12.896) 30.007 2.625 ( -27.230 22.882 9.363) 36.780 3.181 ( -9.535 -16.821 5.414) 20.079 3.830 ( -3.359 -0.152 0.305) 3.376 4.050 ( -12.975 1.246 1.793) 13.158 4.289 ( -13.409 6.688 2.135) 15.136 4.615 ( -6.106 -6.513 -5.774) 10.632 4.939 ( -32.687 32.112 0.974) 45.832 5.586 ( -9.599 7.164 -6.047) 13.417 6.075 ( -2.424 0.329 2.217) 3.301 7.526 ( -21.812 12.365 -40.939) 48.007 9.163 ( 0.559 -6.544 21.593) 22.570 9.551 ( 5.120 2.054 -2.603) 6.100 9.558 ( -6.034 8.889 -1.364) 10.830 9.974 ( -7.101 1.906 5.651) 9.273 10.589 ( 3.076 5.395 32.959) 33.539 11.298 ( 9.804 -10.684 -20.262) 24.916 12.177 ( -3.143 1.562 -2.420) 4.263 13.637 ( 7.669 -7.562 7.470) 13.107 14.212 ( 5.224 18.187 2.929) 19.147 15.408 ( 1.328 9.956 -1.030) 10.097 16.720 ( -41.853 13.191 3.671) 44.036 19.820 ( -13.366 1.105 -35.458) 37.910 ======================= Grid point 55 (31/126) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.000 29.841 -0.000) 29.841 0.731 ( 0.000 34.161 -0.000) 34.161 1.165 ( 0.000 51.319 -0.000) 51.319 3.231 ( 0.000 8.432 -0.000) 8.432 3.506 ( 0.000 32.756 -0.000) 32.756 3.757 ( 0.000 6.429 -0.000) 6.429 3.873 ( 0.000 4.226 -0.000) 4.226 3.908 ( 0.000 7.406 -0.000) 7.406 4.780 ( 0.000 1.615 -0.000) 1.615 5.457 ( 0.000 6.066 -0.000) 6.066 6.117 ( -0.000 -2.199 0.000) 2.199 7.958 ( 0.000 14.661 -0.000) 14.661 8.520 ( -0.000 -5.554 0.000) 5.554 9.349 ( 0.000 2.137 -0.000) 2.137 9.722 ( -0.000 -1.234 0.000) 1.234 9.786 ( 0.000 4.652 -0.000) 4.652 9.843 ( 0.000 9.095 -0.000) 9.095 12.065 ( -0.000 -18.557 0.000) 18.557 12.112 ( 0.000 2.250 -0.000) 2.250 13.815 ( -0.000 -4.472 0.000) 4.472 13.995 ( -0.000 -2.951 0.000) 2.951 15.321 ( -0.000 -2.052 0.000) 2.052 15.722 ( 0.000 33.180 -0.000) 33.180 20.341 ( -0.000 -1.294 0.000) 1.294 ======================= Grid point 56 (32/126) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -3.395 27.215 -0.000) 27.426 1.341 ( 10.199 24.858 -0.000) 26.869 2.534 ( 33.399 28.738 0.000) 44.061 3.128 ( -20.711 8.586 -0.000) 22.420 3.840 ( -4.919 4.811 -0.000) 6.880 3.996 ( 1.496 14.827 -0.000) 14.902 4.282 ( 10.511 11.775 -0.000) 15.784 4.678 ( -10.833 0.407 -0.000) 10.841 4.930 ( 39.462 42.513 -0.000) 58.005 5.662 ( 3.301 8.499 -0.000) 9.118 6.038 ( -1.505 -4.435 0.000) 4.684 8.378 ( -1.705 -4.123 0.000) 4.462 8.424 ( 6.513 22.256 -0.000) 23.189 9.556 ( 7.806 -0.935 0.000) 7.861 9.685 ( 3.732 3.224 0.000) 4.931 9.890 ( 0.343 7.285 -0.000) 7.293 10.229 ( 12.833 10.796 0.000) 16.771 11.536 ( -11.940 -13.500 0.000) 18.022 12.201 ( 2.078 4.072 -0.000) 4.572 13.539 ( -7.315 -7.486 0.000) 10.467 14.185 ( 17.418 -3.390 0.000) 17.744 15.418 ( 12.237 -2.509 0.000) 12.492 16.684 ( 12.382 41.945 -0.000) 43.735 20.220 ( -6.164 -1.003 -0.000) 6.245 ======================= Grid point 57 (33/126) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 4.291 17.976 -0.000) 18.481 1.957 ( 3.010 16.709 -0.000) 16.977 2.787 ( -21.841 4.392 -0.000) 22.278 3.547 ( 25.043 9.010 0.000) 26.615 3.922 ( 1.493 6.689 -0.000) 6.854 4.272 ( -13.859 -0.121 -0.000) 13.860 4.447 ( -2.430 12.308 -0.000) 12.545 4.617 ( 3.980 3.934 0.000) 5.596 5.872 ( -3.312 -6.175 0.000) 7.007 5.877 ( 2.488 5.220 -0.000) 5.783 6.620 ( 38.759 37.331 0.000) 53.813 8.340 ( 2.082 1.097 0.000) 2.354 9.047 ( 8.892 18.295 -0.000) 20.341 9.573 ( 5.968 -1.743 0.000) 6.217 10.024 ( 10.608 5.303 0.000) 11.860 10.095 ( 4.484 5.459 -0.000) 7.064 10.741 ( 17.177 7.348 0.000) 18.682 11.224 ( -7.077 6.268 -0.000) 9.454 12.349 ( 3.265 4.050 -0.000) 5.202 13.214 ( -7.441 -9.187 0.000) 11.822 14.605 ( 24.337 2.732 0.000) 24.490 15.670 ( 14.174 -0.754 0.000) 14.194 17.837 ( 18.288 35.958 -0.000) 40.342 20.135 ( -1.548 1.614 -0.000) 2.236 ======================= Grid point 58 (34/126) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -30.677 3.312 -0.000) 30.855 2.142 ( 5.490 10.401 -0.000) 11.761 2.712 ( 1.636 6.536 -0.000) 6.738 3.579 ( -22.119 -15.468 -0.000) 26.991 4.047 ( 7.272 1.522 0.000) 7.430 4.166 ( 7.620 6.728 0.000) 10.165 4.611 ( -4.016 -2.596 -0.000) 4.782 4.788 ( 3.178 12.127 -0.000) 12.536 5.669 ( -3.051 -6.343 0.000) 7.039 5.951 ( -0.315 -0.537 0.000) 0.622 7.993 ( 30.069 24.195 0.000) 38.595 8.546 ( 9.244 7.996 0.000) 12.222 9.382 ( 4.535 1.863 0.000) 4.903 9.854 ( 13.959 4.188 0.000) 14.574 10.236 ( 2.110 2.272 -0.000) 3.101 10.237 ( 2.228 2.490 -0.000) 3.341 11.251 ( 18.322 6.515 0.000) 19.446 11.495 ( 4.547 17.694 -0.000) 18.269 12.457 ( 3.483 -2.131 0.000) 4.083 12.875 ( -8.730 -5.776 -0.000) 10.468 15.257 ( 25.603 7.153 0.000) 26.583 15.937 ( 11.187 0.278 0.000) 11.190 18.875 ( 19.494 24.970 -0.000) 31.678 20.209 ( 4.090 1.401 0.000) 4.323 ======================= Grid point 59 (35/126) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -27.184 11.496 -0.000) 29.515 2.231 ( -12.226 -7.078 -0.000) 14.127 2.837 ( -13.191 -5.178 -0.000) 14.171 2.837 ( 0.859 1.363 -0.000) 1.612 4.136 ( 2.884 -1.333 0.000) 3.177 4.348 ( 0.687 -6.591 0.000) 6.626 4.564 ( 3.867 8.367 -0.000) 9.217 5.002 ( 0.316 2.241 -0.000) 2.263 5.535 ( 1.219 -2.182 0.000) 2.500 5.852 ( -2.865 -5.171 0.000) 5.911 8.829 ( 21.656 6.127 0.000) 22.506 9.060 ( 13.332 16.015 -0.000) 20.838 9.422 ( 4.544 -6.865 0.000) 8.232 9.987 ( 1.695 -10.867 0.000) 10.998 10.336 ( -0.827 8.284 -0.000) 8.325 10.342 ( 0.852 4.490 -0.000) 4.570 11.726 ( 17.479 2.384 0.000) 17.641 11.999 ( 6.962 16.963 -0.000) 18.337 12.347 ( 3.265 -14.169 0.000) 14.540 12.655 ( -10.005 1.768 -0.000) 10.160 15.846 ( 16.824 4.887 0.000) 17.519 16.120 ( 6.315 -0.898 0.000) 6.379 19.658 ( 17.535 12.846 0.000) 21.737 20.280 ( 4.147 -4.739 0.000) 6.297 ======================= Grid point 60 (36/126) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( -27.080 -4.654 -0.000) 27.477 1.499 ( 4.654 27.080 -0.000) 27.477 2.811 ( -1.109 -0.263 0.000) 1.140 2.811 ( 0.263 1.109 0.000) 1.140 4.197 ( 0.130 -3.569 0.000) 3.572 4.197 ( 3.569 -0.130 0.000) 3.572 4.865 ( -6.244 -6.507 0.000) 9.018 4.865 ( 6.507 6.244 0.000) 9.018 5.654 ( -2.963 -6.031 0.000) 6.720 5.654 ( 6.031 2.963 0.000) 6.720 9.262 ( 3.619 -13.650 0.000) 14.121 9.262 ( 13.650 -3.619 0.000) 14.121 9.618 ( -11.164 -12.034 0.000) 16.415 9.618 ( 12.034 11.164 0.000) 16.415 10.418 ( -2.840 2.786 0.000) 3.978 10.418 ( -2.786 2.840 0.000) 3.978 12.079 ( 1.944 -16.027 0.000) 16.145 12.079 ( 16.027 -1.944 0.000) 16.145 12.420 ( -12.278 -1.907 -0.000) 12.425 12.420 ( 1.907 12.278 -0.000) 12.425 16.127 ( 0.855 -6.281 0.000) 6.339 16.127 ( 6.281 -0.855 0.000) 6.339 20.128 ( -1.920 -12.115 0.000) 12.266 20.128 ( 12.115 1.920 0.000) 12.266 ======================= Grid point 67 (37/126) ======================= q-point: (-0.15 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 -19.931 -9.139) 21.926 0.928 ( 0.000 -26.371 -17.437) 31.615 1.472 ( 0.000 -44.265 -25.476) 51.073 3.241 ( 0.000 -8.384 -1.037) 8.448 3.513 ( -0.000 -32.000 -0.424) 32.002 3.793 ( 0.000 -0.916 -2.127) 2.316 3.881 ( -0.000 -7.565 2.673) 8.023 3.958 ( 0.000 -9.415 -8.596) 12.749 4.773 ( -0.000 -1.620 0.728) 1.776 5.164 ( -0.000 -21.384 16.397) 26.947 6.072 ( -0.000 0.412 5.356) 5.371 6.777 ( -0.000 -29.592 39.845) 49.632 9.294 ( -0.000 -2.566 4.931) 5.559 9.307 ( -0.000 -2.884 0.824) 2.999 9.722 ( 0.000 7.934 -8.087) 11.329 9.838 ( 0.000 -4.219 -4.712) 6.325 11.283 ( 0.000 76.461 -84.473) 113.938 11.731 ( -0.000 14.777 28.352) 31.972 12.138 ( 0.000 3.516 -6.924) 7.766 13.958 ( -0.000 2.805 3.528) 4.508 14.037 ( 0.000 9.408 -18.155) 20.448 15.347 ( 0.000 2.159 -2.566) 3.354 15.719 ( -0.000 -35.002 0.015) 35.002 18.957 ( -0.000 -78.887 85.731) 116.503 ======================= Grid point 70 (38/126) ======================= q-point: (-0.15 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 13.281 9.573 -10.192) 19.284 2.087 ( 20.011 1.869 -11.026) 22.924 2.782 ( 3.763 -19.958 0.756) 20.324 3.497 ( 9.372 11.863 1.512) 15.194 4.024 ( 4.154 9.214 -8.293) 13.074 4.276 ( -3.195 -16.840 1.525) 17.208 4.390 ( 10.555 2.392 5.646) 12.207 4.619 ( 9.042 0.673 -1.087) 9.132 5.715 ( -3.456 5.532 9.634) 11.635 5.939 ( 8.680 0.699 -2.089) 8.955 6.772 ( 33.590 34.052 -12.315) 49.391 8.069 ( 10.123 8.374 22.325) 25.904 9.223 ( 8.342 2.453 -10.983) 14.008 9.560 ( -1.157 8.507 -1.113) 8.657 9.917 ( 8.664 7.949 7.110) 13.741 10.141 ( 0.227 3.246 -0.866) 3.367 10.833 ( 1.630 14.742 -4.784) 15.584 11.136 ( 12.181 -3.570 2.448) 12.928 12.306 ( 3.946 3.035 4.374) 6.627 13.305 ( -9.273 -7.785 -7.708) 14.353 14.620 ( 1.991 24.799 -1.448) 24.921 15.651 ( 0.020 13.408 1.963) 13.551 17.876 ( 35.748 18.177 -3.845) 40.288 19.992 ( 5.621 1.021 13.658) 14.805 ======================= Grid point 71 (39/126) ======================= q-point: (-0.15 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 2.011 -29.496 -7.499) 30.501 2.297 ( 9.201 5.220 -14.346) 17.824 2.781 ( 7.770 4.338 -5.254) 10.334 3.555 ( -14.318 -23.837 2.760) 27.944 3.796 ( 3.148 5.746 13.105) 14.652 4.382 ( 2.829 7.048 -10.351) 12.838 4.485 ( -0.252 -2.480 10.024) 10.329 4.832 ( 9.818 1.607 -2.696) 10.308 5.647 ( -5.949 0.644 1.567) 6.186 6.028 ( 1.654 -1.871 -6.194) 6.679 8.078 ( 23.208 29.152 -7.862) 38.082 8.430 ( 9.858 9.959 10.758) 17.667 9.410 ( 1.155 5.134 -2.354) 5.765 9.877 ( 4.400 13.711 -2.672) 14.646 10.109 ( -2.504 -0.567 10.912) 11.210 10.203 ( 5.793 3.879 4.075) 8.075 11.279 ( 7.682 17.230 -1.366) 18.914 11.503 ( 16.075 6.214 -2.915) 17.479 12.422 ( -0.779 3.537 3.663) 5.151 12.948 ( -6.850 -9.300 -6.301) 13.158 15.266 ( 6.732 25.703 -0.888) 26.585 15.923 ( 0.820 11.074 1.428) 11.196 18.903 ( 24.645 19.188 -2.785) 31.358 20.152 ( 2.919 5.068 5.573) 8.078 ======================= Grid point 72 (40/126) ======================= q-point: (-0.15 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 9.024 -26.372 -5.657) 28.441 2.323 ( -9.672 -17.805 -7.319) 21.543 2.827 ( -4.473 -1.521 -3.791) 6.058 3.010 ( 4.795 -4.188 -12.204) 13.765 3.940 ( -0.473 5.211 14.606) 15.515 4.267 ( -5.889 -4.462 9.964) 12.405 4.643 ( 6.152 4.981 -6.164) 10.033 4.993 ( 1.225 0.219 0.901) 1.536 5.588 ( -1.469 3.290 -4.569) 5.819 5.939 ( -3.816 -3.820 -7.713) 9.416 8.800 ( 3.565 19.130 5.179) 20.136 9.012 ( 15.602 13.280 0.565) 20.496 9.493 ( -4.555 6.217 -5.463) 9.446 9.925 ( -8.412 -2.448 6.790) 11.084 10.229 ( 3.901 6.051 5.036) 8.786 10.367 ( 6.653 -0.278 1.209) 6.768 11.754 ( 2.420 17.007 -2.284) 17.330 11.992 ( 15.996 7.188 0.009) 17.537 12.359 ( -12.629 3.676 -0.337) 13.157 12.679 ( 0.984 -10.988 -2.391) 11.288 15.848 ( 4.607 16.836 -0.262) 17.457 16.115 ( -0.443 6.328 0.452) 6.359 19.671 ( 12.236 17.304 -1.308) 21.234 20.261 ( -3.662 4.544 1.845) 6.120 ======================= Grid point 73 (41/126) ======================= q-point: (-0.15 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 7.087 -7.087 2.969) 10.453 1.634 ( 15.193 -15.193 -7.862) 22.880 2.855 ( -4.024 4.024 -8.933) 10.592 3.021 ( 4.247 -4.247 -15.289) 16.426 4.011 ( -4.314 4.314 14.029) 15.298 4.118 ( 0.824 -0.824 10.135) 10.202 4.855 ( -1.228 1.228 0.121) 1.741 4.903 ( 0.900 -0.900 -1.921) 2.305 5.696 ( -3.173 3.173 -5.105) 6.797 5.779 ( 0.420 -0.420 -9.601) 9.619 9.097 ( -11.053 11.053 9.456) 18.269 9.341 ( -2.809 2.809 -0.677) 4.030 9.578 ( -1.993 1.993 0.979) 2.983 9.657 ( -0.365 0.365 -2.071) 2.134 10.339 ( -0.348 0.348 4.173) 4.202 10.437 ( 3.323 -3.323 1.159) 4.841 12.068 ( -9.412 9.412 -0.520) 13.321 12.136 ( -8.170 8.170 -3.479) 12.067 12.353 ( 3.037 -3.037 2.766) 5.109 12.487 ( 7.413 -7.413 -2.774) 10.844 16.110 ( -4.473 4.473 0.845) 6.381 16.146 ( -2.590 2.590 -0.910) 3.774 20.083 ( -7.199 7.199 2.211) 10.419 20.174 ( -2.852 2.852 -2.308) 4.648 ======================= Grid point 79 (42/126) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( -0.000 -17.347 4.782) 17.994 2.170 ( 0.000 -18.450 -8.708) 20.402 3.389 ( 0.000 -21.969 -27.490) 35.190 3.736 ( 0.000 -11.554 -1.282) 11.625 3.926 ( -0.000 -6.742 3.082) 7.413 4.316 ( -0.000 -13.096 2.486) 13.330 4.651 ( -0.000 -12.527 6.157) 13.959 4.846 ( -0.000 -1.986 1.236) 2.339 4.992 ( -0.000 -18.420 1.236) 18.461 5.607 ( -0.000 -19.526 3.100) 19.771 6.366 ( 0.000 -20.975 -2.288) 21.099 7.156 ( -0.000 -25.807 32.308) 41.350 9.241 ( -0.000 5.935 9.174) 10.926 9.404 ( -0.000 -6.672 4.076) 7.818 9.712 ( 0.000 2.597 -12.484) 12.751 10.218 ( 0.000 -8.354 -3.854) 9.200 10.549 ( -0.000 12.062 2.979) 12.425 11.392 ( 0.000 -3.020 -20.976) 21.193 12.142 ( -0.000 -2.551 5.768) 6.307 13.690 ( -0.000 5.304 3.871) 6.567 13.760 ( 0.000 14.045 -7.359) 15.856 15.245 ( 0.000 4.864 -2.684) 5.555 17.634 ( 0.000 -44.226 -5.580) 44.577 19.559 ( -0.000 -20.545 26.291) 33.366 ======================= Grid point 80 (43/126) ======================= q-point: (-0.34 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 15.779 -14.851 -1.144) 21.699 1.811 ( 5.698 -20.519 -18.066) 27.926 2.874 ( 2.647 -22.867 -14.299) 27.099 3.342 ( -6.923 -12.236 -10.601) 17.607 3.856 ( 5.438 -4.443 -1.564) 7.195 3.974 ( 1.739 -10.539 8.812) 13.847 4.377 ( 2.004 -11.983 -2.614) 12.427 4.499 ( -5.484 -10.234 2.858) 11.957 4.973 ( 23.784 -20.323 -2.444) 31.379 5.467 ( 12.054 -12.543 5.916) 18.374 6.062 ( 5.272 -13.445 4.873) 15.242 6.772 ( 16.169 -25.720 35.594) 46.796 9.225 ( -0.838 -2.714 5.202) 5.926 9.384 ( 6.973 -5.268 8.320) 12.066 9.804 ( -0.007 3.890 -13.481) 14.031 10.083 ( 2.491 -5.741 -5.206) 8.140 10.789 ( -4.607 11.146 18.878) 22.402 11.404 ( -7.664 10.218 -32.541) 34.958 12.133 ( -1.391 2.287 -0.837) 2.805 13.743 ( -4.289 5.999 -2.343) 7.738 14.299 ( 17.841 10.654 -5.251) 21.433 15.378 ( 3.750 -1.996 1.983) 4.689 16.825 ( 15.520 -41.103 -6.735) 44.449 19.052 ( 10.271 -31.745 38.183) 50.707 ======================= Grid point 84 (44/126) ======================= q-point: (-0.34 -0.06 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 3.405 13.642 -4.883) 14.884 2.863 ( 3.729 -1.678 4.426) 6.026 3.129 ( 10.941 -31.519 -11.339) 35.238 3.677 ( -5.748 -16.128 4.942) 17.821 3.942 ( 1.876 -15.641 -8.798) 18.043 4.260 ( -3.390 -8.987 12.064) 15.421 4.575 ( 6.983 5.955 -9.401) 13.138 4.906 ( -1.952 1.763 9.502) 9.859 5.455 ( -0.566 3.193 -0.886) 3.361 6.281 ( 1.781 -3.700 -4.986) 6.459 8.021 ( 5.303 22.851 -12.465) 26.565 8.189 ( 12.870 15.786 13.752) 24.575 9.148 ( -8.082 12.622 -1.169) 15.033 9.724 ( 3.697 7.541 8.582) 12.008 9.821 ( -4.483 6.368 -2.519) 8.185 10.181 ( 4.527 0.300 2.654) 5.256 11.082 ( 3.211 16.791 -1.402) 17.152 11.748 ( 9.262 3.973 -2.752) 10.447 12.245 ( -3.129 -0.379 3.590) 4.777 13.128 ( -2.893 -6.882 -3.838) 8.395 14.598 ( -1.014 39.631 0.018) 39.644 15.583 ( -0.822 17.100 0.234) 17.121 19.096 ( 12.470 9.673 -3.077) 16.079 19.973 ( 0.094 2.881 4.728) 5.538 ======================= Grid point 85 (45/126) ======================= q-point: ( 0.66 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 3.364 -36.065 2.947) 36.342 2.681 ( -3.769 12.218 -7.982) 15.073 2.988 ( 3.584 -26.687 -9.604) 28.588 3.246 ( -2.349 3.082 13.733) 14.270 3.775 ( 1.862 -6.777 -14.614) 16.216 4.009 ( -5.753 -4.714 12.147) 14.243 4.753 ( 1.069 1.609 -1.959) 2.752 4.913 ( -2.007 3.846 2.850) 5.190 5.527 ( 0.149 5.665 -2.817) 6.328 6.143 ( -4.643 -5.202 -8.638) 11.102 8.303 ( -8.306 16.050 -0.530) 18.079 8.738 ( -7.874 22.584 4.675) 24.370 9.325 ( -0.072 12.738 -9.887) 16.125 9.737 ( -3.788 -0.397 3.059) 4.885 10.060 ( 4.963 8.018 5.096) 10.719 10.300 ( 0.181 4.886 7.279) 8.768 11.423 ( -4.845 17.300 -2.203) 18.100 11.983 ( -5.326 5.236 6.663) 10.009 12.163 ( 2.189 3.013 -5.405) 6.564 12.972 ( 3.327 -9.523 -1.655) 10.222 15.366 ( -0.467 31.558 0.486) 31.565 15.887 ( -1.589 12.459 -0.878) 12.590 19.408 ( -7.237 15.388 1.966) 17.119 20.004 ( -6.238 6.979 -2.988) 9.826 ======================= Grid point 86 (46/126) ======================= q-point: ( 0.66 -0.06 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 17.314 -17.314 11.058) 26.868 2.660 ( 21.188 -21.188 -10.892) 31.882 2.792 ( -9.748 9.748 -12.341) 18.503 3.289 ( -6.126 6.126 15.492) 17.750 3.727 ( 3.500 -3.500 -17.384) 18.075 3.884 ( -1.117 1.117 11.774) 11.879 4.763 ( -1.962 1.962 3.183) 4.223 4.938 ( -1.737 1.737 -0.710) 2.557 5.640 ( -2.474 2.474 -3.348) 4.843 5.987 ( -1.589 1.589 -11.142) 11.366 8.386 ( -14.849 14.849 2.486) 21.146 8.861 ( -20.336 20.336 0.621) 28.766 9.577 ( -4.560 4.560 -0.897) 6.511 9.600 ( 0.511 -0.511 -6.437) 6.478 10.214 ( -0.844 0.844 5.819) 5.940 10.353 ( -3.185 3.185 9.464) 10.481 11.578 ( -14.345 14.345 -1.240) 20.325 11.881 ( -5.849 5.849 0.555) 8.290 12.313 ( -2.904 2.904 -0.534) 4.141 12.886 ( 9.329 -9.329 -1.383) 13.265 15.731 ( -11.899 11.899 2.372) 16.994 15.989 ( -6.236 6.236 -3.155) 9.366 19.479 ( -17.678 17.678 5.337) 25.564 20.014 ( -8.739 8.739 -7.449) 14.430 ======================= Grid point 90 (47/126) ======================= q-point: (-0.53 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 0.000 -4.920 -4.784) 6.862 2.707 ( 0.000 -2.300 -1.166) 2.579 4.023 ( -0.000 -1.524 22.351) 22.403 4.086 ( 0.000 -2.805 -0.265) 2.818 4.289 ( -0.000 4.753 5.528) 7.291 4.555 ( 0.000 -9.364 -24.550) 26.276 4.695 ( 0.000 -4.463 -0.615) 4.506 4.845 ( -0.000 0.246 1.153) 1.179 5.393 ( -0.000 -2.365 1.539) 2.822 6.231 ( -0.000 -5.865 4.498) 7.391 7.223 ( -0.000 -15.680 19.190) 24.782 7.863 ( 0.000 -13.076 -11.895) 17.677 8.701 ( -0.000 3.245 10.850) 11.325 9.592 ( -0.000 -3.238 1.110) 3.423 9.608 ( 0.000 6.640 -11.645) 13.405 10.458 ( 0.000 1.001 -0.377) 1.069 10.519 ( 0.000 -1.790 -1.203) 2.157 11.848 ( 0.000 4.493 -13.300) 14.038 12.190 ( -0.000 -6.939 5.144) 8.638 13.309 ( -0.000 6.731 2.949) 7.349 13.489 ( -0.000 0.654 1.050) 1.237 15.110 ( 0.000 2.281 -0.644) 2.371 18.956 ( -0.000 -9.448 -0.278) 9.452 19.868 ( -0.000 -7.994 1.992) 8.238 ======================= Grid point 91 (48/126) ======================= q-point: (-0.53 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 10.927 -11.143 -1.788) 15.709 2.673 ( 7.289 -8.404 -6.056) 12.666 3.723 ( -19.683 -10.380 -4.431) 22.689 3.931 ( -3.327 -8.633 13.400) 16.283 4.023 ( -20.649 -0.999 2.783) 20.859 4.423 ( -0.216 -8.987 -14.660) 17.197 4.558 ( -8.438 -5.473 2.913) 10.471 4.684 ( 0.645 0.723 5.532) 5.616 5.330 ( 3.804 -6.054 0.763) 7.190 6.081 ( 2.863 -13.262 8.506) 16.013 7.006 ( 23.566 -27.119 13.349) 38.328 7.520 ( 12.773 -28.837 0.616) 31.545 8.953 ( 6.716 9.060 9.740) 14.901 9.513 ( 2.897 -6.493 2.104) 7.414 9.840 ( 6.217 7.012 -9.864) 13.606 10.299 ( -5.557 -1.255 -6.798) 8.870 10.656 ( 11.279 -6.053 0.786) 12.825 11.839 ( -1.871 -5.022 -13.812) 14.815 12.087 ( 0.462 0.040 1.143) 1.233 13.420 ( -5.217 9.168 2.509) 10.843 13.911 ( 29.282 6.338 1.239) 29.986 15.312 ( 10.948 3.316 -0.811) 11.468 18.590 ( 5.499 -29.168 -4.304) 29.992 19.607 ( 0.944 -17.619 10.795) 20.684 ======================= Grid point 92 (49/126) ======================= q-point: (-0.53 -0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 16.097 -13.871 3.445) 21.526 2.664 ( 10.171 -8.710 -15.997) 20.862 2.986 ( -22.694 -5.603 -13.825) 27.158 3.664 ( -10.272 1.114 23.093) 25.299 3.727 ( 0.299 -8.980 -4.809) 10.191 4.087 ( -13.461 1.875 9.627) 16.655 4.462 ( 10.216 -9.426 -9.950) 17.095 4.712 ( 3.257 -4.964 -0.969) 6.016 5.408 ( 10.543 -0.651 6.699) 12.508 5.790 ( -0.319 -14.798 12.871) 19.615 7.038 ( 34.608 -30.203 3.753) 46.087 7.257 ( 20.725 -29.516 8.799) 37.124 9.211 ( 6.961 0.035 4.958) 8.546 9.462 ( 4.786 -5.845 8.770) 11.575 10.067 ( 5.610 1.106 -11.358) 12.717 10.204 ( -1.896 -0.471 -9.598) 9.795 10.717 ( 10.845 -9.692 1.407) 14.613 11.681 ( -0.676 -4.553 -2.285) 5.139 12.141 ( 0.075 2.199 -10.986) 11.204 13.476 ( -7.973 9.290 2.583) 12.512 14.712 ( 29.176 3.184 -2.746) 29.478 15.516 ( 7.359 -6.085 4.240) 10.448 18.138 ( 18.695 -33.090 -8.593) 38.965 19.261 ( 10.070 -22.419 18.650) 30.852 ======================= Grid point 97 (50/126) ======================= q-point: ( 0.47 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( -9.069 14.279 4.673) 17.549 2.693 ( -13.337 6.256 4.351) 15.361 2.911 ( -8.391 -34.625 7.894) 36.491 3.702 ( -3.958 -4.953 5.332) 8.284 3.967 ( 4.796 -21.044 -5.643) 22.308 4.281 ( -1.692 -3.593 -12.283) 12.909 4.427 ( -6.570 6.196 9.197) 12.889 4.862 ( -6.374 -0.764 -2.865) 7.030 5.488 ( 2.684 7.027 -3.770) 8.414 6.173 ( -8.441 -2.054 0.914) 8.735 7.635 ( -27.424 30.800 8.589) 42.125 7.936 ( -13.607 11.367 -15.165) 23.331 9.281 ( 3.842 7.947 -4.139) 9.749 9.646 ( -2.781 9.058 -0.893) 9.517 9.949 ( 4.756 7.905 -2.128) 9.467 10.063 ( -4.958 -3.162 2.203) 6.279 10.951 ( -8.530 14.950 -0.655) 17.225 11.543 ( -9.785 3.029 11.789) 15.617 12.251 ( -2.234 2.024 -7.448) 8.035 13.254 ( 8.469 -7.852 4.986) 12.579 14.631 ( 1.922 35.587 0.477) 35.642 15.605 ( 0.834 15.374 -1.205) 15.444 18.660 ( -28.235 11.865 5.475) 31.113 19.887 ( -8.149 3.454 -11.425) 14.452 ======================= Grid point 98 (51/126) ======================= q-point: ( 0.47 -0.07 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 4.991 -4.991 11.689) 13.654 2.471 ( -10.168 10.168 22.360) 26.585 2.571 ( -5.238 5.238 -8.169) 11.027 3.619 ( -3.777 3.777 4.334) 6.878 3.743 ( 16.409 -16.409 -11.480) 25.890 4.227 ( 0.567 -0.567 -15.130) 15.151 4.479 ( -7.233 7.233 8.991) 13.619 4.724 ( -5.985 5.985 4.250) 9.471 5.665 ( -0.526 0.526 -4.589) 4.649 5.993 ( -4.891 4.891 -2.431) 7.332 7.673 ( -31.600 31.600 8.125) 45.421 7.905 ( -14.351 14.351 -16.650) 26.251 9.376 ( -4.558 4.558 0.104) 6.447 9.817 ( -3.417 3.417 -14.753) 15.524 9.903 ( -6.112 6.112 12.593) 15.274 10.103 ( 0.391 -0.391 -1.104) 1.235 11.014 ( -12.755 12.755 -2.950) 18.278 11.466 ( -6.989 6.989 15.558) 18.432 12.253 ( -3.823 3.823 -7.546) 9.283 13.259 ( 9.654 -9.654 4.954) 14.524 15.092 ( -14.692 14.692 3.286) 21.036 15.787 ( -6.968 6.968 -4.601) 10.876 18.450 ( -25.625 25.625 6.295) 36.783 19.821 ( -9.606 9.606 -14.226) 19.671 ======================= Grid point 101 (52/126) ======================= q-point: ( 0.28 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 0.000 13.363 -12.542) 18.326 2.412 ( -0.000 15.115 3.212) 15.452 3.158 ( -0.000 11.133 28.438) 30.540 3.935 ( 0.000 8.924 0.586) 8.943 4.191 ( 0.000 6.895 -7.789) 10.403 4.576 ( 0.000 8.643 -0.952) 8.695 4.888 ( 0.000 0.053 -0.543) 0.546 4.909 ( -0.000 14.325 6.469) 15.718 5.436 ( 0.000 -1.977 -20.931) 21.024 5.987 ( -0.000 13.907 2.497) 14.129 6.529 ( -0.000 21.758 21.185) 30.368 8.062 ( 0.000 7.135 -18.749) 20.061 9.133 ( 0.000 -12.346 -2.267) 12.552 9.571 ( 0.000 3.776 -1.278) 3.986 9.598 ( -0.000 7.520 2.485) 7.920 10.270 ( -0.000 -1.445 7.322) 7.463 10.354 ( -0.000 8.838 1.049) 8.900 11.545 ( 0.000 13.282 -8.178) 15.598 12.326 ( 0.000 2.739 -3.469) 4.420 13.309 ( -0.000 -11.840 9.456) 15.152 13.623 ( 0.000 -5.955 -1.437) 6.126 15.123 ( -0.000 -2.924 1.076) 3.116 18.339 ( -0.000 32.358 3.926) 32.595 20.109 ( 0.000 0.534 -10.164) 10.178 ======================= Grid point 102 (53/126) ======================= q-point: ( 0.28 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 1.309 4.614 -9.134) 10.317 2.713 ( 4.777 8.750 5.154) 11.223 3.388 ( 2.928 3.249 18.101) 18.622 3.917 ( -20.841 7.963 4.721) 22.804 4.156 ( -7.685 1.136 -3.756) 8.629 4.583 ( -4.880 1.286 -6.621) 8.325 4.619 ( -19.039 -2.642 1.480) 19.279 5.100 ( -1.455 3.306 -4.790) 5.999 5.398 ( 3.080 -4.456 -6.399) 8.384 6.142 ( -0.485 -0.843 11.311) 11.353 7.213 ( 25.328 11.013 12.535) 30.330 8.241 ( 6.144 6.260 -9.535) 12.956 8.877 ( 9.150 -20.589 1.253) 22.566 9.611 ( 1.618 4.408 1.263) 4.863 9.856 ( 7.746 2.762 -12.235) 14.742 10.256 ( -2.264 6.125 0.924) 6.595 10.689 ( 13.925 3.265 3.575) 14.742 11.813 ( -2.823 15.863 -9.090) 18.500 12.298 ( -0.778 -6.430 -0.492) 6.495 13.104 ( -2.900 -2.568 8.107) 8.985 13.846 ( 29.257 -3.349 -0.168) 29.448 15.243 ( 13.678 -0.561 0.176) 13.690 18.886 ( 4.457 14.986 3.023) 15.924 20.053 ( -0.567 -5.181 -4.515) 6.895 ======================= Grid point 103 (54/126) ======================= q-point: ( 0.28 -0.08 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 5.025 -2.270 -1.258) 5.656 2.907 ( 0.581 2.484 12.973) 13.222 3.183 ( -31.817 4.416 -4.125) 32.386 3.630 ( -2.339 -3.284 3.520) 5.352 3.798 ( -23.155 -4.707 -3.181) 23.841 4.238 ( -5.285 -7.226 3.020) 9.449 4.594 ( 2.634 2.894 0.693) 3.974 5.035 ( -1.032 -5.027 -9.908) 11.158 5.385 ( 2.107 -1.732 2.631) 3.789 5.993 ( -3.632 -7.832 14.254) 16.665 7.777 ( 27.944 -9.927 4.738) 30.031 8.488 ( 15.988 -16.103 -8.361) 24.184 8.833 ( 14.118 2.120 8.649) 16.692 9.685 ( 4.229 -4.886 2.048) 6.779 10.119 ( 8.004 6.717 -15.246) 18.483 10.378 ( 2.297 4.162 -4.940) 6.856 11.000 ( 16.174 -3.833 4.262) 17.160 12.032 ( -1.633 -13.664 5.053) 14.659 12.110 ( 0.195 13.790 -11.504) 17.959 13.045 ( -5.608 3.591 6.629) 9.396 14.596 ( 40.674 1.073 0.046) 40.688 15.572 ( 15.872 -0.242 0.217) 15.875 19.148 ( 10.840 -4.308 0.341) 11.670 19.871 ( 2.255 -13.717 0.311) 13.904 ======================= Grid point 104 (55/126) ======================= q-point: (-0.72 -0.08 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( -2.456 -1.819 2.998) 4.282 2.683 ( -17.899 6.602 -10.189) 21.629 2.786 ( -13.660 2.405 15.623) 20.892 3.386 ( -12.265 4.221 10.522) 16.702 3.591 ( 7.636 -7.610 -11.178) 15.529 4.026 ( 1.374 -7.971 -2.380) 8.432 4.736 ( 4.396 1.735 2.014) 5.138 4.905 ( 0.079 -5.577 -2.925) 6.297 5.453 ( 6.006 0.444 4.467) 7.499 5.725 ( -2.298 -10.089 13.026) 16.635 8.052 ( 25.740 -16.825 -2.166) 30.828 8.364 ( 21.685 -28.189 1.465) 35.595 9.275 ( 13.520 6.029 3.737) 15.268 9.580 ( 0.367 -9.926 1.739) 10.084 10.382 ( 3.939 4.312 -12.674) 13.955 10.480 ( 2.971 -0.472 -8.651) 9.160 11.214 ( 17.535 -9.456 1.146) 19.955 11.705 ( 0.610 -13.192 10.282) 16.736 12.379 ( 1.986 6.791 -13.636) 15.362 12.987 ( -9.120 6.286 8.476) 13.948 15.373 ( 28.502 -0.844 -1.828) 28.573 15.765 ( 8.385 -8.000 2.489) 11.853 19.215 ( 18.636 -17.352 -5.948) 26.149 19.636 ( 9.794 -18.149 7.912) 22.089 ======================= Grid point 110 (56/126) ======================= q-point: ( 0.28 -0.08 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -13.443 13.443 17.689) 25.968 1.687 ( -16.276 16.276 4.621) 23.477 2.796 ( 4.816 -4.816 -1.397) 6.953 3.218 ( -17.019 17.019 4.885) 24.560 3.903 ( -6.287 6.287 7.050) 11.347 4.137 ( -8.179 8.179 2.969) 11.942 4.408 ( 3.647 -3.647 -5.726) 7.706 4.471 ( -3.232 3.232 -1.656) 4.861 5.604 ( -22.285 22.285 -10.575) 33.243 5.745 ( -7.398 7.398 -1.418) 10.558 6.185 ( -15.986 15.986 12.137) 25.660 7.816 ( -13.978 13.978 -32.974) 38.446 9.106 ( -1.620 1.620 20.346) 20.474 9.575 ( -0.031 0.031 1.680) 1.681 9.734 ( -8.568 8.568 -8.999) 15.093 10.066 ( -5.758 5.758 5.540) 9.849 10.751 ( -8.585 8.585 22.222) 25.322 11.073 ( 7.841 -7.841 -18.145) 21.265 12.227 ( -3.245 3.245 -3.639) 5.856 13.484 ( 7.765 -7.765 7.799) 13.469 14.509 ( -9.465 9.465 2.939) 13.704 15.594 ( -6.103 6.103 -3.357) 9.260 17.170 ( -29.633 29.633 4.358) 42.134 19.879 ( -4.552 4.552 -23.207) 24.084 ======================= Grid point 112 (57/126) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 0.000 28.408 -0.000) 28.408 1.402 ( 0.000 29.949 -0.000) 29.949 2.056 ( 0.000 33.272 -0.000) 33.272 3.453 ( 0.000 12.126 -0.000) 12.126 3.987 ( 0.000 15.945 -0.000) 15.945 3.994 ( 0.000 7.309 -0.000) 7.309 4.117 ( 0.000 11.982 -0.000) 11.982 4.361 ( 0.000 46.086 -0.000) 46.086 4.824 ( 0.000 2.428 -0.000) 2.428 5.627 ( 0.000 9.647 -0.000) 9.647 6.049 ( -0.000 -4.313 0.000) 4.313 8.375 ( 0.000 24.255 -0.000) 24.255 8.398 ( -0.000 -5.407 0.000) 5.407 9.412 ( 0.000 3.840 -0.000) 3.840 9.674 ( -0.000 -3.653 0.000) 3.653 9.926 ( 0.000 8.574 -0.000) 8.574 10.051 ( 0.000 9.279 -0.000) 9.279 11.677 ( -0.000 -15.575 0.000) 15.575 12.179 ( 0.000 4.167 -0.000) 4.167 13.676 ( -0.000 -8.800 0.000) 8.800 13.907 ( -0.000 -5.383 0.000) 5.383 15.261 ( -0.000 -3.533 0.000) 3.533 16.567 ( 0.000 44.983 -0.000) 44.983 20.306 ( -0.000 -1.917 0.000) 1.917 ======================= Grid point 113 (58/126) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( -8.594 22.872 -0.000) 24.433 1.845 ( 5.547 22.704 -0.000) 23.372 2.964 ( 28.680 13.549 0.000) 31.720 3.367 ( -28.660 13.195 -0.000) 31.552 3.974 ( -7.027 7.378 -0.000) 10.189 4.378 ( -1.177 19.749 -0.000) 19.784 4.493 ( 7.273 8.321 -0.000) 11.052 4.698 ( -14.547 1.394 -0.000) 14.613 5.789 ( 25.834 28.627 -0.000) 38.560 5.864 ( 11.848 20.330 -0.000) 23.531 5.922 ( -1.460 -6.717 0.000) 6.873 8.315 ( 0.560 -1.906 0.000) 1.986 8.921 ( 2.851 24.021 -0.000) 24.190 9.486 ( 1.945 -6.051 0.000) 6.356 9.763 ( 13.367 3.993 0.000) 13.950 10.048 ( -0.882 6.705 -0.000) 6.763 10.404 ( 14.613 6.200 0.000) 15.874 11.407 ( -8.633 2.115 -0.000) 8.888 12.296 ( 1.776 4.660 -0.000) 4.987 13.354 ( -6.355 -10.139 0.000) 11.966 14.080 ( 23.516 -6.084 0.000) 24.291 15.349 ( 14.296 -3.754 0.000) 14.781 17.574 ( 7.468 41.662 -0.000) 42.326 20.208 ( -4.458 -0.412 -0.000) 4.477 ======================= Grid point 114 (59/126) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( -0.239 14.236 -0.000) 14.238 2.289 ( -5.183 14.595 -0.000) 15.488 2.943 ( -29.322 9.430 -0.000) 30.801 3.625 ( 18.491 -0.275 0.000) 18.493 4.064 ( 1.603 6.165 -0.000) 6.370 4.199 ( -22.456 -4.285 -0.000) 22.861 4.656 ( -0.096 0.131 -0.000) 0.163 4.780 ( -1.766 15.435 -0.000) 15.535 5.724 ( -2.180 -8.051 0.000) 8.341 5.953 ( -0.174 1.684 -0.000) 1.693 7.310 ( 34.951 27.994 0.000) 44.780 8.387 ( 5.965 3.459 0.000) 6.896 9.312 ( 1.340 1.303 0.000) 1.869 9.553 ( 14.344 3.684 0.000) 14.809 10.110 ( 9.600 3.699 0.000) 10.288 10.176 ( 3.174 3.108 0.000) 4.442 10.872 ( 17.776 5.963 0.000) 18.749 11.481 ( -3.240 16.197 -0.000) 16.518 12.399 ( 2.084 -0.543 0.000) 2.153 13.030 ( -6.238 -7.417 0.000) 9.691 14.620 ( 34.035 -0.699 0.000) 34.042 15.631 ( 17.443 -2.414 0.000) 17.610 18.535 ( 12.595 29.514 -0.000) 32.089 20.160 ( 0.222 -0.059 0.000) 0.229 ======================= Grid point 115 (60/126) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( -38.173 12.041 -0.000) 40.028 2.308 ( 0.763 4.956 -0.000) 5.014 2.825 ( -1.226 4.019 -0.000) 4.201 3.301 ( -26.379 -10.677 -0.000) 28.458 4.034 ( 6.755 -2.449 0.000) 7.186 4.245 ( 6.556 -0.248 0.000) 6.561 4.581 ( -3.168 0.618 -0.000) 3.228 4.997 ( -0.647 7.186 -0.000) 7.215 5.529 ( -0.393 -6.689 0.000) 6.700 5.899 ( -1.876 -4.490 0.000) 4.866 8.330 ( 26.454 7.150 0.000) 27.403 8.765 ( 14.182 13.255 0.000) 19.412 9.284 ( 8.311 -11.778 0.000) 14.415 9.857 ( 8.956 -3.287 0.000) 9.540 10.317 ( 1.914 5.361 -0.000) 5.692 10.329 ( 2.899 6.305 -0.000) 6.940 11.345 ( 18.778 1.754 0.000) 18.860 11.872 ( 4.223 18.366 -0.000) 18.845 12.291 ( 1.674 -13.033 0.000) 13.140 12.831 ( -6.883 0.471 -0.000) 6.899 15.350 ( 30.931 2.389 0.000) 31.023 15.918 ( 13.155 -1.799 0.000) 13.278 19.295 ( 16.302 14.265 0.000) 21.662 20.171 ( 5.151 -5.791 0.000) 7.751 ======================= Grid point 116 (61/126) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -21.761 22.757 -0.000) 31.487 2.072 ( -23.699 -4.486 -0.000) 24.120 2.825 ( -5.312 1.683 -0.000) 5.572 2.844 ( -0.962 -0.340 -0.000) 1.021 4.096 ( 5.466 -2.423 0.000) 5.979 4.200 ( 0.781 -7.380 0.000) 7.422 4.724 ( 6.196 6.750 -0.000) 9.163 4.975 ( -4.344 -4.523 0.000) 6.272 5.521 ( 5.931 0.709 0.000) 5.974 5.716 ( -2.664 -7.624 0.000) 8.075 8.844 ( 23.242 -4.157 0.000) 23.611 9.149 ( 8.860 -19.072 0.000) 21.029 9.355 ( 13.766 11.455 0.000) 17.909 9.762 ( -2.562 -10.689 0.000) 10.992 10.456 ( -0.945 5.924 -0.000) 5.999 10.477 ( -1.768 5.303 -0.000) 5.590 11.713 ( 18.629 -3.293 0.000) 18.918 12.013 ( 3.625 -17.638 0.000) 18.007 12.334 ( 5.007 15.043 -0.000) 15.855 12.664 ( -10.232 -1.161 -0.000) 10.298 15.891 ( 17.257 -0.124 0.000) 17.257 16.055 ( 6.274 -5.723 0.000) 8.492 19.806 ( 17.580 1.134 0.000) 17.617 20.084 ( 5.517 -13.875 0.000) 14.931 ======================= Grid point 123 (62/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 0.000 0.000 -28.784) 28.784 0.580 ( 0.000 0.000 -28.784) 28.784 0.748 ( 0.000 0.000 -37.261) 37.261 3.148 ( 0.000 0.000 -1.089) 1.089 3.148 ( 0.000 0.000 -1.089) 1.089 3.800 ( -0.000 -0.000 2.843) 2.843 3.800 ( -0.000 -0.000 2.843) 2.843 3.827 ( 0.000 0.000 -12.476) 12.476 4.755 ( -0.000 -0.000 0.733) 0.733 4.755 ( -0.000 -0.000 0.733) 0.733 6.077 ( -0.000 -0.000 6.770) 6.770 6.394 ( -0.000 -0.000 18.300) 18.300 9.267 ( -0.000 -0.000 5.273) 5.273 9.267 ( -0.000 -0.000 5.273) 5.273 9.794 ( 0.000 0.000 -5.057) 5.057 9.794 ( 0.000 0.000 -5.057) 5.057 11.906 ( -0.000 -0.000 32.385) 32.385 12.047 ( -0.000 -0.000 4.284) 4.284 13.988 ( -0.000 -0.000 3.671) 3.671 13.988 ( -0.000 -0.000 3.671) 3.671 14.159 ( 0.000 0.000 -24.190) 24.190 15.370 ( 0.000 0.000 -2.671) 2.671 15.370 ( 0.000 0.000 -2.671) 2.671 16.343 ( -0.000 -0.000 3.097) 3.097 ======================= Grid point 126 (63/126) ======================= q-point: (-0.10 -0.10 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( -7.177 -7.177 -9.192) 13.693 2.078 ( 10.657 10.657 -15.951) 21.945 2.631 ( 4.170 4.170 -1.674) 6.130 3.686 ( 6.905 6.905 10.881) 14.620 3.889 ( -16.780 -16.780 3.938) 24.056 4.266 ( 8.136 8.136 -12.783) 17.199 4.469 ( 3.893 3.893 8.351) 10.003 4.656 ( 4.543 4.543 -1.902) 6.700 5.746 ( -2.692 -2.692 3.537) 5.197 5.968 ( 3.085 3.085 -3.086) 5.344 7.484 ( 32.549 32.549 -9.178) 46.937 8.244 ( 8.500 8.500 15.197) 19.377 9.322 ( 5.914 5.914 -5.118) 9.806 9.740 ( 8.146 8.146 -3.511) 12.044 10.058 ( 5.886 5.886 9.029) 12.281 10.178 ( -0.430 -0.430 3.919) 3.966 11.106 ( 9.172 9.172 6.077) 14.324 11.197 ( 11.573 11.573 -10.579) 19.488 12.378 ( 3.613 3.613 4.570) 6.855 13.126 ( -9.205 -9.205 -7.175) 14.864 15.043 ( 15.336 15.336 -1.692) 21.754 15.857 ( 6.167 6.167 2.405) 9.046 18.353 ( 26.418 26.418 -3.415) 37.517 20.059 ( 4.845 4.845 9.120) 11.407 ======================= Grid point 127 (64/126) ======================= q-point: (-0.10 -0.10 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -15.456 -15.456 -8.326) 23.390 2.406 ( 2.574 2.574 -13.898) 14.367 2.888 ( 4.708 4.708 -8.864) 11.086 3.087 ( -18.550 -18.550 2.476) 26.350 3.906 ( 3.756 3.756 14.934) 15.850 4.386 ( -5.074 -5.074 11.310) 13.394 4.521 ( 5.257 5.257 -9.772) 12.279 4.918 ( 5.227 5.227 -1.252) 7.497 5.629 ( -1.948 -1.948 -2.499) 3.719 5.994 ( -1.715 -1.715 -5.793) 6.281 8.611 ( 20.922 20.922 -6.779) 30.355 8.651 ( 11.506 11.506 10.129) 19.166 9.503 ( 2.874 2.874 -3.627) 5.448 10.062 ( -3.785 -3.785 11.897) 13.046 10.124 ( 8.335 8.335 -1.528) 11.887 10.250 ( 2.558 2.558 2.981) 4.688 11.630 ( 13.777 13.777 1.434) 19.536 11.663 ( 10.521 10.521 -5.099) 15.728 12.488 ( 1.163 1.163 3.446) 3.818 12.747 ( -8.712 -8.712 -5.701) 13.575 15.669 ( 13.342 13.342 -0.762) 18.884 16.079 ( 4.232 4.232 1.225) 6.108 19.324 ( 19.886 19.886 -2.173) 28.207 20.255 ( 3.646 3.646 3.738) 6.369 ======================= Grid point 128 (65/126) ======================= q-point: (-0.10 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 6.798 6.798 -5.397) 11.025 1.847 ( -22.435 -22.435 -1.762) 31.777 2.877 ( 2.994 2.994 -11.494) 12.249 2.969 ( -0.580 -0.580 -12.064) 12.092 4.021 ( 2.536 2.536 13.236) 13.713 4.167 ( -4.674 -4.674 11.536) 13.296 4.761 ( 6.059 6.059 -3.521) 9.263 4.968 ( -2.878 -2.878 0.629) 4.118 5.662 ( 3.584 3.584 -6.782) 8.467 5.852 ( -4.636 -4.636 -7.026) 9.610 9.150 ( 10.527 10.527 11.697) 18.933 9.208 ( 7.774 7.774 -1.518) 11.099 9.570 ( 1.137 1.137 -6.836) 7.023 9.800 ( -8.430 -8.430 6.535) 13.595 10.347 ( 1.899 1.899 1.999) 3.348 10.351 ( 2.383 2.383 0.566) 3.417 12.060 ( 8.545 8.545 -2.719) 12.387 12.137 ( 9.606 9.606 1.296) 13.647 12.410 ( -7.454 -7.454 -4.044) 11.291 12.440 ( -3.782 -3.782 1.583) 5.578 16.078 ( 6.013 6.013 -0.203) 8.506 16.184 ( 0.446 0.446 0.292) 0.695 19.985 ( 11.659 11.659 -0.803) 16.508 20.286 ( -2.875 -2.875 1.013) 4.190 ======================= Grid point 134 (66/126) ======================= q-point: (-0.29 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 0.000 -15.799 -2.422) 15.984 1.747 ( 0.000 -21.520 -14.049) 25.700 2.806 ( 0.000 -34.025 -26.098) 42.881 3.488 ( 0.000 -11.842 -1.563) 11.944 3.814 ( -0.000 -4.155 2.663) 4.935 4.034 ( -0.000 -13.175 3.865) 13.730 4.260 ( -0.000 -30.079 2.825) 30.211 4.474 ( 0.000 -20.438 -12.508) 23.962 4.797 ( -0.000 -2.451 1.259) 2.755 5.300 ( -0.000 -13.475 8.955) 16.179 6.022 ( -0.000 -11.716 7.496) 13.909 6.587 ( -0.000 -27.420 37.029) 46.077 9.271 ( -0.000 -2.434 9.398) 9.708 9.273 ( -0.000 -5.656 5.395) 7.816 9.798 ( 0.000 5.297 -13.232) 14.253 10.057 ( 0.000 -6.746 -5.169) 8.498 10.849 ( -0.000 14.757 19.567) 24.508 11.507 ( 0.000 16.164 -30.575) 34.585 12.160 ( 0.000 6.915 -6.650) 9.593 13.793 ( -0.000 4.422 4.864) 6.573 14.056 ( 0.000 14.564 -9.595) 17.441 15.342 ( 0.000 4.219 -3.363) 5.395 16.660 ( 0.000 -47.656 -4.273) 47.847 18.940 ( -0.000 -41.362 41.392) 58.516 ======================= Grid point 135 (67/126) ======================= q-point: (-0.29 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 9.228 -9.228 -9.455) 16.115 1.443 ( 12.626 -12.626 -24.040) 29.946 2.339 ( 25.387 -25.387 -21.956) 42.084 3.198 ( 0.568 -0.568 -6.554) 6.603 3.754 ( 11.360 -11.360 7.872) 17.890 3.794 ( 2.112 -2.112 1.815) 3.496 4.037 ( 20.546 -20.546 1.849) 29.115 4.256 ( 6.666 -6.666 -11.736) 15.053 4.732 ( 2.458 -2.458 -1.971) 3.995 5.182 ( 15.029 -15.029 6.316) 22.173 5.903 ( 3.260 -3.260 13.309) 14.085 6.295 ( 18.039 -18.039 35.417) 43.648 9.180 ( 1.200 -1.200 5.878) 6.118 9.264 ( 5.317 -5.317 7.501) 10.621 9.874 ( -1.886 1.886 -8.903) 9.294 9.980 ( 3.476 -3.476 -6.246) 7.948 11.009 ( -9.105 9.105 26.711) 29.652 11.724 ( -13.686 13.686 -11.667) 22.599 12.351 ( -22.622 22.622 -28.870) 43.093 13.837 ( -2.962 2.962 0.586) 4.230 14.477 ( -2.678 2.678 -12.958) 13.501 15.282 ( 2.991 -2.991 6.023) 7.360 16.117 ( 25.718 -25.718 -8.231) 37.290 18.263 ( 40.932 -40.932 46.356) 74.161 ======================= Grid point 139 (68/126) ======================= q-point: (-0.29 -0.11 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 4.875 -37.324 -5.520) 38.043 2.698 ( 1.751 9.828 -10.271) 14.324 2.975 ( 1.239 -8.650 -4.051) 9.632 3.259 ( -2.094 -14.262 10.187) 17.652 3.747 ( 1.333 -3.476 -8.360) 9.152 4.117 ( -4.567 -6.017 15.316) 17.078 4.685 ( 4.596 3.758 -6.893) 9.097 4.939 ( 0.548 1.882 3.406) 3.930 5.547 ( -2.158 5.470 -0.721) 5.924 6.183 ( 0.796 -5.154 -4.653) 6.989 8.355 ( 3.579 13.628 3.671) 14.561 8.658 ( 13.154 23.856 -2.418) 27.349 9.404 ( -4.599 11.239 -3.073) 12.526 9.796 ( -1.896 -0.859 11.057) 11.251 9.992 ( 0.575 9.858 -3.309) 10.414 10.252 ( 4.405 5.010 3.089) 7.352 11.437 ( 3.633 17.165 -0.987) 17.573 11.870 ( 11.115 7.226 -3.870) 13.810 12.260 ( -6.303 2.162 3.709) 7.626 12.957 ( -2.086 -9.544 -2.970) 10.211 15.357 ( 1.421 31.206 -0.370) 31.240 15.903 ( -0.058 12.811 0.716) 12.831 19.360 ( 11.398 15.417 -2.627) 19.352 20.075 ( -0.210 6.590 3.858) 7.639 ======================= Grid point 140 (69/126) ======================= q-point: ( 0.71 -0.11 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 7.846 -23.585 5.160) 25.386 2.340 ( 7.098 -30.716 -6.691) 32.227 2.942 ( -4.722 10.025 -12.457) 16.673 3.336 ( 2.416 2.766 3.284) 4.927 3.699 ( -1.064 -0.787 -5.212) 5.377 3.923 ( -2.590 -3.575 13.438) 14.145 4.789 ( 0.231 2.302 0.330) 2.337 4.957 ( -0.703 0.215 -0.127) 0.746 5.664 ( -0.410 6.994 -3.067) 7.648 6.040 ( -2.690 -4.551 -7.846) 9.461 8.634 ( -7.735 15.937 4.062) 18.174 9.148 ( -4.994 15.495 1.692) 16.368 9.535 ( -0.512 6.419 -7.513) 9.895 9.695 ( -2.945 -2.431 3.479) 5.166 10.200 ( 1.537 5.349 2.988) 6.316 10.384 ( 0.401 2.297 5.201) 5.699 11.779 ( -4.490 16.680 -1.507) 17.340 12.079 ( -12.168 4.150 1.777) 12.978 12.270 ( 7.456 5.920 -2.303) 9.795 12.750 ( 3.203 -11.595 -0.846) 12.059 15.869 ( -2.487 16.944 0.752) 17.142 16.083 ( -2.709 6.418 -1.059) 7.046 19.752 ( -6.557 16.641 2.266) 18.029 20.152 ( -4.640 6.046 -2.933) 8.166 ======================= Grid point 145 (70/126) ======================= q-point: (-0.48 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 0.000 -11.660 -4.662) 12.558 2.587 ( 0.000 -9.028 -4.284) 9.993 3.921 ( -0.000 -7.522 16.618) 18.241 3.969 ( 0.000 -8.159 -0.884) 8.207 4.288 ( 0.000 -10.661 -20.751) 23.330 4.418 ( -0.000 1.061 7.995) 8.065 4.533 ( -0.000 -10.652 0.685) 10.674 4.846 ( -0.000 -0.548 1.433) 1.534 5.278 ( 0.000 -8.271 -0.740) 8.304 6.000 ( -0.000 -16.438 4.157) 16.956 6.746 ( -0.000 -27.726 19.194) 33.722 7.376 ( -0.000 -30.325 2.268) 30.410 8.881 ( -0.000 10.372 9.838) 14.295 9.482 ( -0.000 -6.899 2.645) 7.389 9.771 ( 0.000 8.070 -11.180) 13.788 10.436 ( 0.000 -5.785 -2.679) 6.375 10.462 ( 0.000 -0.250 -1.857) 1.874 11.863 ( 0.000 -4.529 -14.809) 15.486 12.085 ( -0.000 0.395 0.210) 0.447 13.527 ( -0.000 13.227 1.893) 13.362 13.531 ( -0.000 3.164 2.662) 4.134 15.187 ( 0.000 4.817 -1.714) 5.113 18.534 ( 0.000 -30.333 -3.669) 30.554 19.601 ( -0.000 -18.261 10.804) 21.218 ======================= Grid point 146 (71/126) ======================= q-point: (-0.48 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 11.479 -13.463 -3.567) 18.048 2.449 ( 9.091 -12.761 -10.924) 19.100 3.472 ( -20.805 -13.866 -10.095) 26.963 3.723 ( 0.013 -10.261 10.909) 14.977 3.937 ( -17.362 -7.641 6.461) 20.040 4.196 ( 12.114 -12.445 -15.190) 23.073 4.439 ( -12.674 -5.988 7.177) 15.748 4.664 ( -0.865 -3.164 2.991) 4.439 5.190 ( 9.528 -6.856 2.275) 11.957 5.736 ( 7.986 -19.410 7.239) 22.202 6.395 ( 23.218 -29.709 12.860) 39.838 6.862 ( 15.691 -33.366 12.239) 38.850 9.094 ( 3.985 3.770 8.242) 9.901 9.365 ( 3.834 -7.233 5.051) 9.619 9.963 ( 3.923 4.570 -10.413) 12.030 10.260 ( -2.952 -2.578 -5.904) 7.087 10.538 ( 6.115 -4.038 1.443) 7.469 11.709 ( -1.553 -5.601 -0.156) 5.814 12.176 ( -3.049 8.337 -18.635) 20.642 13.602 ( -3.542 7.752 2.764) 8.960 14.096 ( 25.485 11.462 0.430) 27.947 15.371 ( 6.133 1.587 -0.399) 6.348 17.841 ( 9.628 -41.097 -6.305) 42.678 19.121 ( 3.722 -29.278 20.070) 35.691 ======================= Grid point 147 (72/126) ======================= q-point: (-0.48 -0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 13.925 -13.925 -0.279) 19.695 2.434 ( 12.813 -12.813 -20.927) 27.682 2.978 ( -4.569 4.569 -10.710) 12.508 3.581 ( 4.559 -4.559 -7.319) 9.754 3.666 ( -0.048 0.048 23.589) 23.589 4.159 ( -5.147 5.147 9.752) 12.169 4.221 ( 13.716 -13.716 -9.504) 21.600 4.608 ( 4.195 -4.195 -5.319) 7.968 5.331 ( 10.362 -10.362 6.439) 16.007 5.516 ( 8.565 -8.565 13.100) 17.842 6.367 ( 31.923 -31.923 2.444) 45.212 6.667 ( 27.033 -27.033 19.224) 42.792 9.165 ( 3.320 -3.320 3.616) 5.926 9.343 ( 5.791 -5.791 10.121) 13.020 10.060 ( 1.432 -1.432 -11.528) 11.704 10.205 ( 0.004 -0.004 -5.970) 5.970 10.557 ( 4.793 -4.793 2.374) 7.183 11.629 ( 0.622 -0.622 3.184) 3.304 12.238 ( -7.631 7.631 -21.554) 24.105 13.648 ( -6.745 6.745 2.553) 9.874 14.706 ( 6.949 -6.949 -6.342) 11.697 15.347 ( 7.106 -7.106 8.518) 13.174 17.481 ( 28.530 -28.530 -10.732) 41.750 18.778 ( 22.452 -22.452 25.482) 40.713 ======================= Grid point 152 (73/126) ======================= q-point: ( 0.52 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 0.971 -28.776 11.168) 30.882 2.622 ( -5.258 10.572 12.987) 17.552 2.821 ( -12.460 6.224 0.788) 13.950 3.429 ( 12.902 -23.465 -10.333) 28.702 3.701 ( -3.264 -0.308 4.665) 5.702 4.194 ( 2.669 -4.473 -16.800) 17.589 4.588 ( -4.534 6.128 8.340) 11.299 4.869 ( -6.061 2.180 0.905) 6.504 5.613 ( 3.814 4.575 -2.176) 6.341 6.115 ( -5.374 -2.541 0.570) 5.971 8.182 ( -11.772 12.457 -10.217) 19.954 8.262 ( -24.271 28.041 7.200) 37.778 9.443 ( -1.038 7.362 0.115) 7.435 9.815 ( 0.608 3.531 -12.665) 13.162 10.021 ( 0.499 4.982 7.563) 9.070 10.130 ( -5.800 5.210 -1.316) 7.906 11.276 ( -11.288 16.119 -1.170) 19.713 11.643 ( -9.891 6.183 9.963) 15.340 12.315 ( -1.084 4.053 -6.818) 8.006 13.066 ( 8.078 -9.991 4.495) 13.612 15.292 ( -5.486 26.085 1.691) 26.710 15.882 ( -2.413 10.685 -2.622) 11.264 18.981 ( -23.566 18.491 4.959) 30.362 20.003 ( -6.837 7.324 -9.012) 13.476 ======================= Grid point 156 (74/126) ======================= q-point: ( 0.33 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 0.000 4.388 -15.856) 16.452 2.647 ( -0.000 7.417 1.287) 7.528 3.333 ( -0.000 5.745 32.172) 32.681 4.072 ( -0.000 3.931 0.313) 3.943 4.299 ( 0.000 3.373 -6.872) 7.656 4.712 ( 0.000 4.336 -0.875) 4.424 4.861 ( -0.000 -2.643 0.134) 2.646 5.100 ( 0.000 2.177 -5.879) 6.270 5.351 ( 0.000 -3.136 -8.717) 9.264 6.129 ( -0.000 0.841 8.734) 8.774 6.916 ( -0.000 10.650 16.816) 19.905 8.175 ( 0.000 5.007 -10.226) 11.386 8.772 ( -0.000 -21.582 1.665) 21.647 9.615 ( 0.000 0.168 -0.078) 0.185 9.753 ( 0.000 7.416 -11.677) 13.833 10.320 ( -0.000 4.928 6.519) 8.172 10.500 ( 0.000 4.770 -0.133) 4.772 11.850 ( 0.000 15.385 -10.907) 18.859 12.308 ( 0.000 -5.571 -0.526) 5.596 13.135 ( -0.000 -3.442 8.996) 9.632 13.518 ( 0.000 -3.855 -0.318) 3.868 15.089 ( -0.000 -0.126 0.310) 0.335 18.841 ( -0.000 15.025 3.257) 15.374 20.063 ( 0.000 -5.432 -4.872) 7.297 ======================= Grid point 157 (75/126) ======================= q-point: ( 0.33 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 2.098 -3.555 -11.998) 12.689 2.813 ( 6.626 0.984 1.695) 6.910 3.410 ( 0.611 -1.129 24.471) 24.505 4.025 ( -11.967 1.629 2.945) 12.431 4.121 ( -18.632 -3.863 -7.281) 20.374 4.533 ( -17.606 -5.279 4.634) 18.956 4.598 ( -6.479 0.125 -3.655) 7.439 5.032 ( 1.407 -8.009 -15.188) 17.227 5.355 ( 1.307 -1.307 3.073) 3.586 6.046 ( -1.184 -8.264 14.820) 17.009 7.195 ( 25.657 -11.748 8.823) 29.566 8.196 ( 11.205 -22.857 -8.062) 26.702 8.590 ( 8.480 4.716 8.177) 12.689 9.604 ( 3.072 -4.224 1.550) 5.448 9.968 ( 5.571 6.895 -16.187) 18.455 10.368 ( -1.616 4.121 -0.996) 4.537 10.704 ( 11.954 -1.820 3.025) 12.465 12.065 ( -1.382 -11.213 4.321) 12.096 12.144 ( -2.618 12.075 -15.242) 19.620 13.138 ( -3.455 5.276 8.343) 10.459 13.817 ( 30.494 0.790 0.507) 30.509 15.262 ( 12.406 2.227 -0.244) 12.607 18.986 ( 4.920 -5.809 1.290) 7.721 19.857 ( -0.338 -14.123 -0.510) 14.136 ======================= Grid point 158 (76/126) ======================= q-point: (-0.67 -0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 6.905 -7.714 -4.881) 11.446 2.902 ( 1.678 -1.963 8.629) 9.007 3.233 ( -21.466 0.075 3.837) 21.806 3.498 ( -8.457 -8.628 -11.759) 16.859 3.762 ( -17.675 0.569 9.165) 19.918 4.053 ( -7.114 -9.928 2.631) 12.494 4.640 ( 4.508 1.235 3.418) 5.791 4.887 ( 1.745 -8.047 -10.216) 13.122 5.350 ( 3.672 -2.305 3.507) 5.576 5.779 ( -2.350 -12.419 15.217) 19.782 7.451 ( 31.472 -20.630 3.376) 37.782 7.917 ( 20.785 -32.944 -1.354) 38.976 9.000 ( 12.210 8.157 4.979) 15.506 9.538 ( 3.169 -8.733 1.983) 9.500 10.245 ( 7.846 4.676 -13.439) 16.249 10.429 ( 1.802 0.730 -8.213) 8.440 10.877 ( 14.352 -7.356 2.508) 16.321 11.725 ( -1.948 -14.272 10.166) 17.631 12.368 ( -1.249 10.401 -18.752) 21.480 13.160 ( -7.358 7.381 9.576) 14.153 14.648 ( 38.881 4.028 -0.287) 39.090 15.557 ( 11.370 -2.092 0.868) 11.594 18.867 ( 14.096 -21.796 -3.638) 26.211 19.490 ( 4.068 -22.816 6.362) 24.033 ======================= Grid point 159 (77/126) ======================= q-point: (-0.67 -0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 8.011 -8.011 -2.035) 11.510 2.854 ( -12.605 12.605 -17.207) 24.776 2.894 ( -4.593 4.593 26.191) 26.984 3.380 ( 7.061 -7.061 -19.927) 22.289 3.564 ( -8.810 8.810 17.811) 21.736 3.873 ( 6.190 -6.190 -0.021) 8.754 4.720 ( 3.590 -3.590 -3.412) 6.117 4.809 ( 3.229 -3.229 0.922) 4.658 5.443 ( 3.749 -3.749 5.432) 7.591 5.528 ( 6.206 -6.206 13.116) 15.782 7.623 ( 25.225 -25.225 -0.997) 35.688 7.733 ( 30.762 -30.762 2.866) 43.599 9.325 ( 5.817 -5.817 1.113) 8.301 9.377 ( 4.500 -4.500 5.328) 8.300 10.417 ( 4.269 -4.269 -9.913) 11.607 10.433 ( 0.397 -0.397 -12.477) 12.490 10.977 ( 12.804 -12.804 -2.887) 18.336 11.513 ( 4.862 -4.862 16.353) 17.739 12.474 ( -3.446 3.446 -20.231) 20.809 13.154 ( -9.054 9.054 11.021) 16.895 15.278 ( 12.648 -12.648 -6.017) 18.872 15.546 ( 9.765 -9.765 7.061) 15.510 18.779 ( 22.895 -22.895 -10.070) 33.908 19.243 ( 18.300 -18.300 13.570) 29.221 ======================= Grid point 167 (78/126) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 0.000 24.220 -0.000) 24.220 1.963 ( 0.000 23.668 -0.000) 23.668 2.559 ( 0.000 16.350 -0.000) 16.350 3.708 ( 0.000 11.828 -0.000) 11.828 4.156 ( 0.000 7.894 -0.000) 7.894 4.372 ( 0.000 11.830 -0.000) 11.830 4.390 ( 0.000 21.133 -0.000) 21.133 4.872 ( 0.000 1.900 -0.000) 1.900 5.325 ( 0.000 44.484 -0.000) 44.484 5.833 ( 0.000 9.759 -0.000) 9.759 5.936 ( -0.000 -6.682 0.000) 6.682 8.310 ( -0.000 -3.107 0.000) 3.107 8.904 ( 0.000 24.495 -0.000) 24.495 9.501 ( 0.000 4.434 -0.000) 4.434 9.562 ( -0.000 -6.800 0.000) 6.800 10.129 ( 0.000 10.587 -0.000) 10.587 10.175 ( 0.000 2.245 -0.000) 2.245 11.509 ( 0.000 0.359 -0.000) 0.359 12.277 ( 0.000 4.901 -0.000) 4.901 13.455 ( -0.000 -12.159 0.000) 12.159 13.778 ( -0.000 -6.741 0.000) 6.741 15.182 ( -0.000 -3.855 0.000) 3.855 17.501 ( 0.000 43.055 -0.000) 43.055 20.265 ( -0.000 -2.012 0.000) 2.012 ======================= Grid point 168 (79/126) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( -9.764 15.672 -0.000) 18.464 2.261 ( 3.311 16.949 -0.000) 17.270 3.150 ( 24.325 5.231 0.000) 24.881 3.641 ( -29.296 12.512 -0.000) 31.856 4.120 ( -7.891 6.076 -0.000) 9.959 4.621 ( 2.780 3.996 -0.000) 4.868 4.640 ( -16.814 1.511 -0.000) 16.881 4.832 ( -2.920 14.063 -0.000) 14.363 5.759 ( -1.140 -8.954 0.000) 9.026 5.958 ( 0.067 3.678 -0.000) 3.678 6.594 ( 31.346 31.898 -0.000) 44.722 8.295 ( 3.020 -0.114 0.000) 3.022 9.265 ( 8.908 -11.589 0.000) 14.617 9.379 ( -4.631 14.471 -0.000) 15.194 9.860 ( 13.715 5.774 0.000) 14.881 10.142 ( -0.646 2.980 -0.000) 3.049 10.533 ( 14.176 6.524 0.000) 15.605 11.592 ( -5.963 14.026 -0.000) 15.241 12.368 ( 0.911 1.242 -0.000) 1.540 13.138 ( -4.231 -9.720 0.000) 10.601 13.951 ( 26.991 -5.965 0.000) 27.642 15.277 ( 14.492 -2.834 0.000) 14.767 18.352 ( 5.349 31.857 -0.000) 32.303 20.188 ( -2.142 -1.987 -0.000) 2.922 ======================= Grid point 169 (80/126) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -1.930 7.503 -0.000) 7.747 2.539 ( -5.686 8.932 -0.000) 10.589 3.147 ( -34.583 9.801 -0.000) 35.945 3.571 ( 9.698 -4.307 0.000) 10.612 4.100 ( -21.327 -5.433 -0.000) 22.008 4.150 ( 1.675 1.549 0.000) 2.281 4.637 ( -1.812 -1.504 -0.000) 2.355 5.040 ( -3.077 9.141 -0.000) 9.645 5.543 ( -0.736 -9.059 0.000) 9.089 5.937 ( -1.807 -3.398 0.000) 3.849 7.726 ( 31.171 10.410 0.000) 32.863 8.502 ( 10.660 8.419 0.000) 13.584 9.088 ( 10.403 -18.889 0.000) 21.565 9.675 ( 7.195 3.520 0.000) 8.010 10.207 ( 8.214 5.837 0.000) 10.077 10.261 ( 3.068 5.393 -0.000) 6.205 10.963 ( 17.405 2.024 0.000) 17.523 11.851 ( -2.268 18.917 -0.000) 19.052 12.279 ( -0.364 -11.027 0.000) 11.033 12.944 ( -4.000 -0.971 -0.000) 4.116 14.598 ( 39.262 -0.990 0.000) 39.274 15.588 ( 17.665 -1.490 0.000) 17.728 19.011 ( 10.618 15.241 -0.000) 18.575 20.100 ( 1.399 -6.431 0.000) 6.581 ======================= Grid point 170 (81/126) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -31.568 12.094 -0.000) 33.805 2.349 ( -4.051 -0.180 -0.000) 4.055 2.885 ( -5.556 2.392 -0.000) 6.049 3.147 ( -23.746 -4.332 -0.000) 24.138 3.956 ( 7.798 -4.848 0.000) 9.182 4.158 ( 2.964 -7.173 0.000) 7.761 4.633 ( 2.378 3.565 -0.000) 4.285 5.057 ( -3.794 -1.916 -0.000) 4.251 5.422 ( 3.388 -2.770 0.000) 4.376 5.767 ( -2.322 -7.934 0.000) 8.267 8.323 ( 26.713 -6.645 0.000) 27.527 8.907 ( 13.950 -23.485 0.000) 27.315 9.043 ( 15.732 12.064 0.000) 19.826 9.748 ( 3.168 -7.088 0.000) 7.764 10.450 ( 1.585 6.873 -0.000) 7.053 10.458 ( 3.942 5.415 -0.000) 6.698 11.317 ( 19.054 -4.134 0.000) 19.498 11.962 ( 0.797 -17.856 0.000) 17.874 12.247 ( 2.511 17.348 -0.000) 17.529 12.843 ( -6.944 0.114 -0.000) 6.945 15.379 ( 32.120 0.770 0.000) 32.129 15.865 ( 11.959 -3.603 0.000) 12.490 19.439 ( 16.675 -0.578 0.000) 16.685 19.952 ( 5.956 -15.328 0.000) 16.444 ======================= Grid point 171 (82/126) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -16.171 13.251 0.000) 20.906 2.134 ( -13.251 16.171 0.000) 20.906 2.863 ( -3.206 3.068 0.000) 4.437 2.863 ( -3.068 3.206 0.000) 4.437 4.038 ( 5.088 -6.553 0.000) 8.297 4.038 ( 6.553 -5.088 0.000) 8.297 4.846 ( -4.580 -6.517 0.000) 7.966 4.846 ( 6.517 4.580 0.000) 7.966 5.550 ( -0.776 -7.041 0.000) 7.083 5.550 ( 7.041 0.776 0.000) 7.083 8.669 ( 14.776 -23.794 0.000) 28.009 8.669 ( 23.794 -14.776 0.000) 28.009 9.523 ( -4.704 -12.576 0.000) 13.427 9.523 ( 12.576 4.704 0.000) 13.427 10.555 ( -2.460 2.421 0.000) 3.451 10.555 ( -2.421 2.460 0.000) 3.451 11.621 ( 6.132 -18.098 0.000) 19.108 11.621 ( 18.098 -6.132 0.000) 19.108 12.618 ( -9.055 0.550 0.000) 9.071 12.618 ( -0.550 9.055 0.000) 9.071 15.851 ( 4.490 -14.058 0.000) 14.758 15.851 ( 14.058 -4.490 0.000) 14.758 19.724 ( 9.964 -17.937 0.000) 20.519 19.724 ( 17.937 -9.964 0.000) 20.519 ======================= Grid point 191 (83/126) ======================= q-point: (-0.25 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 0.000 0.912 -18.778) 18.800 1.324 ( 0.000 -17.300 -21.134) 27.311 2.025 ( 0.000 -38.321 -28.882) 47.986 3.270 ( 0.000 -8.245 -1.822) 8.444 3.516 ( -0.000 -28.311 0.283) 28.313 3.787 ( -0.000 -5.034 2.289) 5.530 3.805 ( -0.000 -8.078 4.937) 9.467 4.205 ( 0.000 -7.889 -14.802) 16.773 4.753 ( -0.000 -1.631 1.273) 2.069 4.959 ( -0.000 -17.666 5.826) 18.602 5.875 ( -0.000 -3.291 15.498) 15.843 6.098 ( -0.000 -17.539 32.931) 37.311 9.180 ( -0.000 -3.136 6.164) 6.916 9.193 ( -0.000 -3.916 7.223) 8.216 9.886 ( 0.000 2.565 -7.848) 8.256 9.948 ( 0.000 -3.641 -5.946) 6.972 11.116 ( -0.000 10.429 29.068) 30.882 11.846 ( -0.000 8.163 4.443) 9.294 12.779 ( 0.000 59.779 -38.411) 71.056 13.867 ( -0.000 2.472 5.448) 5.982 14.387 ( 0.000 17.822 -15.391) 23.548 15.413 ( 0.000 2.397 -3.765) 4.463 15.741 ( -0.000 -37.511 -2.653) 37.605 17.717 ( -0.000 -77.758 42.651) 88.688 ======================= Grid point 196 (84/126) ======================= q-point: (-0.25 -0.15 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 2.115 -24.833 -6.773) 25.827 2.411 ( -12.298 -28.853 -0.159) 31.365 2.996 ( -0.830 10.257 -10.771) 14.896 3.210 ( 8.762 1.074 -3.972) 9.680 3.731 ( -0.940 1.091 1.042) 1.777 3.994 ( -4.290 -5.812 16.318) 17.846 4.746 ( 3.307 2.849 -3.852) 5.822 4.971 ( -0.040 0.592 1.124) 1.271 5.670 ( -0.224 6.069 -2.544) 6.585 6.078 ( -0.870 -4.873 -4.047) 6.394 8.656 ( 5.877 15.250 6.130) 17.455 9.076 ( 9.589 15.151 -4.948) 18.601 9.593 ( -1.836 6.588 -4.111) 7.980 9.739 ( -2.369 -3.757 10.155) 11.084 10.182 ( -0.170 7.772 0.276) 7.779 10.332 ( 4.658 2.061 0.661) 5.136 11.789 ( 3.470 16.507 -0.717) 16.883 12.020 ( 13.260 6.529 -2.836) 15.050 12.334 ( -8.765 4.386 2.881) 10.216 12.733 ( -1.674 -11.880 -2.360) 12.227 15.856 ( 3.787 16.869 -0.544) 17.297 16.102 ( 0.838 6.372 0.851) 6.483 19.707 ( 10.248 16.829 -2.169) 19.822 20.212 ( -0.479 5.422 2.946) 6.190 ======================= Grid point 197 (85/126) ======================= q-point: ( 0.75 -0.15 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 2.033 -2.033 4.522) 5.359 1.776 ( 19.046 -19.046 -5.886) 27.570 3.110 ( -6.033 6.033 -14.273) 16.629 3.322 ( 3.875 -3.875 -9.558) 11.017 3.735 ( -3.387 3.387 8.698) 9.930 3.862 ( 2.052 -2.052 13.591) 13.898 4.845 ( -2.195 2.195 0.921) 3.238 4.933 ( 1.604 -1.604 -1.109) 2.525 5.794 ( -4.482 4.482 -3.249) 7.122 5.958 ( 2.773 -2.773 -6.404) 7.509 8.939 ( -11.715 11.715 4.799) 17.249 9.295 ( 2.651 -2.651 3.690) 5.261 9.603 ( -3.748 3.748 -2.823) 6.005 9.693 ( -0.590 0.590 -1.017) 1.315 10.282 ( -2.660 2.660 1.083) 3.915 10.389 ( 1.466 -1.466 2.954) 3.610 12.088 ( -9.455 9.455 -1.236) 13.428 12.174 ( -7.871 7.871 0.631) 11.149 12.336 ( 2.377 -2.377 -1.709) 3.772 12.517 ( 8.476 -8.476 -0.073) 11.987 16.095 ( -5.205 5.205 0.657) 7.390 16.163 ( -1.668 1.668 -0.773) 2.483 20.042 ( -9.080 9.080 1.956) 12.990 20.218 ( -0.592 0.592 -2.169) 2.325 ======================= Grid point 202 (86/126) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 0.000 -13.366 -7.430) 15.292 2.342 ( 0.000 -14.093 -8.182) 16.296 3.713 ( -0.000 -13.841 9.223) 16.632 3.763 ( 0.000 -11.242 -1.315) 11.318 3.988 ( 0.000 -15.573 -19.898) 25.268 4.265 ( -0.000 -14.689 2.457) 14.893 4.426 ( -0.000 -2.686 10.199) 10.547 4.819 ( -0.000 -1.998 1.421) 2.452 5.063 ( 0.000 -12.752 -3.669) 13.269 5.546 ( -0.000 -25.738 2.941) 25.906 6.174 ( -0.000 -25.085 22.753) 33.866 6.683 ( -0.000 -35.218 12.934) 37.518 9.052 ( -0.000 5.317 9.399) 10.799 9.323 ( -0.000 -7.939 3.907) 8.849 9.920 ( 0.000 5.871 -10.426) 11.965 10.297 ( 0.000 -7.110 -3.895) 8.107 10.472 ( -0.000 1.866 1.380) 2.321 11.728 ( -0.000 -6.097 1.713) 6.333 12.222 ( 0.000 12.259 -23.168) 26.211 13.611 ( -0.000 4.204 3.911) 5.742 13.829 ( 0.000 15.383 0.873) 15.407 15.298 ( 0.000 5.599 -2.533) 6.145 17.741 ( 0.000 -44.578 -4.814) 44.837 19.086 ( -0.000 -31.742 20.348) 37.704 ======================= Grid point 203 (87/126) ======================= q-point: (-0.44 -0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 8.995 -8.719 -8.611) 15.202 2.165 ( 11.811 -13.950 -16.839) 24.852 3.137 ( -8.943 -18.284 -11.478) 23.368 3.529 ( 1.086 -8.609 -1.585) 8.821 3.728 ( -6.643 -10.985 9.275) 15.837 3.934 ( 11.484 -11.563 -5.951) 17.349 4.277 ( -3.255 -11.027 8.300) 14.181 4.565 ( -1.711 -5.405 -4.271) 7.099 5.016 ( 16.159 -11.622 -0.528) 19.911 5.343 ( 12.460 -15.033 6.900) 20.709 5.848 ( 14.381 -21.696 16.948) 31.061 6.171 ( 18.834 -31.656 22.587) 43.209 9.109 ( 1.592 -1.614 5.777) 6.206 9.228 ( 4.824 -5.822 7.188) 10.433 10.024 ( 1.668 1.319 -9.251) 9.493 10.182 ( 1.879 -4.623 -5.042) 7.094 10.531 ( -1.383 3.284 5.353) 6.431 11.637 ( -0.870 -1.357 7.873) 8.036 12.454 ( -12.084 18.893 -28.685) 36.412 13.732 ( -0.520 4.621 3.147) 5.615 14.385 ( 18.854 16.206 -2.801) 25.019 15.335 ( -4.477 -6.285 2.238) 8.035 16.978 ( 19.322 -38.948 -8.518) 44.304 18.396 ( 12.929 -39.703 27.657) 50.084 ======================= Grid point 209 (88/126) ======================= q-point: ( 0.56 -0.16 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 16.011 -16.011 11.614) 25.448 2.700 ( 8.867 -8.867 10.691) 16.478 2.990 ( -8.726 8.726 -3.027) 12.706 3.051 ( 6.387 -6.387 2.396) 9.345 3.724 ( -1.370 1.370 0.262) 1.956 4.094 ( 5.018 -5.018 -17.569) 18.948 4.675 ( -3.292 3.292 5.909) 7.523 4.938 ( -3.241 3.241 0.621) 4.625 5.668 ( -0.856 0.856 0.652) 1.375 6.086 ( 0.391 -0.391 1.273) 1.388 8.446 ( -12.501 12.501 -8.337) 19.547 8.769 ( -19.998 19.998 7.821) 29.344 9.568 ( -4.029 4.029 2.122) 6.080 9.797 ( 2.791 -2.791 -13.135) 13.716 10.187 ( -2.775 2.775 -2.214) 4.505 10.193 ( -6.312 6.312 5.962) 10.735 11.603 ( -14.231 14.231 -1.241) 20.164 11.788 ( -8.087 8.087 6.835) 13.324 12.394 ( -2.285 2.285 -5.595) 6.461 12.855 ( 9.435 -9.435 4.188) 13.984 15.692 ( -12.790 12.790 1.561) 18.156 16.044 ( -5.019 5.019 -2.323) 7.468 19.386 ( -19.009 19.009 4.006) 27.180 20.153 ( -5.893 5.893 -6.343) 10.474 ======================= Grid point 213 (89/126) ======================= q-point: ( 0.37 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 0.000 -4.205 -18.540) 19.011 2.723 ( 0.000 -0.008 -0.465) 0.465 3.396 ( -0.000 0.329 35.233) 35.235 4.089 ( -0.000 -2.262 -0.074) 2.263 4.339 ( 0.000 0.857 -5.357) 5.425 4.719 ( 0.000 -5.466 -1.608) 5.697 4.815 ( -0.000 0.041 1.728) 1.728 4.996 ( 0.000 -9.542 -18.346) 20.679 5.331 ( -0.000 -1.207 3.005) 3.238 6.049 ( -0.000 -8.167 13.307) 15.613 6.881 ( -0.000 -13.484 12.162) 18.159 8.069 ( 0.000 -25.894 -7.278) 26.898 8.500 ( -0.000 6.053 7.712) 9.804 9.570 ( -0.000 -4.464 0.914) 4.557 9.908 ( 0.000 7.335 -16.415) 17.979 10.420 ( -0.000 3.898 4.596) 6.027 10.543 ( 0.000 -0.611 -1.097) 1.255 12.081 ( -0.000 -11.077 3.960) 11.764 12.179 ( 0.000 12.019 -16.697) 20.573 13.182 ( -0.000 7.292 8.919) 11.520 13.470 ( -0.000 -0.716 0.797) 1.072 15.121 ( 0.000 3.190 -0.433) 3.219 18.936 ( -0.000 -6.371 1.671) 6.587 19.863 ( -0.000 -14.228 -0.830) 14.253 ======================= Grid point 214 (90/126) ======================= q-point: (-0.63 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 3.179 -9.081 -15.254) 18.035 2.767 ( 8.689 -5.024 -1.513) 10.151 3.345 ( -0.590 -4.729 28.607) 29.001 3.921 ( -7.477 -10.257 -4.109) 13.342 4.062 ( -23.773 -3.106 -4.654) 24.422 4.406 ( -17.345 -6.495 7.649) 20.039 4.593 ( -4.209 -0.911 -0.617) 4.351 4.832 ( 3.430 -10.609 -15.746) 19.294 5.289 ( 2.570 -5.346 2.734) 6.532 5.808 ( -0.329 -14.243 17.125) 22.276 6.791 ( 29.636 -25.677 6.480) 39.744 7.534 ( 14.693 -36.332 -0.725) 39.197 8.795 ( 7.064 10.119 5.564) 13.537 9.470 ( 2.851 -8.125 1.831) 8.803 10.103 ( 5.100 5.510 -14.357) 16.201 10.417 ( -0.963 0.493 -4.507) 4.635 10.628 ( 9.502 -4.691 1.997) 10.784 11.765 ( -1.545 -14.570 9.742) 17.595 12.423 ( -3.402 12.811 -22.909) 26.468 13.293 ( -5.629 8.906 9.949) 14.491 13.885 ( 30.991 5.951 1.140) 31.578 15.325 ( 9.595 3.421 -0.495) 10.198 18.646 ( 7.003 -26.246 -1.420) 27.202 19.451 ( 0.319 -25.112 4.905) 25.589 ======================= Grid point 215 (91/126) ======================= q-point: (-0.63 -0.17 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 8.272 -9.756 -10.327) 16.439 2.853 ( 7.935 -2.921 7.099) 11.040 3.203 ( -10.117 -1.935 7.188) 12.560 3.314 ( -9.981 -8.024 -14.204) 19.124 3.763 ( -2.618 -3.703 4.050) 6.080 3.880 ( -15.010 -3.085 10.230) 18.425 4.614 ( 5.947 -5.172 -3.127) 8.479 4.739 ( 4.197 -4.921 -4.131) 7.674 5.282 ( 8.187 -4.106 5.369) 10.617 5.493 ( 0.419 -14.499 14.683) 20.639 6.947 ( 36.751 -27.128 3.237) 45.793 7.180 ( 24.016 -37.289 1.459) 44.377 9.117 ( 9.739 2.885 3.819) 10.851 9.342 ( 2.290 -9.520 3.553) 10.416 10.292 ( 6.357 -0.369 -9.926) 11.793 10.414 ( 1.589 -1.989 -9.586) 9.919 10.723 ( 10.649 -6.755 -3.512) 13.091 11.477 ( -0.488 -8.822 16.178) 18.433 12.559 ( -5.251 8.724 -24.538) 26.566 13.337 ( -8.117 9.104 11.433) 16.718 14.761 ( 33.101 6.510 -1.977) 33.793 15.440 ( 2.978 -10.286 3.114) 11.153 18.312 ( 21.087 -29.383 -8.628) 37.182 18.936 ( 10.280 -29.525 13.740) 34.150 ======================= Grid point 224 (92/126) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 0.000 17.835 -0.000) 17.835 2.379 ( 0.000 16.167 -0.000) 16.167 2.790 ( 0.000 6.765 -0.000) 6.765 3.929 ( 0.000 9.022 -0.000) 9.022 4.303 ( 0.000 5.801 -0.000) 5.801 4.586 ( 0.000 8.449 -0.000) 8.449 4.801 ( 0.000 17.266 -0.000) 17.266 4.893 ( -0.000 -0.097 0.000) 0.097 5.770 ( -0.000 -9.171 0.000) 9.171 5.940 ( 0.000 7.139 -0.000) 7.139 6.214 ( 0.000 32.347 -0.000) 32.347 8.263 ( -0.000 -1.495 0.000) 1.495 9.154 ( -0.000 -8.692 0.000) 8.692 9.566 ( 0.000 14.292 -0.000) 14.292 9.583 ( 0.000 3.119 -0.000) 3.119 10.184 ( 0.000 0.165 -0.000) 0.165 10.344 ( 0.000 9.491 -0.000) 9.491 11.665 ( 0.000 13.059 -0.000) 13.059 12.359 ( 0.000 2.007 -0.000) 2.007 13.194 ( -0.000 -11.890 0.000) 11.890 13.638 ( -0.000 -6.484 0.000) 6.484 15.112 ( -0.000 -2.556 0.000) 2.556 18.299 ( 0.000 32.443 -0.000) 32.443 20.216 ( -0.000 -3.074 0.000) 3.074 ======================= Grid point 225 (93/126) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( -9.523 7.426 -0.000) 12.076 2.538 ( 1.908 9.505 -0.000) 9.695 3.200 ( 21.132 -0.247 0.000) 21.134 3.867 ( -25.162 8.810 -0.000) 26.660 4.210 ( -9.225 2.335 -0.000) 9.516 4.598 ( -21.330 -4.364 -0.000) 21.772 4.663 ( -1.635 0.240 -0.000) 1.653 5.091 ( -0.995 9.174 -0.000) 9.228 5.556 ( -0.492 -10.203 0.000) 10.215 5.970 ( -1.147 -2.708 0.000) 2.941 7.083 ( 28.228 13.312 0.000) 31.209 8.330 ( 5.761 4.556 0.000) 7.345 8.872 ( 9.259 -24.104 0.000) 25.821 9.596 ( 0.307 4.248 -0.000) 4.259 10.020 ( 8.795 9.177 -0.000) 12.711 10.216 ( 0.710 4.661 -0.000) 4.715 10.647 ( 12.282 3.606 0.000) 12.800 11.938 ( -4.863 18.490 -0.000) 19.119 12.294 ( -0.837 -9.102 0.000) 9.140 13.003 ( -1.808 -2.431 0.000) 3.029 13.847 ( 29.175 -3.654 0.000) 29.403 15.242 ( 13.793 -0.356 0.000) 13.797 18.854 ( 4.693 15.506 -0.000) 16.201 20.101 ( -0.921 -7.063 0.000) 7.123 ======================= Grid point 226 (94/126) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -2.127 0.737 -0.000) 2.251 2.647 ( -3.442 1.388 -0.000) 3.711 3.339 ( -36.129 8.367 -0.000) 37.085 3.463 ( 5.071 -5.817 0.000) 7.716 3.968 ( -18.495 -7.166 -0.000) 19.835 4.112 ( 0.409 -5.240 0.000) 5.256 4.611 ( 0.050 -0.688 0.000) 0.690 5.137 ( -3.565 -0.883 -0.000) 3.673 5.377 ( 1.204 -5.552 0.000) 5.681 5.812 ( -1.901 -8.434 0.000) 8.646 7.732 ( 29.999 -8.614 0.000) 31.211 8.588 ( 16.084 -28.425 0.000) 32.660 8.730 ( 13.586 12.052 0.000) 18.162 9.662 ( 4.355 -4.324 0.000) 6.138 10.331 ( 7.353 5.257 0.000) 9.039 10.394 ( 3.421 6.919 -0.000) 7.719 10.944 ( 16.167 -3.633 0.000) 16.570 11.976 ( -1.703 -17.135 0.000) 17.219 12.250 ( -2.782 18.989 -0.000) 19.192 12.956 ( -4.107 1.505 -0.000) 4.374 14.595 ( 40.905 1.089 0.000) 40.919 15.570 ( 15.622 -0.421 0.000) 15.628 19.143 ( 11.413 -2.857 0.000) 11.765 19.870 ( 1.739 -16.045 0.000) 16.139 ======================= Grid point 227 (95/126) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( -2.824 1.390 -0.000) 3.147 2.449 ( -14.699 2.547 -0.000) 14.918 2.979 ( -12.892 8.013 -0.000) 15.180 3.108 ( -18.364 0.574 -0.000) 18.373 3.842 ( 9.859 -5.740 0.000) 11.408 3.972 ( 2.843 -10.473 0.000) 10.852 4.707 ( 5.866 3.434 0.000) 6.797 4.942 ( -4.131 -7.772 0.000) 8.802 5.403 ( 5.813 -0.119 0.000) 5.814 5.582 ( -1.246 -9.524 0.000) 9.605 8.081 ( 30.104 -16.173 0.000) 34.173 8.343 ( 18.420 -30.128 0.000) 35.312 9.239 ( 14.306 6.619 0.000) 15.763 9.562 ( 0.606 -10.601 0.000) 10.619 10.538 ( 4.405 2.120 0.000) 4.889 10.566 ( 1.089 3.178 -0.000) 3.359 11.209 ( 19.304 -4.864 0.000) 19.907 11.567 ( 0.244 -19.634 0.000) 19.636 12.584 ( 0.073 14.916 -0.000) 14.916 12.840 ( -9.068 0.033 -0.000) 9.069 15.393 ( 29.583 0.694 0.000) 29.591 15.738 ( 7.339 -9.724 0.000) 12.183 19.291 ( 20.631 -12.516 0.000) 24.131 19.541 ( 8.145 -23.709 0.000) 25.069 ======================= Grid point 248 (96/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.000 0.000 -25.898) 25.898 1.123 ( 0.000 0.000 -25.898) 25.898 1.460 ( 0.000 0.000 -34.752) 34.752 3.178 ( 0.000 0.000 -1.917) 1.917 3.178 ( 0.000 0.000 -1.917) 1.917 3.719 ( -0.000 -0.000 5.315) 5.315 3.719 ( -0.000 -0.000 5.315) 5.315 4.131 ( 0.000 0.000 -16.717) 16.717 4.735 ( -0.000 -0.000 1.281) 1.281 4.735 ( -0.000 -0.000 1.281) 1.281 5.846 ( -0.000 -0.000 17.608) 17.608 5.911 ( -0.000 -0.000 28.757) 28.757 9.146 ( -0.000 -0.000 6.406) 6.406 9.146 ( -0.000 -0.000 6.406) 6.406 9.909 ( 0.000 0.000 -6.193) 6.193 9.909 ( 0.000 0.000 -6.193) 6.193 11.236 ( -0.000 -0.000 31.770) 31.770 11.910 ( -0.000 -0.000 9.784) 9.784 13.893 ( -0.000 -0.000 5.640) 5.640 13.893 ( -0.000 -0.000 5.640) 5.640 14.653 ( 0.000 0.000 -24.145) 24.145 15.438 ( 0.000 0.000 -3.898) 3.898 15.438 ( 0.000 0.000 -3.898) 3.898 16.254 ( -0.000 -0.000 5.897) 5.897 ======================= Grid point 253 (97/126) ======================= q-point: (-0.20 -0.20 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 3.016 3.016 -6.001) 7.362 1.853 ( -21.787 -21.787 1.712) 30.859 3.174 ( 3.674 3.674 -16.615) 17.408 3.216 ( 2.088 2.088 -8.012) 8.539 3.765 ( 1.305 1.305 8.163) 8.369 3.882 ( -4.410 -4.410 15.819) 17.004 4.817 ( 3.666 3.666 -2.053) 5.576 4.952 ( -2.179 -2.179 0.924) 3.217 5.785 ( 4.480 4.480 -4.172) 7.586 5.981 ( -4.207 -4.207 -4.010) 7.175 8.955 ( 11.288 11.288 6.420) 17.206 9.241 ( 0.984 0.984 -1.814) 2.287 9.674 ( 0.847 0.847 -3.286) 3.497 9.676 ( -1.233 -1.233 5.005) 5.300 10.298 ( 2.542 2.542 2.301) 4.269 10.349 ( 0.911 0.911 -0.774) 1.503 12.112 ( 9.434 9.434 1.200) 13.396 12.125 ( 7.902 7.902 -3.449) 11.696 12.393 ( -2.678 -2.678 3.039) 4.855 12.487 ( -8.229 -8.229 -3.085) 12.040 16.084 ( 5.718 5.718 -0.427) 8.098 16.176 ( 0.924 0.924 0.557) 1.421 20.007 ( 10.623 10.623 -1.483) 15.097 20.258 ( -1.435 -1.435 1.766) 2.690 ======================= Grid point 259 (98/126) ======================= q-point: (-0.39 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 0.000 -5.081 -14.703) 15.556 2.022 ( 0.000 -15.959 -13.082) 20.636 3.253 ( 0.000 -29.919 -14.452) 33.227 3.521 ( 0.000 -11.501 -1.694) 11.625 3.737 ( -0.000 -9.001 2.241) 9.275 3.950 ( -0.000 -14.757 4.438) 15.410 4.217 ( -0.000 -20.316 1.076) 20.345 4.704 ( 0.000 -18.088 -9.949) 20.644 4.770 ( -0.000 -2.455 1.402) 2.828 5.129 ( -0.000 -12.254 8.973) 15.188 5.730 ( -0.000 -17.864 24.353) 30.202 5.962 ( -0.000 -32.072 22.345) 39.088 9.098 ( -0.000 -0.521 7.973) 7.991 9.170 ( -0.000 -6.461 4.768) 8.030 10.004 ( 0.000 2.229 -8.641) 8.923 10.158 ( 0.000 -5.941 -4.737) 7.599 10.555 ( -0.000 6.006 7.114) 9.310 11.648 ( -0.000 -1.529 9.692) 9.812 12.621 ( 0.000 26.902 -31.411) 41.356 13.695 ( -0.000 3.710 4.770) 6.043 14.168 ( 0.000 17.757 -1.516) 17.821 15.408 ( 0.000 4.693 -3.090) 5.619 16.752 ( 0.000 -48.423 -4.755) 48.656 18.262 ( -0.000 -47.792 26.961) 54.872 ======================= Grid point 260 (99/126) ======================= q-point: (-0.39 -0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -0.764 0.764 -16.025) 16.061 1.889 ( 12.226 -12.226 -20.369) 26.717 2.754 ( 16.182 -16.182 -18.619) 29.502 3.360 ( 6.135 -6.135 -9.903) 13.166 3.555 ( 5.405 -5.405 12.260) 14.448 3.751 ( 5.787 -5.787 1.751) 8.370 3.956 ( 17.435 -17.435 5.547) 25.273 4.481 ( 1.902 -1.902 -9.210) 9.594 4.786 ( 7.196 -7.196 -2.967) 10.600 5.086 ( 13.341 -13.341 4.196) 19.327 5.518 ( 9.323 -9.323 25.088) 28.341 5.641 ( 16.999 -16.999 29.695) 38.206 9.066 ( 1.670 -1.670 5.154) 5.669 9.122 ( 4.248 -4.248 6.672) 8.978 10.030 ( 0.278 -0.278 -6.883) 6.894 10.094 ( 3.230 -3.230 -5.221) 6.937 10.632 ( -5.067 5.067 9.871) 12.198 11.636 ( -0.735 0.735 12.730) 12.772 12.942 ( -25.905 25.905 -25.205) 44.469 13.788 ( -0.383 0.383 3.863) 3.900 14.707 ( -7.011 7.011 -9.762) 13.915 15.160 ( 0.296 -0.296 6.075) 6.089 16.307 ( 26.543 -26.543 -10.800) 39.061 17.551 ( 37.279 -37.279 27.677) 59.544 ======================= Grid point 270 (100/126) ======================= q-point: (-0.58 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 0.000 -9.507 -21.407) 23.423 2.654 ( 0.000 -6.288 -2.401) 6.731 3.350 ( -0.000 -4.424 36.233) 36.502 3.983 ( -0.000 -7.717 -0.471) 7.732 4.348 ( 0.000 0.207 -2.748) 2.755 4.527 ( -0.000 -12.174 0.008) 12.174 4.759 ( 0.000 -13.127 -20.031) 23.949 4.819 ( -0.000 -0.419 1.143) 1.218 5.252 ( -0.000 -6.392 2.462) 6.850 5.803 ( -0.000 -15.039 16.093) 22.026 6.415 ( -0.000 -29.860 9.977) 31.483 7.369 ( -0.000 -37.791 -0.094) 37.791 8.720 ( -0.000 10.909 5.730) 12.323 9.437 ( -0.000 -7.928 1.730) 8.115 10.048 ( 0.000 5.870 -14.876) 15.992 10.473 ( -0.000 1.546 0.936) 1.807 10.483 ( 0.000 -4.806 -1.872) 5.158 11.782 ( -0.000 -14.640 9.549) 17.479 12.469 ( 0.000 14.175 -24.500) 28.305 13.405 ( -0.000 13.447 9.988) 16.751 13.486 ( -0.000 2.056 1.746) 2.698 15.215 ( 0.000 5.537 -1.050) 5.636 18.574 ( -0.000 -28.008 -0.558) 28.014 19.452 ( -0.000 -25.733 4.389) 26.105 ======================= Grid point 271 (101/126) ======================= q-point: (-0.58 -0.22 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 3.294 -9.398 -19.678) 22.054 2.621 ( 11.782 -8.509 -4.676) 15.267 3.238 ( 0.059 -4.960 29.582) 29.995 3.660 ( -11.643 -14.181 -7.309) 19.751 3.938 ( -16.891 -8.690 -2.552) 19.166 4.275 ( -16.994 -6.399 8.801) 20.179 4.493 ( 4.315 -11.751 -10.105) 16.088 4.650 ( 1.935 -4.200 -5.128) 6.905 5.141 ( 5.224 -8.400 2.544) 10.213 5.476 ( 1.307 -16.990 18.033) 24.811 6.178 ( 35.248 -31.788 6.035) 47.847 6.737 ( 17.086 -39.795 2.857) 43.402 8.957 ( 5.395 5.157 5.027) 8.998 9.287 ( 2.422 -8.897 2.699) 9.607 10.180 ( 3.966 1.633 -9.859) 10.751 10.380 ( 1.483 -4.243 -4.977) 6.706 10.557 ( 5.052 -0.940 -4.128) 6.592 11.500 ( -1.178 -10.216 14.526) 17.798 12.691 ( -6.843 13.487 -26.695) 30.681 13.479 ( -5.297 8.347 9.808) 13.926 14.072 ( 29.076 12.240 1.594) 31.588 15.376 ( 2.987 0.571 -0.178) 3.046 17.948 ( 12.810 -38.845 -4.182) 41.116 18.809 ( 2.843 -36.439 11.098) 38.197 ======================= Grid point 272 (102/126) ======================= q-point: (-0.58 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 7.312 -7.312 -16.958) 19.862 2.720 ( 11.143 -11.143 0.090) 15.759 3.201 ( -1.233 1.233 -10.440) 10.585 3.218 ( -0.285 0.285 13.488) 13.494 3.649 ( 2.485 -2.485 -0.188) 3.520 3.935 ( -5.839 5.839 12.586) 15.054 4.427 ( 11.658 -11.658 -10.841) 19.732 4.668 ( 3.268 -3.268 -0.559) 4.656 5.170 ( 9.675 -9.675 8.897) 16.321 5.223 ( 7.445 -7.445 13.783) 17.345 6.324 ( 35.126 -35.126 0.893) 49.684 6.421 ( 31.586 -31.586 7.010) 45.216 9.111 ( 4.091 -4.091 1.641) 6.013 9.179 ( 4.662 -4.662 6.028) 8.933 10.244 ( 3.473 -3.473 -7.266) 8.770 10.350 ( 4.022 -4.022 -4.756) 7.414 10.617 ( 3.202 -3.202 -10.786) 11.698 11.366 ( 2.286 -2.286 18.860) 19.136 12.757 ( -10.582 10.582 -26.339) 30.293 13.515 ( -7.442 7.442 10.993) 15.219 14.840 ( 6.767 -6.767 -7.282) 12.025 15.170 ( 7.357 -7.357 9.144) 13.851 17.714 ( 27.810 -27.810 -12.851) 41.376 18.334 ( 25.634 -25.634 19.639) 41.230 ======================= Grid point 281 (103/126) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 0.000 10.174 -0.000) 10.174 2.633 ( 0.000 8.289 -0.000) 8.289 2.856 ( -0.000 -0.252 0.000) 0.252 4.068 ( 0.000 4.092 -0.000) 4.092 4.388 ( 0.000 2.384 -0.000) 2.384 4.722 ( 0.000 4.718 -0.000) 4.718 4.859 ( -0.000 -3.406 0.000) 3.406 5.080 ( 0.000 9.124 -0.000) 9.124 5.561 ( -0.000 -10.579 0.000) 10.579 5.980 ( -0.000 -2.286 0.000) 2.286 6.735 ( 0.000 14.532 -0.000) 14.532 8.269 ( 0.000 3.207 -0.000) 3.207 8.763 ( -0.000 -25.391 0.000) 25.391 9.615 ( -0.000 -0.364 0.000) 0.364 9.906 ( 0.000 14.642 -0.000) 14.642 10.220 ( 0.000 3.412 -0.000) 3.412 10.502 ( 0.000 5.292 -0.000) 5.292 11.999 ( 0.000 18.155 -0.000) 18.155 12.305 ( -0.000 -8.299 0.000) 8.299 13.022 ( -0.000 -3.344 0.000) 3.344 13.521 ( -0.000 -4.420 0.000) 4.420 15.086 ( 0.000 0.256 -0.000) 0.256 18.807 ( 0.000 15.512 -0.000) 15.512 20.114 ( -0.000 -7.411 0.000) 7.411 ======================= Grid point 282 (104/126) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( -8.504 -0.393 -0.000) 8.513 2.654 ( 0.876 1.670 -0.000) 1.886 3.147 ( 19.309 -4.527 0.000) 19.832 3.990 ( -15.420 2.458 -0.000) 15.615 4.219 ( -14.982 -1.093 -0.000) 15.022 4.466 ( -22.618 -8.198 -0.000) 24.058 4.645 ( -4.943 -1.653 -0.000) 5.212 5.181 ( -0.144 -1.578 0.000) 1.585 5.363 ( 0.335 -7.044 0.000) 7.052 5.841 ( -0.796 -9.656 0.000) 9.689 7.110 ( 27.577 -9.898 0.000) 29.299 8.279 ( 12.248 -32.423 0.000) 34.659 8.504 ( 7.677 11.287 -0.000) 13.650 9.587 ( 2.565 -4.157 0.000) 4.885 10.194 ( 5.014 6.619 -0.000) 8.304 10.332 ( 1.979 6.206 -0.000) 6.513 10.667 ( 10.001 -1.654 0.000) 10.137 12.014 ( -1.593 -16.572 0.000) 16.648 12.338 ( -4.642 19.450 -0.000) 19.997 13.021 ( -2.406 3.359 -0.000) 4.132 13.811 ( 30.738 0.457 0.000) 30.741 15.264 ( 12.225 2.413 0.000) 12.461 18.970 ( 5.300 -4.757 0.000) 7.122 19.865 ( -0.666 -16.254 0.000) 16.268 ======================= Grid point 283 (105/126) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( -0.495 -2.443 0.000) 2.492 2.604 ( -2.070 -5.138 0.000) 5.539 3.341 ( 6.383 -5.509 0.000) 8.432 3.489 ( -32.469 5.934 -0.000) 33.007 3.812 ( -15.572 -7.464 -0.000) 17.269 3.940 ( -0.448 -10.956 0.000) 10.965 4.610 ( 3.299 0.458 0.000) 3.330 5.015 ( -2.645 -8.794 0.000) 9.183 5.311 ( 3.168 -2.600 0.000) 4.098 5.594 ( 0.215 -12.240 0.000) 12.242 7.421 ( 33.155 -20.360 0.000) 38.908 7.929 ( 20.502 -34.466 0.000) 40.102 8.952 ( 12.635 8.628 0.000) 15.300 9.518 ( 3.187 -9.059 0.000) 9.603 10.405 ( 7.138 1.737 0.000) 7.346 10.518 ( 3.130 3.825 -0.000) 4.943 10.845 ( 15.101 -4.335 0.000) 15.711 11.598 ( -2.546 -18.487 0.000) 18.661 12.627 ( -4.074 17.018 -0.000) 17.499 12.999 ( -6.449 2.814 -0.000) 7.036 14.651 ( 39.564 4.409 0.000) 39.809 15.548 ( 10.592 -2.654 0.000) 10.919 18.905 ( 15.701 -19.045 0.000) 24.683 19.425 ( 2.842 -26.692 0.000) 26.842 ======================= Grid point 285 (106/126) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( -0.176 -1.414 0.000) 1.425 2.410 ( 1.414 0.176 0.000) 1.425 3.206 ( -11.212 11.132 0.000) 15.800 3.206 ( -11.132 11.212 0.000) 15.800 3.733 ( 7.031 -8.922 0.000) 11.360 3.733 ( 8.922 -7.031 0.000) 11.360 4.773 ( -2.362 -7.534 0.000) 7.896 4.773 ( 7.534 2.362 0.000) 7.896 5.387 ( 1.926 -8.670 0.000) 8.882 5.387 ( 8.670 -1.926 0.000) 8.882 7.670 ( 23.469 -33.702 0.000) 41.068 7.670 ( 33.702 -23.469 0.000) 41.068 9.320 ( -1.270 -12.148 0.000) 12.214 9.320 ( 12.148 1.270 0.000) 12.214 10.545 ( 1.910 -4.550 0.000) 4.935 10.545 ( 4.550 -1.910 0.000) 4.935 11.169 ( 3.337 -13.287 0.000) 13.700 11.169 ( 13.287 -3.337 0.000) 13.700 12.863 ( -8.390 6.066 0.000) 10.354 12.863 ( -6.066 8.390 0.000) 10.354 15.407 ( 1.092 -21.502 0.000) 21.530 15.407 ( 21.502 -1.092 0.000) 21.530 18.994 ( 17.354 -24.554 0.000) 30.067 18.994 ( 24.554 -17.354 0.000) 30.067 ======================= Grid point 317 (107/126) ======================= q-point: (-0.35 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 0.000 10.426 -21.734) 24.105 1.720 ( 0.000 -11.764 -18.245) 21.709 2.571 ( 0.000 -32.436 -25.534) 41.280 3.310 ( 0.000 -8.010 -2.107) 8.282 3.489 ( -0.000 -18.688 2.662) 18.876 3.693 ( -0.000 -9.035 6.158) 10.934 3.736 ( -0.000 -15.256 2.053) 15.393 4.476 ( 0.000 -5.369 -11.540) 12.728 4.725 ( -0.000 -1.642 1.406) 2.162 4.882 ( -0.000 -13.189 3.025) 13.532 5.434 ( -0.000 -9.589 28.849) 30.401 5.473 ( -0.000 -13.340 28.988) 31.910 9.058 ( -0.000 -2.441 6.124) 6.592 9.065 ( -0.000 -3.501 5.226) 6.291 10.025 ( 0.000 0.215 -6.187) 6.191 10.060 ( 0.000 -3.271 -5.195) 6.139 10.692 ( -0.000 6.076 12.046) 13.492 11.647 ( -0.000 0.787 14.263) 14.284 13.311 ( 0.000 35.748 -17.392) 39.754 13.757 ( -0.000 2.124 5.266) 5.679 14.617 ( 0.000 27.113 -7.990) 28.265 15.486 ( 0.000 2.628 -3.411) 4.306 15.832 ( 0.000 -36.526 -6.357) 37.075 17.112 ( -0.000 -60.811 21.622) 64.541 ======================= Grid point 328 (108/126) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 0.000 -8.587 -25.539) 26.944 2.475 ( 0.000 -10.558 -4.860) 11.623 3.234 ( -0.000 -6.222 34.207) 34.768 3.784 ( -0.000 -10.925 -0.776) 10.953 4.226 ( -0.000 -16.420 1.442) 16.483 4.331 ( -0.000 -4.395 -0.142) 4.397 4.442 ( 0.000 -16.018 -22.050) 27.254 4.794 ( -0.000 -1.939 0.995) 2.179 5.080 ( -0.000 -9.684 1.197) 9.758 5.444 ( -0.000 -19.422 13.065) 23.407 5.702 ( -0.000 -36.126 15.548) 39.330 6.545 ( -0.000 -40.852 3.438) 40.996 8.900 ( -0.000 6.043 5.440) 8.131 9.259 ( -0.000 -8.691 2.355) 9.004 10.138 ( 0.000 2.361 -10.009) 10.284 10.362 ( 0.000 -6.389 -2.461) 6.846 10.508 ( 0.000 2.384 -4.721) 5.288 11.514 ( -0.000 -10.485 13.856) 17.376 12.784 ( 0.000 16.657 -27.498) 32.149 13.546 ( -0.000 3.408 2.458) 4.202 13.723 ( -0.000 16.973 9.457) 19.430 15.339 ( 0.000 6.108 -1.502) 6.290 17.811 ( -0.000 -43.849 -2.189) 43.904 18.784 ( -0.000 -38.386 10.023) 39.673 ======================= Grid point 329 (109/126) ======================= q-point: (-0.54 -0.26 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 0.772 -4.084 -23.679) 24.041 2.428 ( 14.747 -9.859 -7.660) 19.322 3.149 ( 3.603 -4.357 20.641) 21.401 3.374 ( -11.065 -11.365 -2.898) 16.125 3.734 ( -8.972 -9.839 -2.750) 13.596 4.101 ( -7.943 -11.451 8.349) 16.246 4.160 ( 11.659 -17.929 -14.743) 25.976 4.604 ( 1.107 -1.549 0.561) 1.985 4.953 ( 8.141 -9.853 5.475) 13.904 5.146 ( 2.639 -13.022 14.924) 19.982 5.545 ( 36.038 -27.077 7.864) 45.758 5.905 ( 18.432 -39.217 6.675) 43.844 9.011 ( 3.822 0.326 3.835) 5.424 9.119 ( 2.167 -6.901 3.645) 8.099 10.176 ( 2.587 -1.483 -5.823) 6.542 10.269 ( 3.138 -5.462 -2.781) 6.885 10.582 ( 0.577 2.403 -10.281) 10.574 11.353 ( -0.314 -4.037 18.068) 18.516 12.997 ( -11.938 15.857 -24.188) 31.289 13.624 ( -2.313 5.317 8.002) 9.882 14.406 ( 23.825 20.105 0.264) 31.175 15.297 ( -11.579 -9.463 1.385) 15.018 17.146 ( 25.186 -34.999 -7.976) 43.851 17.963 ( 9.957 -43.614 16.233) 47.590 ======================= Grid point 339 (110/126) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.642 ( 0.000 2.153 -0.000) 2.153 2.727 ( 0.000 0.866 -0.000) 0.866 2.788 ( -0.000 -5.903 0.000) 5.903 4.090 ( -0.000 -2.062 0.000) 2.062 4.407 ( -0.000 -0.285 0.000) 0.285 4.744 ( -0.000 -7.825 0.000) 7.825 4.790 ( 0.000 1.944 -0.000) 1.944 5.160 ( -0.000 -2.211 0.000) 2.211 5.360 ( -0.000 -7.678 0.000) 7.678 5.848 ( -0.000 -10.386 0.000) 10.386 6.766 ( -0.000 -11.078 0.000) 11.078 8.140 ( -0.000 -33.973 0.000) 33.973 8.423 ( 0.000 10.912 -0.000) 10.912 9.560 ( -0.000 -4.896 0.000) 4.896 10.140 ( 0.000 7.830 -0.000) 7.830 10.315 ( 0.000 5.411 -0.000) 5.411 10.555 ( -0.000 -0.197 0.000) 0.197 12.032 ( -0.000 -16.478 0.000) 16.478 12.395 ( 0.000 19.440 -0.000) 19.440 13.054 ( 0.000 5.601 -0.000) 5.601 13.462 ( -0.000 -1.230 0.000) 1.230 15.126 ( 0.000 3.527 -0.000) 3.527 18.916 ( -0.000 -5.461 0.000) 5.461 19.875 ( -0.000 -16.307 0.000) 16.307 ======================= Grid point 340 (111/126) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( -6.745 -4.796 -0.000) 8.276 2.615 ( 0.286 -5.145 0.000) 5.153 3.026 ( 18.607 -6.731 0.000) 19.787 3.945 ( -4.081 -6.816 0.000) 7.944 4.190 ( -24.159 -1.496 -0.000) 24.205 4.261 ( -21.332 -11.328 -0.000) 24.153 4.605 ( -5.617 -2.103 -0.000) 5.998 5.040 ( 0.552 -9.679 0.000) 9.695 5.259 ( 2.091 -5.138 0.000) 5.547 5.573 ( 1.580 -15.858 0.000) 15.936 6.734 ( 30.980 -24.900 0.000) 39.747 7.541 ( 15.148 -38.063 0.000) 40.966 8.740 ( 7.251 10.272 -0.000) 12.573 9.451 ( 2.752 -8.415 0.000) 8.854 10.282 ( 4.161 1.926 0.000) 4.585 10.458 ( 2.116 4.868 -0.000) 5.308 10.598 ( 8.477 -3.558 0.000) 9.193 11.649 ( -1.935 -17.684 0.000) 17.790 12.730 ( -4.922 17.933 -0.000) 18.597 13.122 ( -5.875 6.130 -0.000) 8.491 13.873 ( 31.948 5.585 0.000) 32.433 15.330 ( 9.077 3.446 0.000) 9.709 18.657 ( 7.914 -24.760 0.000) 25.994 19.405 ( -0.288 -28.155 0.000) 28.156 ======================= Grid point 342 (112/126) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 2.939 -1.365 0.000) 3.241 2.458 ( -1.051 -8.148 0.000) 8.216 3.255 ( 12.505 -2.168 0.000) 12.692 3.562 ( -21.932 -2.612 -0.000) 22.087 3.684 ( -11.885 -3.862 -0.000) 12.497 3.693 ( -2.326 -8.718 0.000) 9.023 4.622 ( 6.219 0.441 0.000) 6.234 4.819 ( -1.377 -9.722 0.000) 9.819 5.225 ( 6.675 -5.986 0.000) 8.966 5.321 ( 4.638 -13.457 0.000) 14.234 6.918 ( 37.637 -27.110 0.000) 46.384 7.168 ( 24.437 -38.492 0.000) 45.594 9.078 ( 10.432 3.520 0.000) 11.009 9.309 ( 1.943 -10.422 0.000) 10.602 10.404 ( 7.126 -1.687 0.000) 7.323 10.491 ( 3.448 -5.905 0.000) 6.838 10.845 ( 12.624 4.303 0.000) 13.338 11.235 ( -3.987 -15.814 0.000) 16.309 12.951 ( -5.633 14.045 -0.000) 15.133 13.082 ( -9.365 5.253 -0.000) 10.738 14.782 ( 35.293 8.197 0.000) 36.233 15.407 ( 0.693 -12.389 0.000) 12.408 18.425 ( 25.407 -24.516 0.000) 35.306 18.773 ( 6.779 -35.375 0.000) 36.019 ======================= Grid point 376 (113/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 0.000 0.000 -20.814) 20.814 1.588 ( 0.000 0.000 -20.814) 20.814 2.125 ( 0.000 0.000 -33.140) 33.140 3.221 ( 0.000 0.000 -2.264) 2.264 3.221 ( 0.000 0.000 -2.264) 2.264 3.597 ( -0.000 -0.000 6.805) 6.805 3.597 ( -0.000 -0.000 6.805) 6.805 4.430 ( 0.000 0.000 -12.559) 12.559 4.708 ( -0.000 -0.000 1.412) 1.412 4.708 ( -0.000 -0.000 1.412) 1.412 5.344 ( -0.000 -0.000 26.578) 26.578 5.346 ( -0.000 -0.000 33.498) 33.498 9.028 ( -0.000 -0.000 5.365) 5.365 9.028 ( -0.000 -0.000 5.365) 5.365 10.026 ( 0.000 0.000 -5.335) 5.335 10.026 ( 0.000 0.000 -5.335) 5.335 10.763 ( -0.000 -0.000 14.338) 14.338 11.658 ( -0.000 -0.000 15.649) 15.649 13.780 ( -0.000 -0.000 5.429) 5.429 13.780 ( -0.000 -0.000 5.429) 5.429 15.086 ( 0.000 0.000 -19.626) 19.626 15.513 ( 0.000 0.000 -3.516) 3.516 15.513 ( 0.000 0.000 -3.516) 3.516 16.114 ( -0.000 -0.000 8.257) 8.257 ======================= Grid point 387 (114/126) ======================= q-point: (-0.49 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 0.000 -0.810 -28.403) 28.414 2.236 ( 0.000 -11.780 -7.968) 14.222 3.104 ( -0.000 -6.490 24.950) 25.780 3.550 ( 0.000 -11.060 -1.098) 11.114 3.871 ( -0.000 -16.719 3.154) 17.014 3.952 ( 0.000 -24.077 -18.476) 30.349 4.227 ( 0.000 -15.719 -3.275) 16.056 4.746 ( -0.000 -2.443 0.951) 2.621 4.845 ( 0.000 -14.822 -4.022) 15.358 4.937 ( -0.000 -20.886 11.071) 23.638 5.165 ( -0.000 -15.065 26.802) 30.746 5.703 ( -0.000 -38.863 6.669) 39.431 8.971 ( -0.000 0.998 4.567) 4.675 9.094 ( -0.000 -6.905 2.760) 7.436 10.148 ( 0.000 -0.895 -5.299) 5.374 10.235 ( 0.000 -5.506 -2.848) 6.199 10.579 ( 0.000 4.026 -8.598) 9.494 11.359 ( -0.000 -4.474 17.403) 17.969 13.166 ( 0.000 19.400 -22.025) 29.351 13.617 ( -0.000 3.205 2.938) 4.348 14.126 ( -0.000 22.686 4.995) 23.229 15.457 ( 0.000 5.012 -1.801) 5.326 16.835 ( -0.000 -47.348 -3.372) 47.468 17.870 ( -0.000 -48.824 13.060) 50.541 ======================= Grid point 388 (115/126) ======================= q-point: (-0.49 -0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( -3.636 3.636 -23.570) 24.124 2.206 ( 11.671 -11.671 -9.879) 19.235 3.014 ( 6.858 -6.858 -6.884) 11.893 3.281 ( -1.913 1.913 14.488) 14.738 3.561 ( 6.733 -6.733 -8.234) 12.588 3.803 ( 14.355 -14.355 -10.466) 22.840 3.830 ( 12.543 -12.543 6.985) 19.064 4.579 ( 0.324 -0.324 3.984) 4.010 4.749 ( 8.010 -8.010 8.884) 14.396 4.972 ( 5.481 -5.481 8.940) 11.832 5.083 ( 20.566 -20.566 9.598) 30.628 5.199 ( 22.106 -22.106 12.997) 33.856 8.987 ( 2.013 -2.013 2.676) 3.907 9.013 ( 3.107 -3.107 4.137) 6.035 10.141 ( 1.513 -1.513 -4.205) 4.718 10.176 ( 3.164 -3.164 -2.653) 5.202 10.632 ( -2.043 2.043 -9.055) 9.505 11.313 ( 0.469 -0.469 19.058) 19.069 13.327 ( -14.895 14.895 -14.669) 25.668 13.692 ( -0.976 0.976 5.814) 5.976 14.861 ( -8.562 8.562 -6.107) 13.561 15.051 ( -3.953 3.953 4.888) 7.426 16.536 ( 27.670 -27.670 -12.333) 41.028 17.109 ( 32.572 -32.572 18.285) 49.561 ======================= Grid point 398 (116/126) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( -0.000 -4.963 0.000) 4.963 2.641 ( -0.000 -7.224 0.000) 7.224 2.678 ( -0.000 -5.233 0.000) 5.233 3.987 ( -0.000 -7.541 0.000) 7.541 4.388 ( -0.000 -1.426 0.000) 1.426 4.528 ( -0.000 -12.917 0.000) 12.917 4.807 ( -0.000 -0.244 0.000) 0.244 5.012 ( -0.000 -9.956 0.000) 9.956 5.233 ( -0.000 -6.257 0.000) 6.257 5.550 ( -0.000 -18.054 0.000) 18.054 6.333 ( -0.000 -29.122 0.000) 29.122 7.371 ( -0.000 -39.543 0.000) 39.543 8.663 ( 0.000 10.920 -0.000) 10.920 9.420 ( -0.000 -8.272 0.000) 8.272 10.239 ( 0.000 2.019 -0.000) 2.019 10.440 ( 0.000 6.662 -0.000) 6.662 10.503 ( -0.000 -4.483 0.000) 4.483 11.670 ( -0.000 -17.425 0.000) 17.425 12.790 ( 0.000 18.106 -0.000) 18.106 13.235 ( 0.000 11.767 -0.000) 11.767 13.468 ( 0.000 1.652 -0.000) 1.652 15.226 ( 0.000 5.795 -0.000) 5.795 18.575 ( -0.000 -26.943 0.000) 26.943 19.412 ( -0.000 -28.555 0.000) 28.555 ======================= Grid point 400 (117/126) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -4.745 -4.182 -0.000) 6.325 2.463 ( 0.319 -8.766 0.000) 8.772 2.893 ( 19.152 -5.135 0.000) 19.829 3.731 ( -4.414 -13.123 0.000) 13.846 4.010 ( -15.827 -12.197 -0.000) 19.982 4.136 ( -24.731 -4.352 -0.000) 25.111 4.550 ( -2.205 -3.693 0.000) 4.301 4.818 ( 1.660 -11.705 0.000) 11.822 5.114 ( 3.768 -8.525 0.000) 9.321 5.206 ( 5.741 -18.259 0.000) 19.140 6.130 ( 36.698 -31.675 0.000) 48.478 6.712 ( 17.600 -41.303 0.000) 44.896 8.906 ( 5.759 5.507 0.000) 7.968 9.261 ( 2.172 -9.307 0.000) 9.557 10.283 ( 4.062 -1.448 0.000) 4.312 10.420 ( 2.917 -6.273 0.000) 6.918 10.653 ( 5.900 7.019 -0.000) 9.169 11.308 ( -2.660 -14.525 0.000) 14.766 13.074 ( -5.365 14.974 -0.000) 15.906 13.271 ( -9.614 7.968 -0.000) 12.486 14.053 ( 31.787 12.087 0.000) 34.008 15.378 ( 1.775 0.158 0.000) 1.782 17.992 ( 15.082 -37.086 0.000) 40.035 18.697 ( 1.349 -39.585 0.000) 39.608 ======================= Grid point 402 (118/126) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 2.967 -3.435 0.000) 4.539 2.303 ( 3.435 -2.967 0.000) 4.539 3.270 ( -2.707 -17.604 0.000) 17.811 3.270 ( 17.604 2.707 0.000) 17.811 3.704 ( -5.637 4.997 0.000) 7.533 3.704 ( -4.997 5.637 0.000) 7.533 4.612 ( 3.867 -8.195 0.000) 9.061 4.612 ( 8.195 -3.867 0.000) 9.061 5.067 ( 9.033 -9.802 0.000) 13.329 5.067 ( 9.802 -9.033 0.000) 13.329 6.338 ( 27.633 -40.557 0.000) 49.076 6.338 ( 40.557 -27.633 0.000) 49.076 9.107 ( 0.589 -8.205 0.000) 8.227 9.107 ( 8.205 -0.589 0.000) 8.227 10.349 ( 4.110 -5.711 0.000) 7.036 10.349 ( 5.711 -4.110 0.000) 7.036 10.960 ( -0.578 -5.181 0.000) 5.213 10.960 ( 5.181 0.578 0.000) 5.213 13.214 ( -9.447 8.971 0.000) 13.028 13.214 ( -8.971 9.447 0.000) 13.028 14.995 ( -10.725 -25.021 0.000) 27.223 14.995 ( 25.021 10.725 0.000) 27.223 17.991 ( 20.123 -33.876 0.000) 39.402 17.991 ( 33.876 -20.123 0.000) 39.402 ======================= Grid point 447 (119/126) ======================= q-point: (-0.45 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 0.000 6.839 -22.552) 23.566 2.017 ( 0.000 -8.383 -11.079) 13.894 2.938 ( 0.000 -9.503 -6.832) 11.704 3.349 ( 0.000 -7.547 -1.745) 7.747 3.490 ( 0.000 -18.225 -8.378) 20.058 3.577 ( -0.000 -10.498 5.106) 11.674 3.722 ( -0.000 -24.349 -0.629) 24.357 4.632 ( -0.000 -4.577 10.882) 11.806 4.664 ( -0.000 -9.308 14.268) 17.036 4.701 ( -0.000 -1.647 0.946) 1.899 4.936 ( -0.000 -12.652 10.367) 16.357 5.027 ( -0.000 -18.876 13.989) 23.494 8.961 ( -0.000 -1.280 3.504) 3.731 8.982 ( -0.000 -3.694 2.969) 4.739 10.123 ( 0.000 -1.083 -3.511) 3.674 10.144 ( 0.000 -3.079 -3.053) 4.336 10.655 ( 0.000 2.941 -7.388) 7.952 11.311 ( -0.000 -0.709 19.020) 19.033 13.533 ( 0.000 14.138 -6.382) 15.511 13.671 ( -0.000 1.880 3.214) 3.723 14.720 ( 0.000 35.273 -2.978) 35.398 15.540 ( 0.000 2.782 -1.971) 3.410 15.966 ( 0.000 -32.940 -6.330) 33.543 16.797 ( -0.000 -52.628 10.983) 53.762 ======================= Grid point 458 (120/126) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -0.000 -9.004 0.000) 9.004 2.524 ( -0.000 -9.169 0.000) 9.169 2.537 ( -0.000 -1.639 0.000) 1.639 3.792 ( -0.000 -10.794 0.000) 10.794 4.211 ( -0.000 -17.208 0.000) 17.208 4.337 ( -0.000 -4.364 0.000) 4.364 4.780 ( -0.000 -12.488 0.000) 12.488 4.783 ( -0.000 -1.894 0.000) 1.894 5.075 ( -0.000 -8.573 0.000) 8.573 5.116 ( -0.000 -22.914 0.000) 22.914 5.611 ( -0.000 -38.436 0.000) 38.436 6.514 ( -0.000 -42.274 0.000) 42.274 8.846 ( 0.000 6.314 -0.000) 6.314 9.236 ( -0.000 -8.933 0.000) 8.933 10.241 ( -0.000 -1.412 0.000) 1.412 10.387 ( -0.000 -6.161 0.000) 6.161 10.593 ( 0.000 7.913 -0.000) 7.913 11.337 ( -0.000 -14.076 0.000) 14.076 13.137 ( 0.000 15.084 -0.000) 15.084 13.520 ( 0.000 3.123 -0.000) 3.123 13.553 ( 0.000 19.191 -0.000) 19.191 15.355 ( 0.000 6.286 -0.000) 6.286 17.831 ( -0.000 -43.150 0.000) 43.150 18.687 ( -0.000 -40.811 0.000) 40.811 ======================= Grid point 460 (121/126) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( -1.483 -3.862 0.000) 4.137 2.282 ( 1.295 -7.810 0.000) 7.917 2.866 ( 18.750 3.946 0.000) 19.161 3.419 ( -9.610 -16.440 0.000) 19.043 3.788 ( -3.980 -8.286 0.000) 9.193 3.980 ( -17.414 -11.230 -0.000) 20.721 4.411 ( 7.143 -10.462 0.000) 12.668 4.537 ( 4.556 -15.614 0.000) 16.265 4.891 ( 7.214 -10.028 0.000) 12.353 4.929 ( 3.318 -8.499 0.000) 9.123 5.494 ( 39.034 -27.180 0.000) 47.564 5.846 ( 18.280 -41.041 0.000) 44.928 8.971 ( 4.454 1.004 0.000) 4.566 9.084 ( 1.437 -7.331 0.000) 7.470 10.238 ( 3.748 -2.501 0.000) 4.506 10.289 ( 2.277 -5.785 0.000) 6.217 10.805 ( 4.714 7.006 -0.000) 8.444 11.060 ( -3.551 -9.119 0.000) 9.786 13.351 ( -5.395 11.572 -0.000) 12.768 13.434 ( -10.094 7.170 -0.000) 12.382 14.398 ( 27.199 21.641 0.000) 34.758 15.283 ( -14.347 -10.493 -0.000) 17.774 17.243 ( 30.919 -31.188 0.000) 43.917 17.787 ( 5.044 -46.888 0.000) 47.159 ======================= Grid point 508 (122/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 0.000 0.000 -12.495) 12.495 1.923 ( 0.000 0.000 -12.495) 12.495 2.806 ( 0.000 0.000 -37.221) 37.221 3.265 ( 0.000 0.000 -2.151) 2.151 3.265 ( 0.000 0.000 -2.151) 2.151 3.465 ( -0.000 -0.000 6.055) 6.055 3.465 ( -0.000 -0.000 6.055) 6.055 4.536 ( -0.000 -0.000 40.161) 40.161 4.626 ( 0.000 0.000 -0.989) 0.989 4.683 ( -0.000 -0.000 0.948) 0.948 4.683 ( -0.000 -0.000 0.948) 0.948 4.927 ( -0.000 -0.000 15.029) 15.029 8.943 ( -0.000 -0.000 3.031) 3.031 8.943 ( -0.000 -0.000 3.031) 3.031 10.111 ( 0.000 0.000 -3.115) 3.115 10.111 ( 0.000 0.000 -3.115) 3.115 10.688 ( 0.000 0.000 -5.855) 5.855 11.307 ( -0.000 -0.000 19.313) 19.313 13.691 ( -0.000 -0.000 3.303) 3.303 13.691 ( -0.000 -0.000 3.303) 3.303 15.431 ( 0.000 0.000 -15.508) 15.508 15.569 ( 0.000 0.000 -2.026) 2.026 15.569 ( 0.000 0.000 -2.026) 2.026 15.930 ( -0.000 -0.000 10.314) 10.314 ======================= Grid point 521 (123/126) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -0.000 -8.799 0.000) 8.799 2.317 ( -0.000 -10.119 0.000) 10.119 2.608 ( 0.000 8.972 -0.000) 8.972 3.561 ( -0.000 -10.801 0.000) 10.801 3.838 ( -0.000 -17.758 0.000) 17.758 4.132 ( -0.000 -17.032 0.000) 17.032 4.478 ( -0.000 -16.844 0.000) 16.844 4.564 ( -0.000 -33.961 0.000) 33.961 4.736 ( -0.000 -2.432 0.000) 2.432 4.900 ( -0.000 -7.700 0.000) 7.700 4.926 ( -0.000 -19.162 0.000) 19.162 5.645 ( -0.000 -40.007 0.000) 40.007 8.925 ( 0.000 1.503 -0.000) 1.503 9.066 ( -0.000 -7.045 0.000) 7.045 10.199 ( -0.000 -2.276 0.000) 2.276 10.264 ( -0.000 -5.371 0.000) 5.371 10.757 ( 0.000 7.462 -0.000) 7.462 11.099 ( -0.000 -8.693 0.000) 8.693 13.411 ( 0.000 11.139 -0.000) 11.139 13.587 ( 0.000 3.025 -0.000) 3.025 14.047 ( 0.000 28.595 -0.000) 28.595 15.476 ( 0.000 5.123 -0.000) 5.123 16.871 ( -0.000 -46.283 0.000) 46.283 17.741 ( -0.000 -49.223 0.000) 49.223 ======================= Grid point 523 (124/126) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 3.813 -3.829 0.000) 5.404 2.162 ( 3.829 -3.813 0.000) 5.404 3.082 ( -15.574 -13.879 0.000) 20.861 3.082 ( 13.879 15.574 0.000) 20.861 3.692 ( 3.029 -12.221 0.000) 12.591 3.692 ( 12.221 -3.029 0.000) 12.591 4.171 ( 13.737 -15.389 0.000) 20.628 4.171 ( 15.389 -13.737 0.000) 20.628 4.784 ( 3.174 -3.882 0.000) 5.015 4.784 ( 3.882 -3.174 0.000) 5.015 5.071 ( 13.433 -30.283 0.000) 33.129 5.071 ( 30.283 -13.433 0.000) 33.129 8.966 ( 1.090 -3.742 0.000) 3.897 8.966 ( 3.742 -1.090 0.000) 3.897 10.193 ( 1.952 -2.970 0.000) 3.554 10.193 ( 2.970 -1.952 0.000) 3.554 10.926 ( -0.994 -0.765 0.000) 1.254 10.926 ( 0.765 0.994 0.000) 1.254 13.552 ( -6.075 5.341 0.000) 8.089 13.552 ( -5.341 6.075 0.000) 8.089 14.962 ( -31.774 -16.834 -0.000) 35.957 14.962 ( 16.834 31.774 -0.000) 35.957 16.795 ( 15.850 -43.128 0.000) 45.948 16.795 ( 43.128 -15.850 0.000) 45.948 ======================= Grid point 583 (125/126) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -0.000 -5.480 0.000) 5.480 2.131 ( -0.000 -7.079 0.000) 7.079 2.912 ( 0.000 19.760 -0.000) 19.760 3.370 ( -0.000 -6.908 0.000) 6.908 3.519 ( -0.000 -11.714 0.000) 11.714 3.680 ( -0.000 -23.138 0.000) 23.138 3.880 ( -0.000 -24.763 0.000) 24.763 4.060 ( -0.000 -23.827 0.000) 23.827 4.691 ( -0.000 -1.648 0.000) 1.648 4.752 ( -0.000 -2.631 0.000) 2.631 4.769 ( -0.000 -4.745 0.000) 4.745 4.942 ( -0.000 -24.579 0.000) 24.579 8.926 ( -0.000 -0.858 0.000) 0.858 8.952 ( -0.000 -3.753 0.000) 3.753 10.158 ( -0.000 -1.445 0.000) 1.445 10.175 ( -0.000 -3.020 0.000) 3.020 10.886 ( 0.000 4.489 -0.000) 4.489 10.971 ( -0.000 -3.758 0.000) 3.758 13.593 ( 0.000 6.114 -0.000) 6.114 13.638 ( 0.000 1.793 -0.000) 1.793 14.748 ( 0.000 38.633 -0.000) 38.633 15.560 ( 0.000 2.835 -0.000) 2.835 16.038 ( -0.000 -30.541 0.000) 30.541 16.684 ( -0.000 -51.263 0.000) 51.263 ======================= Grid point 646 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 0.000 0.000 -0.000) 0.000 2.052 ( 0.000 0.000 -0.000) 0.000 3.295 ( 0.000 0.000 -0.000) 0.000 3.295 ( 0.000 0.000 -0.000) 0.000 3.391 ( 0.000 0.000 -0.000) 0.000 3.391 ( 0.000 0.000 -0.000) 0.000 3.624 ( 0.000 0.000 -45.399) 45.399 3.624 ( -0.000 -0.000 45.399) 45.399 4.673 ( 0.000 0.000 -0.000) 0.000 4.673 ( 0.000 0.000 -0.000) 0.000 4.731 ( 0.000 0.000 -6.228) 6.228 4.731 ( -0.000 -0.000 6.228) 6.228 8.913 ( 0.000 0.000 -0.000) 0.000 8.913 ( 0.000 0.000 -0.000) 0.000 10.143 ( 0.000 0.000 -0.000) 0.000 10.143 ( 0.000 0.000 -0.000) 0.000 10.934 ( 0.000 0.000 -17.273) 17.273 10.934 ( -0.000 -0.000 17.273) 17.273 13.658 ( 0.000 0.000 -0.000) 0.000 13.658 ( 0.000 0.000 -0.000) 0.000 15.590 ( 0.000 0.000 -0.000) 0.000 15.590 ( 0.000 0.000 -0.000) 0.000 15.706 ( 0.000 0.000 -12.526) 12.526 15.706 ( -0.000 -0.000 12.526) 12.526 =================== 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 3/29040 10.0 594.296 594.296 333.202 -0.000 -0.000 0.000 3/29040 20.0 136.157 136.157 42.884 -0.000 0.000 0.000 3/29040 30.0 43.356 43.356 15.609 -0.000 0.000 0.000 3/29040 40.0 21.207 21.207 8.746 -0.000 0.000 0.000 3/29040 50.0 13.081 13.081 5.995 -0.000 0.000 0.000 3/29040 60.0 9.179 9.179 4.566 -0.000 0.000 0.000 3/29040 70.0 6.966 6.966 3.701 -0.000 0.000 0.000 3/29040 80.0 5.575 5.575 3.124 -0.000 0.000 0.000 3/29040 90.0 4.639 4.639 2.715 -0.000 0.000 0.000 3/29040 100.0 3.979 3.979 2.412 -0.000 -0.000 0.000 3/29040 110.0 3.495 3.495 2.179 -0.000 -0.000 0.000 3/29040 120.0 3.129 3.129 1.995 -0.000 -0.000 0.000 3/29040 130.0 2.844 2.844 1.846 -0.000 -0.000 0.000 3/29040 140.0 2.617 2.617 1.722 -0.000 -0.000 0.000 3/29040 150.0 2.433 2.433 1.617 -0.000 -0.000 0.000 3/29040 160.0 2.279 2.279 1.528 -0.000 -0.000 0.000 3/29040 170.0 2.150 2.150 1.450 -0.000 -0.000 0.000 3/29040 180.0 2.038 2.038 1.381 -0.000 -0.000 0.000 3/29040 190.0 1.941 1.941 1.320 -0.000 -0.000 0.000 3/29040 200.0 1.855 1.855 1.264 -0.000 -0.000 0.000 3/29040 210.0 1.778 1.778 1.214 -0.000 -0.000 0.000 3/29040 220.0 1.709 1.709 1.169 -0.000 -0.000 0.000 3/29040 230.0 1.646 1.646 1.127 -0.000 -0.000 0.000 3/29040 240.0 1.589 1.589 1.088 -0.000 -0.000 0.000 3/29040 250.0 1.536 1.536 1.052 -0.000 -0.000 0.000 3/29040 260.0 1.487 1.487 1.019 -0.000 -0.000 0.000 3/29040 270.0 1.441 1.441 0.987 -0.000 -0.000 0.000 3/29040 280.0 1.398 1.398 0.958 -0.000 -0.000 0.000 3/29040 290.0 1.358 1.358 0.930 -0.000 -0.000 0.000 3/29040 300.0 1.320 1.320 0.904 -0.000 -0.000 0.000 3/29040 310.0 1.284 1.284 0.880 -0.000 -0.000 0.000 3/29040 320.0 1.250 1.250 0.856 -0.000 -0.000 0.000 3/29040 330.0 1.218 1.218 0.834 -0.000 -0.000 0.000 3/29040 340.0 1.188 1.188 0.813 -0.000 -0.000 0.000 3/29040 350.0 1.159 1.159 0.793 -0.000 -0.000 0.000 3/29040 360.0 1.132 1.132 0.774 -0.000 -0.000 0.000 3/29040 370.0 1.105 1.105 0.756 -0.000 -0.000 0.000 3/29040 380.0 1.080 1.080 0.739 -0.000 -0.000 0.000 3/29040 390.0 1.056 1.056 0.722 -0.000 -0.000 0.000 3/29040 400.0 1.033 1.033 0.706 -0.000 -0.000 0.000 3/29040 410.0 1.011 1.011 0.691 -0.000 -0.000 0.000 3/29040 420.0 0.990 0.990 0.677 -0.000 -0.000 0.000 3/29040 430.0 0.970 0.970 0.663 -0.000 -0.000 0.000 3/29040 440.0 0.950 0.950 0.649 -0.000 -0.000 0.000 3/29040 450.0 0.931 0.931 0.636 -0.000 -0.000 0.000 3/29040 460.0 0.913 0.913 0.624 -0.000 -0.000 0.000 3/29040 470.0 0.896 0.896 0.612 -0.000 -0.000 0.000 3/29040 480.0 0.879 0.879 0.600 -0.000 -0.000 0.000 3/29040 490.0 0.863 0.863 0.589 -0.000 -0.000 0.000 3/29040 500.0 0.847 0.847 0.578 -0.000 -0.000 0.000 3/29040 510.0 0.832 0.832 0.568 -0.000 -0.000 0.000 3/29040 520.0 0.818 0.818 0.558 -0.000 -0.000 0.000 3/29040 530.0 0.804 0.804 0.548 -0.000 -0.000 0.000 3/29040 540.0 0.790 0.790 0.539 -0.000 -0.000 0.000 3/29040 550.0 0.777 0.777 0.530 -0.000 -0.000 0.000 3/29040 560.0 0.764 0.764 0.521 -0.000 -0.000 0.000 3/29040 570.0 0.752 0.752 0.513 -0.000 -0.000 0.000 3/29040 580.0 0.740 0.740 0.504 -0.000 -0.000 0.000 3/29040 590.0 0.728 0.728 0.497 -0.000 -0.000 0.000 3/29040 600.0 0.717 0.717 0.489 -0.000 -0.000 0.000 3/29040 610.0 0.706 0.706 0.481 -0.000 -0.000 0.000 3/29040 620.0 0.695 0.695 0.474 -0.000 -0.000 0.000 3/29040 630.0 0.685 0.685 0.467 -0.000 -0.000 0.000 3/29040 640.0 0.675 0.675 0.460 -0.000 -0.000 0.000 3/29040 650.0 0.665 0.665 0.453 -0.000 -0.000 0.000 3/29040 660.0 0.656 0.656 0.447 -0.000 -0.000 0.000 3/29040 670.0 0.647 0.647 0.441 -0.000 -0.000 0.000 3/29040 680.0 0.638 0.638 0.435 -0.000 -0.000 0.000 3/29040 690.0 0.629 0.629 0.429 -0.000 -0.000 0.000 3/29040 700.0 0.621 0.621 0.423 -0.000 -0.000 0.000 3/29040 710.0 0.612 0.612 0.417 -0.000 -0.000 0.000 3/29040 720.0 0.604 0.604 0.412 -0.000 -0.000 0.000 3/29040 730.0 0.596 0.596 0.406 -0.000 -0.000 0.000 3/29040 740.0 0.589 0.589 0.401 -0.000 -0.000 0.000 3/29040 750.0 0.581 0.581 0.396 -0.000 -0.000 0.000 3/29040 760.0 0.574 0.574 0.391 -0.000 -0.000 0.000 3/29040 770.0 0.567 0.567 0.386 -0.000 -0.000 0.000 3/29040 780.0 0.560 0.560 0.381 -0.000 -0.000 0.000 3/29040 790.0 0.553 0.553 0.377 -0.000 -0.000 0.000 3/29040 800.0 0.547 0.547 0.372 -0.000 -0.000 0.000 3/29040 810.0 0.540 0.540 0.368 -0.000 -0.000 0.000 3/29040 820.0 0.534 0.534 0.363 -0.000 -0.000 0.000 3/29040 830.0 0.528 0.528 0.359 -0.000 -0.000 0.000 3/29040 840.0 0.522 0.522 0.355 -0.000 -0.000 0.000 3/29040 850.0 0.516 0.516 0.351 -0.000 -0.000 0.000 3/29040 860.0 0.510 0.510 0.347 -0.000 -0.000 0.000 3/29040 870.0 0.504 0.504 0.343 -0.000 -0.000 0.000 3/29040 880.0 0.499 0.499 0.340 -0.000 -0.000 0.000 3/29040 890.0 0.493 0.493 0.336 -0.000 -0.000 0.000 3/29040 900.0 0.488 0.488 0.332 -0.000 -0.000 0.000 3/29040 910.0 0.483 0.483 0.329 -0.000 -0.000 0.000 3/29040 920.0 0.478 0.478 0.325 -0.000 -0.000 0.000 3/29040 930.0 0.473 0.473 0.322 -0.000 -0.000 0.000 3/29040 940.0 0.468 0.468 0.319 -0.000 -0.000 0.000 3/29040 950.0 0.463 0.463 0.315 -0.000 -0.000 0.000 3/29040 960.0 0.459 0.459 0.312 -0.000 -0.000 0.000 3/29040 970.0 0.454 0.454 0.309 -0.000 -0.000 0.000 3/29040 980.0 0.449 0.449 0.306 -0.000 -0.000 0.000 3/29040 990.0 0.445 0.445 0.303 -0.000 -0.000 0.000 3/29040 1000.0 0.441 0.441 0.300 -0.000 -0.000 0.000 3/29040 Thermal conductivity related properties were written into "kappa-m111110.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:49:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|