----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:42:49]------------------------- 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 -2.359461029999999 2.359461029999999 5.463531700000000 b 2.359461029999999 -2.359461029999999 5.463531700000000 c 2.359461029999999 2.359461029999999 -5.463531700000000 Atomic positions (fractional): *1 O 0.71869757217787 0.71869757217787 0.00000000000000 15.999 2 O 0.46869757217787 0.96869757217787 0.50000000000000 15.999 3 O 0.28130242782213 0.28130242782213 0.00000000000000 15.999 4 O 0.03130242782213 0.53130242782213 0.50000000000000 15.999 *5 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *7 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 8 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.718922059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.718922059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.927063400000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.21869757217787 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.46869757217787 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.28130242782213 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.03130242782213 15.999 > 4 5 O 0.00000000000000 0.00000000000000 0.71869757217787 15.999 > 1 6 O 0.00000000000000 0.50000000000000 0.96869757217787 15.999 > 2 7 O 0.50000000000000 0.50000000000000 0.78130242782213 15.999 > 3 8 O 0.00000000000000 0.50000000000000 0.53130242782213 15.999 > 4 *9 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 5 10 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 6 11 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 5 12 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 6 *13 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 > 7 14 Nd 0.50000000000000 0.00000000000000 0.25000000000000 144.242 > 8 15 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 7 16 Nd 0.00000000000000 0.50000000000000 0.75000000000000 144.242 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.156766179999996 0.000000000000000 0.000000000000000 b 0.000000000000000 14.156766179999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.927063400000000 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.21869757217787 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.21869757217787 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.21869757217787 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.21869757217787 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.21869757217787 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.21869757217787 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.21869757217787 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.21869757217787 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.21869757217787 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.46869757217787 15.999 > 2 11 O 0.50000000000000 0.00000000000000 0.46869757217787 15.999 > 2 12 O 0.83333333333333 0.00000000000000 0.46869757217787 15.999 > 2 13 O 0.16666666666667 0.33333333333333 0.46869757217787 15.999 > 2 14 O 0.50000000000000 0.33333333333333 0.46869757217787 15.999 > 2 15 O 0.83333333333333 0.33333333333333 0.46869757217787 15.999 > 2 16 O 0.16666666666667 0.66666666666667 0.46869757217787 15.999 > 2 17 O 0.50000000000000 0.66666666666667 0.46869757217787 15.999 > 2 18 O 0.83333333333333 0.66666666666667 0.46869757217787 15.999 > 2 19 O 0.00000000000000 0.00000000000000 0.28130242782213 15.999 > 3 20 O 0.33333333333333 0.00000000000000 0.28130242782213 15.999 > 3 21 O 0.66666666666667 0.00000000000000 0.28130242782213 15.999 > 3 22 O 0.00000000000000 0.33333333333333 0.28130242782213 15.999 > 3 23 O 0.33333333333333 0.33333333333333 0.28130242782213 15.999 > 3 24 O 0.66666666666667 0.33333333333333 0.28130242782213 15.999 > 3 25 O 0.00000000000000 0.66666666666667 0.28130242782213 15.999 > 3 26 O 0.33333333333333 0.66666666666667 0.28130242782213 15.999 > 3 27 O 0.66666666666667 0.66666666666667 0.28130242782213 15.999 > 3 28 O 0.16666666666667 0.00000000000000 0.03130242782213 15.999 > 4 29 O 0.50000000000000 0.00000000000000 0.03130242782213 15.999 > 4 30 O 0.83333333333333 0.00000000000000 0.03130242782213 15.999 > 4 31 O 0.16666666666667 0.33333333333333 0.03130242782213 15.999 > 4 32 O 0.50000000000000 0.33333333333333 0.03130242782213 15.999 > 4 33 O 0.83333333333333 0.33333333333333 0.03130242782213 15.999 > 4 34 O 0.16666666666667 0.66666666666667 0.03130242782213 15.999 > 4 35 O 0.50000000000000 0.66666666666667 0.03130242782213 15.999 > 4 36 O 0.83333333333333 0.66666666666667 0.03130242782213 15.999 > 4 37 O 0.00000000000000 0.00000000000000 0.71869757217787 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.71869757217787 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.71869757217787 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.71869757217787 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.71869757217787 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.71869757217787 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.71869757217787 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.71869757217787 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.71869757217787 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.96869757217787 15.999 > 2 47 O 0.33333333333333 0.16666666666667 0.96869757217787 15.999 > 2 48 O 0.66666666666667 0.16666666666667 0.96869757217787 15.999 > 2 49 O 0.00000000000000 0.50000000000000 0.96869757217787 15.999 > 2 50 O 0.33333333333333 0.50000000000000 0.96869757217787 15.999 > 2 51 O 0.66666666666667 0.50000000000000 0.96869757217787 15.999 > 2 52 O 0.00000000000000 0.83333333333333 0.96869757217787 15.999 > 2 53 O 0.33333333333333 0.83333333333333 0.96869757217787 15.999 > 2 54 O 0.66666666666667 0.83333333333333 0.96869757217787 15.999 > 2 55 O 0.16666666666667 0.16666666666667 0.78130242782213 15.999 > 3 56 O 0.50000000000000 0.16666666666667 0.78130242782213 15.999 > 3 57 O 0.83333333333333 0.16666666666667 0.78130242782213 15.999 > 3 58 O 0.16666666666667 0.50000000000000 0.78130242782213 15.999 > 3 59 O 0.50000000000000 0.50000000000000 0.78130242782213 15.999 > 3 60 O 0.83333333333333 0.50000000000000 0.78130242782213 15.999 > 3 61 O 0.16666666666667 0.83333333333333 0.78130242782213 15.999 > 3 62 O 0.50000000000000 0.83333333333333 0.78130242782213 15.999 > 3 63 O 0.83333333333333 0.83333333333333 0.78130242782213 15.999 > 3 64 O 0.00000000000000 0.16666666666667 0.53130242782213 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.53130242782213 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.53130242782213 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.53130242782213 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.53130242782213 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.53130242782213 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.53130242782213 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.53130242782213 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.53130242782213 15.999 > 4 *73 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 5 74 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 5 75 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 5 76 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 5 77 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 5 78 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 5 79 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 5 80 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 5 81 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 5 82 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 6 83 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 6 84 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 6 85 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 6 86 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 6 87 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 6 88 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 6 89 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 6 90 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 6 91 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 5 92 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 5 93 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 5 94 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 5 95 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 5 96 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 5 97 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 5 98 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 5 99 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 5 100 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 6 101 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 6 102 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 6 103 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 6 104 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 6 105 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 6 106 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 6 107 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 6 108 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 6 *109 Nd 0.16666666666667 0.16666666666667 0.00000000000000 144.242 > 7 110 Nd 0.50000000000000 0.16666666666667 0.00000000000000 144.242 > 7 111 Nd 0.83333333333333 0.16666666666667 0.00000000000000 144.242 > 7 112 Nd 0.16666666666667 0.50000000000000 0.00000000000000 144.242 > 7 113 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 > 7 114 Nd 0.83333333333333 0.50000000000000 0.00000000000000 144.242 > 7 115 Nd 0.16666666666667 0.83333333333333 0.00000000000000 144.242 > 7 116 Nd 0.50000000000000 0.83333333333333 0.00000000000000 144.242 > 7 117 Nd 0.83333333333333 0.83333333333333 0.00000000000000 144.242 > 7 118 Nd 0.16666666666667 0.00000000000000 0.25000000000000 144.242 > 8 119 Nd 0.50000000000000 0.00000000000000 0.25000000000000 144.242 > 8 120 Nd 0.83333333333333 0.00000000000000 0.25000000000000 144.242 > 8 121 Nd 0.16666666666667 0.33333333333333 0.25000000000000 144.242 > 8 122 Nd 0.50000000000000 0.33333333333333 0.25000000000000 144.242 > 8 123 Nd 0.83333333333333 0.33333333333333 0.25000000000000 144.242 > 8 124 Nd 0.16666666666667 0.66666666666667 0.25000000000000 144.242 > 8 125 Nd 0.50000000000000 0.66666666666667 0.25000000000000 144.242 > 8 126 Nd 0.83333333333333 0.66666666666667 0.25000000000000 144.242 > 8 127 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 7 128 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 7 129 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 7 130 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 7 131 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 7 132 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 7 133 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 7 134 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 7 135 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 7 136 Nd 0.00000000000000 0.16666666666667 0.75000000000000 144.242 > 8 137 Nd 0.33333333333333 0.16666666666667 0.75000000000000 144.242 > 8 138 Nd 0.66666666666667 0.16666666666667 0.75000000000000 144.242 > 8 139 Nd 0.00000000000000 0.50000000000000 0.75000000000000 144.242 > 8 140 Nd 0.33333333333333 0.50000000000000 0.75000000000000 144.242 > 8 141 Nd 0.66666666666667 0.50000000000000 0.75000000000000 144.242 > 8 142 Nd 0.00000000000000 0.83333333333333 0.75000000000000 144.242 > 8 143 Nd 0.33333333333333 0.83333333333333 0.75000000000000 144.242 > 8 144 Nd 0.66666666666667 0.83333333333333 0.75000000000000 144.242 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9535255 0.0000000 0.0000000 0.0000000 3.9535255 0.0000000 0.0000000 0.0000000 4.0145236 -------------------------- Born effective charges -------------------------- 1 O -1.3829593 0.0000000 0.0000000 0.0000000 -3.5815409 0.0000000 0.0000000 0.0000000 -2.4284874 2 O -3.5815409 0.0000000 0.0000000 0.0000000 -1.3829593 0.0000000 0.0000000 0.0000000 -2.4284874 3 O -3.5815409 0.0000000 0.0000000 0.0000000 -1.3829593 0.0000000 0.0000000 0.0000000 -2.4284874 4 O -1.3829593 0.0000000 0.0000000 0.0000000 -3.5815409 0.0000000 0.0000000 0.0000000 -2.4284874 5 Na 1.0365062 0.0000000 0.0000000 0.0000000 1.0365062 0.0000000 0.0000000 0.0000000 1.0755711 6 Na 1.0365062 0.0000000 0.0000000 0.0000000 1.0365062 0.0000000 0.0000000 0.0000000 1.0755711 7 Nd 3.9279940 0.0000000 0.0000000 0.0000000 3.9279940 0.0000000 0.0000000 0.0000000 3.7814038 8 Nd 3.9279940 0.0000000 0.0000000 0.0000000 3.9279940 0.0000000 0.0000000 0.0000000 3.7814038 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.346 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.353 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 22:42:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:42:54]------------------------- 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 -2.359461029999999 2.359461029999999 5.463531700000000 b 2.359461029999999 -2.359461029999999 5.463531700000000 c 2.359461029999999 2.359461029999999 -5.463531700000000 Atomic positions (fractional): 1 O 0.71869757217787 0.71869757217787 0.00000000000000 15.999 2 O 0.46869757217787 0.96869757217787 0.50000000000000 15.999 3 O 0.28130242782213 0.28130242782213 0.00000000000000 15.999 4 O 0.03130242782213 0.53130242782213 0.50000000000000 15.999 5 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 7 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 8 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.156766179999996 0.000000000000000 0.000000000000000 b 0.000000000000000 14.156766179999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.927063400000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.21869757217787 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.21869757217787 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.21869757217787 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.21869757217787 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.21869757217787 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.21869757217787 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.21869757217787 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.21869757217787 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.21869757217787 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.46869757217787 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.46869757217787 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.46869757217787 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.46869757217787 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.46869757217787 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.46869757217787 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.46869757217787 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.46869757217787 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.46869757217787 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.28130242782213 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.28130242782213 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.28130242782213 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.28130242782213 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.28130242782213 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.28130242782213 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.28130242782213 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.28130242782213 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.28130242782213 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.03130242782213 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.03130242782213 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.03130242782213 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.03130242782213 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.03130242782213 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.03130242782213 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.03130242782213 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.03130242782213 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.03130242782213 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.71869757217787 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.71869757217787 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.71869757217787 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.71869757217787 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.71869757217787 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.71869757217787 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.71869757217787 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.71869757217787 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.71869757217787 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.96869757217787 15.999 > 10 47 O 0.33333333333333 0.16666666666667 0.96869757217787 15.999 > 10 48 O 0.66666666666667 0.16666666666667 0.96869757217787 15.999 > 10 49 O 0.00000000000000 0.50000000000000 0.96869757217787 15.999 > 10 50 O 0.33333333333333 0.50000000000000 0.96869757217787 15.999 > 10 51 O 0.66666666666667 0.50000000000000 0.96869757217787 15.999 > 10 52 O 0.00000000000000 0.83333333333333 0.96869757217787 15.999 > 10 53 O 0.33333333333333 0.83333333333333 0.96869757217787 15.999 > 10 54 O 0.66666666666667 0.83333333333333 0.96869757217787 15.999 > 10 55 O 0.16666666666667 0.16666666666667 0.78130242782213 15.999 > 19 56 O 0.50000000000000 0.16666666666667 0.78130242782213 15.999 > 19 57 O 0.83333333333333 0.16666666666667 0.78130242782213 15.999 > 19 58 O 0.16666666666667 0.50000000000000 0.78130242782213 15.999 > 19 59 O 0.50000000000000 0.50000000000000 0.78130242782213 15.999 > 19 60 O 0.83333333333333 0.50000000000000 0.78130242782213 15.999 > 19 61 O 0.16666666666667 0.83333333333333 0.78130242782213 15.999 > 19 62 O 0.50000000000000 0.83333333333333 0.78130242782213 15.999 > 19 63 O 0.83333333333333 0.83333333333333 0.78130242782213 15.999 > 19 64 O 0.00000000000000 0.16666666666667 0.53130242782213 15.999 > 28 65 O 0.33333333333333 0.16666666666667 0.53130242782213 15.999 > 28 66 O 0.66666666666667 0.16666666666667 0.53130242782213 15.999 > 28 67 O 0.00000000000000 0.50000000000000 0.53130242782213 15.999 > 28 68 O 0.33333333333333 0.50000000000000 0.53130242782213 15.999 > 28 69 O 0.66666666666667 0.50000000000000 0.53130242782213 15.999 > 28 70 O 0.00000000000000 0.83333333333333 0.53130242782213 15.999 > 28 71 O 0.33333333333333 0.83333333333333 0.53130242782213 15.999 > 28 72 O 0.66666666666667 0.83333333333333 0.53130242782213 15.999 > 28 73 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 73 74 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 73 75 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 73 76 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 73 77 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 73 78 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 73 79 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 73 80 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 73 81 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 73 82 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 82 83 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 82 84 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 82 85 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 82 86 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 82 87 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 82 88 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 82 89 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 82 90 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 82 91 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 73 92 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 73 93 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 73 94 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 73 95 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 73 96 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 73 97 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 73 98 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 73 99 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 73 100 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 82 101 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 82 102 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 82 103 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 82 104 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 82 105 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 82 106 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 82 107 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 82 108 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 82 109 Nd 0.16666666666667 0.16666666666667 0.00000000000000 144.242 > 109 110 Nd 0.50000000000000 0.16666666666667 0.00000000000000 144.242 > 109 111 Nd 0.83333333333333 0.16666666666667 0.00000000000000 144.242 > 109 112 Nd 0.16666666666667 0.50000000000000 0.00000000000000 144.242 > 109 113 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 > 109 114 Nd 0.83333333333333 0.50000000000000 0.00000000000000 144.242 > 109 115 Nd 0.16666666666667 0.83333333333333 0.00000000000000 144.242 > 109 116 Nd 0.50000000000000 0.83333333333333 0.00000000000000 144.242 > 109 117 Nd 0.83333333333333 0.83333333333333 0.00000000000000 144.242 > 109 118 Nd 0.16666666666667 0.00000000000000 0.25000000000000 144.242 > 118 119 Nd 0.50000000000000 0.00000000000000 0.25000000000000 144.242 > 118 120 Nd 0.83333333333333 0.00000000000000 0.25000000000000 144.242 > 118 121 Nd 0.16666666666667 0.33333333333333 0.25000000000000 144.242 > 118 122 Nd 0.50000000000000 0.33333333333333 0.25000000000000 144.242 > 118 123 Nd 0.83333333333333 0.33333333333333 0.25000000000000 144.242 > 118 124 Nd 0.16666666666667 0.66666666666667 0.25000000000000 144.242 > 118 125 Nd 0.50000000000000 0.66666666666667 0.25000000000000 144.242 > 118 126 Nd 0.83333333333333 0.66666666666667 0.25000000000000 144.242 > 118 127 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 109 128 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 109 129 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 109 130 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 109 131 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 109 132 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 109 133 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 109 134 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 109 135 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 109 136 Nd 0.00000000000000 0.16666666666667 0.75000000000000 144.242 > 118 137 Nd 0.33333333333333 0.16666666666667 0.75000000000000 144.242 > 118 138 Nd 0.66666666666667 0.16666666666667 0.75000000000000 144.242 > 118 139 Nd 0.00000000000000 0.50000000000000 0.75000000000000 144.242 > 118 140 Nd 0.33333333333333 0.50000000000000 0.75000000000000 144.242 > 118 141 Nd 0.66666666666667 0.50000000000000 0.75000000000000 144.242 > 118 142 Nd 0.00000000000000 0.83333333333333 0.75000000000000 144.242 > 118 143 Nd 0.33333333333333 0.83333333333333 0.75000000000000 144.242 > 118 144 Nd 0.66666666666667 0.83333333333333 0.75000000000000 144.242 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9535255 0.0000000 0.0000000 0.0000000 3.9535255 0.0000000 0.0000000 0.0000000 4.0145236 -------------------------- Born effective charges -------------------------- 1 O -1.3829593 0.0000000 0.0000000 0.0000000 -3.5815409 0.0000000 0.0000000 0.0000000 -2.4284874 2 O -3.5815409 0.0000000 0.0000000 0.0000000 -1.3829593 0.0000000 0.0000000 0.0000000 -2.4284874 3 O -3.5815409 0.0000000 0.0000000 0.0000000 -1.3829593 0.0000000 0.0000000 0.0000000 -2.4284874 4 O -1.3829593 0.0000000 0.0000000 0.0000000 -3.5815409 0.0000000 0.0000000 0.0000000 -2.4284874 5 Na 1.0365062 0.0000000 0.0000000 0.0000000 1.0365062 0.0000000 0.0000000 0.0000000 1.0755711 6 Na 1.0365062 0.0000000 0.0000000 0.0000000 1.0365062 0.0000000 0.0000000 0.0000000 1.0755711 7 Nd 3.9279940 0.0000000 0.0000000 0.0000000 3.9279940 0.0000000 0.0000000 0.0000000 3.7814038 8 Nd 3.9279940 0.0000000 0.0000000 0.0000000 3.9279940 0.0000000 0.0000000 0.0000000 3.7814038 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:43:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:43:04]------------------------- 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 -2.359461029999999 2.359461029999999 5.463531700000000 b 2.359461029999999 -2.359461029999999 5.463531700000000 c 2.359461029999999 2.359461029999999 -5.463531700000000 Atomic positions (fractional): 1 O 0.71869757217787 0.71869757217787 0.00000000000000 15.999 2 O 0.46869757217787 0.96869757217787 0.50000000000000 15.999 3 O 0.28130242782213 0.28130242782213 0.00000000000000 15.999 4 O 0.03130242782213 0.53130242782213 0.50000000000000 15.999 5 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 7 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 8 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.156766179999996 0.000000000000000 0.000000000000000 b 0.000000000000000 14.156766179999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.927063400000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.21869757217787 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.21869757217787 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.21869757217787 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.21869757217787 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.21869757217787 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.21869757217787 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.21869757217787 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.21869757217787 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.21869757217787 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.46869757217787 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.46869757217787 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.46869757217787 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.46869757217787 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.46869757217787 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.46869757217787 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.46869757217787 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.46869757217787 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.46869757217787 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.28130242782213 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.28130242782213 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.28130242782213 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.28130242782213 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.28130242782213 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.28130242782213 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.28130242782213 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.28130242782213 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.28130242782213 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.03130242782213 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.03130242782213 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.03130242782213 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.03130242782213 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.03130242782213 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.03130242782213 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.03130242782213 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.03130242782213 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.03130242782213 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.71869757217787 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.71869757217787 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.71869757217787 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.71869757217787 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.71869757217787 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.71869757217787 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.71869757217787 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.71869757217787 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.71869757217787 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.96869757217787 15.999 > 10 47 O 0.33333333333333 0.16666666666667 0.96869757217787 15.999 > 10 48 O 0.66666666666667 0.16666666666667 0.96869757217787 15.999 > 10 49 O 0.00000000000000 0.50000000000000 0.96869757217787 15.999 > 10 50 O 0.33333333333333 0.50000000000000 0.96869757217787 15.999 > 10 51 O 0.66666666666667 0.50000000000000 0.96869757217787 15.999 > 10 52 O 0.00000000000000 0.83333333333333 0.96869757217787 15.999 > 10 53 O 0.33333333333333 0.83333333333333 0.96869757217787 15.999 > 10 54 O 0.66666666666667 0.83333333333333 0.96869757217787 15.999 > 10 55 O 0.16666666666667 0.16666666666667 0.78130242782213 15.999 > 19 56 O 0.50000000000000 0.16666666666667 0.78130242782213 15.999 > 19 57 O 0.83333333333333 0.16666666666667 0.78130242782213 15.999 > 19 58 O 0.16666666666667 0.50000000000000 0.78130242782213 15.999 > 19 59 O 0.50000000000000 0.50000000000000 0.78130242782213 15.999 > 19 60 O 0.83333333333333 0.50000000000000 0.78130242782213 15.999 > 19 61 O 0.16666666666667 0.83333333333333 0.78130242782213 15.999 > 19 62 O 0.50000000000000 0.83333333333333 0.78130242782213 15.999 > 19 63 O 0.83333333333333 0.83333333333333 0.78130242782213 15.999 > 19 64 O 0.00000000000000 0.16666666666667 0.53130242782213 15.999 > 28 65 O 0.33333333333333 0.16666666666667 0.53130242782213 15.999 > 28 66 O 0.66666666666667 0.16666666666667 0.53130242782213 15.999 > 28 67 O 0.00000000000000 0.50000000000000 0.53130242782213 15.999 > 28 68 O 0.33333333333333 0.50000000000000 0.53130242782213 15.999 > 28 69 O 0.66666666666667 0.50000000000000 0.53130242782213 15.999 > 28 70 O 0.00000000000000 0.83333333333333 0.53130242782213 15.999 > 28 71 O 0.33333333333333 0.83333333333333 0.53130242782213 15.999 > 28 72 O 0.66666666666667 0.83333333333333 0.53130242782213 15.999 > 28 73 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 73 74 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 73 75 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 73 76 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 73 77 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 73 78 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 73 79 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 73 80 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 73 81 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 73 82 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 82 83 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 82 84 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 82 85 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 82 86 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 82 87 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 82 88 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 82 89 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 82 90 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 82 91 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 73 92 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 73 93 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 73 94 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 73 95 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 73 96 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 73 97 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 73 98 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 73 99 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 73 100 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 82 101 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 82 102 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 82 103 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 82 104 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 82 105 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 82 106 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 82 107 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 82 108 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 82 109 Nd 0.16666666666667 0.16666666666667 0.00000000000000 144.242 > 109 110 Nd 0.50000000000000 0.16666666666667 0.00000000000000 144.242 > 109 111 Nd 0.83333333333333 0.16666666666667 0.00000000000000 144.242 > 109 112 Nd 0.16666666666667 0.50000000000000 0.00000000000000 144.242 > 109 113 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 > 109 114 Nd 0.83333333333333 0.50000000000000 0.00000000000000 144.242 > 109 115 Nd 0.16666666666667 0.83333333333333 0.00000000000000 144.242 > 109 116 Nd 0.50000000000000 0.83333333333333 0.00000000000000 144.242 > 109 117 Nd 0.83333333333333 0.83333333333333 0.00000000000000 144.242 > 109 118 Nd 0.16666666666667 0.00000000000000 0.25000000000000 144.242 > 118 119 Nd 0.50000000000000 0.00000000000000 0.25000000000000 144.242 > 118 120 Nd 0.83333333333333 0.00000000000000 0.25000000000000 144.242 > 118 121 Nd 0.16666666666667 0.33333333333333 0.25000000000000 144.242 > 118 122 Nd 0.50000000000000 0.33333333333333 0.25000000000000 144.242 > 118 123 Nd 0.83333333333333 0.33333333333333 0.25000000000000 144.242 > 118 124 Nd 0.16666666666667 0.66666666666667 0.25000000000000 144.242 > 118 125 Nd 0.50000000000000 0.66666666666667 0.25000000000000 144.242 > 118 126 Nd 0.83333333333333 0.66666666666667 0.25000000000000 144.242 > 118 127 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 109 128 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 109 129 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 109 130 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 109 131 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 109 132 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 109 133 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 109 134 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 109 135 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 109 136 Nd 0.00000000000000 0.16666666666667 0.75000000000000 144.242 > 118 137 Nd 0.33333333333333 0.16666666666667 0.75000000000000 144.242 > 118 138 Nd 0.66666666666667 0.16666666666667 0.75000000000000 144.242 > 118 139 Nd 0.00000000000000 0.50000000000000 0.75000000000000 144.242 > 118 140 Nd 0.33333333333333 0.50000000000000 0.75000000000000 144.242 > 118 141 Nd 0.66666666666667 0.50000000000000 0.75000000000000 144.242 > 118 142 Nd 0.00000000000000 0.83333333333333 0.75000000000000 144.242 > 118 143 Nd 0.33333333333333 0.83333333333333 0.75000000000000 144.242 > 118 144 Nd 0.66666666666667 0.83333333333333 0.75000000000000 144.242 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9535255 0.0000000 0.0000000 0.0000000 3.9535255 0.0000000 0.0000000 0.0000000 4.0145236 -------------------------- Born effective charges -------------------------- 1 O -1.3829593 0.0000000 0.0000000 0.0000000 -3.5815409 0.0000000 0.0000000 0.0000000 -2.4284874 2 O -3.5815409 0.0000000 0.0000000 0.0000000 -1.3829593 0.0000000 0.0000000 0.0000000 -2.4284874 3 O -3.5815409 0.0000000 0.0000000 0.0000000 -1.3829593 0.0000000 0.0000000 0.0000000 -2.4284874 4 O -1.3829593 0.0000000 0.0000000 0.0000000 -3.5815409 0.0000000 0.0000000 0.0000000 -2.4284874 5 Na 1.0365062 0.0000000 0.0000000 0.0000000 1.0365062 0.0000000 0.0000000 0.0000000 1.0755711 6 Na 1.0365062 0.0000000 0.0000000 0.0000000 1.0365062 0.0000000 0.0000000 0.0000000 1.0755711 7 Nd 3.9279940 0.0000000 0.0000000 0.0000000 3.9279940 0.0000000 0.0000000 0.0000000 3.7814038 8 Nd 3.9279940 0.0000000 0.0000000 0.0000000 3.9279940 0.0000000 0.0000000 0.0000000 3.7814038 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... 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: 0.84, Number of G-points: 293, Lambda: 0.17 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 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 2.288 ( -0.000 0.000 -0.000) 0.000 2.847 ( -0.000 0.000 0.000) 0.000 3.394 ( 0.000 -0.000 0.000) 0.000 3.394 ( -0.000 0.000 0.000) 0.000 5.849 ( 0.000 0.000 -0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.007 ( -0.000 0.000 0.000) 0.000 6.484 ( -0.000 0.000 0.000) 0.000 6.484 ( 0.000 -0.000 0.000) 0.000 8.179 ( 0.000 0.000 0.000) 0.000 8.179 ( -0.000 0.000 -0.000) 0.000 8.339 ( 0.000 -0.000 0.000) 0.000 8.367 ( 0.000 -0.000 -0.000) 0.000 8.367 ( 0.000 0.000 -0.000) 0.000 10.124 ( 0.000 0.000 -0.000) 0.000 10.124 ( -0.000 0.000 0.000) 0.000 11.251 ( 0.000 0.000 0.000) 0.000 11.300 ( 0.000 0.000 0.000) 0.000 11.370 ( 0.000 0.000 0.000) 0.000 11.370 ( 0.000 0.000 -0.000) 0.000 11.905 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 17.040 17.040 0.000) 24.098 0.819 ( 21.311 21.311 0.000) 30.138 1.646 ( 41.168 41.168 0.000) 58.221 2.198 ( -3.645 -3.645 0.000) 5.155 2.908 ( 3.398 3.398 0.000) 4.805 3.547 ( 6.985 6.985 0.000) 9.878 3.677 ( 12.998 12.998 0.000) 18.382 5.744 ( -4.625 -4.625 0.000) 6.541 6.100 ( 4.527 4.527 0.000) 6.403 6.206 ( 9.207 9.207 0.000) 13.021 6.594 ( -2.929 -2.929 0.000) 4.142 6.671 ( 8.792 8.792 0.000) 12.434 8.137 ( -2.298 -2.298 0.000) 3.250 8.269 ( 5.313 5.313 0.000) 7.514 8.316 ( -1.017 -1.017 0.000) 1.438 8.372 ( -0.194 -0.194 0.000) 0.275 9.576 ( 4.194 4.194 0.000) 5.931 10.161 ( 2.635 2.635 0.000) 3.726 10.581 ( -22.256 -22.256 0.000) 31.475 11.174 ( -4.015 -4.015 0.000) 5.678 11.335 ( 1.827 1.827 0.000) 2.584 11.507 ( 6.731 6.731 0.000) 9.519 12.875 ( 31.669 31.669 0.000) 44.787 16.589 ( -3.506 -3.506 0.000) 4.958 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 10.873 10.873 0.000) 15.376 1.626 ( 19.858 19.858 0.000) 28.084 2.086 ( -1.194 -1.194 0.000) 1.688 3.099 ( 33.014 33.014 0.000) 46.688 3.123 ( 7.622 7.622 0.000) 10.779 3.861 ( 8.739 8.739 0.000) 12.359 4.212 ( 12.368 12.368 0.000) 17.491 5.537 ( -5.827 -5.827 0.000) 8.240 6.318 ( 6.327 6.327 0.000) 8.947 6.465 ( -2.858 -2.858 0.000) 4.041 6.606 ( 10.748 10.748 0.000) 15.200 7.088 ( 11.835 11.835 0.000) 16.738 7.980 ( -6.031 -6.031 0.000) 8.530 8.280 ( -5.658 -5.658 0.000) 8.002 8.306 ( 1.173 1.173 0.000) 1.659 8.645 ( 14.236 14.236 0.000) 20.133 9.759 ( 4.474 4.474 0.000) 6.327 9.888 ( -13.123 -13.123 0.000) 18.559 10.396 ( 9.179 9.179 0.000) 12.981 10.966 ( -5.251 -5.251 0.000) 7.425 11.438 ( 3.318 3.318 0.000) 4.692 11.840 ( 9.773 9.773 0.000) 13.821 14.110 ( 31.708 31.708 0.000) 44.842 16.493 ( -0.250 -0.250 0.000) 0.353 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 6.500 6.500 0.000) 9.193 1.988 ( 0.532 0.532 0.000) 0.753 2.448 ( 17.818 17.818 0.000) 25.199 3.455 ( 8.781 8.781 0.000) 12.419 4.071 ( 16.006 16.006 0.000) 22.636 4.198 ( 8.632 8.632 0.000) 12.208 4.504 ( 2.408 2.408 0.000) 3.405 5.312 ( -5.562 -5.562 0.000) 7.866 6.487 ( 5.613 5.613 0.000) 7.938 6.561 ( 6.008 6.008 0.000) 8.497 7.037 ( 11.639 11.639 0.000) 16.459 7.486 ( 6.714 6.714 0.000) 9.495 7.692 ( -8.168 -8.168 0.000) 11.551 7.921 ( -11.226 -11.226 0.000) 15.876 8.429 ( 5.223 5.223 0.000) 7.387 9.221 ( 10.162 10.162 0.000) 14.371 9.652 ( 4.713 4.713 0.000) 6.665 9.867 ( 0.715 0.715 0.000) 1.012 10.400 ( -9.738 -9.738 0.000) 13.772 11.238 ( 18.811 18.811 0.000) 26.603 11.553 ( 1.950 1.950 0.000) 2.757 12.205 ( 8.577 8.577 0.000) 12.130 15.270 ( 27.890 27.890 0.000) 39.442 16.617 ( 6.440 6.440 0.000) 9.108 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 4.038 4.038 0.000) 5.711 1.995 ( -0.079 -0.079 0.000) 0.111 3.080 ( 14.291 14.291 0.000) 20.210 3.726 ( 4.418 4.418 0.000) 6.248 4.349 ( 0.617 0.617 0.000) 0.872 4.456 ( -3.563 -3.563 0.000) 5.039 4.530 ( 8.729 8.729 0.000) 12.345 5.141 ( -2.979 -2.979 0.000) 4.212 6.717 ( 0.394 0.394 0.000) 0.558 6.900 ( 13.913 13.913 0.000) 19.675 7.216 ( -15.325 -15.325 0.000) 21.673 7.446 ( 8.437 8.437 0.000) 11.932 7.471 ( -0.897 -0.897 0.000) 1.269 7.847 ( 3.013 3.013 0.000) 4.261 8.691 ( 8.092 8.092 0.000) 11.444 9.338 ( 1.451 1.451 0.000) 2.051 9.810 ( -3.439 -3.439 0.000) 4.864 9.946 ( -12.687 -12.687 0.000) 17.942 10.219 ( 17.908 17.908 0.000) 25.326 11.542 ( -2.917 -2.917 0.000) 4.126 11.978 ( 16.987 16.987 0.000) 24.023 12.472 ( 5.109 5.109 0.000) 7.225 16.218 ( 20.814 20.814 0.000) 29.436 16.908 ( 7.156 7.156 0.000) 10.120 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 2.264 2.264 0.000) 3.202 1.976 ( -0.995 -0.995 0.000) 1.407 3.527 ( 8.818 8.818 0.000) 12.470 3.755 ( -2.864 -2.864 0.000) 4.050 4.305 ( -1.198 -1.198 0.000) 1.695 4.324 ( -2.377 -2.377 0.000) 3.362 4.858 ( 7.650 7.650 0.000) 10.819 5.057 ( -2.585 -2.585 0.000) 3.656 6.613 ( -2.700 -2.700 0.000) 3.819 6.711 ( -8.738 -8.738 0.000) 12.357 7.394 ( 10.162 10.162 0.000) 14.371 7.610 ( -0.587 -0.587 0.000) 0.830 7.642 ( 7.158 7.158 0.000) 10.124 7.858 ( -2.930 -2.930 0.000) 4.144 9.040 ( 9.985 9.985 0.000) 14.121 9.445 ( 4.081 4.081 0.000) 5.772 9.464 ( -11.992 -11.992 0.000) 16.959 9.633 ( -5.254 -5.254 0.000) 7.430 10.855 ( 14.540 14.540 0.000) 20.562 11.313 ( -9.009 -9.009 0.000) 12.740 12.454 ( 7.494 7.494 0.000) 10.598 12.582 ( 0.250 0.250 0.000) 0.354 16.840 ( 11.110 11.110 0.000) 15.712 17.059 ( -0.367 -0.367 0.000) 0.519 ======================= Grid point 11 (7/126) ======================= q-point: (-0.19 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -0.000 -24.020 4.911) 24.517 1.348 ( 0.000 -27.337 -11.013) 29.472 2.106 ( 0.000 -26.786 -21.155) 34.132 2.450 ( 0.000 7.444 -19.628) 20.992 3.148 ( 0.000 -21.299 -4.696) 21.811 3.598 ( -0.000 -9.894 3.376) 10.454 3.913 ( -0.000 -22.612 3.712) 22.914 5.631 ( -0.000 4.831 4.959) 6.923 6.055 ( -0.000 -6.304 11.022) 12.697 6.344 ( -0.000 -16.287 3.184) 16.595 6.555 ( 0.000 1.294 -9.703) 9.789 6.903 ( 0.000 -9.850 -0.024) 9.850 8.098 ( 0.000 4.769 -1.009) 4.875 8.273 ( -0.000 2.831 2.473) 3.759 8.334 ( 0.000 -8.088 0.099) 8.089 8.496 ( 0.000 -5.248 -2.224) 5.700 9.634 ( 0.000 5.375 -14.231) 15.212 10.011 ( -0.000 3.558 4.001) 5.355 10.174 ( -0.000 13.193 23.259) 26.740 11.244 ( 0.000 6.626 -8.667) 10.910 11.291 ( -0.000 -2.196 5.456) 5.881 11.353 ( 0.000 2.012 -2.031) 2.860 13.543 ( 0.000 -46.779 -7.544) 47.384 16.310 ( -0.000 -10.826 27.887) 29.914 ======================= Grid point 12 (8/126) ======================= q-point: (-0.19 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 17.168 -17.168 -5.550) 24.906 0.918 ( 14.319 -14.319 -18.102) 27.162 1.804 ( 33.618 -33.618 -19.251) 51.293 2.601 ( -10.873 10.873 -27.296) 31.329 2.934 ( 2.958 -2.958 -2.552) 4.900 3.526 ( 7.013 -7.013 2.340) 10.190 3.642 ( 12.613 -12.613 3.712) 18.219 5.687 ( -3.452 3.452 6.139) 7.844 6.033 ( 4.833 -4.833 7.984) 10.510 6.120 ( 9.411 -9.411 8.336) 15.704 6.613 ( -1.107 1.107 -4.004) 4.299 6.743 ( 7.763 -7.763 -6.692) 12.858 8.141 ( -2.245 2.245 -0.388) 3.199 8.260 ( 4.600 -4.600 0.767) 6.551 8.338 ( -1.377 1.377 -2.548) 3.207 8.400 ( 0.427 -0.427 -2.763) 2.828 9.735 ( -0.949 0.949 -12.877) 12.946 10.110 ( 0.671 -0.671 8.098) 8.154 10.335 ( -15.818 15.818 17.704) 28.528 11.252 ( 1.309 -1.309 8.956) 9.145 11.319 ( -4.006 4.006 -10.363) 11.810 11.463 ( 6.464 -6.464 3.954) 9.960 12.996 ( 28.045 -28.045 -12.533) 41.594 16.085 ( 14.911 -14.911 40.019) 45.234 ======================= Grid point 14 (9/126) ======================= q-point: (-0.19 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 18.211 3.183 3.962) 18.907 1.816 ( 22.065 2.000 -2.823) 22.335 2.256 ( 1.061 -3.204 -18.435) 18.741 2.782 ( 7.243 22.433 -10.745) 25.907 3.730 ( 31.939 3.099 -4.281) 32.373 3.861 ( 8.687 7.209 2.663) 11.599 4.346 ( 18.690 -0.529 6.200) 19.699 5.529 ( -3.129 -2.612 -0.414) 4.097 6.219 ( 3.518 5.449 9.020) 11.110 6.551 ( 1.242 1.430 -8.565) 8.772 6.669 ( 14.584 2.149 2.550) 14.960 7.137 ( 7.886 6.777 -0.425) 10.406 7.959 ( -7.189 -2.831 -1.135) 7.809 8.217 ( -1.217 -1.661 6.899) 7.200 8.472 ( 4.518 -9.462 -2.117) 10.697 8.682 ( 12.105 11.400 -1.772) 16.722 9.570 ( -11.435 4.740 5.485) 13.539 9.918 ( 2.475 -8.555 2.295) 9.197 10.129 ( -2.474 20.183 1.242) 20.372 11.017 ( -10.027 -4.026 -12.666) 16.649 11.377 ( 4.537 1.493 9.257) 10.416 11.552 ( -0.892 19.464 0.509) 19.491 14.524 ( 41.733 9.914 -4.976) 43.182 16.417 ( 4.271 -0.660 12.404) 13.136 ======================= Grid point 15 (10/126) ======================= q-point: (-0.19 -0.01 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 7.695 -1.588 -8.168) 11.333 2.178 ( 5.126 -0.103 -1.436) 5.324 2.438 ( 16.471 10.089 -5.838) 20.178 3.294 ( 4.996 17.523 -2.244) 18.359 4.160 ( 4.462 9.414 2.103) 10.628 4.251 ( 10.976 3.160 -0.244) 11.424 4.550 ( 10.348 -5.674 4.178) 12.519 5.388 ( -3.318 -6.050 -4.449) 8.210 6.428 ( 6.469 10.483 1.338) 12.391 6.713 ( 8.639 2.714 -5.669) 10.684 7.020 ( 11.474 8.922 2.423) 14.735 7.410 ( 1.686 9.589 0.930) 9.780 7.715 ( -7.793 -5.952 -1.634) 9.941 8.011 ( -7.342 -16.024 4.149) 18.108 8.375 ( 3.550 -1.292 0.738) 3.849 9.130 ( 2.350 6.584 6.175) 9.328 9.486 ( 1.834 9.534 11.940) 15.389 9.928 ( 4.389 -0.159 -9.362) 10.341 10.559 ( -2.517 3.889 -9.389) 10.469 10.903 ( -1.939 26.851 -4.718) 27.331 11.485 ( 2.726 1.115 8.771) 9.253 11.950 ( -0.170 20.763 1.227) 20.800 15.460 ( 29.153 15.191 -3.322) 33.041 16.537 ( 3.357 5.877 5.245) 8.562 ======================= Grid point 16 (11/126) ======================= q-point: (-0.19 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 0.165 1.822 -7.387) 7.610 2.231 ( 5.198 -3.326 -15.074) 16.288 2.961 ( 11.763 12.890 9.082) 19.672 3.599 ( 0.836 7.009 6.243) 9.423 4.275 ( -6.316 5.000 0.120) 8.056 4.356 ( -2.729 1.320 -2.186) 3.738 4.655 ( 9.675 0.208 0.628) 9.698 5.203 ( -2.756 -5.216 -3.050) 6.641 6.851 ( 7.523 -1.358 -1.203) 7.738 6.889 ( 7.136 11.445 -3.597) 13.959 7.341 ( -4.084 0.116 -1.875) 4.495 7.362 ( -1.240 -5.689 -1.268) 5.959 7.552 ( 0.698 -1.063 -0.769) 1.487 7.689 ( -4.162 6.692 0.939) 7.937 8.485 ( 0.920 6.075 8.494) 10.483 9.102 ( -2.435 -0.587 18.290) 18.461 9.689 ( -8.937 8.595 -12.215) 17.406 10.220 ( 11.686 5.114 2.958) 13.094 10.342 ( 2.702 -5.752 -14.124) 15.488 11.477 ( -2.890 -2.335 6.832) 7.777 11.675 ( 4.452 35.014 -0.268) 35.297 12.288 ( -1.500 15.024 0.385) 15.103 16.198 ( 13.421 18.102 -1.729) 22.600 16.733 ( -2.377 11.830 2.118) 12.251 ======================= Grid point 17 (12/126) ======================= q-point: (-0.19 -0.01 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -3.503 3.933 -6.563) 8.415 2.255 ( 4.513 -3.918 -18.638) 19.573 3.330 ( 3.329 8.822 15.228) 17.911 3.617 ( -1.683 -1.569 13.082) 13.282 4.239 ( -7.338 5.984 -8.234) 12.548 4.280 ( -6.361 2.911 -5.693) 9.019 4.870 ( 4.761 4.100 3.550) 7.216 5.113 ( 1.497 -3.644 -2.570) 4.704 6.718 ( -0.899 -8.198 0.730) 8.279 6.876 ( -0.005 -10.772 -6.096) 12.377 7.414 ( 5.911 9.327 -2.761) 11.382 7.481 ( -3.507 10.320 -0.079) 10.900 7.657 ( -0.758 3.082 -1.737) 3.618 7.724 ( -4.861 3.905 -2.215) 6.617 8.602 ( -5.090 9.206 17.989) 20.839 9.062 ( -1.868 0.461 14.559) 14.686 9.643 ( -5.534 3.869 -14.290) 15.805 10.057 ( 0.352 -8.364 -15.396) 17.525 10.826 ( 14.473 12.312 4.491) 19.525 11.262 ( -8.521 -8.401 5.140) 13.023 12.247 ( -1.505 19.625 0.894) 19.703 12.441 ( -6.034 7.773 -1.171) 9.910 16.645 ( -3.377 17.382 1.134) 17.743 16.843 ( -9.439 10.724 -1.422) 14.357 ======================= Grid point 22 (13/126) ======================= q-point: (-0.38 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -0.000 -14.401 9.144) 17.058 2.382 ( 0.000 -15.217 -7.624) 17.020 2.419 ( 0.000 6.494 -8.394) 10.613 3.171 ( 0.000 -9.982 -23.971) 25.966 3.852 ( -0.000 -5.821 4.297) 7.235 4.103 ( -0.000 -10.884 10.733) 15.286 4.681 ( 0.000 -21.251 0.217) 21.252 5.617 ( 0.000 -6.993 -1.255) 7.105 6.051 ( -0.000 -2.728 6.876) 7.397 6.661 ( 0.000 1.334 -5.648) 5.804 6.842 ( -0.000 -11.128 5.936) 12.612 7.207 ( 0.000 -2.064 -3.457) 4.026 7.906 ( 0.000 3.485 -4.167) 5.432 8.095 ( -0.000 -1.611 10.872) 10.991 8.723 ( 0.000 -9.860 0.238) 9.863 8.782 ( 0.000 -5.529 -3.025) 6.303 9.081 ( -0.000 16.180 7.994) 18.047 9.759 ( -0.000 4.528 3.955) 6.012 10.214 ( 0.000 -6.897 -10.726) 12.753 11.044 ( -0.000 5.370 3.404) 6.358 11.292 ( 0.000 2.445 -1.465) 2.850 11.309 ( -0.000 -1.410 0.483) 1.491 15.288 ( 0.000 -31.559 -6.991) 32.325 16.295 ( -0.000 -5.801 10.479) 11.978 ======================= Grid point 23 (14/126) ======================= q-point: (-0.38 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 9.965 -15.225 7.653) 19.740 1.982 ( -3.122 -16.202 -13.671) 21.428 2.640 ( 4.330 2.252 -17.823) 18.479 3.007 ( 7.457 -8.796 -14.134) 18.241 3.763 ( 4.456 -19.803 4.042) 20.697 3.814 ( 9.646 -14.679 1.014) 17.594 4.233 ( -1.147 -20.405 3.890) 20.804 5.508 ( -0.316 -1.240 3.356) 3.592 6.060 ( 8.283 -6.412 8.128) 13.258 6.546 ( 0.325 -15.046 8.477) 17.273 6.726 ( 1.706 -2.409 -8.008) 8.535 7.168 ( 5.492 -6.433 -2.933) 8.952 7.985 ( -3.150 6.526 -1.506) 7.401 8.099 ( -0.976 7.109 5.269) 8.902 8.505 ( -5.578 -6.881 -1.510) 8.986 8.730 ( 9.430 -10.567 -3.100) 14.498 9.320 ( -7.474 11.723 15.504) 20.825 10.061 ( 5.298 -3.805 -7.638) 10.044 10.112 ( 20.584 1.736 -5.185) 21.298 11.072 ( 0.551 -0.272 14.345) 14.358 11.302 ( -3.135 3.835 -7.851) 9.284 11.540 ( 15.098 -0.023 0.558) 15.108 14.649 ( 9.147 -40.204 -8.375) 42.074 16.135 ( 2.279 -12.479 17.017) 21.225 ======================= Grid point 24 (15/126) ======================= q-point: (-0.38 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 13.230 -13.230 8.977) 20.752 1.745 ( 10.044 -10.044 -20.870) 25.245 2.651 ( -0.627 0.627 -26.171) 26.186 3.116 ( 5.285 -5.285 3.082) 8.085 3.487 ( 24.176 -24.176 -8.462) 35.222 3.834 ( 12.217 -12.217 -2.364) 17.439 3.979 ( 8.730 -8.730 9.917) 15.836 5.518 ( 0.062 -0.062 4.132) 4.133 6.088 ( 6.863 -6.863 8.227) 12.723 6.355 ( 12.451 -12.451 11.097) 20.813 6.712 ( -0.063 0.063 -9.474) 9.475 7.165 ( 8.288 -8.288 -2.239) 11.933 8.021 ( -4.745 4.745 -1.591) 6.897 8.247 ( -5.830 5.830 1.843) 8.449 8.322 ( -2.586 2.586 -2.380) 4.363 8.698 ( 12.985 -12.985 -0.842) 18.383 9.332 ( -10.444 10.444 15.249) 21.230 10.045 ( 4.169 -4.169 -12.471) 13.794 10.481 ( 13.072 -13.072 -3.731) 18.859 11.077 ( 3.170 -3.170 17.778) 18.334 11.319 ( -5.802 5.802 -10.266) 13.142 11.691 ( 10.121 -10.121 6.955) 15.913 14.301 ( 28.560 -28.560 -9.736) 41.547 16.004 ( 10.785 -10.785 19.922) 25.090 ======================= Grid point 27 (16/126) ======================= q-point: (-0.38 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 3.710 7.045 3.926) 8.878 2.220 ( 2.252 -6.018 -0.018) 6.426 2.783 ( 5.514 12.225 -7.749) 15.489 3.297 ( 4.902 -2.028 -10.880) 12.105 4.006 ( 0.876 7.743 -0.711) 7.825 4.202 ( 0.010 1.402 10.592) 10.684 4.886 ( 7.529 -9.093 -0.356) 11.811 5.609 ( 1.696 -11.035 -2.296) 11.399 6.236 ( 1.973 15.242 1.179) 15.414 6.789 ( 3.651 11.184 -2.642) 12.057 7.038 ( 3.829 5.240 1.285) 6.616 7.238 ( -2.413 4.625 -0.152) 5.218 7.778 ( -1.223 -9.281 -6.701) 11.513 8.020 ( -0.989 -11.027 11.321) 15.835 8.676 ( 1.682 -8.850 -5.395) 10.501 8.873 ( -4.700 -1.528 7.921) 9.336 9.110 ( 1.864 18.533 1.672) 18.702 10.010 ( -1.476 32.762 0.651) 32.802 10.245 ( 5.308 -6.258 -4.414) 9.318 10.887 ( -5.122 -3.140 -6.965) 9.199 11.355 ( 1.946 0.324 6.444) 6.739 11.506 ( -0.557 20.574 0.252) 20.583 15.787 ( 13.768 5.459 -4.286) 15.419 16.370 ( -0.550 2.982 4.915) 5.775 ======================= Grid point 28 (17/126) ======================= q-point: ( 0.62 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -8.949 4.163 -10.165) 14.169 2.351 ( 6.217 4.543 14.230) 16.180 3.034 ( 2.253 5.947 -13.261) 14.707 3.295 ( -2.408 -0.136 11.169) 11.426 4.113 ( -5.167 7.380 -8.417) 12.330 4.221 ( -5.044 4.754 3.228) 7.646 4.763 ( -1.024 -5.314 3.499) 6.444 5.387 ( 0.768 -9.657 -2.671) 10.049 6.599 ( -4.986 20.301 0.870) 20.922 7.015 ( -0.944 4.128 0.198) 4.239 7.102 ( -12.516 8.147 -4.671) 15.647 7.355 ( 2.961 7.291 0.059) 7.870 7.653 ( 5.714 -4.192 0.299) 7.092 7.702 ( -0.874 -13.188 -1.303) 13.281 8.510 ( -0.628 -13.894 0.395) 13.914 8.797 ( 1.102 1.753 5.952) 6.302 9.431 ( -7.445 17.439 -4.000) 19.379 10.293 ( 6.436 -1.380 7.499) 9.978 10.657 ( 1.508 10.311 -6.517) 12.290 10.915 ( -1.770 32.099 -5.622) 32.636 11.356 ( -0.958 -1.136 6.701) 6.864 11.910 ( -1.402 20.446 -0.952) 20.516 16.001 ( -8.749 11.593 1.389) 14.590 16.417 ( -5.272 8.449 -1.813) 10.122 ======================= Grid point 29 (18/126) ======================= q-point: ( 0.62 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( -9.267 7.156 -11.422) 16.357 2.488 ( -0.629 3.673 13.024) 13.546 3.123 ( -0.841 2.673 -13.554) 13.841 3.242 ( -3.467 1.718 21.531) 21.876 4.124 ( -8.100 8.287 -10.062) 15.347 4.167 ( -7.995 4.266 -4.834) 10.270 4.709 ( -3.436 3.068 8.110) 9.326 5.334 ( 5.292 -3.949 -3.461) 7.455 6.674 ( -12.769 7.143 0.501) 14.640 6.963 ( -5.240 7.634 0.174) 9.261 7.050 ( -13.479 8.904 -1.527) 16.226 7.469 ( 0.566 0.281 -1.635) 1.753 7.647 ( 8.053 -2.153 -4.232) 9.348 7.756 ( 4.430 -0.715 0.351) 4.501 8.257 ( -3.058 -5.390 4.410) 7.606 8.864 ( 1.769 0.567 1.569) 2.432 9.526 ( -11.297 12.933 -5.745) 18.107 10.314 ( 0.872 -2.739 2.813) 4.022 10.854 ( 10.423 3.933 0.880) 11.175 11.150 ( -8.090 -2.434 -0.072) 8.449 11.637 ( -6.175 28.247 3.649) 29.144 12.158 ( -7.274 12.863 -4.495) 15.446 15.969 ( -22.124 19.182 5.325) 29.762 16.477 ( -11.340 13.389 -7.196) 18.964 ======================= Grid point 33 (19/126) ======================= q-point: ( 0.43 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 0.000 5.183 -7.065) 8.762 2.329 ( -0.000 -1.422 2.985) 3.307 2.601 ( -0.000 7.147 3.157) 7.813 3.334 ( -0.000 6.808 19.305) 20.471 3.918 ( 0.000 0.942 -2.065) 2.270 4.191 ( 0.000 -0.433 -11.639) 11.647 4.993 ( -0.000 9.424 0.333) 9.430 5.740 ( -0.000 4.431 2.806) 5.245 6.070 ( 0.000 -0.763 -2.180) 2.309 6.653 ( -0.000 0.740 1.814) 1.959 6.984 ( 0.000 3.399 -1.595) 3.755 7.195 ( -0.000 -2.232 0.655) 2.327 7.883 ( -0.000 0.594 10.850) 10.866 8.151 ( 0.000 2.114 -15.681) 15.823 8.803 ( 0.000 -10.568 -2.655) 10.896 8.857 ( -0.000 2.612 1.053) 2.816 8.877 ( -0.000 4.684 -0.016) 4.684 9.680 ( 0.000 -3.260 -1.401) 3.549 10.341 ( -0.000 6.438 3.740) 7.445 10.924 ( -0.000 -5.944 6.087) 8.508 11.260 ( -0.000 -0.676 0.478) 0.828 11.354 ( 0.000 2.159 -6.402) 6.757 15.736 ( -0.000 13.937 4.633) 14.687 16.344 ( 0.000 -0.679 -5.282) 5.326 ======================= Grid point 34 (20/126) ======================= q-point: (-0.57 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 3.828 -9.017 1.688) 9.940 2.326 ( -2.550 6.619 -9.246) 11.654 2.832 ( 13.330 -0.672 2.550) 13.589 3.358 ( -5.330 1.499 5.321) 7.680 3.973 ( 7.007 -4.284 5.584) 9.931 4.144 ( 2.603 -5.590 -6.856) 9.221 4.909 ( -8.472 -5.140 -2.035) 10.116 5.599 ( -11.460 -2.703 3.184) 12.197 6.225 ( 17.111 -3.538 0.021) 17.473 6.823 ( 11.300 -0.787 -0.990) 11.370 6.986 ( 5.119 -8.306 4.237) 10.637 7.241 ( 3.997 3.076 -0.094) 5.044 7.808 ( -9.021 3.760 6.030) 11.484 7.945 ( -11.643 -5.788 -5.486) 14.112 8.749 ( -4.680 6.399 4.620) 9.176 8.797 ( -5.844 -3.840 -7.068) 9.942 9.086 ( 17.392 -4.336 0.356) 17.928 9.995 ( 33.871 -0.008 0.932) 33.884 10.361 ( -5.826 5.790 -7.452) 11.090 10.811 ( -1.717 -2.721 13.487) 13.865 11.376 ( -0.687 0.341 -7.185) 7.226 11.504 ( 19.935 0.454 0.030) 19.940 15.839 ( 5.355 -8.990 -0.770) 10.492 16.309 ( 3.080 -5.434 1.107) 6.344 ======================= Grid point 35 (21/126) ======================= q-point: (-0.57 -0.03 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 5.695 -10.987 6.443) 13.952 2.411 ( 3.269 -0.425 -16.462) 16.789 3.020 ( 9.078 -2.691 7.860) 12.306 3.246 ( -3.128 -2.894 -11.494) 12.258 3.965 ( 7.629 -9.992 12.445) 17.690 4.092 ( 4.212 -7.630 0.805) 8.752 4.666 ( 0.693 -9.394 -7.779) 12.216 5.413 ( -4.553 1.384 4.474) 6.532 6.416 ( 16.584 -12.598 -0.290) 20.829 6.808 ( 9.210 -17.089 7.387) 20.771 6.956 ( 2.116 -4.020 -4.852) 6.647 7.372 ( 6.223 -1.655 0.957) 6.510 7.765 ( -6.262 7.466 6.000) 11.444 7.799 ( -4.585 8.421 -2.011) 9.797 8.456 ( -13.679 -3.988 -3.665) 14.712 8.854 ( -0.221 2.836 4.713) 5.505 9.260 ( 14.438 -8.740 -2.056) 17.002 10.356 ( -1.400 0.035 -8.263) 8.381 10.725 ( 21.500 3.910 0.369) 21.856 10.872 ( 20.504 -2.547 11.036) 23.424 11.338 ( -1.234 -0.170 -7.065) 7.174 11.863 ( 17.363 -3.867 2.827) 18.011 15.651 ( 13.224 -25.827 -5.925) 29.615 16.256 ( 8.781 -11.874 8.105) 16.846 ======================= Grid point 36 (22/126) ======================= q-point: (-0.57 -0.03 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 8.829 -8.829 7.722) 14.681 2.430 ( 4.912 -4.912 -18.261) 19.538 3.083 ( 2.957 -2.957 16.633) 17.151 3.178 ( 3.054 -3.054 -23.051) 23.452 3.939 ( 10.642 -10.642 11.373) 18.864 4.039 ( 5.105 -5.105 6.441) 9.676 4.590 ( 8.832 -8.832 -10.909) 16.584 5.412 ( -2.406 2.406 5.407) 6.388 6.412 ( 13.663 -13.663 -0.033) 19.323 6.733 ( 15.606 -15.606 9.327) 23.960 6.917 ( 2.142 -2.142 -8.705) 9.217 7.416 ( 5.309 -5.309 3.507) 8.287 7.840 ( -10.670 10.670 2.790) 15.346 7.850 ( -4.811 4.811 0.108) 6.805 8.241 ( -2.590 2.590 -4.154) 5.538 8.873 ( 1.161 -1.161 7.229) 7.413 9.318 ( 9.895 -9.895 -4.593) 14.728 10.326 ( -0.452 0.452 -3.133) 3.197 10.966 ( 5.877 -5.877 9.899) 12.925 11.021 ( 0.865 -0.865 -7.406) 7.506 11.452 ( 11.704 -11.704 -6.406) 17.749 11.973 ( 11.370 -11.370 7.502) 17.744 15.500 ( 24.708 -24.708 -7.569) 35.752 16.218 ( 14.382 -14.382 10.969) 23.109 ======================= Grid point 40 (23/126) ======================= q-point: ( 0.43 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -13.836 8.497 -9.470) 18.797 2.190 ( -4.478 -7.744 9.045) 12.722 2.662 ( -5.033 11.243 13.056) 17.949 3.172 ( -7.877 1.959 14.154) 16.316 3.940 ( -5.857 7.987 -2.819) 10.298 4.118 ( -9.617 1.721 -9.894) 13.904 4.627 ( -18.627 -4.703 0.896) 19.232 5.554 ( -3.220 -5.383 0.611) 6.302 6.169 ( -4.692 10.784 -4.184) 12.482 6.709 ( -4.310 5.260 3.213) 7.521 6.885 ( -11.030 3.032 -2.688) 11.750 7.252 ( -1.860 4.975 1.670) 5.568 7.856 ( 6.179 -4.860 3.131) 8.462 8.022 ( 1.047 -5.541 -10.302) 11.744 8.621 ( -4.676 -11.200 3.882) 12.742 8.912 ( -5.717 12.396 2.203) 13.827 9.116 ( 7.471 1.302 -14.231) 16.125 10.048 ( 2.330 29.115 -1.872) 29.268 10.160 ( -4.016 -2.801 12.865) 13.765 11.002 ( 6.246 -2.836 -0.092) 6.861 11.304 ( -2.806 -0.299 -3.360) 4.388 11.524 ( 1.184 19.334 -0.232) 19.372 15.348 ( -30.760 6.383 6.592) 32.100 16.316 ( -6.193 2.478 -9.781) 11.839 ======================= Grid point 41 (24/126) ======================= q-point: ( 0.43 -0.03 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -13.344 13.337 -12.526) 22.646 1.966 ( -10.852 2.098 17.581) 20.766 2.674 ( -3.309 0.905 26.311) 26.533 3.198 ( -4.442 9.471 -3.352) 10.985 3.896 ( -15.788 9.179 -4.419) 18.789 4.048 ( -8.331 12.708 -1.488) 15.268 4.233 ( -17.913 2.427 1.068) 18.108 5.497 ( 2.143 -1.204 -0.619) 2.535 6.233 ( -8.583 8.924 -4.579) 13.201 6.639 ( -15.417 9.894 -8.655) 20.260 6.741 ( -3.786 0.293 8.603) 9.404 7.313 ( -6.422 8.634 -0.123) 10.761 7.905 ( 7.265 -4.785 2.357) 9.013 8.064 ( 9.935 -4.574 -4.976) 12.016 8.336 ( -2.122 -8.893 1.720) 9.303 8.989 ( -15.624 16.035 0.755) 22.401 9.155 ( 7.744 -8.128 -14.862) 18.626 10.113 ( -2.572 3.000 13.180) 13.759 10.647 ( -4.795 25.072 4.352) 25.894 11.107 ( 3.071 3.933 -8.121) 9.531 11.238 ( -0.541 -2.304 2.299) 3.299 11.848 ( -5.705 15.339 -5.233) 17.182 14.925 ( -34.258 19.488 7.215) 40.068 16.225 ( -11.378 7.415 -13.559) 19.190 ======================= Grid point 44 (25/126) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 0.000 21.075 -12.420) 24.462 1.849 ( -0.000 24.154 7.458) 25.279 2.290 ( -0.000 -1.264 16.082) 16.132 2.518 ( -0.000 10.316 18.344) 21.045 3.706 ( -0.000 31.951 3.398) 32.131 3.785 ( 0.000 8.852 -3.178) 9.405 4.355 ( 0.000 22.193 -5.523) 22.870 5.556 ( 0.000 -2.419 -0.842) 2.561 6.157 ( 0.000 3.597 -10.610) 11.203 6.535 ( -0.000 -0.359 9.486) 9.493 6.655 ( -0.000 15.076 -1.100) 15.117 7.071 ( -0.000 7.092 -0.129) 7.093 7.981 ( -0.000 -7.249 1.531) 7.408 8.252 ( 0.000 1.321 -8.063) 8.171 8.519 ( -0.000 10.757 -0.060) 10.757 8.612 ( -0.000 6.596 2.023) 6.899 9.467 ( -0.000 -12.600 5.237) 13.645 9.927 ( 0.000 -5.112 -3.262) 6.064 10.059 ( 0.000 0.544 -11.477) 11.489 11.073 ( -0.000 -9.974 13.701) 16.947 11.310 ( -0.000 -2.324 1.529) 2.782 11.366 ( 0.000 4.640 -9.044) 10.164 14.430 ( -0.000 43.744 5.346) 44.070 16.430 ( 0.000 3.332 -14.032) 14.422 ======================= Grid point 45 (26/126) ======================= q-point: ( 0.24 -0.04 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -2.228 11.008 -4.463) 12.085 2.144 ( -0.038 10.257 -5.352) 11.569 2.354 ( 1.174 10.886 18.100) 21.154 2.921 ( 18.698 7.347 11.917) 23.358 3.992 ( 7.081 4.441 -2.390) 8.693 4.220 ( 0.462 16.715 -1.366) 16.778 4.674 ( -6.166 15.215 -5.180) 17.215 5.502 ( -5.264 0.501 4.101) 6.691 6.252 ( 7.375 0.572 -4.504) 8.661 6.621 ( 5.690 5.510 5.254) 9.505 6.917 ( 2.356 10.659 -0.671) 10.937 7.237 ( 7.057 2.352 0.065) 7.439 7.804 ( -2.960 -8.425 2.139) 9.183 8.235 ( -7.888 2.262 -11.784) 14.359 8.542 ( -13.865 2.600 4.801) 14.901 8.902 ( 13.687 9.670 -0.583) 16.769 9.334 ( 10.198 -12.471 -7.313) 17.692 10.015 ( -7.744 7.511 1.229) 10.858 10.076 ( 25.394 -2.819 -0.961) 25.568 10.830 ( -4.186 -9.000 12.951) 16.317 11.456 ( 2.909 3.083 -7.987) 9.042 11.531 ( 19.497 -0.852 -0.561) 19.524 15.245 ( 7.172 31.830 4.231) 32.901 16.473 ( 1.194 1.447 -6.666) 6.925 ======================= Grid point 46 (27/126) ======================= q-point: ( 0.24 -0.04 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( -2.373 0.266 2.591) 3.523 2.291 ( -2.315 6.360 8.929) 11.205 2.728 ( 10.262 13.014 -1.963) 16.689 3.375 ( 15.706 2.941 2.005) 16.105 4.155 ( 7.353 -4.640 -1.090) 8.762 4.345 ( -0.601 -0.439 -2.294) 2.412 4.731 ( -7.578 7.944 -2.076) 11.173 5.337 ( -8.760 -1.947 4.185) 9.902 6.568 ( 16.555 6.751 0.274) 17.880 6.878 ( 3.943 7.644 4.322) 9.626 7.172 ( 8.592 1.750 1.039) 8.830 7.379 ( 7.490 -3.587 -1.585) 8.454 7.600 ( -2.833 -2.214 1.100) 3.760 7.855 ( -19.628 -8.760 -3.097) 21.716 8.452 ( -3.270 3.927 -0.611) 5.146 9.097 ( 1.459 -4.486 -15.203) 15.918 9.454 ( 15.286 -4.496 4.103) 16.453 10.132 ( 0.329 15.284 0.170) 15.288 10.493 ( -3.909 -3.819 11.456) 12.693 10.882 ( 41.482 -0.897 2.058) 41.543 11.511 ( -0.368 -0.110 -7.333) 7.343 11.932 ( 21.398 -1.505 -0.096) 21.451 15.894 ( 12.896 14.897 2.605) 19.875 16.544 ( 7.152 -3.078 -3.090) 8.377 ======================= Grid point 47 (28/126) ======================= q-point: ( 0.24 -0.04 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 1.801 -3.588 1.811) 4.405 2.330 ( -3.970 4.699 18.181) 19.193 3.134 ( 11.165 5.555 -12.839) 17.898 3.586 ( 5.364 -1.578 -8.388) 10.080 4.114 ( 6.545 -10.232 6.377) 13.719 4.247 ( 0.315 -7.778 3.961) 8.734 4.815 ( 1.155 6.023 -4.433) 7.567 5.187 ( -4.691 1.193 3.416) 5.924 6.873 ( -2.573 -6.397 0.313) 6.902 6.947 ( 4.533 -0.811 4.491) 6.432 7.266 ( 11.075 -5.845 0.507) 12.533 7.376 ( -8.266 6.491 3.050) 10.943 7.540 ( 7.159 -4.307 -2.042) 8.601 7.664 ( 1.721 2.924 2.174) 4.030 8.470 ( 3.310 -2.236 -9.362) 10.178 9.024 ( 2.839 -6.364 -11.001) 13.023 9.554 ( 6.121 -3.881 6.861) 9.980 10.232 ( -9.083 -2.369 10.977) 14.443 10.604 ( 9.875 15.884 -1.228) 18.744 11.378 ( -2.121 -7.268 -5.104) 9.131 11.723 ( 33.605 0.716 -1.010) 33.628 12.228 ( 14.386 -4.991 1.099) 15.266 16.299 ( 17.491 -3.527 -0.446) 17.849 16.604 ( 12.507 -10.542 0.752) 16.375 ======================= Grid point 48 (29/126) ======================= q-point: (-0.76 -0.04 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 4.103 -4.103 1.588) 6.016 2.335 ( -3.840 3.840 20.177) 20.895 3.302 ( 5.621 -5.621 -16.887) 18.665 3.608 ( 0.037 -0.037 -13.976) 13.976 4.078 ( 9.165 -9.165 12.199) 17.800 4.153 ( 5.963 -5.963 6.643) 10.735 4.901 ( 0.799 -0.799 -7.838) 7.919 5.172 ( -3.660 3.660 5.689) 7.691 6.713 ( -0.574 0.574 -1.479) 1.687 6.909 ( -0.909 0.909 9.669) 9.754 7.336 ( 10.078 -10.078 -6.126) 15.514 7.444 ( 1.743 -1.743 0.427) 2.502 7.638 ( 3.241 -3.241 3.252) 5.620 7.664 ( -1.176 1.176 5.186) 5.447 8.487 ( 5.914 -5.914 -17.676) 19.555 8.982 ( 5.820 -5.820 -1.305) 8.334 9.585 ( 1.771 -1.771 0.992) 2.694 10.095 ( -3.706 3.706 15.596) 16.453 11.059 ( -1.682 1.682 -6.470) 6.893 11.085 ( 1.650 -1.650 -2.038) 3.098 12.122 ( 13.331 -13.331 -3.816) 19.235 12.279 ( 9.777 -9.777 4.471) 14.532 16.430 ( 17.074 -17.074 -4.839) 24.626 16.624 ( 13.294 -13.294 5.616) 19.621 ======================= Grid point 53 (30/126) ======================= q-point: ( 0.24 -0.04 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -19.769 10.146 1.268) 22.256 1.354 ( -24.910 4.820 8.299) 26.695 2.242 ( -4.474 2.050 17.528) 18.206 2.601 ( -11.925 23.710 17.088) 31.565 3.143 ( -22.740 -0.101 4.213) 23.127 3.683 ( -9.184 7.587 -2.599) 12.193 3.969 ( -19.540 6.098 -4.695) 21.000 5.607 ( 4.508 -2.370 -3.265) 6.050 6.125 ( -5.372 5.986 -9.197) 12.218 6.376 ( -15.173 4.209 -5.543) 16.693 6.566 ( 2.265 0.068 7.394) 7.733 6.947 ( -11.249 5.641 2.702) 12.871 8.074 ( 4.706 -2.688 0.669) 5.461 8.275 ( 4.017 0.768 -1.022) 4.215 8.373 ( -5.932 -0.190 -0.823) 5.992 8.479 ( -7.804 2.596 3.741) 9.035 9.722 ( 2.569 6.438 8.977) 11.341 9.973 ( 9.964 -14.446 -19.214) 26.022 10.172 ( 2.339 12.407 -0.927) 12.660 11.197 ( 8.063 -3.466 11.064) 14.122 11.299 ( -3.252 1.051 -8.644) 9.296 11.547 ( -1.917 14.710 -2.185) 14.995 13.698 ( -42.057 16.223 7.020) 45.620 16.304 ( -7.952 0.108 -23.212) 24.537 ======================= Grid point 55 (31/126) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -0.000 29.916 -0.000) 29.916 0.637 ( -0.000 32.491 -0.000) 32.491 1.101 ( -0.000 53.519 -0.000) 53.519 2.241 ( 0.000 -3.980 0.000) 3.980 2.883 ( -0.000 4.598 -0.000) 4.598 3.462 ( -0.000 6.707 -0.000) 6.707 3.557 ( -0.000 15.783 -0.000) 15.783 5.793 ( 0.000 -5.149 0.000) 5.149 6.060 ( -0.000 5.294 -0.000) 5.294 6.107 ( -0.000 9.989 -0.000) 9.989 6.471 ( 0.000 -1.416 0.000) 1.416 6.739 ( -0.000 8.001 -0.000) 8.001 8.158 ( 0.000 -2.317 0.000) 2.317 8.218 ( -0.000 4.026 -0.000) 4.026 8.327 ( 0.000 -1.097 0.000) 1.097 8.395 ( -0.000 2.873 -0.000) 2.873 9.491 ( -0.000 0.144 -0.000) 0.144 10.105 ( 0.000 -1.974 0.000) 1.974 10.898 ( 0.000 -28.390 0.000) 28.390 11.207 ( 0.000 -4.564 0.000) 4.564 11.318 ( -0.000 1.837 -0.000) 1.837 11.361 ( 0.000 -1.009 0.000) 1.009 12.547 ( -0.000 45.764 -0.000) 45.764 16.654 ( 0.000 -1.685 0.000) 1.685 ======================= Grid point 56 (32/126) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -1.339 24.750 -0.000) 24.786 1.288 ( 13.768 25.864 -0.000) 29.300 2.135 ( -3.073 -2.262 -0.000) 3.816 2.366 ( 34.830 27.216 0.000) 44.203 3.102 ( 0.228 20.773 -0.000) 20.774 3.706 ( 7.000 9.327 -0.000) 11.661 4.014 ( 7.107 20.338 -0.000) 21.544 5.635 ( -3.984 -6.195 0.000) 7.366 6.226 ( 3.276 8.068 -0.000) 8.708 6.430 ( 6.948 13.241 -0.000) 14.953 6.478 ( 2.497 -5.712 0.000) 6.234 6.926 ( 3.290 13.099 -0.000) 13.506 8.068 ( -2.675 -4.875 0.000) 5.561 8.289 ( 0.124 -0.925 0.000) 0.934 8.395 ( -6.157 2.191 -0.000) 6.535 8.429 ( 7.954 10.681 -0.000) 13.317 9.618 ( 9.774 0.133 0.000) 9.775 10.174 ( 11.604 -0.888 0.000) 11.638 10.209 ( -18.623 -14.970 -0.000) 23.894 11.050 ( -3.071 -8.548 0.000) 9.083 11.389 ( 1.767 3.709 -0.000) 4.108 11.567 ( 17.343 0.497 0.000) 17.351 13.632 ( 16.807 43.825 -0.000) 46.937 16.548 ( -4.806 -1.069 -0.000) 4.923 ======================= Grid point 57 (33/126) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -0.059 14.195 -0.000) 14.195 1.963 ( 4.912 10.283 -0.000) 11.396 2.151 ( 9.532 11.882 -0.000) 15.233 3.173 ( 22.071 3.892 0.000) 22.412 3.789 ( 10.264 30.726 -0.000) 32.395 4.037 ( 8.210 9.110 -0.000) 12.264 4.441 ( 3.125 10.500 -0.000) 10.955 5.424 ( -5.750 -5.602 -0.000) 8.028 6.418 ( 2.245 -1.113 0.000) 2.506 6.467 ( 4.022 8.988 -0.000) 9.847 6.825 ( 9.639 11.664 -0.000) 15.132 7.306 ( 10.399 9.397 0.000) 14.016 7.848 ( -7.354 -7.455 0.000) 10.471 8.172 ( -14.144 -5.804 -0.000) 15.289 8.334 ( 4.160 2.006 0.000) 4.618 8.945 ( 15.864 15.556 0.000) 22.218 9.736 ( -11.306 -2.022 -0.000) 11.485 9.778 ( 7.954 -2.981 0.000) 8.494 10.487 ( 7.317 0.218 0.000) 7.320 10.880 ( 11.396 -2.734 0.000) 11.720 11.510 ( 2.291 3.834 -0.000) 4.466 11.951 ( 17.797 2.444 0.000) 17.965 14.783 ( 21.326 36.045 -0.000) 41.882 16.529 ( 2.003 3.248 -0.000) 3.816 ======================= Grid point 58 (34/126) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 0.955 7.942 -0.000) 7.999 2.006 ( -1.344 1.175 -0.000) 1.785 2.785 ( 16.026 16.636 -0.000) 23.099 3.579 ( 11.600 4.813 0.000) 12.559 4.297 ( 3.937 6.220 -0.000) 7.361 4.354 ( 8.619 5.308 0.000) 10.122 4.525 ( -3.084 1.688 -0.000) 3.516 5.220 ( -5.195 -3.791 -0.000) 6.431 6.645 ( 11.962 10.531 0.000) 15.937 6.698 ( 1.555 7.876 -0.000) 8.028 7.246 ( 11.271 9.058 0.000) 14.459 7.499 ( -8.952 -5.780 -0.000) 10.656 7.556 ( -6.929 -5.272 -0.000) 8.707 7.776 ( -1.075 -3.790 0.000) 3.939 8.522 ( 8.760 4.091 0.000) 9.668 9.320 ( 1.834 2.766 -0.000) 3.319 9.771 ( 4.917 -11.144 0.000) 12.180 9.908 ( 12.549 18.493 -0.000) 22.349 10.235 ( -14.137 -6.136 -0.000) 15.411 11.524 ( 29.901 10.870 0.000) 31.816 11.576 ( -0.298 0.117 -0.000) 0.320 12.298 ( 13.264 1.759 0.000) 13.380 15.796 ( 21.635 25.073 -0.000) 33.117 16.734 ( 9.537 4.531 0.000) 10.559 ======================= Grid point 59 (35/126) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 1.245 4.163 -0.000) 4.345 1.994 ( -1.083 -0.130 -0.000) 1.091 3.329 ( 11.723 11.518 0.000) 16.434 3.766 ( 2.289 -0.096 0.000) 2.291 4.310 ( 0.307 -4.540 0.000) 4.551 4.344 ( 0.450 -7.715 0.000) 7.729 4.721 ( 5.844 10.390 -0.000) 11.920 5.102 ( -2.477 -1.245 -0.000) 2.772 6.720 ( -7.292 0.181 -0.000) 7.295 6.947 ( -13.086 -10.473 -0.000) 16.761 7.176 ( 9.994 12.476 -0.000) 15.985 7.477 ( 8.469 1.376 0.000) 8.580 7.587 ( 3.086 5.018 -0.000) 5.891 7.838 ( 4.902 -4.069 0.000) 6.371 8.810 ( 12.965 3.761 0.000) 13.499 9.404 ( 0.820 5.764 -0.000) 5.822 9.535 ( 1.292 -18.796 0.000) 18.840 9.867 ( -15.431 -1.392 -0.000) 15.494 10.562 ( 15.535 17.266 -0.000) 23.226 11.458 ( -6.081 -5.858 -0.000) 8.444 12.200 ( 19.663 6.676 0.000) 20.765 12.509 ( 7.426 -1.120 0.000) 7.510 16.546 ( 18.265 12.153 0.000) 21.939 16.966 ( 9.202 -1.844 0.000) 9.385 ======================= Grid point 60 (36/126) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( -0.866 0.077 0.000) 0.869 1.956 ( -0.077 0.866 0.000) 0.869 3.668 ( -4.659 -5.082 0.000) 6.894 3.668 ( 5.082 4.659 0.000) 6.894 4.258 ( 3.821 -3.964 0.000) 5.506 4.258 ( 3.964 -3.821 0.000) 5.506 4.993 ( -5.297 -3.529 0.000) 6.365 4.993 ( 3.529 5.297 0.000) 6.365 6.638 ( -4.683 1.859 0.000) 5.039 6.638 ( -1.859 4.683 0.000) 5.039 7.536 ( -3.848 -6.328 0.000) 7.406 7.536 ( 6.328 3.848 0.000) 7.406 7.741 ( -1.759 -7.932 0.000) 8.124 7.741 ( 7.932 1.759 0.000) 8.124 9.162 ( 1.817 -12.680 0.000) 12.809 9.162 ( 12.680 -1.817 0.000) 12.809 9.588 ( -7.145 2.171 0.000) 7.468 9.588 ( -2.171 7.145 0.000) 7.468 11.113 ( -12.022 -11.599 0.000) 16.705 11.113 ( 11.599 12.022 0.000) 16.705 12.513 ( 1.062 -7.581 0.000) 7.655 12.513 ( 7.581 -1.062 0.000) 7.655 16.944 ( 0.801 -10.933 0.000) 10.963 16.944 ( 10.933 -0.801 0.000) 10.963 ======================= Grid point 67 (37/126) ======================= q-point: (-0.15 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 -18.036 -11.498) 21.390 0.829 ( 0.000 -24.946 -18.207) 30.884 1.378 ( 0.000 -43.514 -26.809) 51.110 2.767 ( 0.000 26.846 -24.995) 36.680 2.926 ( 0.000 -3.578 -5.830) 6.841 3.431 ( -0.000 -6.707 3.424) 7.531 3.533 ( -0.000 -15.448 2.720) 15.685 5.726 ( -0.000 4.640 7.242) 8.601 5.943 ( -0.000 -4.644 10.395) 11.385 6.059 ( -0.000 -12.685 6.911) 14.445 6.576 ( 0.000 0.765 -9.037) 9.069 6.711 ( 0.000 -9.618 -1.870) 9.798 8.162 ( -0.000 1.869 -0.151) 1.875 8.216 ( 0.000 -4.080 0.213) 4.086 8.339 ( 0.000 3.626 -2.013) 4.147 8.417 ( 0.000 -2.835 -2.331) 3.670 9.768 ( 0.000 12.204 -17.402) 21.255 10.063 ( -0.000 1.819 4.452) 4.809 10.533 ( -0.000 21.977 27.895) 35.512 11.239 ( -0.000 -1.765 9.041) 9.212 11.352 ( 0.000 2.672 -7.150) 7.633 11.383 ( 0.000 1.128 -2.365) 2.620 12.709 ( 0.000 -36.755 -16.517) 40.296 15.867 ( -0.000 -42.011 49.298) 64.771 ======================= Grid point 70 (38/126) ======================= q-point: (-0.15 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 12.254 2.557 -11.785) 17.193 1.998 ( 17.293 13.374 12.936) 25.402 2.203 ( 3.830 -0.676 -22.044) 22.384 3.202 ( 4.187 17.766 -1.912) 18.353 3.864 ( 27.468 11.574 -6.512) 30.510 4.028 ( 9.416 9.459 0.566) 13.359 4.354 ( 10.313 1.544 8.382) 13.379 5.463 ( -4.323 -4.082 -3.266) 6.783 6.327 ( 4.605 5.528 5.574) 9.102 6.580 ( 4.321 1.660 -7.970) 9.217 6.776 ( 13.239 9.338 5.224) 17.022 7.310 ( 8.322 10.123 -0.311) 13.108 7.865 ( -7.492 -6.536 -1.732) 10.092 8.144 ( -6.715 -9.855 3.191) 12.345 8.325 ( 1.769 -1.159 0.411) 2.155 8.955 ( 14.519 15.485 -1.220) 21.263 9.501 ( -5.247 -7.506 18.991) 21.084 9.897 ( 1.260 3.856 -9.542) 10.369 10.559 ( 3.218 15.774 -5.389) 16.977 10.979 ( -5.880 4.607 -9.719) 12.258 11.415 ( 4.218 2.307 9.925) 11.028 11.925 ( 3.363 17.178 2.890) 17.741 14.820 ( 35.617 20.787 -4.024) 41.435 16.441 ( 5.843 3.776 9.092) 11.448 ======================= Grid point 71 (39/126) ======================= q-point: (-0.15 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 5.462 2.919 -12.366) 13.830 2.152 ( 2.678 -1.578 -10.957) 11.389 2.696 ( 15.552 14.882 5.564) 22.233 3.548 ( 4.321 8.756 4.144) 10.607 4.316 ( 6.956 5.915 0.296) 9.136 4.348 ( -0.556 6.272 1.977) 6.600 4.480 ( 7.852 -1.008 0.538) 7.934 5.280 ( -4.825 -5.038 -5.049) 8.611 6.648 ( 11.687 11.067 -0.452) 16.102 6.742 ( 7.132 2.244 -4.409) 8.680 7.233 ( 10.663 11.788 1.781) 15.994 7.487 ( -6.427 -6.356 0.530) 9.055 7.604 ( -4.405 -6.923 -4.416) 9.319 7.762 ( -4.411 -1.867 1.566) 5.040 8.439 ( 3.446 6.065 8.009) 10.621 9.147 ( -2.452 -2.048 14.641) 14.986 9.769 ( 8.614 17.387 3.211) 19.668 9.959 ( 4.549 2.539 -7.967) 9.519 10.417 ( -6.921 -11.438 -15.862) 20.744 11.493 ( 1.228 0.907 8.245) 8.385 11.539 ( 9.856 28.844 -1.198) 30.505 12.282 ( 2.422 13.228 1.778) 13.565 15.818 ( 24.811 21.246 -2.402) 32.752 16.698 ( 5.451 10.209 3.805) 12.183 ======================= Grid point 72 (40/126) ======================= q-point: (-0.15 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( -0.296 4.336 -11.353) 12.157 2.170 ( 3.731 -3.069 -15.392) 16.132 3.196 ( 9.716 11.090 11.868) 18.927 3.655 ( -1.426 -0.478 11.753) 11.849 4.351 ( -4.122 2.787 -2.854) 5.736 4.376 ( -3.281 0.624 -3.439) 4.794 4.726 ( 9.161 6.253 -0.636) 11.110 5.126 ( -2.486 -3.178 -2.119) 4.558 6.720 ( 0.420 -7.324 -0.059) 7.336 6.971 ( -9.511 -13.577 -2.250) 16.729 7.225 ( 12.530 11.421 -4.987) 17.672 7.506 ( 0.226 7.899 -3.266) 8.550 7.611 ( 5.285 4.157 -2.292) 7.104 7.821 ( -3.491 4.785 1.630) 6.143 8.646 ( 1.208 9.591 14.774) 17.655 9.075 ( -0.640 -2.501 20.268) 20.432 9.799 ( -9.419 3.587 -16.408) 19.257 10.077 ( -2.607 -11.264 -16.209) 19.910 10.517 ( 17.396 14.749 3.865) 23.133 11.396 ( -5.303 -5.839 6.535) 10.243 12.203 ( 6.307 19.648 -0.341) 20.638 12.504 ( -0.559 7.420 0.504) 7.458 16.557 ( 11.724 18.016 -1.106) 21.524 16.953 ( -1.142 9.534 1.355) 9.697 ======================= Grid point 73 (41/126) ======================= q-point: (-0.15 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( -4.102 4.102 -10.687) 12.160 2.176 ( 4.293 -4.293 -16.984) 18.036 3.460 ( -3.049 3.049 15.765) 16.344 3.561 ( 2.176 -2.176 13.631) 13.974 4.333 ( -3.562 3.562 -7.130) 8.731 4.341 ( -2.933 2.933 -5.704) 7.053 4.945 ( -1.830 1.830 2.392) 3.524 5.038 ( 2.980 -2.980 -2.129) 4.722 6.620 ( 1.544 -1.544 -0.118) 2.186 6.698 ( 5.592 -5.592 -3.980) 8.853 7.567 ( -2.773 2.773 -4.481) 5.955 7.601 ( -1.741 1.741 -4.612) 5.228 7.713 ( -3.467 3.467 0.545) 4.933 7.766 ( -1.494 1.494 -1.130) 2.397 8.780 ( -8.073 8.073 21.799) 24.608 9.027 ( 3.741 -3.741 19.363) 20.073 9.729 ( -5.509 5.509 -19.563) 21.057 9.930 ( 4.687 -4.687 -18.340) 19.502 11.037 ( -0.596 0.596 7.295) 7.344 11.085 ( 1.278 -1.278 3.377) 3.830 12.492 ( -5.458 5.458 1.062) 7.792 12.535 ( -3.086 3.086 -1.152) 4.514 16.914 ( -7.437 7.437 1.602) 10.639 16.976 ( -4.203 4.203 -1.731) 6.191 ======================= Grid point 79 (42/126) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -0.000 -16.215 6.156) 17.344 2.031 ( 0.000 -20.721 -11.744) 23.818 2.557 ( 0.000 7.904 -10.847) 13.421 2.952 ( 0.000 -13.041 -27.201) 30.165 3.702 ( -0.000 -9.412 5.612) 10.958 3.733 ( 0.000 -26.629 2.413) 26.739 4.249 ( -0.000 -22.483 4.421) 22.913 5.512 ( -0.000 -3.269 4.362) 5.451 5.969 ( -0.000 -5.523 9.704) 11.166 6.563 ( -0.000 -17.282 9.127) 19.544 6.695 ( 0.000 1.908 -7.857) 8.086 7.116 ( 0.000 -6.858 -4.989) 8.481 8.013 ( 0.000 6.789 -1.653) 6.988 8.119 ( -0.000 4.212 5.434) 6.875 8.519 ( 0.000 -10.712 -0.023) 10.712 8.665 ( 0.000 -6.241 -3.617) 7.213 9.392 ( -0.000 15.932 11.802) 19.828 9.843 ( -0.000 4.010 5.623) 6.906 10.077 ( 0.000 -7.021 -12.953) 14.734 11.073 ( -0.000 -1.960 16.635) 16.750 11.346 ( 0.000 2.999 -2.336) 3.802 11.354 ( 0.000 5.519 -10.207) 11.604 14.563 ( 0.000 -42.252 -8.729) 43.144 16.117 ( -0.000 -12.915 18.552) 22.605 ======================= Grid point 80 (43/126) ======================= q-point: (-0.34 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 10.863 -10.881 -0.212) 15.377 1.626 ( 2.622 -19.290 -18.532) 26.878 2.678 ( -0.617 -5.044 -25.493) 25.995 2.851 ( 18.479 -4.185 -9.389) 21.146 3.232 ( 1.881 -25.389 -4.260) 25.812 3.617 ( 9.709 -9.139 4.008) 13.923 3.859 ( 3.869 -18.487 6.509) 19.977 5.503 ( 1.011 0.490 8.479) 8.553 5.939 ( 8.015 -5.750 10.417) 14.347 6.217 ( 2.217 -17.462 11.260) 20.896 6.722 ( -0.556 0.857 -9.057) 9.115 7.022 ( 5.776 -8.244 -4.881) 11.187 8.091 ( -2.551 4.336 -1.129) 5.156 8.264 ( 0.656 7.818 0.308) 7.852 8.374 ( 1.982 -5.622 -0.837) 6.020 8.552 ( 1.218 -7.361 -4.020) 8.475 9.551 ( -11.450 12.291 18.512) 24.997 9.974 ( 2.628 -4.152 -10.618) 11.700 10.159 ( 18.136 2.279 -0.715) 18.292 11.035 ( 1.132 -2.220 17.887) 18.060 11.405 ( -2.591 5.205 -8.521) 10.316 11.502 ( 7.960 -4.168 2.126) 9.233 13.877 ( 14.821 -37.501 -12.160) 42.117 15.837 ( 6.062 -18.366 25.272) 31.823 ======================= Grid point 84 (44/126) ======================= q-point: (-0.34 -0.06 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( -3.569 4.219 -12.755) 13.900 2.191 ( 9.617 4.828 13.461) 17.234 2.935 ( 7.383 3.237 -18.157) 19.866 3.322 ( 0.121 4.357 8.098) 9.197 4.162 ( -0.035 7.488 -2.251) 7.819 4.262 ( 1.343 5.001 6.775) 8.527 4.720 ( 5.284 -6.688 -1.050) 8.588 5.397 ( -1.823 -9.789 -1.613) 10.088 6.581 ( 6.277 19.117 -1.025) 20.147 6.967 ( 5.692 4.136 -4.516) 8.360 7.171 ( 7.523 8.845 1.892) 11.764 7.355 ( -4.262 6.020 0.567) 7.398 7.628 ( -3.734 -3.137 -1.809) 5.202 7.773 ( -5.573 -14.278 5.282) 16.212 8.469 ( 3.984 -11.005 -2.697) 12.011 8.845 ( -5.577 -0.696 10.315) 11.747 9.486 ( 3.278 19.708 0.958) 20.002 10.173 ( 4.109 -1.420 -4.720) 6.417 10.664 ( -1.506 11.437 -5.128) 12.624 10.946 ( -1.877 28.268 -3.733) 28.575 11.355 ( 1.362 -0.533 7.352) 7.497 11.926 ( -0.236 21.045 0.646) 21.056 15.953 ( 13.108 11.875 -3.431) 18.017 16.474 ( -0.265 8.228 4.043) 9.171 ======================= Grid point 85 (45/126) ======================= q-point: ( 0.66 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -7.219 5.423 -13.546) 16.280 2.449 ( 4.489 4.374 8.875) 10.865 3.092 ( 4.091 2.110 -11.657) 12.532 3.320 ( -4.398 1.063 18.460) 19.007 4.257 ( -5.082 7.122 -6.695) 11.017 4.300 ( -5.212 3.501 -2.247) 6.669 4.730 ( 1.159 1.713 4.425) 4.884 5.240 ( 3.187 -5.675 -1.900) 6.780 6.880 ( -7.867 -3.766 -0.192) 8.724 7.005 ( 1.401 8.994 -0.567) 9.120 7.302 ( -11.409 8.820 -3.605) 14.864 7.424 ( 2.688 -9.534 -0.339) 9.912 7.517 ( 5.517 8.041 -0.973) 9.801 7.698 ( 1.717 5.345 -0.820) 5.674 8.321 ( -2.662 -4.499 4.839) 7.124 8.826 ( 1.413 0.724 7.239) 7.411 9.735 ( -9.766 13.603 -10.605) 19.821 10.276 ( 3.850 -1.255 5.919) 7.172 10.664 ( 7.704 -0.055 -4.961) 9.163 11.279 ( -4.816 -3.295 3.568) 6.840 11.702 ( -1.050 34.880 1.137) 34.914 12.252 ( -2.841 14.595 -1.444) 14.939 16.280 ( -8.128 16.855 1.763) 18.795 16.632 ( -5.039 13.205 -2.291) 14.319 ======================= Grid point 86 (46/126) ======================= q-point: ( 0.66 -0.06 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -7.609 7.609 -13.795) 17.495 2.529 ( -0.282 0.282 5.214) 5.229 3.161 ( -1.157 1.157 -6.707) 6.903 3.272 ( -1.335 1.335 20.714) 20.800 4.249 ( -5.602 5.602 -4.054) 8.899 4.289 ( -6.925 6.925 -9.275) 13.488 4.766 ( -2.660 2.660 6.901) 7.860 5.248 ( 5.134 -5.134 -2.430) 7.656 6.703 ( 0.488 -0.488 -0.110) 0.698 7.096 ( 4.021 -4.021 -9.466) 11.043 7.208 ( -12.835 12.835 7.668) 19.704 7.452 ( -3.525 3.525 -0.636) 5.025 7.706 ( -3.361 3.361 -3.877) 6.134 7.741 ( 0.489 -0.489 -0.445) 0.822 8.245 ( -3.112 3.112 5.467) 7.019 8.855 ( 1.690 -1.690 6.916) 7.318 9.755 ( -10.841 10.841 -13.319) 20.309 10.260 ( 2.464 -2.464 -0.845) 3.586 10.875 ( 3.683 -3.683 13.464) 14.436 11.107 ( -1.022 1.022 -5.998) 6.170 12.059 ( -14.807 14.807 2.968) 21.150 12.357 ( -7.947 7.947 -3.954) 11.914 16.347 ( -18.593 18.593 4.163) 26.622 16.726 ( -11.199 11.199 -5.436) 16.744 ======================= Grid point 90 (47/126) ======================= q-point: (-0.53 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 0.000 -8.213 -3.027) 8.753 2.395 ( 0.000 7.029 -3.768) 7.975 2.649 ( 0.000 -2.180 -1.926) 2.909 3.428 ( -0.000 2.869 12.016) 12.353 3.889 ( -0.000 -3.906 0.996) 4.031 4.121 ( 0.000 -6.432 -6.974) 9.487 5.011 ( 0.000 -7.657 -1.379) 7.780 5.747 ( -0.000 -4.118 1.910) 4.539 6.025 ( -0.000 -3.720 2.552) 4.511 6.690 ( 0.000 2.856 -2.000) 3.487 6.933 ( -0.000 -8.582 3.861) 9.410 7.204 ( -0.000 3.553 -0.340) 3.569 7.905 ( -0.000 1.255 10.699) 10.773 8.090 ( 0.000 -7.525 -10.395) 12.833 8.768 ( -0.000 6.748 -0.366) 6.758 8.849 ( -0.000 -3.610 0.880) 3.716 8.908 ( 0.000 -1.343 -2.398) 2.749 9.649 ( -0.000 0.150 1.940) 1.946 10.452 ( 0.000 4.233 -7.497) 8.610 10.830 ( -0.000 -3.661 13.837) 14.313 11.270 ( 0.000 1.652 -0.524) 1.733 11.383 ( 0.000 1.161 -7.363) 7.454 15.788 ( 0.000 -9.045 -0.463) 9.057 16.282 ( 0.000 -5.469 0.787) 5.525 ======================= Grid point 91 (48/126) ======================= q-point: (-0.53 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 3.802 -11.977 -1.113) 12.615 2.400 ( -2.832 -0.701 -12.612) 12.945 2.786 ( 14.085 -2.340 0.093) 14.279 3.351 ( -6.811 -2.389 -2.636) 7.684 3.841 ( 5.398 -9.504 10.390) 15.080 3.998 ( 4.948 -9.355 -2.304) 10.831 4.689 ( -2.406 -17.520 -5.229) 18.441 5.515 ( -5.869 -5.680 4.659) 9.403 6.104 ( 14.550 -8.451 2.940) 17.081 6.688 ( 2.487 -14.109 5.451) 15.329 6.865 ( 7.095 -2.073 -1.040) 7.464 7.287 ( 2.466 0.070 -1.721) 3.008 7.874 ( -4.396 1.950 3.183) 5.767 7.912 ( -6.891 5.327 -0.117) 8.711 8.682 ( -7.296 -7.180 -2.687) 10.584 8.887 ( -1.434 0.681 9.539) 9.670 9.000 ( 9.792 1.458 -7.647) 12.509 10.008 ( 31.959 1.218 2.329) 32.067 10.421 ( -2.718 -0.166 -13.587) 13.857 10.782 ( 0.655 -0.826 17.409) 17.441 11.383 ( -1.442 1.057 -6.638) 6.875 11.525 ( 15.685 1.445 -0.409) 15.757 15.466 ( 6.076 -28.204 -5.784) 29.425 16.144 ( 3.206 -12.332 8.304) 15.209 ======================= Grid point 92 (49/126) ======================= q-point: (-0.53 -0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 6.717 -9.677 1.514) 11.876 2.326 ( 4.979 -8.009 -20.131) 22.230 2.981 ( 8.031 -0.694 8.618) 11.800 3.167 ( -2.493 -5.306 -14.595) 15.729 3.740 ( 9.385 -13.042 12.226) 20.191 3.947 ( 5.448 -7.178 5.346) 10.478 4.396 ( 9.873 -18.222 -12.559) 24.233 5.422 ( 1.069 -0.777 7.519) 7.634 6.163 ( 12.537 -12.627 2.964) 18.039 6.465 ( 10.475 -18.000 9.628) 22.944 6.896 ( 0.963 -1.849 -7.864) 8.136 7.302 ( 5.584 -5.213 1.116) 7.720 7.932 ( -3.894 7.660 0.408) 8.603 7.990 ( -4.259 12.415 1.979) 13.274 8.385 ( -10.789 -2.813 -3.550) 11.701 8.820 ( 3.828 -7.158 11.880) 14.388 9.170 ( 4.704 0.236 -9.763) 10.839 10.324 ( 1.304 -2.685 -6.777) 7.405 10.722 ( 29.705 -4.493 -2.623) 30.158 10.827 ( 6.272 -3.235 12.932) 14.732 11.373 ( -3.049 3.765 -6.612) 8.197 11.745 ( 11.905 -8.521 5.686) 15.706 15.077 ( 18.204 -31.733 -9.202) 37.723 15.970 ( 10.395 -16.963 13.894) 24.266 ======================= Grid point 97 (50/126) ======================= q-point: ( 0.47 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -12.609 11.310 -11.424) 20.431 2.106 ( -3.205 -0.870 12.930) 13.349 2.782 ( -7.553 2.528 22.756) 24.110 3.282 ( -3.762 7.794 -4.523) 9.765 4.111 ( -6.313 8.767 -2.950) 11.199 4.175 ( -6.207 4.100 -8.185) 11.060 4.551 ( -12.868 -2.017 4.303) 13.717 5.446 ( 2.869 -5.354 0.989) 6.154 6.413 ( -9.762 13.702 -0.198) 16.825 6.832 ( -7.215 3.778 6.434) 10.379 6.947 ( -14.035 6.796 -5.305) 16.472 7.391 ( -1.287 8.339 -1.062) 8.504 7.754 ( 7.944 -4.775 2.485) 9.596 7.898 ( 7.386 -8.318 -7.595) 13.470 8.391 ( -3.621 -10.432 2.656) 11.358 8.981 ( 7.918 -3.385 -8.805) 12.316 9.306 ( -13.894 17.431 -6.557) 23.235 10.140 ( -0.549 0.713 12.951) 12.982 10.688 ( 0.152 22.384 4.236) 22.782 11.007 ( 4.786 12.615 2.604) 13.741 11.303 ( -3.840 0.348 -7.489) 8.424 11.915 ( -1.629 19.437 -2.573) 19.674 15.543 ( -28.150 14.030 5.534) 31.935 16.409 ( -6.950 7.578 -8.169) 13.132 ======================= Grid point 98 (51/126) ======================= q-point: ( 0.47 -0.07 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( -11.042 11.042 -16.125) 22.447 2.058 ( -6.380 6.380 20.402) 22.308 2.720 ( -4.268 4.268 25.759) 26.456 3.334 ( -4.979 4.979 -9.333) 11.691 4.089 ( -10.297 10.297 -5.135) 15.441 4.191 ( -3.226 3.226 -10.337) 11.299 4.394 ( -11.589 11.589 10.610) 19.524 5.449 ( 3.925 -3.925 1.458) 5.739 6.421 ( -11.266 11.266 -1.085) 15.970 6.762 ( -2.553 2.553 8.031) 8.805 6.892 ( -14.767 14.767 -7.518) 22.195 7.464 ( -5.949 5.949 -1.744) 8.592 7.803 ( 6.048 -6.048 4.529) 9.678 7.889 ( 11.112 -11.112 -2.165) 15.863 8.255 ( 0.125 -0.125 -4.911) 4.914 9.020 ( 5.813 -5.813 -9.166) 12.313 9.327 ( -18.086 18.086 -5.053) 26.072 10.158 ( -1.231 1.231 11.995) 12.121 10.835 ( 3.531 -3.531 12.822) 13.760 11.225 ( -3.582 3.582 -15.260) 16.079 11.341 ( -14.720 14.720 5.371) 21.499 12.096 ( -10.055 10.055 -5.778) 15.349 15.379 ( -26.404 26.404 5.636) 37.764 16.410 ( -10.937 10.937 -9.759) 18.288 ======================= Grid point 101 (52/126) ======================= q-point: ( 0.28 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 0.000 14.541 -15.879) 21.531 2.261 ( -0.000 -1.083 7.843) 7.918 2.262 ( -0.000 18.389 4.956) 19.045 2.712 ( -0.000 9.940 24.035) 26.009 3.919 ( 0.000 4.699 -2.695) 5.418 4.218 ( -0.000 18.337 -1.992) 18.445 4.742 ( 0.000 17.730 -5.503) 18.564 5.560 ( -0.000 3.151 4.166) 5.223 6.174 ( 0.000 -1.859 -6.143) 6.418 6.556 ( -0.000 2.617 5.437) 6.034 6.897 ( -0.000 9.502 -0.458) 9.513 7.167 ( -0.000 2.796 0.673) 2.876 7.831 ( -0.000 -7.670 3.213) 8.315 8.335 ( 0.000 6.841 -13.370) 15.019 8.727 ( -0.000 10.115 -0.110) 10.116 8.739 ( -0.000 6.225 1.579) 6.422 9.161 ( 0.000 -18.564 0.740) 18.579 9.817 ( 0.000 -6.156 -2.195) 6.536 10.145 ( 0.000 7.587 -3.752) 8.464 10.884 ( -0.000 -9.251 13.656) 16.494 11.269 ( -0.000 -1.658 0.920) 1.896 11.453 ( 0.000 3.919 -8.511) 9.370 15.177 ( -0.000 32.635 4.612) 32.959 16.466 ( 0.000 0.513 -7.308) 7.325 ======================= Grid point 102 (53/126) ======================= q-point: ( 0.28 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( -5.090 -0.220 -4.763) 6.974 2.300 ( 0.842 7.940 -2.845) 8.476 2.597 ( 3.825 11.597 8.203) 14.711 3.055 ( 15.026 6.218 13.242) 20.971 4.018 ( 5.948 -1.961 -1.317) 6.400 4.370 ( -1.481 0.369 -6.422) 6.601 4.906 ( -9.112 7.888 -2.512) 12.311 5.529 ( -10.222 1.116 5.477) 11.650 6.263 ( 14.096 0.442 -1.491) 14.182 6.735 ( 8.997 5.787 2.754) 11.046 7.042 ( 4.702 0.688 0.457) 4.774 7.238 ( 5.566 -1.437 -0.100) 5.749 7.678 ( -4.110 -2.807 3.703) 6.203 8.226 ( -17.718 -5.605 -9.731) 20.977 8.594 ( -10.382 3.994 3.656) 11.710 9.019 ( 7.336 0.504 -7.115) 10.232 9.133 ( 17.254 -5.784 -0.695) 18.211 10.019 ( 32.063 -2.693 -0.290) 32.177 10.216 ( -8.065 12.827 -1.227) 15.201 10.674 ( -3.829 -7.398 12.911) 15.365 11.487 ( 12.111 0.683 -3.531) 12.633 11.526 ( 9.400 -0.210 -3.645) 10.084 15.710 ( 6.181 15.652 3.451) 17.179 16.458 ( 2.211 -3.506 -4.010) 5.767 ======================= Grid point 103 (54/126) ======================= q-point: ( 0.28 -0.08 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -1.687 -4.208 -3.531) 5.746 2.403 ( -3.252 5.007 13.220) 14.506 2.920 ( 10.381 6.234 -7.237) 14.107 3.404 ( 12.786 0.553 1.414) 12.876 4.001 ( 5.044 -10.798 2.671) 12.214 4.261 ( -1.471 -7.450 -1.080) 7.670 4.842 ( -4.139 3.009 -4.698) 6.947 5.312 ( -8.473 -0.807 4.857) 9.800 6.611 ( 19.334 -4.064 -0.419) 19.761 6.963 ( 1.841 -3.052 4.415) 5.674 7.051 ( 10.878 -8.002 1.071) 13.546 7.350 ( 7.290 0.929 0.482) 7.365 7.659 ( -4.104 5.358 -0.910) 6.810 7.704 ( -15.358 -4.261 -0.342) 15.941 8.508 ( -7.169 1.629 -0.169) 7.354 8.968 ( 2.882 -8.653 -8.878) 12.728 9.387 ( 11.351 -1.590 -0.484) 11.472 10.382 ( -5.806 -0.009 3.977) 7.038 10.476 ( 3.232 11.527 4.662) 12.848 10.853 ( 45.347 -2.323 1.343) 45.427 11.487 ( -1.340 -2.018 -5.885) 6.364 11.895 ( 19.719 -2.555 0.665) 19.895 16.004 ( 12.640 -3.981 0.657) 13.268 16.408 ( 7.264 -10.965 -0.472) 13.162 ======================= Grid point 104 (55/126) ======================= q-point: (-0.72 -0.08 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 2.417 -4.789 -3.943) 6.657 2.408 ( -3.821 3.434 19.735) 20.393 3.147 ( 9.862 -4.313 -15.192) 18.618 3.569 ( 4.742 -0.156 -11.809) 12.727 3.896 ( 9.212 -11.844 12.505) 19.532 4.080 ( 1.387 -9.033 5.318) 10.574 4.867 ( 2.241 -0.554 -9.130) 9.417 5.233 ( -2.783 2.691 7.172) 8.150 6.683 ( 6.662 -12.075 -0.749) 13.811 6.835 ( 7.852 -10.676 7.684) 15.319 7.152 ( 7.769 -5.331 -6.712) 11.569 7.422 ( 1.734 -4.021 3.275) 5.468 7.579 ( -0.443 10.237 2.849) 10.635 7.735 ( -5.082 4.018 1.579) 6.668 8.415 ( 0.326 -2.967 -10.937) 11.337 8.871 ( 5.077 -8.415 3.289) 10.364 9.526 ( 4.973 -0.270 -7.190) 8.746 10.192 ( -5.880 -1.490 14.222) 15.461 10.874 ( 9.468 11.303 -3.024) 15.052 11.214 ( -1.939 -9.014 -3.765) 9.959 11.702 ( 27.780 -3.121 -3.172) 28.134 12.079 ( 11.655 -10.882 3.650) 16.358 16.070 ( 18.771 -18.827 -5.450) 27.138 16.349 ( 14.067 -15.769 6.524) 22.116 ======================= Grid point 110 (56/126) ======================= q-point: ( 0.28 -0.08 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -10.506 10.506 14.423) 20.707 1.621 ( -19.394 19.394 -6.677) 28.229 2.205 ( 2.402 -2.402 18.069) 18.386 3.130 ( -7.056 7.056 0.482) 9.991 3.251 ( -30.107 30.107 13.784) 44.754 3.847 ( -9.075 9.075 -1.470) 12.917 4.143 ( -11.033 11.033 -7.102) 17.143 5.545 ( 3.926 -3.926 0.299) 5.560 6.235 ( -5.085 5.085 -7.196) 10.174 6.531 ( -11.376 11.376 -7.573) 17.781 6.552 ( 0.632 -0.632 7.600) 7.652 7.117 ( -10.679 10.679 2.607) 15.326 7.993 ( 5.586 -5.586 1.303) 8.007 8.272 ( 5.608 -5.608 -0.886) 7.980 8.302 ( 0.053 -0.053 0.023) 0.079 8.664 ( -13.932 13.932 1.874) 19.792 9.677 ( 12.424 -12.424 -19.063) 25.925 9.843 ( -4.127 4.127 8.634) 10.422 10.423 ( -10.934 10.934 2.514) 15.667 11.103 ( 6.179 -6.179 12.072) 14.903 11.340 ( -3.193 3.193 -10.377) 11.317 11.799 ( -10.051 10.051 -4.370) 14.871 14.160 ( -30.839 30.839 5.375) 43.943 16.340 ( -3.898 3.898 -15.243) 16.209 ======================= Grid point 112 (57/126) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -0.000 28.912 -0.000) 28.912 1.241 ( -0.000 29.892 -0.000) 29.892 1.954 ( -0.000 31.559 -0.000) 31.559 2.171 ( 0.000 -2.605 0.000) 2.605 3.101 ( -0.000 20.837 -0.000) 20.837 3.629 ( -0.000 9.852 -0.000) 9.852 3.948 ( -0.000 23.434 -0.000) 23.434 5.676 ( 0.000 -6.468 0.000) 6.468 6.194 ( -0.000 8.043 -0.000) 8.043 6.360 ( -0.000 15.173 -0.000) 15.173 6.428 ( 0.000 -3.081 0.000) 3.081 6.919 ( -0.000 9.657 -0.000) 9.657 8.088 ( 0.000 -4.962 0.000) 4.962 8.309 ( 0.000 -0.206 0.000) 0.206 8.335 ( -0.000 8.039 -0.000) 8.039 8.475 ( -0.000 5.321 -0.000) 5.321 9.478 ( 0.000 -2.076 0.000) 2.076 10.048 ( 0.000 -3.859 0.000) 3.859 10.452 ( 0.000 -17.294 0.000) 17.294 11.080 ( 0.000 -8.453 0.000) 8.453 11.333 ( 0.000 -1.794 0.000) 1.794 11.371 ( -0.000 3.698 -0.000) 3.698 13.472 ( -0.000 48.831 -0.000) 48.831 16.613 ( 0.000 -2.401 0.000) 2.401 ======================= Grid point 113 (58/126) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -9.267 20.983 -0.000) 22.938 1.777 ( 9.606 24.112 -0.000) 25.955 2.123 ( -2.213 1.154 -0.000) 2.496 2.660 ( 27.704 8.137 0.000) 28.874 3.683 ( 2.155 33.391 -0.000) 33.460 3.886 ( 6.748 8.670 -0.000) 10.987 4.409 ( 0.306 19.584 -0.000) 19.586 5.520 ( -3.914 -5.277 0.000) 6.570 6.378 ( 2.107 -4.673 0.000) 5.126 6.393 ( 3.653 8.934 -0.000) 9.652 6.690 ( 4.173 13.204 -0.000) 13.848 7.138 ( 6.096 8.369 -0.000) 10.354 7.948 ( -2.603 -7.516 0.000) 7.954 8.300 ( -1.260 2.625 -0.000) 2.912 8.442 ( -12.884 2.157 -0.000) 13.063 8.667 ( 12.271 13.327 -0.000) 18.116 9.566 ( 13.620 -6.070 0.000) 14.911 10.024 ( -16.689 -4.140 -0.000) 17.194 10.140 ( 18.440 -2.415 0.000) 18.597 10.863 ( -2.979 -10.263 0.000) 10.687 11.471 ( 1.614 4.510 -0.000) 4.791 11.554 ( 21.233 -1.488 0.000) 21.285 14.477 ( 10.288 42.212 -0.000) 43.448 16.539 ( -2.236 -0.014 -0.000) 2.236 ======================= Grid point 114 (59/126) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -5.271 11.590 -0.000) 12.732 2.052 ( -3.321 2.543 -0.000) 4.183 2.483 ( 14.636 18.357 -0.000) 23.477 3.259 ( 21.464 4.597 0.000) 21.950 4.180 ( 9.335 4.442 0.000) 10.338 4.235 ( 1.940 14.703 -0.000) 14.830 4.610 ( -5.949 7.644 -0.000) 9.686 5.334 ( -6.428 -3.453 -0.000) 7.297 6.446 ( 8.778 4.364 0.000) 9.803 6.654 ( 3.369 10.019 -0.000) 10.570 7.041 ( 9.169 10.048 -0.000) 13.602 7.420 ( 10.242 2.112 0.000) 10.458 7.699 ( -6.697 -7.775 0.000) 10.262 8.047 ( -20.607 -7.437 -0.000) 21.908 8.390 ( 3.893 3.720 0.000) 5.385 9.188 ( 12.360 8.911 0.000) 15.237 9.633 ( 9.613 -11.833 0.000) 15.245 9.831 ( -5.461 11.804 -0.000) 13.007 10.440 ( -4.016 -3.836 -0.000) 5.553 10.863 ( 33.471 0.219 0.000) 33.471 11.571 ( 0.942 2.084 -0.000) 2.287 11.961 ( 21.332 -0.862 0.000) 21.349 15.428 ( 15.697 29.431 -0.000) 33.355 16.587 ( 5.096 1.946 0.000) 5.455 ======================= Grid point 115 (60/126) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -1.776 6.030 -0.000) 6.287 2.026 ( -2.376 0.670 -0.000) 2.468 3.079 ( 13.963 13.791 0.000) 19.625 3.640 ( 11.355 1.249 0.000) 11.423 4.297 ( 4.676 -8.971 0.000) 10.116 4.314 ( -1.224 -3.709 0.000) 3.906 4.666 ( -0.934 10.614 -0.000) 10.655 5.168 ( -4.653 -1.694 -0.000) 4.951 6.840 ( -3.723 5.922 -0.000) 6.995 6.853 ( 14.198 8.980 0.000) 16.800 7.320 ( 8.199 -1.826 0.000) 8.400 7.350 ( -17.364 -6.830 -0.000) 18.659 7.543 ( -0.047 4.227 -0.000) 4.227 7.701 ( 6.678 -5.426 0.000) 8.604 8.576 ( 10.233 1.304 0.000) 10.315 9.392 ( 1.091 5.292 -0.000) 5.403 9.476 ( 4.646 -17.954 0.000) 18.546 10.150 ( -13.334 -3.568 -0.000) 13.803 10.281 ( 12.613 19.250 -0.000) 23.014 11.543 ( -1.591 -3.776 0.000) 4.097 11.673 ( 34.138 5.063 0.000) 34.511 12.291 ( 15.153 -2.165 0.000) 15.307 16.181 ( 18.493 13.850 0.000) 23.104 16.754 ( 11.376 -3.191 0.000) 11.815 ======================= Grid point 116 (61/126) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( -0.047 2.716 -0.000) 2.717 1.989 ( -1.687 -0.375 -0.000) 1.729 3.521 ( 9.272 8.129 0.000) 12.331 3.726 ( 0.521 -4.002 0.000) 4.036 4.173 ( 4.937 -9.463 0.000) 10.674 4.185 ( 2.505 -8.006 0.000) 8.389 4.911 ( 3.830 8.811 -0.000) 9.608 5.081 ( -3.507 -1.288 -0.000) 3.736 6.736 ( -7.915 1.650 -0.000) 8.085 6.802 ( -10.310 -4.209 -0.000) 11.136 7.383 ( 8.235 8.292 -0.000) 11.686 7.482 ( 9.842 -1.524 0.000) 9.960 7.639 ( 1.053 0.412 0.000) 1.130 7.706 ( 5.476 -8.727 0.000) 10.303 8.837 ( 16.095 -0.489 0.000) 16.102 9.165 ( 1.496 -19.202 0.000) 19.260 9.560 ( 1.429 10.119 -0.000) 10.220 9.830 ( -13.406 -2.491 -0.000) 13.636 10.871 ( 13.146 14.571 -0.000) 19.625 11.314 ( -8.602 -9.128 0.000) 12.543 12.257 ( 19.754 -0.343 0.000) 19.757 12.429 ( 7.729 -7.410 0.000) 10.708 16.656 ( 17.743 -0.990 0.000) 17.771 16.830 ( 10.414 -12.083 0.000) 15.951 ======================= Grid point 123 (62/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 0.000 -28.468) 28.468 0.530 ( 0.000 0.000 -28.468) 28.468 0.776 ( 0.000 0.000 -41.576) 41.576 2.885 ( 0.000 0.000 -3.815) 3.815 3.324 ( -0.000 -0.000 3.557) 3.557 3.363 ( -0.000 -0.000 3.423) 3.423 3.363 ( -0.000 -0.000 3.423) 3.423 5.787 ( -0.000 -0.000 6.981) 6.981 5.895 ( -0.000 -0.000 10.123) 10.123 5.895 ( -0.000 -0.000 10.123) 10.123 6.583 ( 0.000 0.000 -8.768) 8.768 6.583 ( 0.000 0.000 -8.768) 8.768 8.177 ( -0.000 -0.000 0.272) 0.272 8.177 ( -0.000 -0.000 0.272) 0.272 8.389 ( 0.000 0.000 -2.367) 2.367 8.389 ( 0.000 0.000 -2.367) 2.367 10.080 ( -0.000 -0.000 4.605) 4.605 10.080 ( -0.000 -0.000 4.605) 4.605 10.823 ( -0.000 -0.000 32.749) 32.749 11.208 ( -0.000 -0.000 9.938) 9.938 11.394 ( 0.000 0.000 -2.482) 2.482 11.394 ( 0.000 0.000 -2.482) 2.482 12.303 ( 0.000 0.000 -30.033) 30.033 14.930 ( -0.000 -0.000 4.180) 4.180 ======================= Grid point 126 (63/126) ======================= q-point: (-0.10 -0.10 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 6.488 6.488 -13.991) 16.731 2.123 ( 0.914 0.914 -4.940) 5.106 2.378 ( 16.500 16.500 -1.567) 23.387 3.435 ( 7.845 7.845 2.548) 11.383 4.125 ( 12.582 12.582 -2.085) 17.915 4.227 ( 11.201 11.201 -5.499) 16.768 4.394 ( 2.178 2.178 10.401) 10.847 5.376 ( -4.882 -4.882 -5.393) 8.761 6.452 ( 8.131 8.131 2.240) 11.715 6.631 ( 4.080 4.080 -6.047) 8.358 6.999 ( 12.735 12.735 4.071) 18.464 7.483 ( 6.470 6.470 0.472) 9.163 7.724 ( -7.661 -7.661 -3.344) 11.339 7.915 ( -11.237 -11.237 0.764) 15.910 8.368 ( 3.599 3.599 5.961) 7.839 9.170 ( 2.873 2.873 5.787) 7.071 9.494 ( 10.807 10.807 12.361) 19.657 9.955 ( 1.125 1.125 -8.954) 9.094 10.572 ( -7.706 -7.706 -14.646) 18.256 11.264 ( 17.744 17.744 -2.901) 25.261 11.461 ( 2.369 2.369 9.630) 10.196 12.178 ( 8.970 8.970 2.976) 13.030 15.298 ( 27.506 27.506 -3.054) 39.019 16.559 ( 7.792 7.792 6.053) 12.572 ======================= Grid point 127 (64/126) ======================= q-point: (-0.10 -0.10 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 4.117 4.117 -14.083) 15.239 2.134 ( 0.043 0.043 -12.456) 12.456 2.972 ( 13.299 13.299 9.135) 20.909 3.650 ( 2.347 2.347 8.532) 9.155 4.393 ( 1.570 1.570 -3.009) 3.739 4.399 ( -0.665 -0.665 4.922) 5.011 4.554 ( 7.827 7.827 -3.032) 11.476 5.193 ( -4.108 -4.108 -4.388) 7.281 6.715 ( 0.199 0.199 0.232) 0.364 6.947 ( 14.363 14.363 -4.883) 20.892 7.222 ( -14.310 -14.310 -0.460) 20.243 7.458 ( 8.848 8.848 -0.963) 12.550 7.516 ( -1.091 -1.091 -4.933) 5.168 7.826 ( 2.962 2.962 2.141) 4.705 8.565 ( 6.248 6.248 12.015) 14.914 9.103 ( -2.137 -2.137 17.814) 18.069 9.928 ( -2.165 -2.165 -11.174) 11.586 10.156 ( 12.945 12.945 4.944) 18.963 10.203 ( -4.571 -4.571 -19.095) 20.160 11.469 ( -2.440 -2.440 7.655) 8.397 11.987 ( 16.725 16.725 -0.979) 23.673 12.460 ( 5.429 5.429 1.423) 7.808 16.234 ( 20.547 20.547 -1.749) 29.110 16.884 ( 7.721 7.721 2.576) 11.219 ======================= Grid point 128 (65/126) ======================= q-point: (-0.10 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 2.351 2.351 -14.252) 14.635 2.119 ( -0.961 -0.961 -13.918) 13.984 3.381 ( 8.003 8.003 13.526) 17.637 3.608 ( -3.871 -3.871 14.182) 15.202 4.374 ( -0.735 -0.735 -5.754) 5.847 4.376 ( -0.568 -0.568 -4.100) 4.178 4.864 ( 7.332 7.332 -0.632) 10.388 5.066 ( -3.272 -3.272 -0.764) 4.690 6.623 ( -2.144 -2.144 -0.857) 3.151 6.732 ( -8.692 -8.692 -2.069) 12.466 7.454 ( 10.192 10.192 -6.009) 15.616 7.653 ( 0.206 0.206 -4.341) 4.351 7.653 ( 6.102 6.102 -1.541) 8.767 7.843 ( -2.598 -2.598 1.541) 3.984 8.814 ( 6.211 6.211 18.534) 20.510 9.007 ( -3.503 -3.503 22.566) 23.103 9.840 ( -1.473 -1.473 -16.576) 16.707 9.892 ( -4.845 -4.845 -21.624) 22.684 10.804 ( 14.436 14.436 5.014) 21.022 11.255 ( -8.728 -8.728 6.026) 13.736 12.456 ( 7.378 7.378 -0.244) 10.436 12.579 ( 0.437 0.437 0.337) 0.704 16.846 ( 10.826 10.826 -0.646) 15.323 17.052 ( 0.013 0.013 0.714) 0.714 ======================= Grid point 134 (66/126) ======================= q-point: (-0.29 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 0.000 -10.664 -4.448) 11.555 1.608 ( 0.000 -22.378 -16.370) 27.726 2.589 ( 0.000 -26.591 -26.501) 37.541 2.741 ( 0.000 9.969 -13.236) 16.570 3.235 ( 0.000 -19.073 -3.261) 19.350 3.508 ( -0.000 -10.111 6.256) 11.889 3.823 ( -0.000 -21.366 5.401) 22.038 5.492 ( -0.000 0.838 10.388) 10.422 5.849 ( -0.000 -6.520 10.880) 12.684 6.206 ( -0.000 -18.842 11.320) 21.981 6.727 ( 0.000 1.392 -8.747) 8.857 6.964 ( 0.000 -8.394 -6.026) 10.333 8.118 ( 0.000 3.651 -0.880) 3.756 8.256 ( -0.000 8.753 -0.646) 8.776 8.332 ( 0.000 -8.200 0.015) 8.200 8.553 ( 0.000 -5.069 -3.936) 6.418 9.705 ( -0.000 16.815 18.230) 24.801 9.910 ( -0.000 2.841 6.709) 7.286 9.966 ( 0.000 -3.433 -13.520) 13.950 11.026 ( -0.000 -2.206 17.990) 18.124 11.401 ( 0.000 2.511 -3.020) 3.928 11.446 ( 0.000 2.600 -7.612) 8.044 13.735 ( 0.000 -41.268 -12.895) 43.236 15.778 ( -0.000 -22.997 27.418) 35.785 ======================= Grid point 135 (67/126) ======================= q-point: (-0.29 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 4.886 -4.886 -12.692) 14.450 1.307 ( 11.556 -11.556 -22.836) 28.081 2.252 ( 28.111 -28.111 -26.725) 47.902 2.954 ( -7.001 7.001 -12.223) 15.730 2.978 ( 1.669 -1.669 -1.223) 2.658 3.463 ( 7.551 -7.551 4.227) 11.485 3.548 ( 11.750 -11.750 6.172) 17.726 5.518 ( -0.886 0.886 12.516) 12.579 5.839 ( 5.984 -5.984 11.622) 14.377 5.931 ( 9.455 -9.455 11.804) 17.836 6.741 ( -0.783 0.783 -8.650) 8.721 6.877 ( 6.005 -6.005 -7.236) 11.158 8.150 ( -1.764 1.764 -0.660) 2.580 8.246 ( 3.751 -3.751 0.780) 5.361 8.405 ( -1.700 1.700 -4.479) 5.083 8.464 ( 0.749 -0.749 -3.945) 4.085 9.784 ( -11.126 11.126 21.170) 26.376 9.924 ( 0.731 -0.731 -6.694) 6.774 10.171 ( 2.329 -2.329 3.957) 5.148 11.000 ( 1.506 -1.506 18.519) 18.641 11.413 ( 2.667 -2.667 0.661) 3.829 11.472 ( -1.245 1.245 -6.144) 6.391 13.293 ( 21.517 -21.517 -18.785) 35.761 15.453 ( 19.575 -19.575 27.854) 39.271 ======================= Grid point 139 (68/126) ======================= q-point: (-0.29 -0.11 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( -3.014 4.112 -13.428) 14.364 2.324 ( 8.209 6.015 6.365) 12.004 2.980 ( 7.106 2.969 -14.207) 16.160 3.390 ( -2.287 1.460 15.779) 16.011 4.289 ( 1.238 5.729 -0.845) 5.921 4.363 ( -0.129 4.486 2.106) 4.958 4.666 ( 4.809 1.408 -2.201) 5.473 5.247 ( -3.796 -5.845 -1.206) 7.073 6.874 ( 8.355 -2.758 -0.945) 8.849 6.966 ( 3.418 11.097 -4.021) 12.288 7.359 ( 5.340 -3.274 1.181) 6.374 7.392 ( -0.594 5.288 -2.272) 5.786 7.553 ( -8.687 -1.124 1.244) 8.848 7.687 ( -0.429 6.422 -1.017) 6.516 8.335 ( 1.390 -1.892 5.963) 6.408 8.836 ( -2.664 -0.912 8.726) 9.169 9.848 ( 0.920 17.027 -1.703) 17.137 10.169 ( 4.630 0.684 -1.417) 4.890 10.608 ( -1.927 -5.936 -11.390) 12.988 11.326 ( -0.101 -2.654 7.914) 8.348 11.684 ( 2.959 35.324 -0.766) 35.456 12.276 ( 0.361 14.796 1.018) 14.835 16.238 ( 11.770 17.252 -2.489) 21.033 16.683 ( 0.247 12.786 3.069) 13.152 ======================= Grid point 140 (69/126) ======================= q-point: ( 0.71 -0.11 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -6.074 6.528 -14.493) 17.016 2.494 ( 3.846 0.138 -1.316) 4.068 3.146 ( 2.906 3.399 -0.765) 4.537 3.312 ( -3.080 -1.782 17.675) 18.029 4.356 ( -5.082 3.687 -2.771) 6.863 4.384 ( -2.499 4.587 -5.822) 7.822 4.803 ( -0.512 5.223 3.478) 6.296 5.152 ( 3.644 -4.143 -1.378) 5.687 6.715 ( -1.432 -7.862 -0.236) 7.995 6.978 ( 4.443 -12.623 -3.996) 13.966 7.413 ( -5.226 11.962 3.051) 13.406 7.538 ( -3.501 9.745 -5.648) 11.795 7.679 ( 2.234 7.383 0.119) 7.714 7.780 ( -1.448 2.241 -2.459) 3.628 8.332 ( -4.714 4.706 8.069) 10.463 8.807 ( 2.653 -2.963 9.682) 10.467 9.944 ( -8.632 8.145 -16.143) 20.036 10.228 ( 0.905 -3.407 -0.845) 3.625 10.729 ( 9.855 6.637 6.342) 13.468 11.176 ( -4.422 -6.968 1.832) 8.454 12.229 ( -3.553 19.548 1.028) 19.895 12.466 ( -3.419 7.668 -1.429) 8.517 16.618 ( -7.436 17.116 1.789) 18.747 16.878 ( -4.704 10.844 -2.234) 12.029 ======================= Grid point 145 (70/126) ======================= q-point: (-0.48 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 0.000 -12.163 -5.136) 13.203 2.522 ( 0.000 -10.730 -7.130) 12.883 2.544 ( 0.000 7.800 -4.715) 9.114 3.441 ( -0.000 -1.596 1.648) 2.294 3.772 ( -0.000 -8.044 4.137) 9.045 3.944 ( 0.000 -12.296 -0.597) 12.310 4.720 ( 0.000 -21.422 -3.760) 21.749 5.596 ( -0.000 -10.499 3.351) 11.021 5.933 ( -0.000 -5.683 5.726) 8.068 6.697 ( -0.000 -15.351 9.009) 17.800 6.754 ( 0.000 3.571 -4.372) 5.646 7.266 ( 0.000 1.107 -2.454) 2.692 7.916 ( -0.000 0.712 3.039) 3.121 8.004 ( -0.000 0.730 0.024) 0.730 8.719 ( 0.000 -9.339 0.224) 9.342 8.845 ( 0.000 -4.743 -3.758) 6.051 8.973 ( -0.000 12.714 1.444) 12.795 9.678 ( -0.000 2.475 4.691) 5.304 10.466 ( 0.000 -2.928 -14.351) 14.646 10.781 ( -0.000 -2.077 18.351) 18.468 11.319 ( 0.000 3.321 -1.437) 3.618 11.422 ( 0.000 3.394 -7.235) 7.992 15.409 ( 0.000 -28.976 -5.572) 29.507 16.116 ( -0.000 -12.445 8.300) 14.959 ======================= Grid point 146 (71/126) ======================= q-point: (-0.48 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 4.094 -9.578 -6.750) 12.413 2.263 ( 1.505 -12.544 -16.113) 20.475 2.798 ( 9.654 3.315 0.916) 10.248 3.265 ( -7.167 -6.375 -10.860) 14.490 3.602 ( 4.399 -15.576 12.734) 20.595 3.793 ( 10.432 -11.457 -0.658) 15.509 4.266 ( 3.245 -24.928 -7.307) 26.179 5.396 ( 1.002 -6.271 8.833) 10.879 5.927 ( 10.835 -9.320 6.307) 15.622 6.360 ( 1.370 -18.781 10.754) 21.686 6.857 ( 2.938 0.645 -5.950) 6.667 7.229 ( 1.781 -5.418 -3.220) 6.550 7.999 ( -2.787 8.650 0.519) 9.102 8.039 ( -1.750 8.792 1.088) 9.030 8.527 ( -1.862 -8.417 -0.850) 8.663 8.760 ( 1.822 -8.390 0.865) 8.629 9.158 ( -3.338 9.588 -0.044) 10.152 10.034 ( 27.447 1.218 3.042) 27.642 10.373 ( 1.756 -4.001 -12.053) 12.821 10.744 ( 2.398 -3.506 16.415) 16.956 11.432 ( -0.734 3.711 -4.580) 5.940 11.538 ( 7.640 -0.721 -0.247) 7.677 14.817 ( 8.806 -37.208 -9.534) 39.406 15.831 ( 4.161 -19.681 15.492) 25.390 ======================= Grid point 147 (72/126) ======================= q-point: (-0.48 -0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 5.516 -5.516 -5.419) 9.499 2.142 ( 9.942 -9.942 -21.857) 25.989 2.972 ( 2.199 -2.199 13.639) 13.989 3.078 ( 1.774 -1.774 -19.352) 19.514 3.472 ( 14.418 -14.418 8.090) 21.936 3.812 ( 7.600 -7.600 7.710) 13.228 4.015 ( 18.942 -18.942 -15.918) 31.161 5.373 ( 4.190 -4.190 11.775) 13.182 5.952 ( 9.612 -9.612 6.167) 14.926 6.147 ( 13.454 -13.454 10.935) 21.945 6.882 ( 0.039 -0.039 -8.674) 8.674 7.191 ( 5.690 -5.690 -0.491) 8.062 8.050 ( -4.736 4.736 -1.614) 6.889 8.207 ( -6.580 6.580 2.466) 9.626 8.382 ( -3.720 3.720 -3.693) 6.428 8.651 ( 7.907 -7.907 5.706) 12.554 9.221 ( -4.125 4.125 -3.690) 6.903 10.259 ( 4.532 -4.532 -8.810) 10.895 10.553 ( 15.054 -15.054 -3.987) 21.660 10.719 ( 5.607 -5.607 19.468) 21.021 11.459 ( -4.328 4.328 -4.825) 7.794 11.568 ( 8.114 -8.114 5.879) 12.893 14.508 ( 25.642 -25.642 -12.644) 38.404 15.647 ( 15.344 -15.344 18.672) 28.627 ======================= Grid point 152 (73/126) ======================= q-point: ( 0.52 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( -6.931 5.982 -8.724) 12.646 2.165 ( -5.631 6.363 14.762) 17.033 2.836 ( -7.319 4.090 20.086) 21.766 3.397 ( -1.515 3.479 -12.650) 13.207 4.244 ( -2.847 4.150 -5.768) 7.654 4.277 ( -8.201 7.046 -4.953) 11.893 4.568 ( -6.139 3.237 7.289) 10.065 5.351 ( 5.900 -4.702 1.749) 7.744 6.661 ( -12.773 9.283 0.872) 15.814 6.850 ( -6.358 3.519 7.077) 10.143 7.166 ( -12.899 12.379 -5.808) 18.798 7.483 ( 4.648 -2.779 -0.186) 5.418 7.699 ( 3.632 -2.723 5.117) 6.840 7.719 ( 6.393 -3.712 -3.138) 8.032 8.287 ( -2.762 -0.483 -6.733) 7.293 8.915 ( 5.067 -3.179 -8.419) 10.328 9.661 ( -15.606 18.512 -7.556) 25.364 10.156 ( 1.113 0.432 11.666) 11.727 10.707 ( 7.314 -6.752 13.987) 17.168 11.292 ( -3.152 0.453 -12.167) 12.577 11.577 ( -8.648 29.181 2.751) 30.560 12.233 ( -4.341 13.186 -3.548) 14.329 15.880 ( -23.928 20.258 4.263) 31.641 16.603 ( -7.893 11.799 -6.335) 15.545 ======================= Grid point 156 (74/126) ======================= q-point: ( 0.33 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 0.000 0.394 -13.160) 13.165 2.299 ( -0.000 6.300 -0.271) 6.306 2.545 ( -0.000 10.773 2.481) 11.055 2.898 ( -0.000 9.179 25.486) 27.088 3.956 ( 0.000 -0.990 -1.715) 1.981 4.386 ( 0.000 0.582 -7.763) 7.785 5.010 ( 0.000 8.655 -2.235) 8.939 5.656 ( -0.000 5.178 5.527) 7.574 6.100 ( 0.000 -5.281 -1.113) 5.397 6.627 ( -0.000 4.508 0.977) 4.613 6.995 ( -0.000 -0.247 0.104) 0.268 7.184 ( -0.000 -0.328 0.362) 0.488 7.724 ( -0.000 -2.209 6.060) 6.450 8.452 ( 0.000 0.563 -16.070) 16.080 8.815 ( -0.000 -12.441 2.279) 12.648 8.831 ( -0.000 3.054 1.106) 3.248 8.889 ( -0.000 6.033 -0.664) 6.070 9.699 ( 0.000 -5.699 -0.634) 5.734 10.333 ( 0.000 11.451 -2.820) 11.793 10.721 ( -0.000 -7.755 12.786) 14.953 11.253 ( -0.000 0.141 0.271) 0.305 11.505 ( 0.000 1.390 -7.193) 7.326 15.651 ( -0.000 15.851 3.808) 16.301 16.440 ( 0.000 -3.716 -4.399) 5.759 ======================= Grid point 157 (75/126) ======================= q-point: ( 0.33 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( -3.920 -5.416 -9.677) 11.762 2.440 ( -0.479 6.146 2.851) 6.792 2.753 ( 6.956 3.891 0.082) 7.971 3.159 ( 10.363 4.868 13.683) 17.842 3.918 ( 3.467 -8.250 0.753) 8.980 4.290 ( -1.263 -7.686 -6.803) 10.341 4.959 ( -6.835 -2.563 -3.166) 7.956 5.511 ( -11.755 -3.263 5.523) 13.392 6.231 ( 18.859 -5.036 -0.443) 19.525 6.828 ( 9.465 3.373 0.363) 10.055 6.906 ( 4.355 -13.308 3.638) 14.468 7.242 ( 3.623 2.667 0.013) 4.499 7.722 ( -3.292 6.189 2.821) 7.556 8.033 ( -15.960 -11.701 -3.143) 20.038 8.694 ( -10.365 5.147 1.469) 11.666 8.909 ( 3.681 -8.109 -3.533) 9.580 9.132 ( 13.977 1.825 -5.754) 15.225 9.979 ( 35.182 -1.309 0.776) 35.215 10.483 ( -4.687 13.569 -3.409) 14.755 10.534 ( -3.586 -7.182 12.408) 14.779 11.504 ( 18.361 -0.077 -0.331) 18.364 11.507 ( 0.168 -0.246 -5.448) 5.456 15.822 ( 6.169 -4.453 1.733) 7.804 16.322 ( 2.218 -10.930 -1.642) 11.272 ======================= Grid point 158 (76/126) ======================= q-point: (-0.67 -0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -0.743 -5.638 -9.865) 11.386 2.482 ( -3.623 3.245 15.925) 16.651 2.940 ( 11.219 -4.310 -10.870) 16.205 3.424 ( 9.686 1.826 -0.831) 9.892 3.755 ( 4.775 -14.387 7.092) 16.736 4.083 ( -1.056 -10.540 0.534) 10.606 4.826 ( 1.782 -4.965 -9.250) 10.648 5.294 ( -4.012 -1.531 7.867) 8.963 6.419 ( 18.182 -14.210 0.041) 23.076 6.684 ( 7.391 -18.636 5.277) 20.731 7.025 ( 6.564 -0.331 -2.502) 7.032 7.357 ( 3.577 -2.348 0.684) 4.333 7.684 ( -8.818 6.551 2.740) 11.321 7.829 ( -3.866 8.619 -1.096) 9.509 8.509 ( -9.960 -1.536 -2.123) 10.299 8.793 ( 3.026 -8.661 2.373) 9.477 9.386 ( 9.375 1.004 -10.662) 14.233 10.300 ( -4.637 -5.250 13.239) 14.978 10.731 ( 5.605 9.870 -3.967) 12.023 10.793 ( 41.349 -2.751 0.358) 41.442 11.451 ( -1.047 -1.233 -4.523) 4.804 11.819 ( 15.223 -5.943 1.896) 16.451 15.748 ( 14.012 -21.394 -4.286) 25.930 16.128 ( 8.167 -18.036 5.462) 20.539 ======================= Grid point 159 (77/126) ======================= q-point: (-0.67 -0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 3.225 -3.225 -10.079) 11.063 2.470 ( -3.250 3.250 19.235) 19.776 2.999 ( 10.090 -10.090 -13.884) 19.909 3.541 ( 3.732 -3.732 -16.427) 17.254 3.677 ( 10.738 -10.738 16.949) 22.758 3.929 ( 5.568 -5.568 6.408) 10.153 4.802 ( 5.924 -5.924 -12.443) 15.001 5.262 ( 0.092 -0.092 10.631) 10.632 6.423 ( 14.610 -14.610 -1.320) 20.703 6.573 ( 15.194 -15.194 7.572) 22.783 7.075 ( 2.752 -2.752 -8.365) 9.226 7.334 ( 4.546 -4.546 5.414) 8.405 7.800 ( -9.819 9.819 1.406) 13.958 7.820 ( -6.600 6.600 2.116) 9.571 8.379 ( -0.103 0.103 -9.556) 9.557 8.731 ( 5.865 -5.865 8.544) 11.907 9.501 ( 3.009 -3.009 -14.852) 15.450 10.182 ( -0.469 0.469 16.783) 16.796 10.949 ( 5.675 -5.675 -5.921) 9.974 11.102 ( 2.890 -2.890 -1.255) 4.275 11.569 ( 11.380 -11.380 -6.442) 17.335 11.831 ( 12.276 -12.276 7.824) 19.042 15.652 ( 22.575 -22.575 -8.967) 33.161 16.017 ( 17.451 -17.451 10.774) 26.929 ======================= Grid point 167 (78/126) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -0.000 25.884 -0.000) 25.884 1.778 ( -0.000 25.559 -0.000) 25.559 2.152 ( -0.000 0.603 -0.000) 0.603 2.307 ( -0.000 8.662 -0.000) 8.662 3.667 ( -0.000 33.367 -0.000) 33.367 3.814 ( -0.000 8.717 -0.000) 8.717 4.410 ( -0.000 23.399 -0.000) 23.399 5.561 ( 0.000 -5.042 0.000) 5.042 6.351 ( -0.000 7.950 -0.000) 7.950 6.351 ( 0.000 -4.866 0.000) 4.866 6.654 ( -0.000 14.510 -0.000) 14.510 7.081 ( -0.000 6.633 -0.000) 6.633 7.966 ( 0.000 -7.674 0.000) 7.674 8.345 ( -0.000 4.413 -0.000) 4.413 8.520 ( -0.000 10.778 -0.000) 10.778 8.593 ( -0.000 6.721 -0.000) 6.721 9.382 ( 0.000 -8.703 0.000) 8.703 9.957 ( 0.000 -5.556 0.000) 5.556 10.236 ( 0.000 -5.343 0.000) 5.343 10.897 ( 0.000 -10.025 0.000) 10.025 11.295 ( 0.000 -2.037 0.000) 2.037 11.454 ( -0.000 4.624 -0.000) 4.624 14.380 ( -0.000 44.215 -0.000) 44.215 16.570 ( 0.000 -1.933 0.000) 1.933 ======================= Grid point 168 (79/126) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -13.036 13.780 -0.000) 18.969 2.117 ( -2.494 5.600 -0.000) 6.130 2.254 ( 8.079 17.353 -0.000) 19.142 2.790 ( 25.601 6.199 0.000) 26.341 4.016 ( 6.884 4.201 0.000) 8.064 4.222 ( -0.190 20.146 -0.000) 20.147 4.738 ( -6.371 14.138 -0.000) 15.507 5.453 ( -5.310 -1.228 -0.000) 5.450 6.304 ( 5.806 -2.681 0.000) 6.396 6.560 ( 5.658 8.279 -0.000) 10.028 6.921 ( 3.250 10.211 -0.000) 10.716 7.239 ( 7.301 2.168 0.000) 7.616 7.784 ( -2.152 -9.085 0.000) 9.336 8.398 ( -4.428 7.237 -0.000) 8.484 8.452 ( -20.203 -2.047 -0.000) 20.307 8.912 ( 14.302 11.408 0.000) 18.295 9.382 ( 16.705 -12.349 0.000) 20.774 10.048 ( -14.333 6.404 -0.000) 15.699 10.085 ( 25.246 -3.219 0.000) 25.450 10.677 ( -3.172 -8.791 0.000) 9.346 11.522 ( 22.044 -1.541 0.000) 22.098 11.548 ( 1.170 3.086 -0.000) 3.300 15.204 ( 7.540 32.137 -0.000) 33.010 16.538 ( 0.582 -0.511 0.000) 0.775 ======================= Grid point 169 (80/126) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -6.675 6.927 -0.000) 9.620 2.090 ( -4.174 1.343 -0.000) 4.385 2.811 ( 13.233 15.438 -0.000) 20.334 3.329 ( 20.295 2.131 0.000) 20.406 4.171 ( 7.724 -5.467 0.000) 9.463 4.361 ( -3.409 -0.455 -0.000) 3.440 4.761 ( -8.296 8.034 -0.000) 11.548 5.288 ( -7.861 -1.717 -0.000) 8.046 6.567 ( 15.176 6.696 0.000) 16.588 6.834 ( 4.184 8.092 -0.000) 9.110 7.159 ( 7.986 -0.180 0.000) 7.988 7.396 ( 8.941 -3.658 0.000) 9.660 7.590 ( -3.475 -1.327 -0.000) 3.720 7.882 ( -22.082 -9.453 -0.000) 24.021 8.464 ( 0.440 3.482 -0.000) 3.510 9.316 ( 8.020 5.506 0.000) 9.729 9.354 ( 8.222 -16.059 0.000) 18.042 10.138 ( 0.637 18.302 -0.000) 18.313 10.360 ( -7.404 -4.494 -0.000) 8.661 10.865 ( 44.317 -0.298 0.000) 44.318 11.582 ( -0.513 -0.898 0.000) 1.035 11.932 ( 21.593 -1.894 0.000) 21.676 15.869 ( 13.373 15.313 -0.000) 20.330 16.574 ( 6.627 -3.910 0.000) 7.695 ======================= Grid point 170 (81/126) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -2.432 3.028 -0.000) 3.883 2.030 ( -2.868 -0.116 -0.000) 2.870 3.313 ( 12.095 10.254 0.000) 15.856 3.617 ( 10.977 -3.829 0.000) 11.626 4.078 ( 4.711 -12.854 0.000) 13.690 4.188 ( -2.718 -8.625 0.000) 9.043 4.864 ( 0.591 9.194 -0.000) 9.213 5.147 ( -3.938 -0.860 -0.000) 4.031 6.883 ( -5.667 -2.373 -0.000) 6.144 6.885 ( 6.582 -6.133 0.000) 8.996 7.264 ( 11.754 -2.497 0.000) 12.017 7.346 ( -7.500 6.745 -0.000) 10.087 7.563 ( 7.186 -8.339 0.000) 11.008 7.639 ( -1.020 4.685 -0.000) 4.795 8.576 ( 9.677 -0.839 0.000) 9.714 9.119 ( 3.098 -18.370 0.000) 18.629 9.523 ( 2.920 7.941 -0.000) 8.461 10.076 ( -11.556 -4.464 -0.000) 12.388 10.630 ( 10.991 16.690 -0.000) 19.984 11.428 ( -0.880 -7.996 0.000) 8.044 11.733 ( 32.594 1.441 0.000) 32.626 12.217 ( 14.269 -5.853 0.000) 15.422 16.302 ( 18.014 -1.525 0.000) 18.079 16.599 ( 11.944 -12.884 0.000) 17.569 ======================= Grid point 171 (82/126) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( -1.026 0.943 0.000) 1.394 1.985 ( -0.943 1.026 0.000) 1.394 3.616 ( 2.454 -4.480 0.000) 5.108 3.616 ( 4.480 -2.454 0.000) 5.108 4.015 ( 6.832 -7.928 0.000) 10.466 4.015 ( 7.928 -6.832 0.000) 10.466 5.047 ( -3.041 -0.116 0.000) 3.043 5.047 ( 0.116 3.041 0.000) 3.043 6.771 ( -0.504 0.406 0.000) 0.647 6.771 ( -0.406 0.504 0.000) 0.647 7.420 ( 4.791 -6.476 0.000) 8.055 7.420 ( 6.476 -4.791 0.000) 8.055 7.606 ( -2.437 -3.355 0.000) 4.146 7.606 ( 3.355 2.437 0.000) 4.146 8.814 ( 5.773 -12.175 0.000) 13.474 8.814 ( 12.175 -5.773 0.000) 13.474 9.772 ( -6.701 0.880 0.000) 6.759 9.772 ( -0.880 6.701 0.000) 6.759 11.115 ( -10.533 -11.053 0.000) 15.268 11.115 ( 11.053 10.533 0.000) 15.268 12.197 ( 6.805 -16.449 0.000) 17.801 12.197 ( 16.449 -6.805 0.000) 17.801 16.523 ( 13.282 -17.290 0.000) 21.802 16.523 ( 17.290 -13.282 0.000) 21.802 ======================= Grid point 191 (83/126) ======================= q-point: (-0.25 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 0.987 -20.453) 20.477 1.213 ( 0.000 -16.956 -22.242) 27.968 1.930 ( 0.000 -35.572 -31.088) 47.242 2.939 ( 0.000 5.508 -2.741) 6.152 3.096 ( 0.000 5.619 -7.323) 9.230 3.339 ( -0.000 -6.748 6.480) 9.356 3.458 ( -0.000 -15.377 5.123) 16.208 5.531 ( -0.000 2.896 14.119) 14.413 5.738 ( -0.000 -4.517 11.212) 12.087 5.871 ( -0.000 -14.976 12.324) 19.395 6.747 ( 0.000 0.637 -9.026) 9.049 6.817 ( 0.000 -6.159 -7.796) 9.935 8.163 ( -0.000 1.181 -0.011) 1.181 8.212 ( 0.000 -4.202 0.162) 4.206 8.399 ( 0.000 5.301 -4.174) 6.746 8.477 ( 0.000 -2.757 -4.078) 4.923 9.910 ( -0.000 3.327 7.628) 8.322 9.952 ( -0.000 1.457 7.345) 7.488 10.087 ( -0.000 15.258 11.939) 19.374 10.984 ( -0.000 -2.559 18.343) 18.521 11.439 ( 0.000 1.395 -3.461) 3.731 11.446 ( 0.000 -1.083 -3.970) 4.115 13.080 ( 0.000 -24.263 -22.324) 32.971 15.226 ( -0.000 -32.253 24.353) 40.414 ======================= Grid point 196 (84/126) ======================= q-point: (-0.25 -0.15 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -2.783 6.282 -12.820) 14.545 2.388 ( 6.818 0.727 -4.562) 8.235 3.061 ( 5.627 4.985 -2.884) 8.052 3.377 ( -3.185 -2.356 16.866) 17.325 4.378 ( 2.225 3.639 -0.225) 4.272 4.431 ( -1.547 2.622 -0.873) 3.167 4.750 ( 5.527 6.336 -2.155) 8.680 5.157 ( -3.953 -4.073 -0.826) 5.736 6.720 ( 0.999 -7.474 0.174) 7.543 7.005 ( -7.406 -13.678 -0.757) 15.572 7.331 ( 11.076 12.728 -5.669) 17.800 7.587 ( 0.982 8.983 -3.433) 9.667 7.645 ( 1.672 6.374 -1.389) 6.734 7.793 ( -0.405 3.544 0.727) 3.640 8.380 ( 0.526 5.526 11.512) 12.781 8.790 ( -1.575 -4.045 8.556) 9.595 10.076 ( -4.607 5.137 -11.517) 13.426 10.199 ( 3.957 1.575 5.463) 6.927 10.558 ( 5.439 3.436 -10.471) 12.290 11.248 ( -2.850 -5.490 8.181) 10.256 12.212 ( 5.238 19.598 -0.724) 20.299 12.490 ( 1.042 7.486 1.059) 7.632 16.584 ( 10.279 17.465 -1.781) 20.344 16.920 ( 1.009 10.283 2.201) 10.564 ======================= Grid point 197 (85/126) ======================= q-point: ( 0.75 -0.15 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -5.772 5.772 -14.295) 16.461 2.458 ( 3.671 -3.671 -8.628) 10.070 3.207 ( -1.519 1.519 7.246) 7.558 3.269 ( 1.267 -1.267 15.353) 15.457 4.421 ( -2.684 2.684 -2.625) 4.615 4.443 ( -1.426 1.426 -3.804) 4.306 4.907 ( -4.421 4.421 1.751) 6.493 5.067 ( 4.100 -4.100 -1.061) 5.894 6.631 ( 0.712 -0.712 -0.720) 1.237 6.761 ( 7.648 -7.648 -2.208) 11.039 7.621 ( -7.248 7.248 1.888) 10.423 7.680 ( -4.178 4.178 -6.614) 8.869 7.765 ( -0.539 0.539 -3.315) 3.401 7.784 ( 0.203 -0.203 -0.816) 0.864 8.459 ( -7.123 7.123 10.191) 14.329 8.717 ( 5.531 -5.531 11.599) 13.990 10.064 ( -4.647 4.647 -14.971) 16.350 10.170 ( 2.060 -2.060 -5.801) 6.492 10.862 ( -3.250 3.250 10.776) 11.715 11.038 ( 4.232 -4.232 -0.114) 5.986 12.475 ( -6.374 6.374 0.818) 9.052 12.554 ( -1.924 1.924 -0.967) 2.887 16.886 ( -8.854 8.854 1.440) 12.604 17.007 ( -2.540 2.540 -1.618) 3.939 ======================= Grid point 202 (86/126) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 0.000 -9.428 -11.064) 14.536 2.253 ( 0.000 -16.506 -11.906) 20.352 2.687 ( 0.000 7.003 -3.163) 7.684 3.372 ( 0.000 -5.149 -9.470) 10.780 3.588 ( -0.000 -10.739 6.525) 12.566 3.622 ( 0.000 -21.887 1.554) 21.942 4.242 ( 0.000 -26.408 -3.911) 26.696 5.389 ( -0.000 -9.833 8.991) 13.324 5.809 ( -0.000 -7.055 7.551) 10.334 6.357 ( -0.000 -19.430 12.080) 22.879 6.819 ( 0.000 3.024 -5.648) 6.406 7.217 ( 0.000 -5.675 -5.087) 7.621 8.025 ( -0.000 10.142 0.210) 10.144 8.063 ( -0.000 4.675 1.391) 4.877 8.520 ( 0.000 -10.618 -0.076) 10.619 8.740 ( 0.000 -5.796 -4.437) 7.300 9.220 ( -0.000 12.382 4.226) 13.083 9.731 ( -0.000 2.726 6.373) 6.931 10.367 ( 0.000 -6.518 -14.172) 15.599 10.724 ( -0.000 -3.821 17.790) 18.195 11.389 ( 0.000 3.713 -2.195) 4.313 11.501 ( 0.000 3.845 -5.058) 6.353 14.733 ( 0.000 -39.242 -9.355) 40.341 15.794 ( -0.000 -20.729 15.977) 26.172 ======================= Grid point 203 (87/126) ======================= q-point: (-0.44 -0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 2.370 -1.785 -13.867) 14.181 1.980 ( 6.329 -15.378 -19.371) 25.529 2.879 ( 5.838 4.396 3.965) 8.314 3.102 ( -1.420 -13.365 -13.885) 19.324 3.244 ( 5.811 -17.677 3.013) 18.850 3.580 ( 14.820 -9.934 -0.742) 17.857 3.797 ( 4.376 -22.177 -3.339) 22.849 5.286 ( 3.942 -4.813 15.291) 16.509 5.764 ( 8.953 -7.251 8.256) 14.174 5.997 ( 2.993 -18.019 11.786) 21.739 6.877 ( 0.651 1.203 -7.446) 7.571 7.106 ( 2.754 -6.778 -3.916) 8.298 8.113 ( -1.737 4.164 -1.206) 4.670 8.255 ( -1.308 7.748 0.746) 7.893 8.396 ( 4.106 -1.924 -1.230) 4.698 8.614 ( -2.498 -6.409 -2.444) 7.300 9.329 ( -7.210 8.240 4.166) 11.715 10.044 ( 20.004 -0.507 1.501) 20.066 10.278 ( 6.348 -6.456 -9.208) 12.914 10.659 ( 1.264 -4.609 21.456) 21.982 11.471 ( 2.151 -2.721 0.173) 3.473 11.520 ( -1.768 2.005 -3.067) 4.068 14.127 ( 13.504 -31.878 -14.727) 37.623 15.415 ( 8.172 -22.388 20.727) 31.585 ======================= Grid point 209 (88/126) ======================= q-point: ( 0.56 -0.16 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( -5.241 5.241 -5.966) 9.515 2.254 ( -3.887 3.887 19.183) 19.955 2.941 ( -6.355 6.355 10.821) 14.066 3.420 ( 0.865 -0.865 -15.812) 15.860 4.316 ( -3.678 3.678 -3.830) 6.459 4.399 ( -4.757 4.757 -2.744) 7.265 4.645 ( -4.655 4.655 6.240) 9.071 5.255 ( 5.314 -5.314 1.734) 7.712 6.709 ( 0.159 -0.159 -0.389) 0.449 7.065 ( -14.441 14.441 7.583) 21.785 7.210 ( 10.591 -10.591 -2.694) 15.218 7.465 ( -8.242 8.242 -0.432) 11.664 7.644 ( 0.893 -0.893 8.277) 8.372 7.774 ( -2.973 2.973 -3.435) 5.429 8.329 ( -3.615 3.615 -11.648) 12.720 8.850 ( 3.692 -3.692 -7.526) 9.160 9.991 ( -14.694 14.694 -11.532) 23.766 10.148 ( 1.263 -1.263 11.052) 11.195 10.574 ( 5.635 -5.635 19.049) 20.649 11.285 ( 1.078 -1.078 -11.460) 11.561 12.014 ( -15.971 15.971 1.983) 22.674 12.420 ( -6.408 6.408 -2.848) 9.499 16.280 ( -19.779 19.779 3.172) 28.151 16.818 ( -9.215 9.215 -4.476) 13.779 ======================= Grid point 213 (89/126) ======================= q-point: ( 0.37 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 0.000 -6.361 -14.097) 15.465 2.441 ( -0.000 6.919 -0.172) 6.921 2.670 ( 0.000 2.075 -0.507) 2.136 3.060 ( -0.000 7.498 22.675) 23.882 3.881 ( 0.000 -6.588 0.003) 6.588 4.303 ( 0.000 -8.132 -9.059) 12.174 5.040 ( 0.000 -5.726 -1.665) 5.963 5.686 ( -0.000 -3.453 3.934) 5.234 5.984 ( -0.000 -6.622 1.736) 6.845 6.721 ( 0.000 5.060 -1.294) 5.223 6.861 ( -0.000 -12.927 3.351) 13.354 7.208 ( -0.000 3.559 -0.174) 3.563 7.760 ( -0.000 5.076 5.274) 7.320 8.224 ( 0.000 -16.949 -3.988) 17.412 8.836 ( -0.000 -3.018 0.541) 3.066 8.842 ( 0.000 9.183 -6.642) 11.334 8.949 ( 0.000 0.234 -1.796) 1.811 9.615 ( -0.000 -2.611 1.543) 3.032 10.529 ( -0.000 0.632 9.016) 9.038 10.608 ( 0.000 3.160 -1.164) 3.368 11.278 ( -0.000 2.411 -0.345) 2.436 11.512 ( 0.000 -0.198 -5.525) 5.529 15.763 ( -0.000 -4.651 2.175) 5.134 16.304 ( 0.000 -10.863 -2.103) 11.065 ======================= Grid point 214 (90/126) ======================= q-point: (-0.63 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( -2.722 -6.570 -15.832) 17.356 2.535 ( -1.699 3.858 8.185) 9.207 2.734 ( 9.426 -5.598 -4.714) 11.933 3.247 ( 7.144 3.919 11.438) 14.044 3.710 ( 0.448 -13.026 2.907) 13.354 4.097 ( -0.140 -11.909 -5.599) 13.161 4.805 ( 0.395 -13.228 -6.949) 14.947 5.401 ( -7.093 -8.208 6.927) 12.871 6.063 ( 17.278 -11.455 1.535) 20.787 6.575 ( 3.421 -19.192 5.384) 20.224 6.890 ( 6.588 2.634 -1.211) 7.198 7.308 ( 1.501 2.152 -0.607) 2.693 7.845 ( -4.849 3.306 -0.177) 5.872 7.903 ( -5.855 3.079 1.600) 6.806 8.718 ( -4.775 -7.444 -1.356) 8.947 8.773 ( -5.658 -1.719 3.366) 6.804 9.184 ( 10.747 4.120 -11.214) 16.070 9.969 ( 35.026 0.163 1.855) 35.076 10.380 ( -1.670 -8.075 16.080) 18.071 10.713 ( -2.255 8.635 -8.753) 12.500 11.474 ( 3.389 -1.075 -3.339) 4.878 11.534 ( 9.443 1.066 -0.184) 9.504 15.543 ( 7.071 -23.547 -2.472) 24.710 16.031 ( 2.458 -19.335 3.796) 19.857 ======================= Grid point 215 (91/126) ======================= q-point: (-0.63 -0.17 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -0.111 -3.711 -16.134) 16.555 2.536 ( -3.483 2.608 15.078) 15.693 2.784 ( 11.821 -10.763 -9.751) 18.726 3.451 ( 4.861 -2.803 -12.179) 13.409 3.470 ( 9.807 -11.794 16.715) 22.686 3.873 ( 1.207 -10.793 3.249) 11.336 4.651 ( 9.417 -12.913 -14.872) 21.832 5.233 ( 2.391 -5.191 12.653) 13.883 6.127 ( 16.138 -14.786 1.058) 21.913 6.312 ( 10.297 -19.362 6.451) 22.859 7.020 ( 3.670 0.103 -5.434) 6.558 7.272 ( 1.353 -5.400 1.969) 5.904 7.897 ( -4.560 13.276 1.927) 14.169 7.989 ( -5.350 8.143 -0.551) 9.758 8.458 ( -7.967 -3.083 -4.239) 9.537 8.649 ( 2.122 -6.325 7.023) 9.687 9.408 ( 6.176 0.904 -15.635) 16.835 10.205 ( -1.690 -4.082 17.444) 17.995 10.687 ( 31.721 -5.336 -0.980) 32.181 10.862 ( 9.850 -1.067 -6.857) 12.049 11.453 ( -1.223 1.573 -2.428) 3.140 11.651 ( 7.764 -10.800 4.251) 13.964 15.254 ( 17.941 -27.648 -9.813) 34.389 15.729 ( 11.431 -22.391 12.101) 27.901 ======================= Grid point 224 (92/126) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( -0.000 16.672 -0.000) 16.672 2.197 ( -0.000 6.974 -0.000) 6.974 2.215 ( -0.000 19.542 -0.000) 19.542 2.399 ( -0.000 2.187 -0.000) 2.187 3.944 ( -0.000 4.392 -0.000) 4.392 4.226 ( -0.000 21.812 -0.000) 21.812 4.809 ( -0.000 17.097 -0.000) 17.097 5.510 ( -0.000 0.719 -0.000) 0.719 6.243 ( 0.000 -6.357 0.000) 6.357 6.494 ( -0.000 6.858 -0.000) 6.858 6.894 ( -0.000 9.833 -0.000) 9.833 7.166 ( -0.000 2.179 -0.000) 2.179 7.801 ( 0.000 -8.893 0.000) 8.893 8.485 ( -0.000 9.842 -0.000) 9.842 8.723 ( -0.000 6.344 -0.000) 6.344 8.729 ( -0.000 10.345 -0.000) 10.345 9.122 ( 0.000 -18.343 0.000) 18.343 9.837 ( 0.000 -6.784 0.000) 6.784 10.234 ( -0.000 4.775 -0.000) 4.775 10.713 ( 0.000 -8.745 0.000) 8.745 11.261 ( 0.000 -1.337 0.000) 1.337 11.535 ( -0.000 3.366 -0.000) 3.366 15.133 ( -0.000 32.953 -0.000) 32.953 16.537 ( 0.000 -1.716 0.000) 1.716 ======================= Grid point 225 (93/126) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( -12.804 6.126 -0.000) 14.194 2.172 ( -3.767 1.691 -0.000) 4.129 2.597 ( 8.228 16.487 -0.000) 18.426 2.897 ( 23.361 4.390 0.000) 23.770 4.033 ( 5.816 -2.634 0.000) 6.385 4.426 ( -2.849 1.917 -0.000) 3.434 4.943 ( -9.043 6.898 -0.000) 11.373 5.464 ( -9.790 1.125 -0.000) 9.854 6.279 ( 13.969 -0.420 0.000) 13.975 6.707 ( 7.570 6.791 0.000) 10.170 7.036 ( 4.447 -0.366 0.000) 4.462 7.240 ( 5.990 -1.138 0.000) 6.097 7.645 ( -2.170 -3.191 0.000) 3.859 8.327 ( -22.818 -11.252 -0.000) 25.441 8.553 ( -8.515 8.069 -0.000) 11.731 9.093 ( 13.553 7.477 0.000) 15.478 9.138 ( 15.142 -11.833 0.000) 19.217 10.021 ( 31.809 -3.198 0.000) 31.969 10.251 ( -10.457 13.874 -0.000) 17.373 10.523 ( -3.125 -7.489 0.000) 8.115 11.502 ( 21.196 -0.438 0.000) 21.200 11.580 ( 0.468 0.204 0.000) 0.510 15.677 ( 6.524 16.073 -0.000) 17.347 16.497 ( 1.834 -4.376 0.000) 4.745 ======================= Grid point 226 (94/126) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( -6.066 2.453 -0.000) 6.543 2.103 ( -4.538 0.088 -0.000) 4.539 3.074 ( 12.016 11.750 0.000) 16.807 3.324 ( 18.604 -2.986 0.000) 18.842 3.991 ( 4.368 -12.369 0.000) 13.117 4.268 ( -4.959 -8.095 0.000) 9.493 4.897 ( -3.975 5.377 -0.000) 6.687 5.254 ( -7.612 -2.192 -0.000) 7.922 6.615 ( 18.405 -3.927 0.000) 18.819 6.916 ( 2.151 -4.586 0.000) 5.066 7.042 ( 11.065 -5.211 0.000) 12.231 7.344 ( 6.779 -0.005 0.000) 6.779 7.672 ( -1.725 7.911 -0.000) 8.096 7.705 ( -18.403 -7.889 -0.000) 20.023 8.513 ( -3.645 1.614 -0.000) 3.987 9.045 ( 4.689 -15.523 0.000) 16.215 9.422 ( 8.100 5.668 0.000) 9.886 10.259 ( -7.166 -6.154 -0.000) 9.446 10.491 ( 2.428 17.564 -0.000) 17.731 10.843 ( 47.241 -2.125 0.000) 47.289 11.544 ( -1.353 -2.750 0.000) 3.064 11.888 ( 19.375 -2.915 0.000) 19.593 15.995 ( 13.276 -2.397 0.000) 13.491 16.416 ( 6.558 -12.903 0.000) 14.474 ======================= Grid point 227 (95/126) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( -1.939 1.279 -0.000) 2.323 2.026 ( -2.789 -0.130 -0.000) 2.793 3.450 ( 9.819 2.386 0.000) 10.104 3.499 ( 11.607 -7.917 0.000) 14.050 3.844 ( 7.841 -9.618 0.000) 12.409 3.999 ( -2.831 -10.702 0.000) 11.070 4.999 ( 2.590 4.529 -0.000) 5.217 5.119 ( -2.941 -2.415 -0.000) 3.806 6.703 ( 9.563 -11.315 0.000) 14.815 6.746 ( 3.640 -11.305 0.000) 11.877 7.230 ( 10.238 -1.324 0.000) 10.324 7.377 ( 0.372 -8.216 0.000) 8.225 7.552 ( 0.226 11.056 -0.000) 11.059 7.719 ( -7.440 3.790 -0.000) 8.350 8.561 ( 8.557 -0.434 0.000) 8.568 8.791 ( 1.048 -15.134 0.000) 15.170 9.682 ( 5.955 8.184 -0.000) 10.122 9.973 ( -9.265 -6.341 -0.000) 11.227 10.912 ( 9.193 12.289 -0.000) 15.347 11.249 ( -0.575 -10.002 0.000) 10.019 11.735 ( 28.179 -1.107 0.000) 28.201 12.042 ( 10.441 -13.207 0.000) 16.836 16.140 ( 19.943 -14.141 0.000) 24.448 16.268 ( 12.968 -20.845 0.000) 24.550 ======================= Grid point 248 (96/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 0.000 -26.176) 26.176 1.033 ( 0.000 0.000 -26.176) 26.176 1.505 ( 0.000 0.000 -37.499) 37.499 2.965 ( 0.000 0.000 -4.223) 4.223 3.254 ( -0.000 -0.000 2.913) 2.913 3.271 ( -0.000 -0.000 6.517) 6.517 3.271 ( -0.000 -0.000 6.517) 6.517 5.582 ( -0.000 -0.000 15.763) 15.763 5.692 ( -0.000 -0.000 11.260) 11.260 5.692 ( -0.000 -0.000 11.260) 11.260 6.753 ( 0.000 0.000 -9.081) 9.081 6.753 ( 0.000 0.000 -9.081) 9.081 8.172 ( -0.000 -0.000 0.239) 0.239 8.172 ( -0.000 -0.000 0.239) 0.239 8.450 ( 0.000 0.000 -4.118) 4.118 8.450 ( 0.000 0.000 -4.118) 4.118 9.966 ( -0.000 -0.000 7.556) 7.556 9.966 ( -0.000 -0.000 7.556) 7.556 10.247 ( -0.000 -0.000 28.173) 28.173 10.950 ( -0.000 -0.000 17.670) 17.670 11.453 ( 0.000 0.000 -3.613) 3.613 11.453 ( 0.000 0.000 -3.613) 3.613 12.843 ( 0.000 0.000 -28.081) 28.081 14.817 ( -0.000 -0.000 8.191) 8.191 ======================= Grid point 253 (97/126) ======================= q-point: (-0.20 -0.20 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 1.509 1.509 -15.801) 15.944 2.364 ( 1.339 1.339 -7.630) 7.861 3.156 ( 4.621 4.621 6.262) 9.052 3.314 ( -3.765 -3.765 15.344) 16.242 4.432 ( 1.693 1.693 -1.441) 2.794 4.456 ( -0.054 -0.054 -2.289) 2.291 4.880 ( 6.306 6.306 -1.175) 8.995 5.076 ( -4.183 -4.183 -0.116) 5.917 6.636 ( -1.076 -1.076 -0.300) 1.552 6.768 ( -8.516 -8.516 -1.255) 12.109 7.566 ( 9.872 9.872 -4.606) 14.702 7.722 ( 3.197 3.197 -5.940) 7.465 7.732 ( 2.989 2.989 -2.458) 4.890 7.806 ( -1.932 -1.932 2.206) 3.511 8.500 ( 4.935 4.935 13.046) 14.796 8.691 ( -4.730 -4.730 9.549) 11.659 10.111 ( 0.041 0.041 -10.994) 10.995 10.175 ( -2.668 -2.668 -5.916) 7.016 10.732 ( 11.453 11.453 -0.368) 16.201 11.119 ( -7.539 -7.539 7.575) 13.079 12.463 ( 7.013 7.013 -0.523) 9.932 12.570 ( 1.004 1.004 0.675) 1.572 16.862 ( 10.029 10.029 -1.142) 14.228 17.034 ( 1.059 1.059 1.281) 1.971 ======================= Grid point 259 (98/126) ======================= q-point: (-0.39 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 0.000 0.194 -18.546) 18.547 1.914 ( 0.000 -17.862 -16.274) 24.164 2.809 ( 0.000 4.787 -1.865) 5.137 3.090 ( 0.000 -31.131 -9.976) 32.690 3.273 ( 0.000 -4.747 -9.523) 10.641 3.376 ( -0.000 -10.726 7.915) 13.330 3.761 ( 0.000 -22.809 -0.311) 22.811 5.246 ( -0.000 -4.835 16.555) 17.247 5.669 ( -0.000 -7.165 8.510) 11.125 5.976 ( -0.000 -19.334 12.640) 23.099 6.867 ( 0.000 1.913 -6.362) 6.643 7.082 ( 0.000 -7.515 -6.006) 9.620 8.126 ( -0.000 2.961 -0.099) 2.963 8.282 ( -0.000 13.164 -1.706) 13.274 8.333 ( 0.000 -8.303 -0.074) 8.304 8.635 ( 0.000 -4.872 -4.750) 6.805 9.443 ( -0.000 10.804 7.698) 13.266 9.777 ( -0.000 2.053 7.374) 7.655 10.230 ( 0.000 -7.815 -12.615) 14.840 10.650 ( -0.000 -3.549 21.673) 21.961 11.455 ( 0.000 3.020 -2.768) 4.097 11.534 ( 0.000 -0.684 -2.344) 2.442 13.996 ( 0.000 -34.438 -15.104) 37.604 15.337 ( -0.000 -25.829 20.950) 33.257 ======================= Grid point 260 (99/126) ======================= q-point: (-0.39 -0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -3.179 3.179 -19.272) 19.790 1.719 ( 10.612 -10.612 -21.494) 26.214 2.676 ( 22.172 -22.172 -15.804) 35.113 2.939 ( -0.652 0.652 6.414) 6.480 3.117 ( -0.805 0.805 -6.201) 6.305 3.431 ( 9.615 -9.615 -4.878) 14.447 3.434 ( 10.999 -10.999 5.800) 16.601 5.218 ( 2.216 -2.216 20.528) 20.766 5.643 ( 6.456 -6.456 9.263) 13.006 5.713 ( 9.206 -9.206 11.187) 17.165 6.894 ( -0.372 0.372 -7.604) 7.623 6.993 ( 4.306 -4.306 -5.154) 7.978 8.164 ( -1.002 1.002 -0.894) 1.676 8.232 ( 2.962 -2.962 0.821) 4.269 8.490 ( -2.004 2.004 -4.519) 5.334 8.533 ( -0.263 0.263 -3.334) 3.354 9.492 ( -9.034 9.034 8.995) 15.625 9.989 ( 7.690 -7.690 -1.080) 10.929 10.108 ( 8.111 -8.111 3.125) 11.888 10.600 ( 1.072 -1.072 24.101) 24.149 11.436 ( -1.268 1.268 -2.740) 3.275 11.550 ( 0.068 -0.068 -2.590) 2.592 13.653 ( 16.770 -16.770 -19.939) 30.985 15.026 ( 16.145 -16.145 20.074) 30.402 ======================= Grid point 270 (100/126) ======================= q-point: (-0.58 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 0.000 -7.142 -19.348) 20.624 2.551 ( -0.000 4.592 6.063) 7.606 2.627 ( 0.000 -6.304 -4.121) 7.532 3.178 ( -0.000 4.382 17.636) 18.172 3.711 ( -0.000 -10.811 2.406) 11.076 4.095 ( 0.000 -13.140 -9.204) 16.042 4.803 ( 0.000 -18.050 -4.851) 18.691 5.511 ( -0.000 -13.923 5.109) 14.830 5.849 ( -0.000 -7.363 3.286) 8.063 6.547 ( -0.000 -18.728 6.449) 19.808 6.817 ( 0.000 4.722 -2.373) 5.284 7.295 ( 0.000 3.648 -0.867) 3.749 7.878 ( -0.000 6.167 1.142) 6.271 7.989 ( -0.000 -4.784 1.440) 4.996 8.716 ( 0.000 -8.932 0.131) 8.933 8.910 ( 0.000 -3.863 -2.945) 4.857 9.042 ( 0.000 10.973 -7.240) 13.147 9.599 ( -0.000 0.651 3.522) 3.581 10.396 ( -0.000 -8.349 16.284) 18.299 10.759 ( 0.000 5.438 -10.735) 12.034 11.341 ( 0.000 3.962 -0.874) 4.057 11.515 ( 0.000 0.805 -2.820) 2.933 15.476 ( 0.000 -24.389 -1.686) 24.447 16.011 ( -0.000 -19.675 3.117) 19.920 ======================= Grid point 271 (101/126) ======================= q-point: (-0.58 -0.22 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -2.209 -3.829 -21.567) 22.015 2.549 ( 8.306 -10.122 -14.441) 19.493 2.609 ( -0.401 1.287 19.068) 19.116 3.279 ( 7.429 -2.607 10.973) 13.505 3.440 ( -1.972 -13.243 0.334) 13.393 3.846 ( 2.054 -13.747 -3.346) 14.296 4.470 ( 8.140 -20.645 -13.614) 26.035 5.198 ( 0.726 -12.482 12.103) 17.402 5.835 ( 12.639 -11.251 3.520) 17.284 6.189 ( 3.108 -20.284 7.047) 21.697 6.940 ( 3.861 2.510 -3.060) 5.529 7.275 ( -0.926 -4.969 -1.631) 5.311 7.983 ( -3.940 12.100 0.678) 12.743 8.033 ( -0.496 7.341 0.262) 7.362 8.536 ( 0.796 -9.406 -0.221) 9.442 8.728 ( -8.497 -3.810 1.351) 9.409 9.290 ( 4.972 6.278 -11.710) 14.187 9.980 ( 32.780 0.844 2.914) 32.920 10.238 ( -1.131 -6.088 18.439) 19.451 10.770 ( 1.954 -3.920 -11.326) 12.143 11.478 ( 2.638 1.355 -1.253) 3.219 11.532 ( 1.590 -1.236 1.303) 2.398 14.983 ( 9.733 -32.177 -8.120) 34.584 15.585 ( 3.985 -26.208 10.894) 28.661 ======================= Grid point 272 (102/126) ======================= q-point: (-0.58 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -0.397 0.397 -21.163) 21.170 2.534 ( 9.945 -9.945 -20.751) 25.068 2.612 ( -0.570 0.570 24.790) 24.803 3.201 ( 11.656 -11.656 12.464) 20.666 3.413 ( 4.926 -4.926 -9.376) 11.681 3.694 ( 7.271 -7.271 5.824) 11.818 4.356 ( 16.673 -16.673 -20.445) 31.209 5.097 ( 8.270 -8.270 17.883) 21.368 5.875 ( 12.008 -12.008 2.114) 17.112 5.974 ( 13.903 -13.903 7.563) 21.067 7.022 ( 0.539 -0.539 -6.579) 6.623 7.179 ( 3.423 -3.423 1.887) 5.195 8.082 ( -5.541 5.541 -1.919) 8.067 8.162 ( -7.016 7.016 2.387) 10.206 8.444 ( -2.701 2.701 -2.875) 4.781 8.549 ( 3.061 -3.061 4.442) 6.202 9.411 ( 0.691 -0.691 -15.491) 15.522 10.157 ( 0.818 -0.818 20.154) 20.187 10.571 ( 14.413 -14.413 -3.664) 20.710 10.617 ( 16.726 -16.726 -2.565) 23.793 11.492 ( 3.731 -3.731 2.140) 5.694 11.501 ( -2.740 2.740 -0.164) 3.878 14.756 ( 22.796 -22.796 -14.339) 35.284 15.323 ( 18.074 -18.074 16.767) 30.569 ======================= Grid point 281 (103/126) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( -0.000 1.744 -0.000) 1.744 2.410 ( 0.000 -0.901 0.000) 0.901 2.515 ( -0.000 16.871 -0.000) 16.871 2.521 ( -0.000 12.057 -0.000) 12.057 3.973 ( 0.000 -1.603 0.000) 1.603 4.456 ( -0.000 2.653 -0.000) 2.653 5.043 ( -0.000 6.742 -0.000) 6.742 5.591 ( -0.000 5.992 -0.000) 5.992 6.111 ( 0.000 -7.236 0.000) 7.236 6.618 ( -0.000 6.167 -0.000) 6.167 6.992 ( 0.000 -1.188 0.000) 1.188 7.181 ( -0.000 0.243 -0.000) 0.243 7.668 ( 0.000 -3.090 0.000) 3.090 8.700 ( -0.000 11.819 -0.000) 11.819 8.701 ( 0.000 -24.052 0.000) 24.052 8.821 ( -0.000 3.350 -0.000) 3.350 8.895 ( -0.000 6.418 -0.000) 6.418 9.705 ( 0.000 -6.632 0.000) 6.632 10.400 ( -0.000 11.744 -0.000) 11.744 10.557 ( 0.000 -7.772 0.000) 7.772 11.251 ( -0.000 0.458 -0.000) 0.458 11.574 ( -0.000 0.624 -0.000) 0.624 15.614 ( -0.000 16.277 -0.000) 16.277 16.483 ( 0.000 -4.618 0.000) 4.618 ======================= Grid point 282 (104/126) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -3.873 0.200 -0.000) 3.878 2.204 ( -10.174 0.540 -0.000) 10.189 2.878 ( 7.600 12.600 -0.000) 14.715 2.940 ( 19.901 -0.362 0.000) 19.904 3.916 ( 3.176 -9.279 0.000) 9.808 4.355 ( -3.547 -7.935 0.000) 8.692 4.998 ( -5.417 -1.366 -0.000) 5.586 5.448 ( -12.307 -3.460 -0.000) 12.784 6.236 ( 19.732 -5.657 0.000) 20.527 6.819 ( 7.308 4.610 0.000) 8.640 6.874 ( 4.949 -14.689 0.000) 15.501 7.242 ( 3.437 2.339 0.000) 4.158 7.698 ( -1.126 7.325 -0.000) 7.411 8.060 ( -16.664 -14.304 -0.000) 21.961 8.683 ( -12.350 5.000 -0.000) 13.323 8.934 ( 6.937 -9.928 0.000) 12.112 9.213 ( 13.032 5.354 0.000) 14.089 9.971 ( 35.980 -1.904 0.000) 36.031 10.373 ( -2.701 -8.395 0.000) 8.819 10.544 ( -6.926 15.398 -0.000) 16.884 11.506 ( 18.782 0.668 0.000) 18.794 11.561 ( -0.437 -1.824 0.000) 1.876 15.803 ( 6.599 -3.220 0.000) 7.343 16.341 ( 1.762 -12.537 0.000) 12.660 ======================= Grid point 283 (105/126) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( -4.717 0.178 -0.000) 4.720 2.098 ( -4.502 -0.449 -0.000) 4.524 3.216 ( 17.018 -7.911 0.000) 18.767 3.249 ( 10.435 5.527 0.000) 11.809 3.730 ( 3.795 -13.370 0.000) 13.898 4.076 ( -4.408 -11.511 0.000) 12.326 4.946 ( 2.988 -0.656 0.000) 3.060 5.187 ( -4.783 -5.277 0.000) 7.123 6.417 ( 18.512 -14.681 0.000) 23.627 6.634 ( 6.927 -19.000 0.000) 20.224 7.048 ( 8.642 1.445 0.000) 8.762 7.350 ( 2.345 -2.671 0.000) 3.554 7.660 ( -10.222 5.649 -0.000) 11.679 7.839 ( -3.698 8.722 -0.000) 9.474 8.530 ( -5.884 0.344 -0.000) 5.894 8.769 ( 1.369 -12.921 0.000) 12.993 9.532 ( 9.688 5.707 0.000) 11.244 10.119 ( -5.812 -8.436 0.000) 10.244 10.784 ( 44.057 -3.861 0.000) 44.226 10.791 ( 2.872 12.919 -0.000) 13.234 11.493 ( -0.745 -2.044 0.000) 2.176 11.800 ( 14.371 -6.984 0.000) 15.978 15.791 ( 15.464 -17.642 0.000) 23.460 16.074 ( 6.759 -22.373 0.000) 23.372 ======================= Grid point 285 (106/126) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -1.622 1.597 0.000) 2.276 2.033 ( -1.597 1.622 0.000) 2.276 3.337 ( 10.263 -10.776 0.000) 14.881 3.337 ( 10.776 -10.263 0.000) 14.881 3.782 ( 1.140 -8.602 0.000) 8.677 3.782 ( 8.602 -1.140 0.000) 8.677 5.040 ( 2.299 -3.724 0.000) 4.377 5.040 ( 3.724 -2.299 0.000) 4.377 6.468 ( 13.703 -15.880 0.000) 20.975 6.468 ( 15.880 -13.703 0.000) 20.975 7.218 ( 1.614 -5.768 0.000) 5.989 7.218 ( 5.768 -1.614 0.000) 5.989 7.793 ( -13.024 4.065 -0.000) 13.643 7.793 ( -4.065 13.024 -0.000) 13.643 8.561 ( 2.330 -5.486 0.000) 5.960 8.561 ( 5.486 -2.330 0.000) 5.960 9.828 ( -1.872 -3.734 0.000) 4.177 9.828 ( 3.734 1.872 0.000) 4.177 11.066 ( 0.759 -6.998 0.000) 7.039 11.066 ( 6.998 -0.759 0.000) 7.039 11.693 ( 5.271 -19.247 0.000) 19.956 11.693 ( 19.247 -5.271 0.000) 19.956 15.826 ( 18.744 -21.547 0.000) 28.559 15.826 ( 21.547 -18.744 0.000) 28.559 ======================= Grid point 317 (107/126) ======================= q-point: (-0.35 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 7.253 -22.457) 23.599 1.608 ( 0.000 -12.602 -20.192) 23.802 2.440 ( 0.000 -28.971 -22.179) 36.486 2.936 ( -0.000 4.666 3.703) 5.956 3.200 ( -0.000 -6.927 8.499) 10.964 3.214 ( 0.000 -2.200 -6.548) 6.908 3.385 ( 0.000 -14.813 -0.026) 14.813 5.198 ( -0.000 -0.480 22.542) 22.547 5.550 ( -0.000 -4.716 8.932) 10.100 5.648 ( -0.000 -13.631 11.152) 17.612 6.893 ( 0.000 0.841 -6.747) 6.799 6.954 ( 0.000 -5.195 -6.596) 8.396 8.163 ( -0.000 0.868 -0.027) 0.868 8.210 ( 0.000 -4.325 0.041) 4.325 8.478 ( 0.000 6.392 -4.191) 7.644 8.561 ( 0.000 -2.689 -4.861) 5.556 9.641 ( -0.000 9.779 11.393) 15.014 9.808 ( -0.000 1.073 7.929) 8.001 10.051 ( 0.000 -10.994 0.332) 10.999 10.597 ( -0.000 -1.666 23.074) 23.134 11.501 ( 0.000 1.662 -3.129) 3.543 11.510 ( 0.000 -0.442 -2.980) 3.013 13.489 ( 0.000 -17.410 -21.797) 27.897 14.860 ( -0.000 -21.244 17.465) 27.502 ======================= Grid point 328 (108/126) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 0.000 -3.803 -24.579) 24.872 2.441 ( 0.000 -12.461 -7.923) 14.766 2.626 ( -0.000 3.359 12.283) 12.734 3.205 ( -0.000 -2.553 12.209) 12.473 3.479 ( -0.000 -12.827 4.891) 13.728 3.812 ( 0.000 -15.655 -9.813) 18.476 4.384 ( 0.000 -24.151 -10.845) 26.474 5.197 ( -0.000 -17.266 11.148) 20.553 5.700 ( -0.000 -8.008 4.178) 9.032 6.164 ( -0.000 -20.494 8.029) 22.011 6.898 ( 0.000 3.683 -2.961) 4.726 7.287 ( 0.000 -4.436 -2.471) 5.077 8.025 ( -0.000 11.940 -0.211) 11.942 8.037 ( -0.000 5.396 1.451) 5.588 8.521 ( 0.000 -10.518 -0.059) 10.519 8.817 ( 0.000 -5.406 -3.494) 6.436 9.253 ( 0.000 10.606 -6.479) 12.429 9.625 ( -0.000 1.709 4.649) 4.953 10.250 ( -0.000 -6.188 18.056) 19.087 10.757 ( 0.000 -6.353 -12.595) 14.106 11.422 ( 0.000 4.215 -1.298) 4.410 11.539 ( -0.000 1.167 0.427) 1.243 14.889 ( 0.000 -34.119 -7.089) 34.848 15.551 ( -0.000 -27.429 10.135) 29.241 ======================= Grid point 329 (109/126) ======================= q-point: (-0.54 -0.26 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -2.824 1.468 -24.427) 24.633 2.305 ( 11.302 -13.297 -14.271) 22.543 2.663 ( -2.381 3.323 17.673) 18.140 3.051 ( 3.201 -16.827 10.984) 20.348 3.299 ( 5.608 -4.945 -4.222) 8.586 3.582 ( 4.847 -13.410 0.803) 14.282 4.059 ( 12.451 -20.414 -21.715) 32.300 4.953 ( 5.738 -11.826 20.513) 24.363 5.646 ( 9.820 -8.221 4.417) 13.547 5.817 ( 3.947 -17.637 7.174) 19.445 6.985 ( 2.564 2.075 -4.171) 5.318 7.158 ( -0.535 -6.372 -1.728) 6.624 8.133 ( 0.113 4.359 -0.955) 4.464 8.238 ( -3.662 7.029 0.987) 7.987 8.411 ( 4.630 0.750 -0.534) 4.721 8.643 ( -7.599 -4.548 -0.961) 8.908 9.400 ( -0.488 4.692 -10.732) 11.723 9.998 ( 29.481 0.938 3.827) 29.743 10.163 ( -0.913 -1.539 19.991) 20.071 10.522 ( 2.638 -21.843 -5.689) 22.725 11.480 ( -1.071 -0.802 -1.210) 1.804 11.540 ( -1.083 2.271 0.588) 2.584 14.402 ( 13.328 -26.104 -14.871) 32.866 15.073 ( 7.876 -25.221 16.779) 31.300 ======================= Grid point 339 (110/126) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( -0.000 0.203 -0.000) 0.203 2.368 ( 0.000 -3.209 0.000) 3.209 2.674 ( -0.000 3.706 -0.000) 3.706 2.802 ( -0.000 12.879 -0.000) 12.879 3.883 ( 0.000 -7.623 0.000) 7.623 4.391 ( 0.000 -7.891 0.000) 7.891 5.059 ( 0.000 -5.093 0.000) 5.093 5.642 ( 0.000 -2.866 0.000) 2.866 5.967 ( 0.000 -7.593 0.000) 7.593 6.733 ( -0.000 5.767 -0.000) 5.767 6.828 ( 0.000 -14.626 0.000) 14.626 7.210 ( -0.000 3.442 -0.000) 3.442 7.711 ( -0.000 6.500 -0.000) 6.500 8.256 ( 0.000 -20.534 0.000) 20.534 8.831 ( 0.000 -2.779 0.000) 2.779 8.923 ( -0.000 11.178 -0.000) 11.178 8.967 ( -0.000 0.946 -0.000) 0.946 9.600 ( 0.000 -3.780 0.000) 3.780 10.400 ( 0.000 -8.744 0.000) 8.744 10.652 ( -0.000 13.402 -0.000) 13.402 11.281 ( -0.000 2.693 -0.000) 2.693 11.565 ( 0.000 -1.294 0.000) 1.294 15.739 ( 0.000 -3.540 0.000) 3.540 16.327 ( 0.000 -12.367 0.000) 12.367 ======================= Grid point 340 (111/126) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( -3.767 -0.735 -0.000) 3.838 2.187 ( -7.613 -1.597 -0.000) 7.779 2.876 ( 16.929 -6.114 0.000) 17.999 3.076 ( 6.859 7.509 -0.000) 10.171 3.691 ( 0.633 -13.348 0.000) 13.363 4.152 ( -3.131 -12.711 0.000) 13.091 4.888 ( 2.675 -9.732 0.000) 10.093 5.318 ( -8.763 -10.324 0.000) 13.542 6.049 ( 18.283 -12.662 0.000) 22.239 6.522 ( 3.994 -20.225 0.000) 20.615 6.902 ( 6.054 3.699 0.000) 7.095 7.313 ( 1.231 2.954 -0.000) 3.200 7.867 ( -0.173 9.183 -0.000) 9.184 7.867 ( -9.686 -3.226 -0.000) 10.209 8.737 ( 1.796 -10.527 0.000) 10.679 8.738 ( -13.463 0.767 -0.000) 13.485 9.317 ( 12.091 5.968 0.000) 13.484 9.948 ( 36.616 -0.657 0.000) 36.622 10.198 ( -2.471 -9.533 0.000) 9.848 10.805 ( -3.786 10.665 -0.000) 11.317 11.515 ( 13.989 -0.160 0.000) 13.990 11.524 ( -1.352 -1.728 0.000) 2.194 15.563 ( 7.964 -20.694 0.000) 22.173 15.999 ( 1.648 -22.981 0.000) 23.040 ======================= Grid point 342 (112/126) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( -3.341 1.040 -0.000) 3.499 2.093 ( -3.937 0.199 -0.000) 3.942 3.042 ( 16.757 -9.266 0.000) 19.148 3.202 ( 5.445 -11.684 0.000) 12.890 3.572 ( 9.387 -1.645 0.000) 9.530 3.835 ( -2.766 -13.276 0.000) 13.561 4.875 ( 10.955 -6.232 0.000) 12.604 5.029 ( 0.502 -11.604 0.000) 11.615 6.119 ( 18.339 -14.905 0.000) 23.632 6.249 ( 9.362 -20.246 0.000) 22.306 7.076 ( 6.769 1.822 0.000) 7.010 7.247 ( -2.208 -6.571 0.000) 6.932 7.879 ( -4.985 14.546 -0.000) 15.376 7.994 ( -5.926 7.288 -0.000) 9.393 8.526 ( -5.435 -0.933 -0.000) 5.514 8.559 ( 0.578 -8.422 0.000) 8.442 9.644 ( 10.193 5.896 0.000) 11.775 9.940 ( -4.688 -9.847 0.000) 10.905 10.704 ( 37.160 -4.186 0.000) 37.395 10.939 ( 4.429 -0.345 0.000) 4.443 11.473 ( 0.509 -0.029 0.000) 0.510 11.607 ( 5.470 -11.637 0.000) 12.858 15.386 ( 20.522 -21.970 0.000) 30.064 15.576 ( 9.047 -28.384 0.000) 29.791 ======================= Grid point 376 (113/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 0.000 0.000 -22.078) 22.078 1.478 ( 0.000 0.000 -22.078) 22.078 2.119 ( 0.000 0.000 -28.588) 28.588 3.012 ( 0.000 0.000 -0.192) 0.192 3.130 ( -0.000 -0.000 8.629) 8.629 3.130 ( -0.000 -0.000 8.629) 8.629 3.274 ( 0.000 0.000 -6.886) 6.886 5.202 ( -0.000 -0.000 25.629) 25.629 5.503 ( -0.000 -0.000 9.044) 9.044 5.503 ( -0.000 -0.000 9.044) 9.044 6.901 ( 0.000 0.000 -6.870) 6.870 6.901 ( 0.000 0.000 -6.870) 6.870 8.168 ( -0.000 -0.000 0.105) 0.105 8.168 ( -0.000 -0.000 0.105) 0.105 8.534 ( 0.000 0.000 -4.885) 4.885 8.534 ( 0.000 0.000 -4.885) 4.885 9.818 ( -0.000 -0.000 8.109) 8.109 9.818 ( -0.000 -0.000 8.109) 8.109 9.846 ( -0.000 -0.000 14.623) 14.623 10.585 ( -0.000 -0.000 21.514) 21.514 11.518 ( 0.000 0.000 -3.253) 3.253 11.518 ( 0.000 0.000 -3.253) 3.253 13.322 ( 0.000 0.000 -24.239) 24.239 14.633 ( -0.000 -0.000 11.830) 11.830 ======================= Grid point 387 (114/126) ======================= q-point: (-0.49 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 0.000 2.415 -26.459) 26.569 2.174 ( 0.000 -14.412 -11.257) 18.287 2.684 ( -0.000 2.474 17.076) 17.254 3.045 ( -0.000 -13.844 2.860) 14.137 3.236 ( -0.000 -11.857 6.704) 13.620 3.523 ( 0.000 -14.082 -6.562) 15.536 3.932 ( 0.000 -21.020 -19.279) 28.523 4.896 ( -0.000 -12.980 20.867) 24.575 5.547 ( -0.000 -7.653 4.681) 8.971 5.783 ( -0.000 -18.364 7.680) 19.905 6.956 ( 0.000 2.320 -3.337) 4.064 7.167 ( 0.000 -6.960 -3.116) 7.626 8.124 ( -0.000 3.361 0.188) 3.366 8.306 ( -0.000 15.100 -0.880) 15.126 8.335 ( 0.000 -8.364 -0.072) 8.365 8.716 ( 0.000 -4.736 -3.683) 5.999 9.437 ( 0.000 8.233 -6.135) 10.268 9.657 ( -0.000 1.481 5.233) 5.438 10.175 ( -0.000 -1.496 19.662) 19.719 10.496 ( 0.000 -20.631 -6.609) 21.664 11.497 ( 0.000 3.371 -1.611) 3.736 11.547 ( -0.000 -0.084 0.417) 0.426 14.269 ( 0.000 -27.665 -14.114) 31.057 15.001 ( -0.000 -27.903 15.728) 32.031 ======================= Grid point 388 (115/126) ======================= q-point: (-0.49 -0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -3.695 3.695 -22.666) 23.260 2.066 ( 11.053 -11.053 -14.942) 21.624 2.743 ( -4.252 4.252 13.426) 14.711 2.756 ( 10.562 -10.562 5.010) 15.755 3.182 ( 7.545 -7.545 -2.911) 11.060 3.340 ( 10.669 -10.669 4.796) 15.832 3.742 ( 11.316 -11.316 -25.706) 30.280 4.776 ( 6.185 -6.185 27.088) 28.465 5.513 ( 6.862 -6.862 4.701) 10.782 5.547 ( 8.332 -8.332 6.608) 13.509 7.008 ( 0.365 -0.365 -4.728) 4.756 7.059 ( 2.738 -2.738 -2.003) 4.360 8.182 ( -0.063 0.063 -0.983) 0.987 8.216 ( 2.034 -2.034 0.870) 3.005 8.559 ( -2.760 2.760 -2.767) 4.785 8.578 ( -2.402 2.402 -1.473) 3.703 9.478 ( -4.149 4.149 -7.097) 9.208 9.977 ( 13.711 -13.711 3.509) 19.706 10.057 ( 11.526 -11.526 2.352) 16.470 10.165 ( -1.020 1.020 20.809) 20.859 11.496 ( -2.425 2.425 -3.392) 4.824 11.572 ( -0.437 0.437 0.095) 0.626 14.012 ( 14.244 -14.244 -19.181) 27.815 14.683 ( 13.876 -13.876 18.010) 26.635 ======================= Grid point 398 (116/126) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 0.000 -0.924 0.000) 0.924 2.301 ( 0.000 -3.300 0.000) 3.300 2.666 ( 0.000 -4.343 0.000) 4.343 3.007 ( -0.000 8.140 -0.000) 8.140 3.688 ( 0.000 -12.174 0.000) 12.174 4.184 ( 0.000 -13.183 0.000) 13.183 4.859 ( 0.000 -14.939 0.000) 14.939 5.453 ( 0.000 -16.134 0.000) 16.134 5.818 ( 0.000 -7.907 0.000) 7.907 6.485 ( 0.000 -19.946 0.000) 19.946 6.839 ( -0.000 5.076 -0.000) 5.076 7.302 ( -0.000 4.465 -0.000) 4.465 7.867 ( -0.000 8.679 -0.000) 8.679 7.974 ( 0.000 -6.999 0.000) 6.999 8.714 ( 0.000 -8.781 0.000) 8.781 8.939 ( 0.000 -3.412 0.000) 3.412 9.134 ( -0.000 10.911 -0.000) 10.911 9.564 ( 0.000 -0.142 0.000) 0.142 10.220 ( 0.000 -9.664 0.000) 9.664 10.869 ( -0.000 7.714 -0.000) 7.714 11.349 ( -0.000 4.193 -0.000) 4.193 11.537 ( 0.000 -1.279 0.000) 1.279 15.487 ( 0.000 -21.857 0.000) 21.857 15.987 ( 0.000 -23.100 0.000) 23.100 ======================= Grid point 400 (117/126) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( -6.087 -0.273 -0.000) 6.093 2.167 ( -3.117 -0.836 -0.000) 3.227 2.719 ( 15.845 -9.527 0.000) 18.489 3.126 ( 2.610 -4.334 0.000) 5.059 3.449 ( 3.057 -9.617 0.000) 10.092 3.878 ( -1.694 -15.375 0.000) 15.468 4.649 ( 10.958 -14.066 0.000) 17.831 5.038 ( -1.461 -18.617 0.000) 18.674 5.802 ( 13.315 -11.886 0.000) 17.849 6.122 ( 3.883 -20.658 0.000) 21.020 6.968 ( 4.194 3.188 0.000) 5.268 7.289 ( -1.849 -4.866 0.000) 5.205 7.977 ( -4.664 12.798 -0.000) 13.621 8.029 ( 0.480 7.354 -0.000) 7.369 8.538 ( 1.362 -9.652 0.000) 9.747 8.718 ( -11.359 -2.622 -0.000) 11.657 9.453 ( 8.940 8.043 0.000) 12.026 9.922 ( 26.859 -3.598 0.000) 27.098 10.038 ( 4.865 -5.203 0.000) 7.123 10.893 ( 0.682 -3.939 0.000) 3.998 11.495 ( 5.466 -1.165 0.000) 5.588 11.505 ( -1.893 -0.128 -0.000) 1.897 15.073 ( 11.372 -27.689 0.000) 29.933 15.471 ( 2.561 -30.963 0.000) 31.068 ======================= Grid point 402 (118/126) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -2.244 2.235 0.000) 3.167 2.112 ( -2.235 2.244 0.000) 3.167 2.897 ( 8.994 -13.347 0.000) 16.094 2.897 ( 13.347 -8.994 0.000) 16.094 3.577 ( 1.866 -10.924 0.000) 11.082 3.577 ( 10.924 -1.866 0.000) 11.082 4.738 ( 11.028 -13.793 0.000) 17.659 4.738 ( 13.793 -11.028 0.000) 17.659 5.880 ( 10.246 -16.708 0.000) 19.600 5.880 ( 16.708 -10.246 0.000) 19.600 7.122 ( -1.508 -4.857 0.000) 5.085 7.122 ( 4.857 1.508 0.000) 5.085 8.120 ( -6.669 6.342 0.000) 9.203 8.120 ( -6.342 6.669 0.000) 9.203 8.490 ( -2.682 -2.252 0.000) 3.502 8.490 ( 2.252 2.682 0.000) 3.502 9.755 ( -0.461 -4.025 0.000) 4.052 9.755 ( 4.025 0.461 0.000) 4.052 10.632 ( 3.190 -30.629 0.000) 30.795 10.632 ( 30.629 -3.190 0.000) 30.795 11.486 ( -0.808 0.162 0.000) 0.824 11.486 ( -0.162 0.808 0.000) 0.824 15.029 ( 17.797 -22.856 0.000) 28.968 15.029 ( 22.856 -17.797 0.000) 28.968 ======================= Grid point 447 (119/126) ======================= q-point: (-0.45 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 0.000 3.626 -21.304) 21.610 1.926 ( 0.000 -10.209 -13.654) 17.048 2.643 ( -0.000 -9.483 2.786) 9.884 2.843 ( -0.000 0.027 1.833) 1.833 3.045 ( -0.000 -7.311 7.575) 10.528 3.238 ( 0.000 -15.750 2.133) 15.893 3.635 ( 0.000 -9.256 -24.588) 26.272 4.717 ( -0.000 -5.688 29.149) 29.699 5.421 ( -0.000 -4.910 4.930) 6.958 5.487 ( -0.000 -11.439 6.061) 12.946 6.988 ( 0.000 1.046 -3.571) 3.721 7.047 ( 0.000 -4.843 -3.505) 5.978 8.163 ( -0.000 0.798 -0.026) 0.799 8.210 ( 0.000 -4.409 -0.012) 4.409 8.541 ( 0.000 8.242 -2.438) 8.595 8.643 ( 0.000 -2.658 -3.724) 4.576 9.571 ( 0.000 6.040 -3.614) 7.039 9.679 ( -0.000 0.805 5.530) 5.588 10.033 ( 0.000 -23.529 1.916) 23.607 10.178 ( -0.000 1.074 20.917) 20.945 11.548 ( 0.000 1.844 -1.806) 2.581 11.553 ( 0.000 0.831 -1.688) 1.882 13.869 ( 0.000 -13.872 -19.633) 24.039 14.552 ( -0.000 -16.957 16.624) 23.747 ======================= Grid point 458 (120/126) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 0.000 -1.557 0.000) 1.557 2.264 ( -0.000 0.037 -0.000) 0.037 2.518 ( 0.000 -10.487 0.000) 10.487 3.099 ( -0.000 0.923 -0.000) 0.923 3.430 ( 0.000 -14.124 0.000) 14.124 3.896 ( 0.000 -16.422 0.000) 16.422 4.528 ( 0.000 -17.936 0.000) 17.936 5.061 ( 0.000 -23.366 0.000) 23.366 5.662 ( 0.000 -8.325 0.000) 8.325 6.087 ( 0.000 -20.731 0.000) 20.731 6.926 ( -0.000 3.900 -0.000) 3.900 7.309 ( 0.000 -3.970 0.000) 3.970 8.020 ( -0.000 6.851 -0.000) 6.851 8.029 ( -0.000 11.547 -0.000) 11.547 8.521 ( 0.000 -10.476 0.000) 10.476 8.852 ( 0.000 -5.243 0.000) 5.243 9.349 ( -0.000 11.328 -0.000) 11.328 9.579 ( -0.000 1.319 -0.000) 1.319 10.044 ( 0.000 -8.204 0.000) 8.204 10.892 ( 0.000 -6.893 0.000) 6.893 11.434 ( -0.000 4.393 -0.000) 4.393 11.524 ( -0.000 0.066 -0.000) 0.066 14.962 ( 0.000 -30.073 0.000) 30.073 15.450 ( 0.000 -31.717 0.000) 31.717 ======================= Grid point 460 (121/126) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( -0.966 -1.043 0.000) 1.422 2.171 ( -4.455 -0.295 -0.000) 4.465 2.561 ( 16.249 -4.548 0.000) 16.873 2.903 ( -5.354 -15.767 0.000) 16.651 3.338 ( 11.628 -4.252 0.000) 12.381 3.572 ( 0.632 -16.262 0.000) 16.274 4.398 ( 15.353 -10.729 0.000) 18.731 4.634 ( 3.620 -21.994 0.000) 22.290 5.606 ( 10.326 -8.489 0.000) 13.367 5.750 ( 4.176 -17.387 0.000) 17.882 7.024 ( 3.725 2.606 0.000) 4.546 7.173 ( -2.185 -6.420 0.000) 6.782 8.143 ( 1.641 4.425 -0.000) 4.720 8.227 ( -5.255 6.960 -0.000) 8.721 8.417 ( 4.459 1.421 0.000) 4.680 8.652 ( -9.392 -3.787 -0.000) 10.127 9.613 ( 5.472 7.925 -0.000) 9.631 9.807 ( 4.846 -6.192 0.000) 7.863 10.012 ( 22.518 0.653 0.000) 22.527 10.586 ( 1.595 -26.848 0.000) 26.895 11.505 ( -0.699 2.104 -0.000) 2.217 11.519 ( -1.989 1.432 -0.000) 2.451 14.601 ( 16.258 -19.242 0.000) 25.191 14.858 ( 4.676 -30.904 0.000) 31.256 ======================= Grid point 508 (122/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 0.000 0.000 -14.589) 14.589 1.821 ( 0.000 0.000 -14.589) 14.589 2.531 ( 0.000 0.000 -17.089) 17.089 2.957 ( -0.000 -0.000 6.304) 6.304 2.972 ( -0.000 -0.000 7.786) 7.786 2.972 ( -0.000 -0.000 7.786) 7.786 3.552 ( 0.000 0.000 -23.271) 23.271 4.665 ( -0.000 -0.000 32.067) 32.067 5.372 ( -0.000 -0.000 5.003) 5.003 5.372 ( -0.000 -0.000 5.003) 5.003 6.998 ( 0.000 0.000 -3.654) 3.654 6.998 ( 0.000 0.000 -3.654) 3.654 8.167 ( -0.000 -0.000 0.022) 0.022 8.167 ( -0.000 -0.000 0.022) 0.022 8.617 ( 0.000 0.000 -3.727) 3.727 8.617 ( 0.000 0.000 -3.727) 3.727 9.687 ( -0.000 -0.000 5.623) 5.623 9.687 ( -0.000 -0.000 5.623) 5.623 9.726 ( 0.000 0.000 -1.306) 1.306 10.193 ( -0.000 -0.000 20.411) 20.411 11.566 ( 0.000 0.000 -1.873) 1.873 11.566 ( 0.000 0.000 -1.873) 1.873 13.733 ( 0.000 0.000 -20.786) 20.786 14.387 ( -0.000 -0.000 14.991) 14.991 ======================= Grid point 521 (123/126) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 0.000 -3.276 0.000) 3.276 2.286 ( 0.000 -12.837 0.000) 12.837 2.322 ( -0.000 6.389 -0.000) 6.389 3.027 ( 0.000 -8.062 0.000) 8.062 3.166 ( 0.000 -12.675 0.000) 12.675 3.564 ( 0.000 -17.814 0.000) 17.814 4.234 ( 0.000 -11.270 0.000) 11.270 4.600 ( 0.000 -23.267 0.000) 23.267 5.503 ( 0.000 -7.825 0.000) 7.825 5.711 ( 0.000 -17.723 0.000) 17.723 6.987 ( -0.000 2.466 -0.000) 2.466 7.195 ( 0.000 -6.711 0.000) 6.711 8.122 ( -0.000 3.671 -0.000) 3.671 8.314 ( -0.000 15.592 -0.000) 15.592 8.335 ( 0.000 -8.383 0.000) 8.383 8.753 ( 0.000 -4.698 0.000) 4.698 9.558 ( -0.000 9.774 -0.000) 9.774 9.606 ( -0.000 1.284 -0.000) 1.284 9.921 ( 0.000 -4.321 0.000) 4.321 10.571 ( 0.000 -25.659 0.000) 25.659 11.512 ( -0.000 3.494 -0.000) 3.494 11.540 ( -0.000 1.409 -0.000) 1.409 14.440 ( 0.000 -21.741 0.000) 21.741 14.818 ( 0.000 -32.094 0.000) 32.094 ======================= Grid point 523 (124/126) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 4.008 -4.093 0.000) 5.728 2.112 ( 4.093 -4.008 0.000) 5.728 2.623 ( -9.572 -10.280 0.000) 14.047 2.623 ( 10.280 9.572 0.000) 14.047 3.253 ( 5.147 -15.742 0.000) 16.562 3.253 ( 15.742 -5.147 0.000) 16.562 4.256 ( 8.742 -10.859 0.000) 13.940 4.256 ( 10.859 -8.742 0.000) 13.940 5.477 ( 4.824 -10.120 0.000) 11.211 5.477 ( 10.120 -4.824 0.000) 11.211 7.065 ( -1.221 -4.002 0.000) 4.184 7.065 ( 4.002 1.221 0.000) 4.184 8.200 ( -1.322 -3.300 0.000) 3.555 8.200 ( 3.300 1.322 0.000) 3.555 8.588 ( -9.137 -2.480 -0.000) 9.468 8.588 ( 2.480 9.137 -0.000) 9.468 9.718 ( 0.987 -1.347 0.000) 1.670 9.718 ( 1.347 -0.987 0.000) 1.670 10.030 ( -0.937 -23.426 0.000) 23.444 10.030 ( 23.426 0.937 0.000) 23.444 11.549 ( -1.711 1.657 0.000) 2.382 11.549 ( -1.657 1.711 0.000) 2.382 14.354 ( 11.303 -15.376 0.000) 19.084 14.354 ( 15.376 -11.303 0.000) 19.084 ======================= Grid point 583 (125/126) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 0.000 -6.872 0.000) 6.872 2.062 ( 0.000 -9.306 0.000) 9.306 2.516 ( -0.000 13.622 -0.000) 13.622 2.857 ( 0.000 -7.245 0.000) 7.245 2.965 ( 0.000 -7.609 0.000) 7.609 3.211 ( 0.000 -18.803 0.000) 18.803 4.099 ( 0.000 -3.458 0.000) 3.458 4.219 ( 0.000 -14.836 0.000) 14.836 5.376 ( 0.000 -4.985 0.000) 4.985 5.431 ( 0.000 -10.596 0.000) 10.596 7.021 ( -0.000 1.126 -0.000) 1.126 7.080 ( 0.000 -4.693 0.000) 4.693 8.164 ( -0.000 0.793 -0.000) 0.793 8.210 ( 0.000 -4.439 0.000) 4.439 8.564 ( -0.000 9.282 -0.000) 9.282 8.680 ( 0.000 -2.657 0.000) 2.657 9.625 ( -0.000 0.717 -0.000) 0.717 9.690 ( -0.000 2.179 -0.000) 2.179 9.875 ( 0.000 -0.765 0.000) 0.765 10.040 ( 0.000 -22.904 0.000) 22.904 11.564 ( -0.000 1.908 -0.000) 1.908 11.569 ( -0.000 1.354 -0.000) 1.354 14.157 ( 0.000 -8.165 0.000) 8.165 14.292 ( 0.000 -20.537 0.000) 20.537 ======================= Grid point 646 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 0.000 0.000 -0.000) 0.000 1.966 ( 0.000 0.000 -0.000) 0.000 2.788 ( 0.000 0.000 -11.709) 11.709 2.788 ( -0.000 -0.000 11.709) 11.709 2.890 ( 0.000 0.000 -0.000) 0.000 2.890 ( 0.000 0.000 -0.000) 0.000 4.070 ( 0.000 0.000 -31.699) 31.699 4.070 ( -0.000 -0.000 31.699) 31.699 5.325 ( 0.000 0.000 -0.000) 0.000 5.325 ( 0.000 0.000 -0.000) 0.000 7.032 ( 0.000 0.000 -0.000) 0.000 7.032 ( 0.000 0.000 -0.000) 0.000 8.167 ( 0.000 0.000 -0.000) 0.000 8.167 ( 0.000 0.000 -0.000) 0.000 8.654 ( 0.000 0.000 -0.000) 0.000 8.654 ( 0.000 0.000 -0.000) 0.000 9.632 ( 0.000 0.000 -0.000) 0.000 9.632 ( 0.000 0.000 -0.000) 0.000 9.872 ( 0.000 0.000 -13.703) 13.703 9.872 ( -0.000 -0.000 13.703) 13.703 11.583 ( 0.000 0.000 -0.000) 0.000 11.583 ( 0.000 0.000 -0.000) 0.000 14.086 ( 0.000 0.000 -17.838) 17.838 14.086 ( -0.000 -0.000 17.838) 17.838 =================== 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 10.0 833.540 833.540 1536.190 -0.000 -0.000 -0.000 3/29040 20.0 268.148 268.148 255.637 -0.000 -0.000 -0.000 3/29040 30.0 133.477 133.477 118.999 -0.000 -0.000 -0.000 3/29040 40.0 87.219 87.219 76.991 -0.000 -0.000 -0.000 3/29040 50.0 63.276 63.276 56.158 -0.000 -0.000 -0.000 3/29040 60.0 48.552 48.552 43.450 -0.000 -0.000 -0.000 3/29040 70.0 38.755 38.755 34.907 -0.000 -0.000 -0.000 3/29040 80.0 31.917 31.917 28.852 -0.000 -0.000 -0.000 3/29040 90.0 26.966 26.966 24.407 -0.000 -0.000 -0.000 3/29040 100.0 23.268 23.268 21.052 -0.000 -0.000 -0.000 3/29040 110.0 20.428 20.428 18.458 -0.000 -0.000 -0.000 3/29040 120.0 18.194 18.194 16.408 -0.000 -0.000 -0.000 3/29040 130.0 16.398 16.398 14.758 -0.000 -0.000 -0.000 3/29040 140.0 14.928 14.928 13.405 -0.000 -0.000 -0.000 3/29040 150.0 13.705 13.705 12.280 -0.000 -0.000 -0.000 3/29040 160.0 12.671 12.671 11.330 -0.000 -0.000 -0.000 3/29040 170.0 11.787 11.787 10.519 -0.000 -0.000 -0.000 3/29040 180.0 11.023 11.023 9.819 -0.000 -0.000 -0.000 3/29040 190.0 10.355 10.355 9.208 -0.000 -0.000 -0.000 3/29040 200.0 9.767 9.767 8.671 -0.000 -0.000 -0.000 3/29040 210.0 9.244 9.244 8.195 -0.000 -0.000 -0.000 3/29040 220.0 8.776 8.776 7.770 -0.000 -0.000 -0.000 3/29040 230.0 8.356 8.356 7.389 -0.000 -0.000 -0.000 3/29040 240.0 7.975 7.975 7.044 -0.000 -0.000 -0.000 3/29040 250.0 7.629 7.629 6.731 -0.000 -0.000 -0.000 3/29040 260.0 7.312 7.312 6.446 -0.000 -0.000 -0.000 3/29040 270.0 7.022 7.022 6.184 -0.000 -0.000 -0.000 3/29040 280.0 6.754 6.754 5.944 -0.000 -0.000 -0.000 3/29040 290.0 6.507 6.507 5.722 -0.000 -0.000 -0.000 3/29040 300.0 6.278 6.278 5.516 -0.000 -0.000 -0.000 3/29040 310.0 6.065 6.065 5.326 -0.000 -0.000 -0.000 3/29040 320.0 5.866 5.866 5.148 -0.000 -0.000 -0.000 3/29040 330.0 5.680 5.680 4.982 -0.000 -0.000 -0.000 3/29040 340.0 5.506 5.506 4.827 -0.000 -0.000 -0.000 3/29040 350.0 5.342 5.342 4.681 -0.000 -0.000 -0.000 3/29040 360.0 5.188 5.188 4.544 -0.000 -0.000 -0.000 3/29040 370.0 5.043 5.043 4.415 -0.000 -0.000 -0.000 3/29040 380.0 4.906 4.906 4.293 -0.000 -0.000 -0.000 3/29040 390.0 4.777 4.777 4.178 -0.000 -0.000 -0.000 3/29040 400.0 4.654 4.654 4.069 -0.000 -0.000 -0.000 3/29040 410.0 4.537 4.537 3.966 -0.000 -0.000 -0.000 3/29040 420.0 4.426 4.426 3.868 -0.000 -0.000 -0.000 3/29040 430.0 4.321 4.321 3.775 -0.000 -0.000 -0.000 3/29040 440.0 4.220 4.220 3.686 -0.000 -0.000 -0.000 3/29040 450.0 4.125 4.125 3.601 -0.000 -0.000 -0.000 3/29040 460.0 4.033 4.033 3.521 -0.000 -0.000 -0.000 3/29040 470.0 3.946 3.946 3.444 -0.000 -0.000 -0.000 3/29040 480.0 3.862 3.862 3.370 -0.000 -0.000 -0.000 3/29040 490.0 3.782 3.782 3.299 -0.000 -0.000 -0.000 3/29040 500.0 3.705 3.705 3.231 -0.000 -0.000 -0.000 3/29040 510.0 3.631 3.631 3.166 -0.000 -0.000 -0.000 3/29040 520.0 3.560 3.560 3.104 -0.000 -0.000 -0.000 3/29040 530.0 3.492 3.492 3.044 -0.000 -0.000 -0.000 3/29040 540.0 3.426 3.426 2.986 -0.000 -0.000 -0.000 3/29040 550.0 3.363 3.363 2.931 -0.000 -0.000 -0.000 3/29040 560.0 3.302 3.302 2.878 -0.000 -0.000 -0.000 3/29040 570.0 3.244 3.244 2.826 -0.000 -0.000 -0.000 3/29040 580.0 3.187 3.187 2.776 -0.000 -0.000 -0.000 3/29040 590.0 3.133 3.133 2.728 -0.000 -0.000 -0.000 3/29040 600.0 3.080 3.080 2.682 -0.000 -0.000 -0.000 3/29040 610.0 3.029 3.029 2.637 -0.000 -0.000 -0.000 3/29040 620.0 2.979 2.979 2.594 -0.000 -0.000 -0.000 3/29040 630.0 2.932 2.932 2.552 -0.000 -0.000 -0.000 3/29040 640.0 2.885 2.885 2.512 -0.000 -0.000 -0.000 3/29040 650.0 2.841 2.841 2.473 -0.000 -0.000 -0.000 3/29040 660.0 2.797 2.797 2.435 -0.000 -0.000 -0.000 3/29040 670.0 2.755 2.755 2.398 -0.000 -0.000 -0.000 3/29040 680.0 2.714 2.714 2.362 -0.000 -0.000 -0.000 3/29040 690.0 2.675 2.675 2.327 -0.000 -0.000 -0.000 3/29040 700.0 2.636 2.636 2.294 -0.000 -0.000 -0.000 3/29040 710.0 2.599 2.599 2.261 -0.000 -0.000 -0.000 3/29040 720.0 2.563 2.563 2.229 -0.000 -0.000 -0.000 3/29040 730.0 2.527 2.527 2.198 -0.000 -0.000 -0.000 3/29040 740.0 2.493 2.493 2.168 -0.000 -0.000 -0.000 3/29040 750.0 2.459 2.459 2.139 -0.000 -0.000 -0.000 3/29040 760.0 2.427 2.427 2.111 -0.000 -0.000 -0.000 3/29040 770.0 2.395 2.395 2.083 -0.000 -0.000 -0.000 3/29040 780.0 2.364 2.364 2.056 -0.000 -0.000 -0.000 3/29040 790.0 2.334 2.334 2.030 -0.000 -0.000 -0.000 3/29040 800.0 2.305 2.305 2.004 -0.000 -0.000 -0.000 3/29040 810.0 2.276 2.276 1.979 -0.000 -0.000 -0.000 3/29040 820.0 2.248 2.248 1.955 -0.000 -0.000 -0.000 3/29040 830.0 2.221 2.221 1.931 -0.000 -0.000 -0.000 3/29040 840.0 2.195 2.195 1.908 -0.000 -0.000 -0.000 3/29040 850.0 2.169 2.169 1.885 -0.000 -0.000 -0.000 3/29040 860.0 2.143 2.143 1.863 -0.000 -0.000 -0.000 3/29040 870.0 2.119 2.119 1.842 -0.000 -0.000 -0.000 3/29040 880.0 2.094 2.094 1.821 -0.000 -0.000 -0.000 3/29040 890.0 2.071 2.071 1.800 -0.000 -0.000 -0.000 3/29040 900.0 2.048 2.048 1.780 -0.000 -0.000 -0.000 3/29040 910.0 2.025 2.025 1.760 -0.000 -0.000 -0.000 3/29040 920.0 2.003 2.003 1.741 -0.000 -0.000 -0.000 3/29040 930.0 1.981 1.981 1.722 -0.000 -0.000 -0.000 3/29040 940.0 1.960 1.960 1.704 -0.000 -0.000 -0.000 3/29040 950.0 1.940 1.940 1.686 -0.000 -0.000 -0.000 3/29040 960.0 1.919 1.919 1.668 -0.000 -0.000 -0.000 3/29040 970.0 1.900 1.900 1.651 -0.000 -0.000 -0.000 3/29040 980.0 1.880 1.880 1.634 -0.000 -0.000 -0.000 3/29040 990.0 1.861 1.861 1.617 -0.000 -0.000 -0.000 3/29040 1000.0 1.842 1.842 1.601 -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 22:43:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|