----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:37:34]------------------------- 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 -2.276578835000000 2.276578835000000 5.084689395000000 b 2.276578835000000 -2.276578835000000 5.084689395000000 c 2.276578835000000 2.276578835000000 -5.084689395000000 Atomic positions (fractional): *1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *3 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 4 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 *5 O 0.72162921183647 0.72162921183647 0.00000000000000 15.999 6 O 0.02837078816353 0.52837078816353 0.50000000000000 15.999 7 O 0.47162921183647 0.97162921183647 0.50000000000000 15.999 8 O 0.27837078816353 0.27837078816353 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.553157669999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.553157669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.169378790000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 3 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 *5 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 3 6 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 4 7 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 3 8 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 4 *9 O 0.50000000000000 0.50000000000000 0.22162921183647 15.999 > 5 10 O 0.50000000000000 0.00000000000000 0.02837078816353 15.999 > 6 11 O 0.50000000000000 0.00000000000000 0.47162921183647 15.999 > 7 12 O 0.00000000000000 0.00000000000000 0.27837078816353 15.999 > 8 13 O 0.00000000000000 0.00000000000000 0.72162921183647 15.999 > 5 14 O 0.00000000000000 0.50000000000000 0.52837078816353 15.999 > 6 15 O 0.00000000000000 0.50000000000000 0.97162921183647 15.999 > 7 16 O 0.50000000000000 0.50000000000000 0.77837078816353 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.659473009999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.659473009999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.169378790000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 11 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 2 12 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 2 13 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 2 14 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 2 15 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 2 16 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 2 17 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 2 18 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 2 19 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 1 20 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 21 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 1 23 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 1 24 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 1 25 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 1 26 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 1 27 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 1 28 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 2 29 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 2 30 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 2 31 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 2 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 33 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 2 34 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 2 35 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 2 36 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 2 *37 Ho 0.16666666666667 0.00000000000000 0.25000000000000 164.930 > 3 38 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 3 39 Ho 0.83333333333333 0.00000000000000 0.25000000000000 164.930 > 3 40 Ho 0.16666666666667 0.33333333333333 0.25000000000000 164.930 > 3 41 Ho 0.50000000000000 0.33333333333333 0.25000000000000 164.930 > 3 42 Ho 0.83333333333333 0.33333333333333 0.25000000000000 164.930 > 3 43 Ho 0.16666666666667 0.66666666666667 0.25000000000000 164.930 > 3 44 Ho 0.50000000000000 0.66666666666667 0.25000000000000 164.930 > 3 45 Ho 0.83333333333333 0.66666666666667 0.25000000000000 164.930 > 3 46 Ho 0.16666666666667 0.16666666666667 0.00000000000000 164.930 > 4 47 Ho 0.50000000000000 0.16666666666667 0.00000000000000 164.930 > 4 48 Ho 0.83333333333333 0.16666666666667 0.00000000000000 164.930 > 4 49 Ho 0.16666666666667 0.50000000000000 0.00000000000000 164.930 > 4 50 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 4 51 Ho 0.83333333333333 0.50000000000000 0.00000000000000 164.930 > 4 52 Ho 0.16666666666667 0.83333333333333 0.00000000000000 164.930 > 4 53 Ho 0.50000000000000 0.83333333333333 0.00000000000000 164.930 > 4 54 Ho 0.83333333333333 0.83333333333333 0.00000000000000 164.930 > 4 55 Ho 0.00000000000000 0.16666666666667 0.75000000000000 164.930 > 3 56 Ho 0.33333333333333 0.16666666666667 0.75000000000000 164.930 > 3 57 Ho 0.66666666666667 0.16666666666667 0.75000000000000 164.930 > 3 58 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 3 59 Ho 0.33333333333333 0.50000000000000 0.75000000000000 164.930 > 3 60 Ho 0.66666666666667 0.50000000000000 0.75000000000000 164.930 > 3 61 Ho 0.00000000000000 0.83333333333333 0.75000000000000 164.930 > 3 62 Ho 0.33333333333333 0.83333333333333 0.75000000000000 164.930 > 3 63 Ho 0.66666666666667 0.83333333333333 0.75000000000000 164.930 > 3 64 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 4 65 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 4 66 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 4 67 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 4 68 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 4 69 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 4 70 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 4 71 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 4 72 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 4 *73 O 0.16666666666667 0.16666666666667 0.22162921183647 15.999 > 5 74 O 0.50000000000000 0.16666666666667 0.22162921183647 15.999 > 5 75 O 0.83333333333333 0.16666666666667 0.22162921183647 15.999 > 5 76 O 0.16666666666667 0.50000000000000 0.22162921183647 15.999 > 5 77 O 0.50000000000000 0.50000000000000 0.22162921183647 15.999 > 5 78 O 0.83333333333333 0.50000000000000 0.22162921183647 15.999 > 5 79 O 0.16666666666667 0.83333333333333 0.22162921183647 15.999 > 5 80 O 0.50000000000000 0.83333333333333 0.22162921183647 15.999 > 5 81 O 0.83333333333333 0.83333333333333 0.22162921183647 15.999 > 5 82 O 0.16666666666667 0.00000000000000 0.02837078816353 15.999 > 6 83 O 0.50000000000000 0.00000000000000 0.02837078816353 15.999 > 6 84 O 0.83333333333333 0.00000000000000 0.02837078816353 15.999 > 6 85 O 0.16666666666667 0.33333333333333 0.02837078816353 15.999 > 6 86 O 0.50000000000000 0.33333333333333 0.02837078816353 15.999 > 6 87 O 0.83333333333333 0.33333333333333 0.02837078816353 15.999 > 6 88 O 0.16666666666667 0.66666666666667 0.02837078816353 15.999 > 6 89 O 0.50000000000000 0.66666666666667 0.02837078816353 15.999 > 6 90 O 0.83333333333333 0.66666666666667 0.02837078816353 15.999 > 6 91 O 0.16666666666667 0.00000000000000 0.47162921183647 15.999 > 7 92 O 0.50000000000000 0.00000000000000 0.47162921183647 15.999 > 7 93 O 0.83333333333333 0.00000000000000 0.47162921183647 15.999 > 7 94 O 0.16666666666667 0.33333333333333 0.47162921183647 15.999 > 7 95 O 0.50000000000000 0.33333333333333 0.47162921183647 15.999 > 7 96 O 0.83333333333333 0.33333333333333 0.47162921183647 15.999 > 7 97 O 0.16666666666667 0.66666666666667 0.47162921183647 15.999 > 7 98 O 0.50000000000000 0.66666666666667 0.47162921183647 15.999 > 7 99 O 0.83333333333333 0.66666666666667 0.47162921183647 15.999 > 7 100 O 0.00000000000000 0.00000000000000 0.27837078816353 15.999 > 8 101 O 0.33333333333333 0.00000000000000 0.27837078816353 15.999 > 8 102 O 0.66666666666667 0.00000000000000 0.27837078816353 15.999 > 8 103 O 0.00000000000000 0.33333333333333 0.27837078816353 15.999 > 8 104 O 0.33333333333333 0.33333333333333 0.27837078816353 15.999 > 8 105 O 0.66666666666667 0.33333333333333 0.27837078816353 15.999 > 8 106 O 0.00000000000000 0.66666666666667 0.27837078816353 15.999 > 8 107 O 0.33333333333333 0.66666666666667 0.27837078816353 15.999 > 8 108 O 0.66666666666667 0.66666666666667 0.27837078816353 15.999 > 8 109 O 0.00000000000000 0.00000000000000 0.72162921183647 15.999 > 5 110 O 0.33333333333333 0.00000000000000 0.72162921183647 15.999 > 5 111 O 0.66666666666667 0.00000000000000 0.72162921183647 15.999 > 5 112 O 0.00000000000000 0.33333333333333 0.72162921183647 15.999 > 5 113 O 0.33333333333333 0.33333333333333 0.72162921183647 15.999 > 5 114 O 0.66666666666667 0.33333333333333 0.72162921183647 15.999 > 5 115 O 0.00000000000000 0.66666666666667 0.72162921183647 15.999 > 5 116 O 0.33333333333333 0.66666666666667 0.72162921183647 15.999 > 5 117 O 0.66666666666667 0.66666666666667 0.72162921183647 15.999 > 5 118 O 0.00000000000000 0.16666666666667 0.52837078816353 15.999 > 6 119 O 0.33333333333333 0.16666666666667 0.52837078816353 15.999 > 6 120 O 0.66666666666667 0.16666666666667 0.52837078816353 15.999 > 6 121 O 0.00000000000000 0.50000000000000 0.52837078816353 15.999 > 6 122 O 0.33333333333333 0.50000000000000 0.52837078816353 15.999 > 6 123 O 0.66666666666667 0.50000000000000 0.52837078816353 15.999 > 6 124 O 0.00000000000000 0.83333333333333 0.52837078816353 15.999 > 6 125 O 0.33333333333333 0.83333333333333 0.52837078816353 15.999 > 6 126 O 0.66666666666667 0.83333333333333 0.52837078816353 15.999 > 6 127 O 0.00000000000000 0.16666666666667 0.97162921183647 15.999 > 7 128 O 0.33333333333333 0.16666666666667 0.97162921183647 15.999 > 7 129 O 0.66666666666667 0.16666666666667 0.97162921183647 15.999 > 7 130 O 0.00000000000000 0.50000000000000 0.97162921183647 15.999 > 7 131 O 0.33333333333333 0.50000000000000 0.97162921183647 15.999 > 7 132 O 0.66666666666667 0.50000000000000 0.97162921183647 15.999 > 7 133 O 0.00000000000000 0.83333333333333 0.97162921183647 15.999 > 7 134 O 0.33333333333333 0.83333333333333 0.97162921183647 15.999 > 7 135 O 0.66666666666667 0.83333333333333 0.97162921183647 15.999 > 7 136 O 0.16666666666667 0.16666666666667 0.77837078816353 15.999 > 8 137 O 0.50000000000000 0.16666666666667 0.77837078816353 15.999 > 8 138 O 0.83333333333333 0.16666666666667 0.77837078816353 15.999 > 8 139 O 0.16666666666667 0.50000000000000 0.77837078816353 15.999 > 8 140 O 0.50000000000000 0.50000000000000 0.77837078816353 15.999 > 8 141 O 0.83333333333333 0.50000000000000 0.77837078816353 15.999 > 8 142 O 0.16666666666667 0.83333333333333 0.77837078816353 15.999 > 8 143 O 0.50000000000000 0.83333333333333 0.77837078816353 15.999 > 8 144 O 0.83333333333333 0.83333333333333 0.77837078816353 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7678770 0.0000000 0.0000000 0.0000000 3.7678770 0.0000000 0.0000000 0.0000000 3.8312506 -------------------------- Born effective charges -------------------------- 1 Na 0.9823651 0.0000000 0.0000000 0.0000000 0.9823651 0.0000000 0.0000000 0.0000000 1.0801577 2 Na 0.9823651 0.0000000 0.0000000 0.0000000 0.9823651 0.0000000 0.0000000 0.0000000 1.0801577 3 Ho 3.7625122 0.0000000 0.0000000 0.0000000 3.7625122 0.0000000 0.0000000 0.0000000 3.6760563 4 Ho 3.7625122 0.0000000 0.0000000 0.0000000 3.7625122 0.0000000 0.0000000 0.0000000 3.6760563 5 O -1.4044782 0.0000000 0.0000000 0.0000000 -3.3403990 0.0000000 0.0000000 0.0000000 -2.3781070 6 O -1.4044782 0.0000000 0.0000000 0.0000000 -3.3403990 0.0000000 0.0000000 0.0000000 -2.3781070 7 O -3.3403990 0.0000000 0.0000000 0.0000000 -1.4044782 0.0000000 0.0000000 0.0000000 -2.3781070 8 O -3.3403990 0.0000000 0.0000000 0.0000000 -1.4044782 0.0000000 0.0000000 0.0000000 -2.3781070 ---------------------------------------------------------------------------- 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: 412 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): 0.005 Solver_block: 80 / 80 - Time: 0.365 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.372 --------------------------------- 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: 412 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 2026-01-08 23:37:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:37:39]------------------------- 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 -2.276578835000000 2.276578835000000 5.084689395000000 b 2.276578835000000 -2.276578835000000 5.084689395000000 c 2.276578835000000 2.276578835000000 -5.084689395000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 3 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 4 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 5 O 0.72162921183647 0.72162921183647 0.00000000000000 15.999 6 O 0.02837078816353 0.52837078816353 0.50000000000000 15.999 7 O 0.47162921183647 0.97162921183647 0.50000000000000 15.999 8 O 0.27837078816353 0.27837078816353 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.659473009999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.659473009999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.169378790000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 10 11 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 10 12 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 10 13 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 10 14 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 10 15 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 10 16 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 10 17 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 10 18 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 10 19 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 1 20 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 21 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 1 23 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 1 24 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 1 25 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 1 26 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 1 27 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 1 28 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 10 29 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 10 30 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 10 31 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 10 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 10 33 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 10 34 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 10 35 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 10 36 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 10 37 Ho 0.16666666666667 0.00000000000000 0.25000000000000 164.930 > 37 38 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 37 39 Ho 0.83333333333333 0.00000000000000 0.25000000000000 164.930 > 37 40 Ho 0.16666666666667 0.33333333333333 0.25000000000000 164.930 > 37 41 Ho 0.50000000000000 0.33333333333333 0.25000000000000 164.930 > 37 42 Ho 0.83333333333333 0.33333333333333 0.25000000000000 164.930 > 37 43 Ho 0.16666666666667 0.66666666666667 0.25000000000000 164.930 > 37 44 Ho 0.50000000000000 0.66666666666667 0.25000000000000 164.930 > 37 45 Ho 0.83333333333333 0.66666666666667 0.25000000000000 164.930 > 37 46 Ho 0.16666666666667 0.16666666666667 0.00000000000000 164.930 > 46 47 Ho 0.50000000000000 0.16666666666667 0.00000000000000 164.930 > 46 48 Ho 0.83333333333333 0.16666666666667 0.00000000000000 164.930 > 46 49 Ho 0.16666666666667 0.50000000000000 0.00000000000000 164.930 > 46 50 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 46 51 Ho 0.83333333333333 0.50000000000000 0.00000000000000 164.930 > 46 52 Ho 0.16666666666667 0.83333333333333 0.00000000000000 164.930 > 46 53 Ho 0.50000000000000 0.83333333333333 0.00000000000000 164.930 > 46 54 Ho 0.83333333333333 0.83333333333333 0.00000000000000 164.930 > 46 55 Ho 0.00000000000000 0.16666666666667 0.75000000000000 164.930 > 37 56 Ho 0.33333333333333 0.16666666666667 0.75000000000000 164.930 > 37 57 Ho 0.66666666666667 0.16666666666667 0.75000000000000 164.930 > 37 58 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 37 59 Ho 0.33333333333333 0.50000000000000 0.75000000000000 164.930 > 37 60 Ho 0.66666666666667 0.50000000000000 0.75000000000000 164.930 > 37 61 Ho 0.00000000000000 0.83333333333333 0.75000000000000 164.930 > 37 62 Ho 0.33333333333333 0.83333333333333 0.75000000000000 164.930 > 37 63 Ho 0.66666666666667 0.83333333333333 0.75000000000000 164.930 > 37 64 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 46 65 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 46 66 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 46 67 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 46 68 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 46 69 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 46 70 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 46 71 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 46 72 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 46 73 O 0.16666666666667 0.16666666666667 0.22162921183647 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.22162921183647 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.22162921183647 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.22162921183647 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.22162921183647 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.22162921183647 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.22162921183647 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.22162921183647 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.22162921183647 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.02837078816353 15.999 > 82 83 O 0.50000000000000 0.00000000000000 0.02837078816353 15.999 > 82 84 O 0.83333333333333 0.00000000000000 0.02837078816353 15.999 > 82 85 O 0.16666666666667 0.33333333333333 0.02837078816353 15.999 > 82 86 O 0.50000000000000 0.33333333333333 0.02837078816353 15.999 > 82 87 O 0.83333333333333 0.33333333333333 0.02837078816353 15.999 > 82 88 O 0.16666666666667 0.66666666666667 0.02837078816353 15.999 > 82 89 O 0.50000000000000 0.66666666666667 0.02837078816353 15.999 > 82 90 O 0.83333333333333 0.66666666666667 0.02837078816353 15.999 > 82 91 O 0.16666666666667 0.00000000000000 0.47162921183647 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.47162921183647 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.47162921183647 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.47162921183647 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.47162921183647 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.47162921183647 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.47162921183647 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.47162921183647 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.47162921183647 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.27837078816353 15.999 > 100 101 O 0.33333333333333 0.00000000000000 0.27837078816353 15.999 > 100 102 O 0.66666666666667 0.00000000000000 0.27837078816353 15.999 > 100 103 O 0.00000000000000 0.33333333333333 0.27837078816353 15.999 > 100 104 O 0.33333333333333 0.33333333333333 0.27837078816353 15.999 > 100 105 O 0.66666666666667 0.33333333333333 0.27837078816353 15.999 > 100 106 O 0.00000000000000 0.66666666666667 0.27837078816353 15.999 > 100 107 O 0.33333333333333 0.66666666666667 0.27837078816353 15.999 > 100 108 O 0.66666666666667 0.66666666666667 0.27837078816353 15.999 > 100 109 O 0.00000000000000 0.00000000000000 0.72162921183647 15.999 > 73 110 O 0.33333333333333 0.00000000000000 0.72162921183647 15.999 > 73 111 O 0.66666666666667 0.00000000000000 0.72162921183647 15.999 > 73 112 O 0.00000000000000 0.33333333333333 0.72162921183647 15.999 > 73 113 O 0.33333333333333 0.33333333333333 0.72162921183647 15.999 > 73 114 O 0.66666666666667 0.33333333333333 0.72162921183647 15.999 > 73 115 O 0.00000000000000 0.66666666666667 0.72162921183647 15.999 > 73 116 O 0.33333333333333 0.66666666666667 0.72162921183647 15.999 > 73 117 O 0.66666666666667 0.66666666666667 0.72162921183647 15.999 > 73 118 O 0.00000000000000 0.16666666666667 0.52837078816353 15.999 > 82 119 O 0.33333333333333 0.16666666666667 0.52837078816353 15.999 > 82 120 O 0.66666666666667 0.16666666666667 0.52837078816353 15.999 > 82 121 O 0.00000000000000 0.50000000000000 0.52837078816353 15.999 > 82 122 O 0.33333333333333 0.50000000000000 0.52837078816353 15.999 > 82 123 O 0.66666666666667 0.50000000000000 0.52837078816353 15.999 > 82 124 O 0.00000000000000 0.83333333333333 0.52837078816353 15.999 > 82 125 O 0.33333333333333 0.83333333333333 0.52837078816353 15.999 > 82 126 O 0.66666666666667 0.83333333333333 0.52837078816353 15.999 > 82 127 O 0.00000000000000 0.16666666666667 0.97162921183647 15.999 > 91 128 O 0.33333333333333 0.16666666666667 0.97162921183647 15.999 > 91 129 O 0.66666666666667 0.16666666666667 0.97162921183647 15.999 > 91 130 O 0.00000000000000 0.50000000000000 0.97162921183647 15.999 > 91 131 O 0.33333333333333 0.50000000000000 0.97162921183647 15.999 > 91 132 O 0.66666666666667 0.50000000000000 0.97162921183647 15.999 > 91 133 O 0.00000000000000 0.83333333333333 0.97162921183647 15.999 > 91 134 O 0.33333333333333 0.83333333333333 0.97162921183647 15.999 > 91 135 O 0.66666666666667 0.83333333333333 0.97162921183647 15.999 > 91 136 O 0.16666666666667 0.16666666666667 0.77837078816353 15.999 > 100 137 O 0.50000000000000 0.16666666666667 0.77837078816353 15.999 > 100 138 O 0.83333333333333 0.16666666666667 0.77837078816353 15.999 > 100 139 O 0.16666666666667 0.50000000000000 0.77837078816353 15.999 > 100 140 O 0.50000000000000 0.50000000000000 0.77837078816353 15.999 > 100 141 O 0.83333333333333 0.50000000000000 0.77837078816353 15.999 > 100 142 O 0.16666666666667 0.83333333333333 0.77837078816353 15.999 > 100 143 O 0.50000000000000 0.83333333333333 0.77837078816353 15.999 > 100 144 O 0.83333333333333 0.83333333333333 0.77837078816353 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7678770 0.0000000 0.0000000 0.0000000 3.7678770 0.0000000 0.0000000 0.0000000 3.8312506 -------------------------- Born effective charges -------------------------- 1 Na 0.9823651 0.0000000 0.0000000 0.0000000 0.9823651 0.0000000 0.0000000 0.0000000 1.0801577 2 Na 0.9823651 0.0000000 0.0000000 0.0000000 0.9823651 0.0000000 0.0000000 0.0000000 1.0801577 3 Ho 3.7625122 0.0000000 0.0000000 0.0000000 3.7625122 0.0000000 0.0000000 0.0000000 3.6760563 4 Ho 3.7625122 0.0000000 0.0000000 0.0000000 3.7625122 0.0000000 0.0000000 0.0000000 3.6760563 5 O -1.4044782 0.0000000 0.0000000 0.0000000 -3.3403990 0.0000000 0.0000000 0.0000000 -2.3781070 6 O -1.4044782 0.0000000 0.0000000 0.0000000 -3.3403990 0.0000000 0.0000000 0.0000000 -2.3781070 7 O -3.3403990 0.0000000 0.0000000 0.0000000 -1.4044782 0.0000000 0.0000000 0.0000000 -2.3781070 8 O -3.3403990 0.0000000 0.0000000 0.0000000 -1.4044782 0.0000000 0.0000000 0.0000000 -2.3781070 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:37:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:37:49]------------------------- 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 -2.276578835000000 2.276578835000000 5.084689395000000 b 2.276578835000000 -2.276578835000000 5.084689395000000 c 2.276578835000000 2.276578835000000 -5.084689395000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 3 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 4 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 5 O 0.72162921183647 0.72162921183647 0.00000000000000 15.999 6 O 0.02837078816353 0.52837078816353 0.50000000000000 15.999 7 O 0.47162921183647 0.97162921183647 0.50000000000000 15.999 8 O 0.27837078816353 0.27837078816353 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.659473009999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.659473009999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.169378790000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 10 11 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 10 12 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 10 13 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 10 14 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 10 15 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 10 16 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 10 17 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 10 18 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 10 19 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 1 20 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 21 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 1 23 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 1 24 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 1 25 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 1 26 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 1 27 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 1 28 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 10 29 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 10 30 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 10 31 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 10 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 10 33 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 10 34 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 10 35 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 10 36 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 10 37 Ho 0.16666666666667 0.00000000000000 0.25000000000000 164.930 > 37 38 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 37 39 Ho 0.83333333333333 0.00000000000000 0.25000000000000 164.930 > 37 40 Ho 0.16666666666667 0.33333333333333 0.25000000000000 164.930 > 37 41 Ho 0.50000000000000 0.33333333333333 0.25000000000000 164.930 > 37 42 Ho 0.83333333333333 0.33333333333333 0.25000000000000 164.930 > 37 43 Ho 0.16666666666667 0.66666666666667 0.25000000000000 164.930 > 37 44 Ho 0.50000000000000 0.66666666666667 0.25000000000000 164.930 > 37 45 Ho 0.83333333333333 0.66666666666667 0.25000000000000 164.930 > 37 46 Ho 0.16666666666667 0.16666666666667 0.00000000000000 164.930 > 46 47 Ho 0.50000000000000 0.16666666666667 0.00000000000000 164.930 > 46 48 Ho 0.83333333333333 0.16666666666667 0.00000000000000 164.930 > 46 49 Ho 0.16666666666667 0.50000000000000 0.00000000000000 164.930 > 46 50 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 46 51 Ho 0.83333333333333 0.50000000000000 0.00000000000000 164.930 > 46 52 Ho 0.16666666666667 0.83333333333333 0.00000000000000 164.930 > 46 53 Ho 0.50000000000000 0.83333333333333 0.00000000000000 164.930 > 46 54 Ho 0.83333333333333 0.83333333333333 0.00000000000000 164.930 > 46 55 Ho 0.00000000000000 0.16666666666667 0.75000000000000 164.930 > 37 56 Ho 0.33333333333333 0.16666666666667 0.75000000000000 164.930 > 37 57 Ho 0.66666666666667 0.16666666666667 0.75000000000000 164.930 > 37 58 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 37 59 Ho 0.33333333333333 0.50000000000000 0.75000000000000 164.930 > 37 60 Ho 0.66666666666667 0.50000000000000 0.75000000000000 164.930 > 37 61 Ho 0.00000000000000 0.83333333333333 0.75000000000000 164.930 > 37 62 Ho 0.33333333333333 0.83333333333333 0.75000000000000 164.930 > 37 63 Ho 0.66666666666667 0.83333333333333 0.75000000000000 164.930 > 37 64 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 46 65 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 46 66 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 46 67 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 46 68 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 46 69 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 46 70 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 46 71 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 46 72 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 46 73 O 0.16666666666667 0.16666666666667 0.22162921183647 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.22162921183647 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.22162921183647 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.22162921183647 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.22162921183647 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.22162921183647 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.22162921183647 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.22162921183647 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.22162921183647 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.02837078816353 15.999 > 82 83 O 0.50000000000000 0.00000000000000 0.02837078816353 15.999 > 82 84 O 0.83333333333333 0.00000000000000 0.02837078816353 15.999 > 82 85 O 0.16666666666667 0.33333333333333 0.02837078816353 15.999 > 82 86 O 0.50000000000000 0.33333333333333 0.02837078816353 15.999 > 82 87 O 0.83333333333333 0.33333333333333 0.02837078816353 15.999 > 82 88 O 0.16666666666667 0.66666666666667 0.02837078816353 15.999 > 82 89 O 0.50000000000000 0.66666666666667 0.02837078816353 15.999 > 82 90 O 0.83333333333333 0.66666666666667 0.02837078816353 15.999 > 82 91 O 0.16666666666667 0.00000000000000 0.47162921183647 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.47162921183647 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.47162921183647 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.47162921183647 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.47162921183647 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.47162921183647 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.47162921183647 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.47162921183647 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.47162921183647 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.27837078816353 15.999 > 100 101 O 0.33333333333333 0.00000000000000 0.27837078816353 15.999 > 100 102 O 0.66666666666667 0.00000000000000 0.27837078816353 15.999 > 100 103 O 0.00000000000000 0.33333333333333 0.27837078816353 15.999 > 100 104 O 0.33333333333333 0.33333333333333 0.27837078816353 15.999 > 100 105 O 0.66666666666667 0.33333333333333 0.27837078816353 15.999 > 100 106 O 0.00000000000000 0.66666666666667 0.27837078816353 15.999 > 100 107 O 0.33333333333333 0.66666666666667 0.27837078816353 15.999 > 100 108 O 0.66666666666667 0.66666666666667 0.27837078816353 15.999 > 100 109 O 0.00000000000000 0.00000000000000 0.72162921183647 15.999 > 73 110 O 0.33333333333333 0.00000000000000 0.72162921183647 15.999 > 73 111 O 0.66666666666667 0.00000000000000 0.72162921183647 15.999 > 73 112 O 0.00000000000000 0.33333333333333 0.72162921183647 15.999 > 73 113 O 0.33333333333333 0.33333333333333 0.72162921183647 15.999 > 73 114 O 0.66666666666667 0.33333333333333 0.72162921183647 15.999 > 73 115 O 0.00000000000000 0.66666666666667 0.72162921183647 15.999 > 73 116 O 0.33333333333333 0.66666666666667 0.72162921183647 15.999 > 73 117 O 0.66666666666667 0.66666666666667 0.72162921183647 15.999 > 73 118 O 0.00000000000000 0.16666666666667 0.52837078816353 15.999 > 82 119 O 0.33333333333333 0.16666666666667 0.52837078816353 15.999 > 82 120 O 0.66666666666667 0.16666666666667 0.52837078816353 15.999 > 82 121 O 0.00000000000000 0.50000000000000 0.52837078816353 15.999 > 82 122 O 0.33333333333333 0.50000000000000 0.52837078816353 15.999 > 82 123 O 0.66666666666667 0.50000000000000 0.52837078816353 15.999 > 82 124 O 0.00000000000000 0.83333333333333 0.52837078816353 15.999 > 82 125 O 0.33333333333333 0.83333333333333 0.52837078816353 15.999 > 82 126 O 0.66666666666667 0.83333333333333 0.52837078816353 15.999 > 82 127 O 0.00000000000000 0.16666666666667 0.97162921183647 15.999 > 91 128 O 0.33333333333333 0.16666666666667 0.97162921183647 15.999 > 91 129 O 0.66666666666667 0.16666666666667 0.97162921183647 15.999 > 91 130 O 0.00000000000000 0.50000000000000 0.97162921183647 15.999 > 91 131 O 0.33333333333333 0.50000000000000 0.97162921183647 15.999 > 91 132 O 0.66666666666667 0.50000000000000 0.97162921183647 15.999 > 91 133 O 0.00000000000000 0.83333333333333 0.97162921183647 15.999 > 91 134 O 0.33333333333333 0.83333333333333 0.97162921183647 15.999 > 91 135 O 0.66666666666667 0.83333333333333 0.97162921183647 15.999 > 91 136 O 0.16666666666667 0.16666666666667 0.77837078816353 15.999 > 100 137 O 0.50000000000000 0.16666666666667 0.77837078816353 15.999 > 100 138 O 0.83333333333333 0.16666666666667 0.77837078816353 15.999 > 100 139 O 0.16666666666667 0.50000000000000 0.77837078816353 15.999 > 100 140 O 0.50000000000000 0.50000000000000 0.77837078816353 15.999 > 100 141 O 0.83333333333333 0.50000000000000 0.77837078816353 15.999 > 100 142 O 0.16666666666667 0.83333333333333 0.77837078816353 15.999 > 100 143 O 0.50000000000000 0.83333333333333 0.77837078816353 15.999 > 100 144 O 0.83333333333333 0.83333333333333 0.77837078816353 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7678770 0.0000000 0.0000000 0.0000000 3.7678770 0.0000000 0.0000000 0.0000000 3.8312506 -------------------------- Born effective charges -------------------------- 1 Na 0.9823651 0.0000000 0.0000000 0.0000000 0.9823651 0.0000000 0.0000000 0.0000000 1.0801577 2 Na 0.9823651 0.0000000 0.0000000 0.0000000 0.9823651 0.0000000 0.0000000 0.0000000 1.0801577 3 Ho 3.7625122 0.0000000 0.0000000 0.0000000 3.7625122 0.0000000 0.0000000 0.0000000 3.6760563 4 Ho 3.7625122 0.0000000 0.0000000 0.0000000 3.7625122 0.0000000 0.0000000 0.0000000 3.6760563 5 O -1.4044782 0.0000000 0.0000000 0.0000000 -3.3403990 0.0000000 0.0000000 0.0000000 -2.3781070 6 O -1.4044782 0.0000000 0.0000000 0.0000000 -3.3403990 0.0000000 0.0000000 0.0000000 -2.3781070 7 O -3.3403990 0.0000000 0.0000000 0.0000000 -1.4044782 0.0000000 0.0000000 0.0000000 -2.3781070 8 O -3.3403990 0.0000000 0.0000000 0.0000000 -1.4044782 0.0000000 0.0000000 0.0000000 -2.3781070 ---------------------------------------------------------------------------- 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: 0.88, Number of G-points: 297, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 3.427 ( -0.000 0.000 -0.000) 0.000 3.427 ( 0.000 0.000 -0.000) 0.000 3.513 ( 0.000 -0.000 -0.000) 0.000 5.986 ( -0.000 0.000 -0.000) 0.000 6.632 ( 0.000 -0.000 -0.000) 0.000 6.632 ( -0.000 0.000 0.000) 0.000 6.650 ( 0.000 -0.000 -0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 9.059 ( -0.000 0.000 0.000) 0.000 9.136 ( 0.000 0.000 0.000) 0.000 9.136 ( 0.000 -0.000 0.000) 0.000 10.718 ( 0.000 -0.000 0.000) 0.000 10.718 ( -0.000 0.000 0.000) 0.000 11.787 ( 0.000 0.000 -0.000) 0.000 11.787 ( 0.000 0.000 0.000) 0.000 12.001 ( 0.000 0.000 -0.000) 0.000 12.001 ( 0.000 0.000 -0.000) 0.000 12.415 ( -0.000 0.000 -0.000) 0.000 12.432 ( 0.000 0.000 0.000) 0.000 12.839 ( -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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 19.499 19.499 0.000) 27.575 0.872 ( 21.748 21.748 0.000) 30.756 1.646 ( 39.393 39.393 0.000) 55.709 2.300 ( -3.457 -3.457 -0.000) 4.890 3.540 ( 1.669 1.669 0.000) 2.360 3.552 ( 5.670 5.670 0.000) 8.018 3.648 ( 9.727 9.727 0.000) 13.757 5.905 ( -3.655 -3.655 -0.000) 5.169 6.799 ( 7.139 7.139 0.000) 10.097 6.875 ( 11.715 11.715 0.000) 16.568 6.896 ( 11.672 11.672 0.000) 16.506 7.261 ( -0.809 -0.809 -0.000) 1.145 9.078 ( 1.068 1.068 0.000) 1.510 9.263 ( 6.537 6.537 0.000) 9.245 10.697 ( -1.605 -1.605 -0.000) 2.270 10.725 ( 0.024 0.024 0.000) 0.034 11.485 ( -14.450 -14.450 -0.000) 20.436 11.636 ( -7.505 -7.505 -0.000) 10.613 11.661 ( -4.171 -4.171 -0.000) 5.898 12.032 ( 1.823 1.823 0.000) 2.579 12.369 ( -2.427 -2.427 -0.000) 3.432 12.606 ( 7.643 7.643 0.000) 10.809 13.578 ( 26.178 26.178 0.000) 37.021 16.842 ( -3.218 -3.218 -0.000) 4.552 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 11.728 11.728 0.000) 16.586 1.722 ( 20.304 20.304 0.000) 28.715 2.179 ( -1.769 -1.769 -0.000) 2.502 3.061 ( 30.306 30.306 0.000) 42.859 3.680 ( 5.565 5.565 0.000) 7.870 3.832 ( 7.976 7.976 0.000) 11.279 4.060 ( 9.324 9.324 0.000) 13.186 5.721 ( -5.312 -5.312 -0.000) 7.512 7.178 ( 11.349 11.349 0.000) 16.050 7.264 ( 1.853 1.853 0.000) 2.620 7.493 ( 16.937 16.937 0.000) 23.952 7.500 ( 18.057 18.057 0.000) 25.536 9.155 ( 2.911 2.911 0.000) 4.117 9.674 ( 13.968 13.968 0.000) 19.753 10.538 ( -6.708 -6.708 -0.000) 9.486 10.642 ( -4.452 -4.452 -0.000) 6.296 11.203 ( -13.703 -13.703 -0.000) 19.379 11.205 ( 1.557 1.557 0.000) 2.202 11.477 ( -4.819 -4.819 -0.000) 6.815 12.160 ( 4.443 4.443 0.000) 6.283 12.214 ( -5.323 -5.323 -0.000) 7.527 12.956 ( 8.882 8.882 0.000) 12.561 14.665 ( 27.293 27.293 0.000) 38.597 16.743 ( -0.643 -0.643 -0.000) 0.910 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 5.813 5.813 0.000) 8.220 2.095 ( 0.203 0.203 0.000) 0.287 2.548 ( 18.019 18.019 0.000) 25.483 3.957 ( 7.354 7.354 0.000) 10.400 3.977 ( 14.988 14.988 0.000) 21.196 4.178 ( 9.373 9.373 0.000) 13.256 4.320 ( 3.494 3.494 0.000) 4.942 5.504 ( -5.093 -5.093 -0.000) 7.203 7.485 ( 9.793 9.793 0.000) 13.850 7.677 ( 13.454 13.454 0.000) 19.027 8.157 ( 15.404 15.404 0.000) 21.784 8.171 ( 14.131 14.131 0.000) 19.984 9.299 ( 3.637 3.637 0.000) 5.143 10.156 ( -0.325 -0.325 -0.000) 0.459 10.186 ( -9.897 -9.897 -0.000) 13.997 10.496 ( -2.001 -2.001 -0.000) 2.830 10.749 ( 0.136 0.136 0.000) 0.193 11.276 ( -5.353 -5.353 -0.000) 7.570 11.479 ( 10.606 10.606 0.000) 14.999 11.970 ( -5.891 -5.891 -0.000) 8.331 12.351 ( 4.552 4.552 0.000) 6.437 13.233 ( 4.087 4.087 0.000) 5.779 15.705 ( 24.230 24.230 0.000) 34.266 16.844 ( 5.675 5.675 0.000) 8.026 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 2.952 2.952 0.000) 4.174 2.107 ( 0.383 0.383 0.000) 0.542 3.208 ( 14.621 14.621 0.000) 20.678 4.160 ( 1.499 1.499 0.000) 2.119 4.302 ( 2.789 2.789 0.000) 3.944 4.364 ( -0.608 -0.608 -0.000) 0.860 4.582 ( 10.783 10.783 0.000) 15.249 5.355 ( -2.170 -2.170 -0.000) 3.069 8.007 ( 14.912 14.912 0.000) 21.088 8.236 ( 14.141 14.141 0.000) 19.999 8.580 ( 6.325 6.325 0.000) 8.944 8.658 ( 8.939 8.939 0.000) 12.641 9.295 ( -6.176 -6.176 -0.000) 8.735 9.650 ( -15.235 -15.235 -0.000) 21.546 9.942 ( 0.793 0.793 0.000) 1.122 10.481 ( 1.037 1.037 0.000) 1.466 10.962 ( -1.801 -1.801 -0.000) 2.547 11.043 ( -6.302 -6.302 -0.000) 8.913 11.949 ( 7.253 7.253 0.000) 10.257 11.979 ( 13.719 13.719 0.000) 19.401 12.491 ( 2.203 2.203 0.000) 3.115 13.248 ( -3.320 -3.320 -0.000) 4.695 16.558 ( 18.049 18.049 0.000) 25.525 17.125 ( 6.953 6.953 0.000) 9.833 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 1.285 1.285 0.000) 1.817 2.114 ( -0.166 -0.166 -0.000) 0.235 3.710 ( 10.614 10.614 0.000) 15.010 4.053 ( -6.242 -6.242 -0.000) 8.828 4.325 ( -0.416 -0.416 -0.000) 0.588 4.327 ( -0.716 -0.716 -0.000) 1.013 5.002 ( 9.428 9.428 0.000) 13.333 5.269 ( -3.621 -3.621 -0.000) 5.120 8.554 ( 11.165 11.165 0.000) 15.790 8.721 ( 2.305 2.305 0.000) 3.260 8.742 ( 9.188 9.188 0.000) 12.994 8.817 ( -1.405 -1.405 -0.000) 1.987 8.964 ( -6.015 -6.015 -0.000) 8.507 9.170 ( -9.086 -9.086 -0.000) 12.850 10.187 ( 9.604 9.604 0.000) 13.582 10.578 ( 3.932 3.932 0.000) 5.561 10.629 ( -11.525 -11.525 -0.000) 16.299 10.787 ( -6.208 -6.208 -0.000) 8.779 12.316 ( 7.871 7.871 0.000) 11.131 12.505 ( -1.810 -1.810 -0.000) 2.560 12.526 ( 13.133 13.133 0.000) 18.573 12.986 ( -9.441 -9.441 -0.000) 13.351 17.112 ( 9.352 9.352 0.000) 13.226 17.291 ( 0.337 0.337 0.000) 0.476 ======================= Grid point 11 (7/126) ======================= q-point: (-0.19 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.000 -23.948 1.655) 24.005 1.397 ( 0.000 -26.456 -11.762) 28.952 2.175 ( 0.000 -25.252 -16.613) 30.227 2.670 ( 0.000 0.367 -24.137) 24.140 3.579 ( -0.000 -7.443 2.933) 8.000 3.650 ( 0.000 -12.221 -0.612) 12.236 3.868 ( 0.000 -17.939 1.465) 17.999 5.811 ( -0.000 4.182 4.523) 6.160 6.543 ( -0.000 -3.646 8.023) 8.813 6.936 ( 0.000 -4.855 -7.775) 9.166 7.141 ( 0.000 -24.320 6.581) 25.194 7.544 ( 0.000 -18.146 4.632) 18.728 9.117 ( -0.000 0.574 0.497) 0.759 9.216 ( 0.000 -1.768 -9.467) 9.630 10.564 ( -0.000 5.031 3.048) 5.882 10.884 ( 0.000 -7.798 -0.361) 7.807 11.080 ( -0.000 15.077 14.870) 21.176 11.375 ( -0.000 15.756 3.545) 16.150 11.614 ( -0.000 1.377 9.316) 9.417 12.046 ( 0.000 4.180 -8.308) 9.300 12.307 ( -0.000 3.141 -0.551) 3.189 12.673 ( -0.000 -10.812 5.261) 12.024 14.167 ( 0.000 -36.408 -9.840) 37.714 16.675 ( -0.000 -4.784 15.148) 15.885 ======================= Grid point 12 (8/126) ======================= q-point: (-0.19 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 16.761 -16.761 -7.775) 24.945 1.046 ( 16.067 -16.067 -15.994) 27.787 1.819 ( 30.892 -30.892 -19.693) 47.922 2.761 ( -11.554 11.554 -29.144) 33.412 3.518 ( 2.591 -2.591 2.682) 4.541 3.545 ( 5.471 -5.471 0.761) 7.774 3.641 ( 8.431 -8.431 0.381) 11.930 5.853 ( -2.996 2.996 5.420) 6.879 6.695 ( 11.951 -11.951 10.011) 19.643 6.723 ( 7.623 -7.623 9.238) 14.197 7.068 ( 11.049 -11.049 -9.258) 18.163 7.146 ( 4.998 -4.998 4.576) 8.420 9.162 ( 1.421 -1.421 -6.387) 6.696 9.269 ( 7.141 -7.141 -0.586) 10.115 10.694 ( -1.430 1.430 0.112) 2.026 10.702 ( -1.932 1.932 2.796) 3.909 11.302 ( -10.801 10.801 14.251) 20.890 11.523 ( -3.381 3.381 11.137) 12.121 11.617 ( -7.905 7.905 4.201) 11.942 12.079 ( -0.371 0.371 -2.829) 2.877 12.381 ( 2.152 -2.152 -1.975) 3.627 12.519 ( 7.846 -7.846 7.986) 13.671 13.758 ( 20.479 -20.479 -16.309) 33.238 16.557 ( 6.787 -6.787 20.564) 22.693 ======================= Grid point 14 (9/126) ======================= q-point: (-0.19 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 19.384 6.938 6.378) 21.553 1.900 ( 20.762 1.930 -4.694) 21.373 2.341 ( 2.077 -2.821 -16.703) 17.067 3.069 ( 9.936 19.898 -12.838) 25.680 3.794 ( 6.742 6.514 2.628) 9.736 4.015 ( 22.234 -0.936 0.038) 22.254 4.236 ( 17.689 -0.716 1.603) 17.776 5.698 ( -3.653 -3.266 1.181) 5.040 6.784 ( 1.070 16.339 6.072) 17.464 7.179 ( 6.494 11.369 -4.709) 13.914 7.675 ( 25.352 2.263 6.921) 26.377 7.915 ( 20.003 2.442 -2.095) 20.260 9.269 ( 4.754 2.118 -4.415) 6.825 9.395 ( 0.829 23.802 -1.583) 23.869 10.432 ( -8.767 -2.155 0.602) 9.048 10.644 ( -6.220 -11.522 11.370) 17.341 11.006 ( -17.759 -4.412 -0.006) 18.299 11.162 ( 7.089 5.558 1.583) 9.146 11.504 ( -0.999 -7.230 7.097) 10.180 12.010 ( -4.196 7.042 -3.381) 8.867 12.208 ( -7.876 0.190 -6.806) 10.411 12.930 ( 8.923 5.059 6.534) 12.161 15.009 ( 34.803 9.674 -4.976) 36.464 16.708 ( 1.908 -0.802 6.601) 6.918 ======================= Grid point 15 (10/126) ======================= q-point: (-0.19 -0.01 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 6.920 -2.327 -6.170) 9.559 2.270 ( 7.760 0.435 0.988) 7.835 2.533 ( 15.008 9.944 -4.878) 18.653 3.593 ( 1.721 19.161 -3.693) 19.589 4.067 ( 2.719 9.670 1.637) 10.177 4.328 ( 10.956 -0.958 4.761) 11.984 4.526 ( 13.896 -3.131 -3.667) 14.708 5.542 ( -3.020 -5.299 -1.808) 6.362 7.202 ( 2.377 22.569 2.220) 22.802 7.610 ( 8.496 16.041 -1.988) 18.261 8.215 ( 20.365 5.124 5.368) 21.675 8.390 ( 14.892 6.878 -3.875) 16.855 9.403 ( 5.551 1.212 -0.491) 5.703 10.035 ( 2.011 20.034 -2.764) 20.323 10.082 ( -14.485 -6.743 -0.659) 15.991 10.363 ( -8.812 -1.751 10.467) 13.794 10.590 ( -6.261 0.048 -0.290) 6.268 11.320 ( -2.212 -7.781 0.497) 8.104 11.458 ( 9.845 6.233 4.623) 12.536 12.015 ( -7.813 -1.244 -10.704) 13.310 12.158 ( -2.404 12.291 0.641) 12.540 13.161 ( 3.212 4.204 5.971) 7.978 15.858 ( 25.112 14.160 -2.673) 28.953 16.792 ( 2.585 5.023 2.733) 6.275 ======================= Grid point 16 (11/126) ======================= q-point: (-0.19 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -0.618 0.621 -4.084) 4.177 2.384 ( 7.947 -3.784 -14.086) 16.610 3.049 ( 10.776 12.824 11.346) 20.232 3.827 ( -4.018 5.899 11.073) 13.174 4.234 ( -3.706 8.927 -5.370) 11.057 4.507 ( 1.796 2.140 -3.795) 4.712 4.686 ( 9.067 2.104 -1.631) 9.450 5.392 ( -2.103 -4.010 -1.638) 4.815 7.737 ( 0.746 25.166 -1.108) 25.201 8.109 ( 6.510 17.254 0.005) 18.441 8.638 ( 7.918 5.746 0.726) 9.810 8.709 ( 6.285 4.872 -1.977) 8.194 9.465 ( -0.958 -4.520 3.403) 5.739 9.624 ( -10.191 -13.615 -1.595) 17.081 9.806 ( -5.650 -1.556 -2.188) 6.255 10.337 ( 2.079 -4.150 16.023) 16.681 11.008 ( 1.286 12.596 -11.467) 17.083 11.126 ( -2.989 -1.882 -2.409) 4.275 11.669 ( -1.286 11.007 6.089) 12.644 12.085 ( 8.276 9.948 -7.458) 14.936 12.339 ( -2.282 9.448 0.858) 9.757 13.185 ( -3.421 -1.774 4.363) 5.822 16.536 ( 11.818 15.961 -1.150) 19.894 16.976 ( -1.458 10.678 1.228) 10.847 ======================= Grid point 17 (12/126) ======================= q-point: (-0.19 -0.01 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( -3.036 2.964 -3.519) 5.513 2.438 ( 6.329 -5.008 -17.936) 19.668 3.418 ( 2.124 9.772 18.846) 21.335 3.763 ( -3.257 -1.708 18.171) 18.540 4.302 ( -6.061 8.158 -12.358) 16.001 4.468 ( -5.116 1.257 -10.393) 11.652 4.977 ( 5.164 7.973 3.056) 9.979 5.286 ( -1.814 -3.533 -2.038) 4.463 8.157 ( -5.774 21.889 -3.473) 22.903 8.400 ( -11.605 9.454 -2.568) 15.188 8.710 ( -4.795 10.842 2.258) 12.068 8.921 ( -1.876 4.032 0.126) 4.449 9.228 ( 4.847 -8.414 -2.305) 9.980 9.355 ( 7.224 -15.674 -3.076) 17.531 9.889 ( 2.295 5.608 12.547) 13.933 10.279 ( -0.725 -3.146 13.921) 14.290 10.910 ( -1.537 -3.504 -14.251) 14.756 11.061 ( -1.187 -5.015 -8.923) 10.304 12.042 ( -3.097 19.866 5.089) 20.740 12.365 ( -5.545 6.243 -3.218) 8.948 12.559 ( 10.818 9.699 1.703) 14.629 12.966 ( -7.783 -8.143 2.219) 11.481 16.936 ( -3.256 14.708 1.268) 15.118 17.101 ( -7.155 9.684 -1.353) 12.116 ======================= Grid point 22 (13/126) ======================= q-point: (-0.38 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -0.000 -15.401 6.789) 16.831 2.443 ( 0.000 -14.266 -7.694) 16.208 2.625 ( 0.000 7.013 -10.250) 12.420 3.425 ( 0.000 -11.154 -21.702) 24.401 3.766 ( -0.000 -4.287 3.566) 5.576 4.162 ( -0.000 -6.178 14.748) 15.990 4.705 ( 0.000 -19.664 -2.888) 19.875 5.706 ( -0.000 -3.207 1.299) 3.460 6.561 ( -0.000 -2.691 3.990) 4.813 7.230 ( 0.000 -3.142 -3.644) 4.811 8.001 ( 0.000 -23.794 7.072) 24.823 8.331 ( 0.000 -17.724 -4.288) 18.235 9.087 ( -0.000 0.303 0.449) 0.542 9.365 ( 0.000 0.151 -0.741) 0.756 10.240 ( -0.000 10.567 10.153) 14.654 10.280 ( -0.000 17.058 0.126) 17.059 10.948 ( 0.000 -0.291 -4.546) 4.556 11.289 ( 0.000 -11.351 0.774) 11.377 11.422 ( -0.000 0.438 5.111) 5.130 11.929 ( 0.000 8.391 -5.384) 9.970 12.122 ( -0.000 4.973 1.040) 5.081 12.901 ( -0.000 -4.711 3.715) 6.000 15.677 ( 0.000 -26.683 -6.351) 27.429 16.622 ( -0.000 -2.638 6.217) 6.754 ======================= Grid point 23 (14/126) ======================= q-point: (-0.38 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 7.859 -14.943 4.742) 17.537 2.088 ( -0.739 -16.040 -12.613) 20.418 2.749 ( -0.337 0.370 -20.611) 20.617 3.310 ( 11.900 -7.197 -10.058) 17.163 3.737 ( 8.366 -8.055 1.972) 11.780 3.946 ( 0.184 -14.747 7.632) 16.606 4.243 ( -0.500 -22.279 -2.558) 22.431 5.639 ( -2.015 -0.002 5.317) 5.686 6.647 ( 15.351 -4.729 7.367) 17.672 7.289 ( 10.971 -3.891 -6.292) 13.232 7.498 ( 1.980 -27.732 10.186) 29.610 7.983 ( 4.681 -20.177 -4.423) 21.180 9.354 ( 15.585 -2.555 -2.966) 16.069 9.465 ( 13.378 3.783 -6.221) 15.231 10.309 ( -6.024 2.101 12.224) 13.789 10.509 ( -6.637 12.128 0.132) 13.826 10.996 ( -3.986 11.317 0.796) 12.025 11.137 ( 4.567 -7.320 1.017) 8.687 11.343 ( -6.965 -1.910 8.481) 11.139 12.057 ( 0.579 2.779 0.173) 2.844 12.304 ( 6.372 5.864 -1.344) 8.763 12.804 ( 2.374 -8.310 3.864) 9.467 15.147 ( 8.568 -31.832 -8.832) 34.128 16.543 ( 1.304 -6.394 9.649) 11.648 ======================= Grid point 24 (15/126) ======================= q-point: (-0.38 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 11.510 -11.510 4.588) 16.913 1.885 ( 10.302 -10.302 -16.761) 22.207 2.715 ( 0.438 -0.438 -23.497) 23.505 3.547 ( 2.986 -2.986 9.059) 9.994 3.597 ( 21.233 -21.233 -14.476) 33.335 3.806 ( 9.457 -9.457 0.260) 13.377 3.961 ( 8.147 -8.147 2.771) 11.850 5.625 ( -1.621 1.621 6.832) 7.207 6.893 ( 11.488 -11.488 9.282) 18.711 7.095 ( 17.311 -17.311 11.036) 26.854 7.402 ( 6.967 -6.967 -5.937) 11.503 7.792 ( 15.661 -15.661 -5.887) 22.917 9.441 ( 1.645 -1.645 -12.221) 12.441 9.795 ( 16.026 -16.026 -5.796) 23.393 10.231 ( -6.808 6.808 14.579) 17.471 10.560 ( -6.131 6.131 -0.896) 8.716 11.068 ( -1.575 1.575 3.498) 4.147 11.181 ( -6.273 6.273 1.770) 9.046 11.189 ( -0.409 0.409 12.141) 12.155 12.069 ( 2.849 -2.849 7.258) 8.301 12.494 ( -1.927 1.927 -8.363) 8.796 12.691 ( 8.282 -8.282 8.549) 14.501 14.889 ( 22.419 -22.419 -10.708) 33.465 16.474 ( 5.631 -5.631 10.907) 13.505 ======================= Grid point 27 (16/126) ======================= q-point: (-0.38 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 6.925 6.635 6.118) 11.376 2.340 ( 0.514 -8.540 -1.997) 8.786 2.850 ( 4.775 10.768 -7.866) 14.165 3.544 ( 3.280 -3.895 -7.300) 8.901 3.945 ( 2.206 9.541 -6.291) 11.639 4.230 ( -0.292 3.393 14.291) 14.692 4.911 ( 6.502 -6.125 -2.055) 9.166 5.683 ( 0.715 -6.972 -1.050) 7.087 6.775 ( 0.593 17.508 0.944) 17.543 7.444 ( 2.748 14.236 -0.775) 14.519 8.423 ( 13.909 2.788 2.244) 14.362 8.590 ( 4.112 2.193 -2.506) 5.291 9.394 ( 1.793 1.279 0.969) 2.406 9.462 ( 0.693 32.431 -0.194) 32.439 9.905 ( -13.594 1.262 3.856) 14.187 10.049 ( -4.910 -4.113 0.278) 6.411 10.774 ( 0.826 -18.170 -0.017) 18.189 11.433 ( 1.033 -0.867 0.522) 1.446 11.489 ( 5.255 -1.472 1.967) 5.801 11.860 ( -3.339 9.737 -1.415) 10.391 12.057 ( -3.812 2.437 -4.699) 6.523 13.007 ( 1.098 3.893 3.779) 5.535 16.132 ( 12.178 5.517 -3.363) 13.786 16.660 ( -0.960 2.559 3.171) 4.186 ======================= Grid point 28 (17/126) ======================= q-point: ( 0.62 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( -8.451 0.507 -6.575) 10.719 2.517 ( 6.734 6.113 15.041) 17.576 3.091 ( 3.007 5.311 -11.155) 12.716 3.445 ( -3.633 -3.892 8.939) 10.404 4.121 ( -3.558 9.262 -9.467) 13.714 4.346 ( -3.624 10.151 5.784) 12.232 4.809 ( -2.726 -4.496 0.259) 5.264 5.517 ( -0.870 -6.947 -2.544) 7.449 7.196 ( -3.930 25.732 -1.413) 26.068 7.808 ( -0.690 17.702 1.623) 17.790 8.448 ( -17.963 4.819 -2.935) 18.829 8.698 ( -2.065 4.447 1.620) 5.163 9.348 ( 1.263 -1.425 0.008) 1.904 9.860 ( 0.263 3.203 -7.536) 8.193 9.914 ( 8.780 -7.978 2.793) 12.187 10.348 ( -5.329 24.820 6.568) 26.222 10.435 ( 9.402 -0.046 1.856) 9.584 11.327 ( -3.231 -4.502 -7.182) 9.071 11.446 ( -4.510 -2.804 4.483) 6.950 12.078 ( -1.078 10.734 -2.283) 11.027 12.177 ( 6.640 7.836 -1.530) 10.385 13.047 ( -3.539 1.584 1.554) 4.177 16.344 ( -7.536 10.734 1.727) 13.229 16.714 ( -2.956 7.279 -1.328) 7.968 ======================= Grid point 29 (18/126) ======================= q-point: ( 0.62 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( -8.222 5.319 -6.873) 11.963 2.686 ( -1.956 5.727 17.619) 18.629 3.196 ( 2.699 0.077 -16.410) 16.631 3.319 ( -3.700 -0.160 17.632) 18.017 4.210 ( -7.063 10.610 -9.582) 15.946 4.382 ( -8.931 6.362 -2.490) 11.245 4.723 ( -5.877 4.910 7.718) 10.873 5.428 ( 1.496 -2.881 -4.396) 5.464 7.605 ( -7.936 26.734 -3.350) 28.087 8.020 ( -14.072 9.518 -2.886) 17.232 8.125 ( -19.492 11.281 3.065) 22.729 8.647 ( -10.994 7.607 0.336) 13.373 9.478 ( 7.457 2.240 0.336) 7.794 9.797 ( 0.101 -9.087 -6.676) 11.276 9.978 ( 13.857 -10.445 3.595) 17.721 10.228 ( 8.262 -9.387 7.721) 14.697 11.070 ( -2.740 17.601 -1.117) 17.848 11.191 ( -3.586 -1.645 -7.776) 8.720 11.350 ( -9.151 12.185 3.351) 15.603 12.207 ( -4.950 7.864 -6.571) 11.381 12.486 ( 6.933 5.977 6.964) 11.502 12.934 ( -6.237 -1.284 -3.574) 7.302 16.328 ( -18.502 16.475 4.854) 25.245 16.798 ( -7.958 10.708 -4.883) 14.207 ======================= Grid point 33 (19/126) ======================= q-point: ( 0.43 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 0.000 7.774 -7.186) 10.587 2.504 ( -0.000 -3.169 4.089) 5.173 2.656 ( -0.000 6.801 3.189) 7.511 3.620 ( -0.000 8.169 21.696) 23.183 3.815 ( 0.000 0.558 -1.722) 1.810 4.200 ( 0.000 -2.024 -17.108) 17.227 4.982 ( -0.000 7.464 2.201) 7.782 5.764 ( -0.000 1.781 0.986) 2.036 6.586 ( 0.000 -0.229 -0.543) 0.589 7.285 ( -0.000 2.266 0.172) 2.272 8.394 ( -0.000 13.796 -2.276) 13.982 8.570 ( -0.000 4.251 2.650) 5.010 9.081 ( 0.000 -0.288 0.094) 0.303 9.408 ( -0.000 4.153 -0.547) 4.188 9.894 ( 0.000 -16.927 -4.765) 17.585 10.096 ( 0.000 -4.234 -0.515) 4.265 10.996 ( -0.000 3.647 1.415) 3.912 11.404 ( 0.000 -1.011 -1.723) 1.997 11.503 ( -0.000 7.950 -1.552) 8.101 11.768 ( -0.000 -6.053 3.104) 6.802 12.032 ( -0.000 -3.710 2.919) 4.721 12.960 ( 0.000 1.172 -3.430) 3.625 16.077 ( -0.000 12.342 3.650) 12.870 16.637 ( 0.000 -1.070 -3.452) 3.614 ======================= Grid point 34 (20/126) ======================= q-point: (-0.57 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 1.160 -9.663 -0.146) 9.733 2.473 ( -2.877 7.861 -9.887) 12.955 2.908 ( 12.043 1.053 2.480) 12.341 3.573 ( -8.482 -0.404 3.722) 9.271 3.954 ( 8.232 -1.484 12.035) 14.657 4.165 ( 6.866 -5.906 -13.750) 16.464 4.924 ( -5.930 -5.078 0.687) 7.838 5.666 ( -7.151 -2.583 2.707) 8.071 6.747 ( 17.838 -3.407 1.755) 18.245 7.475 ( 14.159 0.342 -2.239) 14.339 8.370 ( 2.790 -18.006 2.962) 18.460 8.632 ( 2.056 -1.337 -1.681) 2.973 9.386 ( -1.885 -2.839 -0.370) 3.428 9.463 ( 35.599 -0.345 -0.035) 35.601 9.804 ( 2.666 4.879 6.715) 8.717 10.080 ( -4.824 7.602 -4.040) 9.869 10.823 ( -18.859 3.685 -4.480) 19.731 11.405 ( -2.333 -3.901 2.322) 5.104 11.477 ( 0.718 -5.815 -0.956) 5.937 11.882 ( 7.042 4.244 -0.293) 8.227 12.044 ( 5.388 2.980 5.489) 8.249 12.991 ( 3.233 -2.485 -2.222) 4.644 16.183 ( 5.372 -7.589 -1.410) 9.405 16.618 ( 2.603 -2.913 0.740) 3.976 ======================= Grid point 35 (21/126) ======================= q-point: (-0.57 -0.03 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 2.638 -10.007 2.046) 10.549 2.570 ( 4.800 -2.027 -17.581) 18.337 3.125 ( 7.032 1.200 2.916) 7.706 3.379 ( -5.575 -3.180 -2.705) 6.965 4.012 ( 8.548 -7.116 11.435) 15.952 4.221 ( 9.848 -8.248 -4.496) 13.610 4.675 ( -0.232 -10.822 -4.200) 11.611 5.496 ( -4.043 -1.313 5.408) 6.878 7.077 ( 25.136 -7.460 3.486) 26.451 7.756 ( 15.574 -4.178 -4.362) 16.704 7.968 ( 5.266 -27.738 5.496) 28.763 8.514 ( 5.356 -14.340 -1.862) 15.420 9.440 ( 1.768 7.109 -0.826) 7.372 9.911 ( -3.604 3.035 8.210) 9.466 10.146 ( -1.420 11.605 -2.644) 11.987 10.252 ( 25.926 -2.763 -7.056) 27.011 10.635 ( -5.207 10.598 -1.629) 11.920 11.234 ( -2.633 -5.672 6.166) 8.782 11.313 ( -1.433 -8.253 -1.228) 8.466 12.049 ( 7.319 -2.542 6.633) 10.199 12.339 ( 8.416 8.679 -1.682) 12.206 12.942 ( 0.580 -6.675 0.013) 6.700 16.041 ( 11.835 -21.068 -5.930) 24.881 16.617 ( 6.910 -7.195 5.443) 11.364 ======================= Grid point 36 (22/126) ======================= q-point: (-0.57 -0.03 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 6.899 -6.899 2.501) 10.072 2.587 ( 7.037 -7.037 -19.703) 22.074 3.240 ( 3.178 -3.178 -21.139) 21.611 3.256 ( -2.022 2.022 21.185) 21.377 4.039 ( 9.874 -9.874 8.900) 16.559 4.214 ( 7.570 -7.570 3.647) 11.310 4.559 ( 9.874 -9.874 -11.171) 17.883 5.452 ( -0.779 0.779 6.972) 7.058 7.383 ( 17.854 -17.854 2.294) 25.354 7.593 ( 17.315 -17.315 9.625) 26.310 7.888 ( 10.542 -10.542 -7.950) 16.896 8.407 ( 12.185 -12.185 0.611) 17.243 9.596 ( -3.455 3.455 -6.205) 7.898 9.818 ( -3.285 3.285 7.273) 8.630 10.240 ( -11.351 11.351 -3.423) 16.414 10.396 ( -6.131 6.131 -4.284) 9.671 10.937 ( 13.573 -13.573 -4.354) 19.683 11.102 ( 3.639 -3.639 5.220) 7.331 11.199 ( 3.207 -3.207 4.154) 6.150 12.079 ( 7.284 -7.284 11.345) 15.324 12.585 ( -1.546 1.546 -9.166) 9.423 12.811 ( 4.728 -4.728 5.938) 8.943 15.928 ( 20.126 -20.126 -7.362) 29.399 16.610 ( 9.902 -9.902 7.271) 15.779 ======================= Grid point 40 (23/126) ======================= q-point: ( 0.43 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -15.051 6.619 -8.279) 18.409 2.320 ( -5.773 -6.666 9.038) 12.627 2.760 ( -2.664 7.285 14.430) 16.382 3.446 ( -6.250 3.305 9.645) 11.958 3.870 ( -5.275 9.175 1.161) 10.646 4.165 ( -7.042 0.659 -12.643) 14.486 4.665 ( -17.789 -3.394 3.041) 18.363 5.655 ( -1.503 -4.419 -1.260) 4.835 6.731 ( -3.470 16.009 -4.071) 16.879 7.372 ( -4.186 12.736 3.816) 13.939 8.024 ( -24.181 2.352 -6.842) 25.240 8.363 ( -16.877 3.242 4.037) 17.653 9.383 ( 0.515 1.603 0.849) 1.886 9.431 ( -1.609 31.703 0.767) 31.753 10.203 ( 10.484 -3.675 -12.524) 16.741 10.227 ( 13.937 -4.462 2.342) 14.820 10.813 ( 5.467 -11.762 3.938) 13.555 11.318 ( -9.532 2.059 -1.672) 9.894 11.395 ( -2.947 -3.391 -4.476) 6.342 11.966 ( 5.780 5.240 2.184) 8.102 12.171 ( 6.859 3.534 3.222) 8.362 12.943 ( -5.255 3.661 -4.952) 8.096 15.740 ( -25.957 6.367 5.942) 27.380 16.639 ( -3.097 1.985 -5.710) 6.792 ======================= Grid point 41 (24/126) ======================= q-point: ( 0.43 -0.03 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -13.032 10.423 -10.213) 19.565 2.108 ( -10.573 3.485 15.236) 18.869 2.750 ( -3.326 0.933 23.649) 23.900 3.549 ( -0.108 8.811 -7.474) 11.555 3.974 ( -8.756 14.656 3.845) 17.500 3.990 ( -12.383 5.720 -3.688) 14.130 4.248 ( -19.581 1.329 3.609) 19.955 5.591 ( 1.732 -2.655 -3.568) 4.772 7.034 ( -5.765 21.696 -6.348) 23.329 7.531 ( -7.248 11.987 4.926) 14.849 7.577 ( -26.149 6.579 -9.101) 28.458 8.138 ( -17.650 10.740 3.997) 21.044 9.443 ( 1.014 1.630 8.506) 8.720 9.992 ( -5.266 20.453 3.480) 21.405 10.181 ( -0.328 -0.316 -11.660) 11.669 10.381 ( 11.860 -7.104 1.525) 13.909 10.864 ( 13.873 -7.721 -0.578) 15.887 11.216 ( -6.136 3.533 -2.890) 7.648 11.229 ( -3.440 -3.282 -7.568) 8.937 12.124 ( -1.661 5.420 -4.689) 7.357 12.389 ( 7.179 1.488 9.039) 11.638 12.876 ( -8.859 4.766 -8.582) 13.223 15.404 ( -27.731 16.983 7.146) 33.294 16.602 ( -6.690 4.906 -7.413) 11.125 ======================= Grid point 44 (25/126) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 0.000 21.714 -9.710) 23.786 1.899 ( -0.000 23.313 7.831) 24.593 2.375 ( -0.000 2.280 16.362) 16.520 2.852 ( -0.000 10.908 15.278) 18.772 3.724 ( 0.000 6.547 -2.673) 7.072 4.027 ( -0.000 22.757 -0.186) 22.758 4.247 ( -0.000 19.677 -1.620) 19.744 5.734 ( 0.000 -3.196 -1.810) 3.673 6.601 ( 0.000 1.910 -4.654) 5.031 7.053 ( -0.000 6.601 4.219) 7.835 7.653 ( -0.000 25.809 -5.576) 26.405 7.904 ( -0.000 17.962 -0.798) 17.980 9.104 ( 0.000 -0.702 -0.234) 0.740 9.268 ( -0.000 3.815 5.243) 6.484 10.452 ( 0.000 -7.444 -0.793) 7.486 10.807 ( 0.000 -12.649 -12.980) 18.124 11.049 ( 0.000 -15.480 -0.301) 15.482 11.071 ( -0.000 10.674 0.025) 10.674 11.580 ( 0.000 -1.991 -7.921) 8.167 11.944 ( -0.000 -5.901 7.399) 9.464 12.198 ( -0.000 -6.897 4.615) 8.299 12.873 ( 0.000 8.778 -5.813) 10.528 14.912 ( -0.000 36.582 5.458) 36.987 16.722 ( 0.000 0.948 -7.770) 7.827 ======================= Grid point 45 (26/126) ======================= q-point: ( 0.24 -0.04 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 0.649 13.784 -5.645) 14.909 2.230 ( -1.352 10.983 -3.806) 11.702 2.441 ( 1.414 9.351 15.758) 18.379 3.212 ( 16.588 5.573 12.103) 21.276 3.897 ( 6.703 3.230 -2.073) 7.724 4.368 ( -2.194 11.440 -7.728) 13.979 4.601 ( -3.751 17.132 3.069) 17.805 5.647 ( -4.658 -1.246 1.486) 5.046 6.796 ( 16.573 0.171 -2.356) 16.740 7.318 ( 12.022 6.974 1.715) 14.003 8.142 ( 2.232 20.391 -4.873) 21.084 8.288 ( 3.230 16.912 3.311) 17.533 9.375 ( 1.502 4.661 0.018) 4.897 9.416 ( 29.497 1.762 0.676) 29.557 10.200 ( -4.499 -12.510 0.613) 13.308 10.430 ( -3.590 -19.170 -9.074) 21.510 10.767 ( -10.603 -2.133 0.493) 10.826 11.348 ( 4.437 10.455 -1.376) 11.441 11.480 ( -6.698 -1.472 -3.654) 7.771 11.912 ( 10.270 -5.166 2.645) 11.797 12.046 ( -1.012 -7.969 7.531) 11.011 13.064 ( 4.802 4.261 -5.660) 8.558 15.644 ( 7.175 27.588 3.551) 28.726 16.736 ( 0.993 0.697 -3.746) 3.938 ======================= Grid point 46 (27/126) ======================= q-point: ( 0.24 -0.04 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -4.100 0.103 0.713) 4.163 2.450 ( -2.251 9.601 7.612) 12.457 2.806 ( 10.539 11.648 -4.509) 16.343 3.607 ( 14.992 -0.386 2.445) 15.195 4.063 ( 8.170 -3.063 0.161) 8.727 4.469 ( 0.507 2.939 -5.369) 6.141 4.728 ( -5.045 6.563 3.739) 9.083 5.497 ( -6.480 -1.873 2.424) 7.167 7.230 ( 24.853 -0.300 -0.343) 24.857 7.758 ( 17.515 5.873 0.606) 18.484 8.532 ( 4.674 8.685 -1.002) 9.913 8.610 ( 4.546 7.089 2.058) 8.669 9.465 ( 2.130 -1.402 -4.589) 5.250 9.868 ( -6.355 -10.473 3.428) 12.721 9.882 ( -5.953 -6.895 1.421) 9.220 10.299 ( 31.586 3.464 -1.445) 31.808 10.573 ( -3.031 1.511 -8.402) 9.059 11.260 ( -8.847 -3.864 4.492) 10.648 11.596 ( 1.242 1.502 -6.318) 6.612 11.934 ( 4.468 1.627 10.827) 11.825 12.105 ( 13.499 -2.271 -0.161) 13.690 13.176 ( 2.602 -1.600 -4.467) 5.412 16.252 ( 11.976 13.386 1.835) 18.055 16.801 ( 6.324 -2.091 -1.921) 6.932 ======================= Grid point 47 (28/126) ======================= q-point: ( 0.24 -0.04 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 0.109 -2.700 -1.270) 2.986 2.537 ( -4.910 7.102 17.928) 19.898 3.204 ( 11.466 4.002 -16.374) 20.386 3.741 ( 4.352 -3.933 -12.524) 13.829 4.119 ( 9.608 -7.544 10.304) 15.982 4.453 ( 0.442 -6.361 6.257) 8.933 4.839 ( 4.922 5.500 -2.691) 7.856 5.353 ( -3.701 -1.954 2.608) 4.931 7.682 ( 25.265 -5.696 2.148) 25.988 8.160 ( 14.755 -2.387 0.130) 14.948 8.524 ( 7.563 -14.581 0.612) 16.437 8.822 ( 5.478 -1.469 -0.490) 5.692 9.341 ( -3.226 -1.358 -0.869) 3.607 9.662 ( -13.084 5.036 2.849) 14.306 9.803 ( 1.461 6.802 -0.647) 6.987 10.382 ( -8.025 1.976 -16.065) 18.066 11.001 ( -2.510 -0.925 13.946) 14.200 11.075 ( 8.925 -2.278 1.936) 9.413 11.601 ( 17.095 -4.863 -4.546) 18.345 12.192 ( 10.372 -3.052 4.854) 11.851 12.364 ( 10.174 8.614 -0.724) 13.351 13.084 ( -3.519 -6.566 -2.949) 8.012 16.631 ( 15.021 -2.945 -0.983) 15.338 16.881 ( 11.010 -7.503 0.923) 13.355 ======================= Grid point 48 (29/126) ======================= q-point: (-0.76 -0.04 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 2.716 -2.716 -1.782) 4.235 2.557 ( -5.563 5.563 20.222) 21.699 3.362 ( 6.824 -6.824 -20.259) 22.440 3.734 ( 0.874 -0.874 -18.755) 18.796 4.156 ( 8.678 -8.678 15.391) 19.684 4.352 ( 5.426 -5.426 10.242) 12.798 4.991 ( 3.537 -3.537 -7.804) 9.270 5.279 ( -1.115 1.115 6.074) 6.275 8.007 ( 14.481 -14.481 2.257) 20.603 8.067 ( 14.130 -14.130 6.009) 20.866 8.551 ( 12.081 -12.081 -8.581) 19.118 8.774 ( 8.133 -8.133 2.562) 11.784 9.453 ( -6.718 6.718 2.713) 9.880 9.470 ( -9.764 9.764 3.388) 14.218 9.977 ( -5.445 5.445 -13.555) 15.590 10.259 ( -0.886 0.886 -5.506) 5.647 10.938 ( -3.363 3.363 8.808) 10.010 11.060 ( -1.165 1.165 7.836) 8.007 11.867 ( 15.217 -15.217 -8.166) 23.017 12.215 ( 8.709 -8.709 8.101) 14.742 12.723 ( 0.117 -0.117 -6.169) 6.171 12.834 ( 0.360 -0.360 1.961) 2.026 16.742 ( 14.344 -14.344 -4.356) 20.748 16.924 ( 10.661 -10.661 4.525) 15.742 ======================= Grid point 53 (30/126) ======================= q-point: ( 0.24 -0.04 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -20.878 12.928 -1.554) 24.606 1.455 ( -22.803 5.894 10.526) 25.797 2.285 ( -8.313 4.439 14.483) 17.279 2.775 ( -15.644 15.694 22.449) 31.544 3.624 ( -9.454 1.372 -2.337) 9.835 3.678 ( -8.772 5.211 -0.120) 10.204 3.899 ( -15.814 3.584 -2.012) 16.340 5.779 ( 4.171 -2.923 -3.689) 6.289 6.751 ( -2.227 17.702 -9.728) 20.321 7.061 ( -8.235 10.382 4.749) 14.077 7.192 ( -18.687 5.417 -6.386) 20.478 7.503 ( -20.889 -1.169 1.407) 20.969 9.198 ( -2.454 2.067 6.823) 7.540 9.366 ( -2.593 17.120 2.589) 17.508 10.566 ( 6.323 -0.281 -3.866) 7.417 10.733 ( 0.810 -11.084 -4.610) 12.032 11.121 ( 4.551 1.679 -7.457) 8.896 11.345 ( 14.931 -3.034 -3.287) 15.587 11.523 ( 1.112 -8.067 -8.931) 12.087 12.069 ( 1.569 2.946 2.865) 4.399 12.341 ( 4.969 1.569 4.940) 7.180 12.724 ( -11.106 5.188 -6.923) 14.078 14.312 ( -33.225 14.419 8.629) 37.233 16.658 ( -3.417 -0.999 -12.210) 12.718 ======================= Grid point 55 (31/126) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -0.000 30.548 0.000) 30.548 0.655 ( -0.000 32.179 0.000) 32.179 1.155 ( -0.000 55.033 0.000) 55.033 2.340 ( 0.000 -3.755 -0.000) 3.755 3.479 ( -0.000 5.021 0.000) 5.021 3.529 ( -0.000 2.064 0.000) 2.064 3.558 ( -0.000 12.460 0.000) 12.460 5.947 ( 0.000 -3.649 -0.000) 3.649 6.638 ( -0.000 0.485 0.000) 0.485 6.700 ( -0.000 4.918 0.000) 4.918 6.800 ( -0.000 14.576 0.000) 14.576 7.382 ( -0.000 9.430 0.000) 9.430 9.068 ( -0.000 1.066 0.000) 1.066 9.132 ( 0.000 -0.392 -0.000) 0.392 10.680 ( 0.000 -3.557 -0.000) 3.557 10.759 ( -0.000 4.130 0.000) 4.130 11.655 ( 0.000 -9.700 -0.000) 9.700 11.682 ( 0.000 -22.298 -0.000) 22.298 11.776 ( 0.000 -1.077 -0.000) 1.077 11.981 ( 0.000 -1.915 -0.000) 1.915 12.379 ( 0.000 -3.680 -0.000) 3.680 12.531 ( -0.000 8.876 0.000) 8.876 13.292 ( -0.000 35.327 0.000) 35.327 16.900 ( 0.000 -1.814 -0.000) 1.814 ======================= Grid point 56 (32/126) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 5.394 23.799 0.000) 24.402 1.364 ( 14.139 25.987 0.000) 29.585 2.234 ( -2.974 -2.477 -0.000) 3.870 2.433 ( 27.921 34.648 0.000) 44.498 3.642 ( 0.121 10.438 0.000) 10.439 3.681 ( 6.507 7.141 0.000) 9.661 3.922 ( 4.244 16.363 0.000) 16.904 5.813 ( -3.679 -5.267 -0.000) 6.425 6.908 ( 22.072 -2.992 0.000) 22.274 6.947 ( 10.309 8.226 0.000) 13.189 7.258 ( 6.803 22.650 0.000) 23.649 7.509 ( -8.596 19.321 0.000) 21.147 9.119 ( 0.970 3.360 0.000) 3.497 9.344 ( 17.627 2.447 0.000) 17.796 10.592 ( -0.090 -6.591 -0.000) 6.591 10.784 ( -8.142 2.775 -0.000) 8.602 11.225 ( -2.637 -9.559 -0.000) 9.917 11.373 ( -3.725 -15.997 -0.000) 16.425 11.628 ( -9.358 -1.815 -0.000) 9.533 12.028 ( 7.900 -1.892 0.000) 8.124 12.275 ( -0.921 -6.553 -0.000) 6.617 12.801 ( 5.988 10.759 0.000) 12.313 14.225 ( 15.650 36.308 0.000) 39.537 16.796 ( -4.151 -1.517 -0.000) 4.420 ======================= Grid point 57 (33/126) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 1.536 13.445 0.000) 13.532 2.082 ( 4.783 9.685 0.000) 10.802 2.231 ( 9.522 12.390 0.000) 15.627 3.444 ( 28.443 7.874 0.000) 29.513 3.981 ( -1.125 22.974 0.000) 23.002 3.987 ( 9.325 7.203 0.000) 11.783 4.267 ( 1.594 10.761 0.000) 10.878 5.611 ( -5.323 -5.389 -0.000) 7.575 7.226 ( 16.838 -1.429 0.000) 16.899 7.392 ( 14.781 10.317 0.000) 18.026 7.892 ( 10.495 21.485 0.000) 23.912 7.945 ( 6.944 21.638 0.000) 22.725 9.245 ( 1.793 6.252 0.000) 6.503 9.896 ( 23.322 8.505 0.000) 24.825 10.348 ( -6.218 -11.912 -0.000) 13.437 10.585 ( -7.085 -1.369 -0.000) 7.216 10.865 ( -8.661 -19.329 -0.000) 21.181 11.305 ( 6.962 8.274 0.000) 10.813 11.402 ( -7.710 -3.463 -0.000) 8.452 12.070 ( -3.937 -8.677 -0.000) 9.529 12.200 ( 10.353 -0.187 0.000) 10.355 13.124 ( 6.325 7.193 0.000) 9.579 15.258 ( 19.424 30.642 0.000) 36.279 16.767 ( 1.574 2.548 0.000) 2.995 ======================= Grid point 58 (34/126) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 0.205 7.014 0.000) 7.017 2.116 ( -1.480 1.818 0.000) 2.344 2.899 ( 16.000 16.712 0.000) 23.137 3.948 ( 17.537 -1.330 0.000) 17.588 4.292 ( 8.698 0.445 0.000) 8.709 4.320 ( -2.955 11.487 0.000) 11.861 4.448 ( 1.224 10.268 0.000) 10.341 5.419 ( -4.258 -3.259 -0.000) 5.362 7.648 ( 20.080 6.547 0.000) 21.121 7.925 ( 16.559 11.236 0.000) 20.012 8.450 ( 6.865 13.071 0.000) 14.764 8.463 ( 9.627 13.913 0.000) 16.918 9.389 ( -2.470 5.203 0.000) 5.759 9.953 ( -13.731 -15.966 -0.000) 21.058 9.966 ( -3.655 -11.357 -0.000) 11.931 10.499 ( -2.840 2.188 0.000) 3.585 10.817 ( 16.544 3.130 0.000) 16.837 11.178 ( -6.259 -4.428 -0.000) 7.667 11.724 ( 11.650 13.576 0.000) 17.889 11.846 ( 1.410 -6.187 -0.000) 6.345 12.388 ( 8.213 -0.453 0.000) 8.226 13.274 ( 0.707 -0.057 0.000) 0.709 16.176 ( 19.144 21.701 0.000) 28.938 16.956 ( 8.699 4.494 0.000) 9.791 ======================= Grid point 59 (35/126) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( -0.096 3.581 0.000) 3.583 2.124 ( -0.970 1.165 0.000) 1.516 3.477 ( 12.714 12.244 0.000) 17.651 4.092 ( 3.924 -5.949 -0.000) 7.127 4.311 ( 2.300 -4.523 -0.000) 5.074 4.342 ( -2.703 -0.764 -0.000) 2.809 4.809 ( 9.169 11.231 0.000) 14.499 5.321 ( -2.064 -1.789 -0.000) 2.731 8.183 ( 21.602 1.734 0.000) 21.672 8.454 ( 16.276 5.807 0.000) 17.281 8.744 ( 0.295 10.982 0.000) 10.986 8.760 ( 5.503 -0.052 0.000) 5.504 9.219 ( -14.995 1.077 -0.000) 15.033 9.369 ( -11.334 -12.694 -0.000) 17.017 9.974 ( 11.069 2.150 0.000) 11.276 10.546 ( -0.259 5.703 0.000) 5.708 10.770 ( -4.479 -13.359 -0.000) 14.090 10.983 ( -10.733 -2.169 -0.000) 10.950 12.071 ( 16.624 4.118 0.000) 17.127 12.257 ( 13.244 13.234 0.000) 18.722 12.487 ( 3.997 -1.980 -0.000) 4.461 13.147 ( -6.377 -6.581 -0.000) 9.164 16.853 ( 15.707 10.474 0.000) 18.879 17.193 ( 8.735 -0.827 0.000) 8.774 ======================= Grid point 60 (36/126) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( -1.115 0.997 0.000) 1.496 2.117 ( -0.997 1.115 0.000) 1.496 3.893 ( -5.418 -7.530 -0.000) 9.276 3.893 ( 7.530 5.418 0.000) 9.276 4.289 ( 2.987 -3.048 0.000) 4.268 4.289 ( 3.048 -2.987 0.000) 4.268 5.165 ( -6.088 -6.380 -0.000) 8.818 5.165 ( 6.380 6.088 0.000) 8.818 8.514 ( 6.709 -17.697 -0.000) 18.926 8.514 ( 17.697 -6.709 0.000) 18.926 8.955 ( -0.075 -1.324 -0.000) 1.326 8.955 ( 1.324 0.075 0.000) 1.326 9.010 ( -10.661 7.648 0.000) 13.120 9.010 ( -7.648 10.661 0.000) 13.120 10.345 ( -3.476 -12.272 -0.000) 12.754 10.345 ( 12.272 3.476 0.000) 12.754 10.719 ( -7.575 0.699 0.000) 7.607 10.719 ( -0.699 7.575 0.000) 7.607 12.393 ( 0.755 -8.832 -0.000) 8.864 12.393 ( 8.832 -0.755 0.000) 8.864 12.784 ( -11.973 -10.445 -0.000) 15.889 12.784 ( 10.445 11.973 0.000) 15.889 17.199 ( 1.168 -8.954 -0.000) 9.030 17.199 ( 8.954 -1.168 0.000) 9.030 ======================= Grid point 67 (37/126) ======================= q-point: (-0.15 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 -18.170 -14.403) 23.186 0.878 ( 0.000 -23.810 -19.417) 30.724 1.434 ( 0.000 -42.371 -26.283) 49.861 2.963 ( 0.000 29.693 -29.597) 41.924 3.449 ( -0.000 -5.061 3.069) 5.919 3.510 ( 0.000 -4.656 1.023) 4.767 3.576 ( 0.000 -8.903 -0.988) 8.957 5.887 ( -0.000 3.099 6.182) 6.915 6.472 ( -0.000 -2.985 9.840) 10.283 6.720 ( -0.000 -17.553 10.347) 20.376 6.864 ( 0.000 -2.351 -9.765) 10.044 7.165 ( 0.000 -20.759 6.586) 21.778 9.126 ( -0.000 0.328 0.676) 0.751 9.178 ( 0.000 -2.553 -6.236) 6.738 10.666 ( -0.000 4.764 1.238) 4.923 10.765 ( 0.000 -4.051 -0.595) 4.094 11.406 ( -0.000 17.211 16.777) 24.035 11.635 ( -0.000 0.719 10.211) 10.236 11.669 ( -0.000 14.004 7.696) 15.979 12.109 ( 0.000 2.159 -8.872) 9.131 12.292 ( -0.000 -5.167 6.346) 8.183 12.455 ( -0.000 -10.805 5.883) 12.303 13.546 ( 0.000 -23.118 -21.399) 31.502 16.454 ( -0.000 -20.240 24.796) 32.008 ======================= Grid point 70 (38/126) ======================= q-point: (-0.15 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 12.236 3.213 -8.665) 15.334 2.070 ( 15.721 11.964 12.991) 23.644 2.301 ( 4.904 0.659 -19.568) 20.184 3.541 ( 4.123 24.519 -6.597) 25.723 3.944 ( 12.904 6.336 1.442) 14.448 4.017 ( 16.353 3.428 -0.947) 16.735 4.239 ( 12.674 1.343 1.846) 12.878 5.618 ( -4.315 -4.492 -0.176) 6.232 7.157 ( 2.083 18.838 5.728) 19.799 7.440 ( 8.049 13.346 -3.897) 16.065 7.761 ( 24.200 7.165 8.709) 26.699 8.044 ( 19.331 10.477 -5.450) 22.653 9.300 ( 4.236 1.668 -5.396) 7.060 9.923 ( 7.934 23.503 -2.687) 24.951 10.354 ( -11.535 -6.053 -0.461) 13.035 10.447 ( -2.395 -6.796 12.103) 14.086 10.869 ( -17.291 -8.317 -0.123) 19.188 11.272 ( 7.842 6.022 2.695) 10.248 11.356 ( -1.541 -6.315 4.668) 8.003 12.175 ( -3.620 4.064 -2.377) 5.939 12.192 ( -4.337 2.033 -5.845) 7.557 13.049 ( 7.762 6.282 7.291) 12.364 15.295 ( 29.904 18.732 -3.766) 35.487 16.721 ( 3.819 2.660 4.450) 6.439 ======================= Grid point 71 (39/126) ======================= q-point: (-0.15 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 3.813 2.320 -8.942) 9.994 2.246 ( 4.908 -1.689 -8.695) 10.127 2.792 ( 14.647 14.350 6.239) 21.433 3.885 ( -1.576 8.200 9.488) 12.638 4.260 ( 1.387 9.330 -2.954) 9.884 4.375 ( 10.135 6.350 -1.094) 12.010 4.490 ( 11.088 -0.148 -4.003) 11.790 5.446 ( -3.445 -4.212 -2.169) 5.858 7.654 ( 7.003 21.897 -0.471) 22.994 7.929 ( 10.835 15.620 -0.637) 19.021 8.344 ( 17.715 7.557 6.229) 20.242 8.550 ( 10.844 8.643 -4.193) 14.487 9.408 ( 3.704 -1.260 -1.841) 4.324 9.932 ( -15.415 -8.819 1.024) 17.789 9.989 ( -11.371 -11.554 -1.261) 16.260 10.317 ( -0.593 -2.321 13.284) 13.498 10.930 ( 6.475 19.388 -7.397) 21.738 11.190 ( -3.279 -5.376 -1.101) 6.392 11.600 ( 8.061 8.527 8.072) 14.243 12.022 ( -2.283 2.680 -12.601) 13.084 12.365 ( 0.193 7.897 2.200) 8.200 13.214 ( 0.628 0.947 5.849) 5.958 16.194 ( 21.411 18.773 -1.797) 28.532 16.937 ( 4.842 9.023 1.930) 10.421 ======================= Grid point 72 (40/126) ======================= q-point: (-0.15 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( -1.821 3.963 -8.198) 9.286 2.309 ( 6.265 -3.702 -14.281) 16.028 3.293 ( 9.347 11.342 14.564) 20.691 3.855 ( -4.951 -2.142 18.602) 19.368 4.395 ( -3.017 6.358 -9.241) 11.616 4.525 ( -0.045 0.024 -8.968) 8.969 4.814 ( 10.268 9.253 -0.513) 13.831 5.329 ( -2.174 -2.668 -0.691) 3.511 8.216 ( 1.570 22.425 -3.123) 22.696 8.440 ( 6.575 15.758 1.368) 17.130 8.739 ( 11.675 2.983 0.420) 12.057 8.791 ( 0.806 3.663 -2.621) 4.576 9.258 ( 0.155 -13.949 -4.003) 14.512 9.367 ( -13.146 -11.621 0.182) 17.547 9.869 ( 0.363 6.389 9.359) 11.337 10.276 ( 0.327 -2.926 16.338) 16.601 10.990 ( -5.358 -3.267 -11.256) 12.887 11.101 ( -2.530 -5.398 -10.510) 12.083 12.010 ( 6.149 17.664 5.175) 19.406 12.305 ( 10.120 11.514 -4.298) 15.920 12.473 ( -1.504 3.840 1.306) 4.325 13.105 ( -5.949 -6.100 4.007) 9.416 16.860 ( 10.112 15.538 -0.701) 18.552 17.185 ( -0.384 8.911 0.788) 8.954 ======================= Grid point 73 (41/126) ======================= q-point: (-0.15 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -3.958 3.958 -8.234) 9.956 2.336 ( 5.272 -5.272 -15.706) 17.385 3.576 ( -4.119 4.119 20.035) 20.864 3.702 ( 2.165 -2.165 18.576) 18.827 4.431 ( -4.531 4.531 -11.982) 13.587 4.497 ( -1.260 1.260 -11.055) 11.198 5.112 ( -2.728 2.728 2.773) 4.752 5.210 ( 2.140 -2.140 -2.022) 3.639 8.527 ( -12.043 12.043 -2.333) 17.191 8.582 ( -12.054 12.054 -5.450) 17.897 8.911 ( -5.210 5.210 3.727) 8.257 8.972 ( -0.927 0.927 -0.369) 1.362 9.013 ( 11.145 -11.145 -1.109) 15.800 9.063 ( 11.614 -11.614 -4.970) 17.159 10.005 ( -5.086 5.086 18.632) 19.972 10.214 ( 3.646 -3.646 15.286) 16.132 10.885 ( -1.401 1.401 -16.272) 16.392 10.980 ( 2.503 -2.503 -13.212) 13.678 12.322 ( -7.334 7.334 4.043) 11.132 12.435 ( -1.779 1.779 -1.169) 2.774 12.735 ( -0.640 0.640 3.790) 3.896 12.790 ( 1.962 -1.962 -0.091) 2.776 17.171 ( -6.464 6.464 1.343) 9.240 17.227 ( -3.615 3.615 -1.393) 5.299 ======================= Grid point 79 (42/126) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 0.000 -15.735 2.580) 15.945 2.101 ( 0.000 -19.461 -12.011) 22.869 2.751 ( 0.000 4.857 -17.049) 17.727 3.181 ( 0.000 -13.167 -18.859) 23.000 3.650 ( -0.000 -7.136 4.744) 8.569 3.948 ( -0.000 -14.846 8.624) 17.169 4.252 ( 0.000 -23.606 -2.267) 23.715 5.661 ( -0.000 -0.991 5.988) 6.069 6.483 ( -0.000 -4.993 6.941) 8.550 7.165 ( 0.000 -3.301 -6.784) 7.545 7.481 ( -0.000 -27.548 10.694) 29.551 7.940 ( 0.000 -20.284 -4.005) 20.676 9.093 ( -0.000 0.309 0.962) 1.010 9.407 ( 0.000 3.439 -8.334) 9.016 10.365 ( -0.000 2.589 9.846) 10.181 10.604 ( -0.000 13.835 3.895) 14.373 11.031 ( -0.000 9.172 1.249) 9.257 11.071 ( 0.000 -10.115 0.036) 10.115 11.428 ( -0.000 0.163 7.295) 7.297 12.084 ( 0.000 6.945 -6.538) 9.538 12.202 ( -0.000 2.036 6.787) 7.086 12.780 ( 0.000 -7.061 1.567) 7.232 15.062 ( 0.000 -33.327 -9.411) 34.630 16.533 ( -0.000 -6.346 10.718) 12.456 ======================= Grid point 80 (43/126) ======================= q-point: (-0.34 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 8.571 -10.356 -4.093) 14.052 1.736 ( 4.580 -18.017 -16.787) 25.048 2.701 ( 2.476 -9.017 -23.511) 25.303 3.153 ( 14.871 -7.160 -14.621) 22.050 3.544 ( 2.685 -9.909 5.363) 11.583 3.662 ( 3.300 -10.282 2.283) 11.037 3.861 ( 2.672 -15.406 1.187) 15.681 5.653 ( -1.097 1.211 9.582) 9.720 6.554 ( 16.313 -4.316 9.916) 19.572 6.950 ( 2.098 -26.201 11.529) 28.702 7.225 ( 9.977 -2.464 -7.009) 12.440 7.582 ( 4.904 -19.430 -5.810) 20.865 9.309 ( 15.172 -1.900 -3.178) 15.617 9.487 ( 7.058 -4.173 -10.180) 13.071 10.378 ( -5.105 7.327 13.551) 16.228 10.680 ( -7.882 4.052 0.473) 8.875 11.015 ( 5.005 -1.350 3.341) 6.167 11.230 ( -3.085 6.413 8.327) 10.954 11.349 ( -7.185 4.683 7.784) 11.582 12.061 ( -2.939 -2.208 6.663) 7.610 12.391 ( 10.091 2.805 0.031) 10.474 12.626 ( -0.050 -9.391 0.299) 9.396 14.544 ( 11.751 -26.621 -14.311) 32.428 16.389 ( 2.794 -8.916 14.121) 16.933 ======================= Grid point 84 (44/126) ======================= q-point: (-0.34 -0.06 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( -2.555 -2.497 -6.541) 7.453 2.337 ( 9.884 9.100 8.870) 16.099 2.992 ( 6.652 3.467 -15.681) 17.383 3.514 ( -2.829 0.292 10.243) 10.630 4.147 ( 0.892 10.614 -6.557) 12.508 4.348 ( 3.500 8.289 6.469) 11.081 4.788 ( 4.956 -5.214 -2.093) 7.492 5.535 ( -0.976 -7.053 -0.819) 7.167 7.219 ( 1.621 25.588 0.856) 25.653 7.777 ( 3.760 17.674 -1.341) 18.119 8.501 ( 14.170 4.855 2.213) 15.141 8.657 ( 4.015 4.405 -2.439) 6.440 9.382 ( -2.923 -0.355 3.297) 4.420 9.870 ( -6.016 -7.692 -0.621) 9.785 9.957 ( -8.962 3.603 -0.547) 9.675 10.258 ( 8.345 7.500 0.351) 11.226 10.456 ( -5.769 14.791 2.918) 16.143 11.350 ( 0.910 -5.593 -4.501) 7.237 11.469 ( 2.611 -0.748 6.642) 7.176 12.094 ( -0.286 11.149 -0.505) 11.164 12.132 ( -3.047 5.942 -6.204) 9.115 13.077 ( 0.601 2.386 4.376) 5.020 16.298 ( 11.553 11.113 -2.639) 16.246 16.754 ( -0.627 7.156 2.525) 7.615 ======================= Grid point 85 (45/126) ======================= q-point: ( 0.66 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -6.612 3.935 -9.332) 12.095 2.649 ( 5.463 5.588 11.008) 13.500 3.136 ( 3.787 0.642 -14.196) 14.706 3.405 ( -5.058 -1.067 18.945) 19.637 4.322 ( -4.033 10.248 -7.878) 13.541 4.528 ( -4.543 7.016 -0.997) 8.418 4.781 ( 0.088 2.514 2.811) 3.772 5.403 ( 0.601 -4.513 -1.931) 4.946 7.731 ( -4.178 26.922 -2.276) 27.339 8.146 ( -2.090 15.729 1.547) 15.943 8.556 ( -17.254 5.905 -2.598) 18.421 8.801 ( -2.477 5.559 1.695) 6.317 9.342 ( 3.890 0.511 -1.268) 4.123 9.703 ( 8.902 -12.221 0.055) 15.120 9.827 ( -0.240 -9.923 -4.380) 10.849 10.101 ( 4.189 -5.812 11.441) 13.499 11.109 ( -1.266 15.767 -1.251) 15.867 11.252 ( -2.207 -2.044 -10.818) 11.228 11.485 ( -4.221 15.286 6.433) 17.114 12.274 ( -1.734 8.864 -2.565) 9.390 12.346 ( 6.030 8.423 1.632) 10.487 13.037 ( -3.907 -2.652 0.576) 4.757 16.603 ( -7.182 14.792 1.751) 16.536 16.907 ( -3.225 11.535 -1.714) 12.100 ======================= Grid point 86 (46/126) ======================= q-point: ( 0.66 -0.06 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -7.022 7.022 -10.129) 14.185 2.759 ( -0.666 0.666 10.207) 10.251 3.177 ( 0.763 -0.763 -11.652) 11.702 3.337 ( -1.229 1.229 20.475) 20.548 4.401 ( -7.630 7.630 -8.906) 13.991 4.500 ( -6.166 6.166 -4.769) 9.939 4.837 ( -5.444 5.444 7.877) 11.014 5.372 ( 2.855 -2.855 -3.237) 5.175 8.066 ( -15.227 15.227 -3.217) 21.773 8.218 ( -13.766 13.766 -8.770) 21.352 8.371 ( -13.082 13.082 9.088) 20.613 8.797 ( -6.952 6.952 0.139) 9.832 9.521 ( 0.800 -0.800 -2.695) 2.923 9.559 ( 11.320 -11.320 -5.313) 16.868 9.741 ( 11.926 -11.926 8.652) 18.956 10.111 ( 3.671 -3.671 6.841) 8.588 11.159 ( -0.141 0.141 -11.134) 11.136 11.171 ( -0.217 0.217 -2.838) 2.855 11.726 ( -16.491 16.491 5.715) 24.012 12.341 ( -5.142 5.142 -4.663) 8.638 12.559 ( -0.702 0.702 10.300) 10.348 12.912 ( 0.158 -0.158 -6.204) 6.208 16.664 ( -15.947 15.947 3.500) 22.823 17.007 ( -9.088 9.088 -3.782) 13.397 ======================= Grid point 90 (47/126) ======================= q-point: (-0.53 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 0.000 -8.576 -4.795) 9.825 2.580 ( 0.000 9.161 -3.576) 9.834 2.707 ( 0.000 -1.706 -1.827) 2.499 3.743 ( -0.000 3.888 18.848) 19.245 3.789 ( 0.000 -3.096 0.793) 3.196 4.098 ( 0.000 -7.875 -16.069) 17.895 4.994 ( 0.000 -6.220 1.064) 6.310 5.751 ( -0.000 -3.381 2.280) 4.078 6.553 ( -0.000 -3.033 2.613) 4.004 7.318 ( 0.000 0.966 -2.946) 3.100 8.341 ( 0.000 -17.978 2.961) 18.220 8.615 ( 0.000 -1.047 -1.865) 2.138 9.075 ( -0.000 -0.279 0.657) 0.714 9.407 ( 0.000 -5.581 -0.639) 5.617 9.780 ( -0.000 7.913 6.945) 10.529 10.132 ( 0.000 7.541 -4.530) 8.797 11.065 ( 0.000 2.408 -5.134) 5.671 11.373 ( -0.000 -2.114 1.291) 2.477 11.473 ( 0.000 -8.496 1.471) 8.622 11.826 ( -0.000 9.378 -2.591) 9.729 11.982 ( -0.000 -1.200 7.740) 7.832 12.952 ( 0.000 -1.790 -2.516) 3.088 16.129 ( 0.000 -7.596 -1.212) 7.692 16.595 ( 0.000 -2.908 0.466) 2.945 ======================= Grid point 91 (48/126) ======================= q-point: (-0.53 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 1.534 -11.478 -4.601) 12.461 2.534 ( -1.663 -3.226 -12.261) 12.787 2.936 ( 10.867 3.249 -2.063) 11.529 3.527 ( -8.972 -4.275 0.462) 9.949 3.881 ( 4.899 -5.822 15.344) 17.127 4.010 ( 10.294 -9.167 -11.826) 18.162 4.713 ( -2.690 -15.828 -1.859) 16.162 5.585 ( -4.410 -5.152 5.754) 8.893 6.646 ( 16.674 -6.317 4.256) 18.332 7.461 ( 12.471 -1.589 -4.876) 13.484 7.889 ( 2.700 -27.978 6.397) 28.827 8.438 ( 2.336 -16.227 -3.350) 16.734 9.404 ( 2.598 4.619 -1.081) 5.409 9.444 ( 33.436 -0.605 -0.633) 33.448 9.975 ( -2.767 9.349 9.984) 13.955 10.299 ( -5.020 12.819 -4.861) 14.600 10.905 ( -13.472 4.335 -4.927) 14.985 11.286 ( -1.255 -7.764 1.779) 8.064 11.325 ( -0.189 -8.124 1.869) 8.338 11.948 ( 1.889 1.462 6.115) 6.565 12.162 ( 8.926 7.623 1.524) 11.837 12.917 ( 1.622 -4.747 -1.964) 5.387 15.864 ( 5.882 -22.751 -6.280) 24.324 16.526 ( 2.491 -6.896 5.542) 9.191 ======================= Grid point 92 (49/126) ======================= q-point: (-0.53 -0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 4.058 -8.063 -3.550) 9.699 2.445 ( 6.274 -9.470 -18.448) 21.665 3.149 ( 5.219 0.544 -10.471) 11.712 3.315 ( -3.298 -2.642 9.363) 10.272 3.845 ( 8.550 -9.392 9.980) 16.153 4.050 ( 9.980 -7.987 -1.800) 12.908 4.381 ( 6.433 -18.222 -9.622) 21.587 5.463 ( -0.573 -1.900 9.343) 9.551 6.919 ( 24.072 -8.060 5.212) 25.915 7.392 ( 6.277 -28.789 8.363) 30.629 7.659 ( 12.340 -5.456 -6.994) 15.197 8.193 ( 8.667 -16.817 -1.338) 18.966 9.602 ( 2.121 8.201 -6.702) 10.801 9.943 ( -7.557 0.877 5.090) 9.154 10.146 ( 31.645 -5.296 -5.471) 32.548 10.418 ( -6.856 10.902 -2.176) 13.061 10.847 ( -8.161 10.025 1.218) 12.984 11.084 ( -1.494 -9.703 6.144) 11.582 11.167 ( 1.344 -4.546 1.946) 5.125 11.955 ( 4.321 -6.783 13.027) 15.310 12.501 ( 8.588 7.143 -2.466) 11.440 12.789 ( -1.211 -8.441 -0.389) 8.536 15.571 ( 14.965 -24.291 -9.671) 30.126 16.437 ( 6.856 -10.081 9.191) 15.268 ======================= Grid point 97 (50/126) ======================= q-point: ( 0.47 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( -13.075 7.163 -12.363) 19.368 2.255 ( -3.557 1.052 13.805) 14.294 2.851 ( -6.640 2.658 20.013) 21.252 3.548 ( 0.574 5.048 -8.885) 10.235 4.092 ( -4.411 12.346 4.012) 13.711 4.216 ( -9.342 5.150 -6.384) 12.432 4.601 ( -13.944 -2.359 3.715) 14.621 5.558 ( 1.436 -4.777 -0.863) 5.062 7.146 ( -5.155 24.179 -3.345) 24.948 7.669 ( -6.640 15.608 3.932) 17.411 8.095 ( -24.325 4.731 -6.679) 25.665 8.462 ( -14.103 6.685 3.295) 15.951 9.419 ( 1.180 1.774 1.080) 2.389 10.087 ( 3.778 3.153 -1.835) 5.252 10.122 ( 4.087 3.476 3.700) 6.517 10.134 ( 6.470 5.231 -6.969) 10.853 10.609 ( 10.440 1.213 1.299) 10.590 11.302 ( -3.505 -4.932 -1.224) 6.173 11.360 ( -7.253 2.234 -5.103) 9.145 12.122 ( 1.537 8.899 -1.509) 9.156 12.239 ( 7.129 3.353 8.620) 11.678 13.019 ( -5.194 3.393 -7.091) 9.422 15.933 ( -23.767 12.952 4.821) 27.493 16.717 ( -4.255 6.144 -4.623) 8.788 ======================= Grid point 98 (51/126) ======================= q-point: ( 0.47 -0.07 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( -9.897 9.897 -13.026) 19.120 2.220 ( -6.580 6.580 17.049) 19.423 2.800 ( -4.189 4.189 22.480) 23.248 3.628 ( -0.289 0.289 -16.171) 16.176 4.150 ( -9.977 9.977 -2.603) 14.348 4.264 ( -7.399 7.399 -1.814) 10.619 4.337 ( -12.013 12.013 11.523) 20.528 5.535 ( 2.950 -2.950 -1.514) 4.438 7.430 ( -15.665 15.665 -2.306) 22.273 7.761 ( -10.811 10.811 4.850) 16.040 7.794 ( -16.834 16.834 -10.423) 25.989 8.384 ( -12.839 12.839 2.893) 18.387 9.459 ( -0.104 0.104 7.062) 7.064 10.007 ( 3.184 -3.184 -10.999) 11.885 10.197 ( 11.414 -11.414 1.133) 16.182 10.320 ( 4.055 -4.055 2.430) 6.229 10.857 ( -9.315 9.315 3.544) 13.642 11.198 ( 0.021 -0.021 -4.192) 4.192 11.307 ( -5.651 5.651 -6.009) 9.998 12.237 ( -4.981 4.981 -5.454) 8.909 12.364 ( 3.385 -3.385 12.921) 13.780 12.982 ( -5.285 5.285 -10.216) 12.658 15.805 ( -22.325 22.325 5.092) 31.980 16.735 ( -7.868 7.868 -5.299) 12.324 ======================= Grid point 101 (52/126) ======================= q-point: ( 0.28 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 0.000 17.106 -13.917) 22.052 2.311 ( -0.000 17.697 5.113) 18.421 2.401 ( -0.000 0.585 10.847) 10.863 3.028 ( -0.000 7.642 17.726) 19.303 3.825 ( 0.000 3.299 -2.224) 3.979 4.392 ( 0.000 11.806 -8.397) 14.487 4.645 ( -0.000 18.584 2.795) 18.793 5.700 ( -0.000 0.100 1.280) 1.283 6.615 ( 0.000 -0.540 -1.468) 1.564 7.187 ( -0.000 6.457 0.918) 6.522 8.122 ( -0.000 19.976 -4.766) 20.537 8.258 ( -0.000 17.018 2.932) 17.269 9.089 ( 0.000 -0.741 0.080) 0.745 9.362 ( -0.000 4.732 -0.224) 4.737 10.247 ( 0.000 -11.406 0.308) 11.410 10.471 ( 0.000 -22.215 -8.621) 23.829 10.895 ( -0.000 0.987 0.763) 1.248 11.298 ( -0.000 11.489 -0.235) 11.492 11.535 ( 0.000 -2.385 -6.139) 6.586 11.815 ( -0.000 -6.846 6.064) 9.146 12.054 ( -0.000 -7.201 5.678) 9.171 13.007 ( 0.000 4.407 -5.398) 6.969 15.572 ( -0.000 28.401 3.919) 28.671 16.730 ( 0.000 -0.149 -4.249) 4.252 ======================= Grid point 102 (53/126) ======================= q-point: ( 0.28 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( -6.860 0.158 -2.869) 7.437 2.445 ( 2.163 11.754 -6.878) 13.790 2.663 ( 4.363 10.321 6.941) 13.181 3.308 ( 12.699 4.076 14.178) 19.465 3.914 ( 6.091 -1.561 -0.966) 6.362 4.485 ( -1.435 0.804 -11.255) 11.374 4.846 ( -5.742 6.956 4.382) 10.028 5.638 ( -6.991 -0.411 2.819) 7.549 6.784 ( 18.359 -1.726 -0.135) 18.441 7.442 ( 12.880 5.211 -0.324) 13.898 8.458 ( 2.615 9.187 -1.396) 9.653 8.539 ( 2.392 7.166 2.397) 7.926 9.416 ( 11.890 0.733 -1.141) 11.967 9.455 ( 22.719 0.780 0.481) 22.737 9.963 ( -0.475 -21.708 -1.614) 21.773 10.066 ( -5.917 -1.292 -1.474) 6.233 10.821 ( -14.157 5.114 -3.976) 15.569 11.434 ( -6.714 -3.023 0.338) 7.371 11.536 ( 3.929 5.831 -2.509) 7.466 11.836 ( 11.948 -0.934 0.949) 12.022 11.906 ( -0.533 -5.448 8.737) 10.310 13.100 ( 4.181 -0.453 -4.421) 6.102 16.070 ( 6.134 14.270 2.521) 15.736 16.723 ( 1.912 -2.452 -2.667) 4.096 ======================= Grid point 103 (54/126) ======================= q-point: ( 0.28 -0.08 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( -3.832 -3.017 -5.460) 7.321 2.628 ( -3.712 7.861 12.972) 15.616 2.977 ( 10.637 4.818 -11.163) 16.155 3.583 ( 10.786 -1.474 0.762) 10.913 3.949 ( 7.030 -8.149 4.375) 11.618 4.438 ( 1.123 -5.660 -2.853) 6.437 4.809 ( -1.966 1.572 -0.019) 2.517 5.450 ( -6.203 -3.150 3.543) 7.807 7.170 ( 25.244 -5.736 1.023) 25.908 7.833 ( 17.176 1.430 -0.741) 17.252 8.399 ( 5.136 -19.085 1.730) 19.840 8.720 ( 4.381 -0.308 -0.658) 4.441 9.384 ( -1.703 -3.499 -3.440) 5.194 9.696 ( 2.977 0.308 8.110) 8.644 9.982 ( -11.464 9.913 -3.232) 15.497 10.369 ( 43.991 1.920 1.247) 44.051 10.619 ( -12.622 3.318 -12.819) 18.294 11.171 ( -8.788 -4.643 8.694) 13.205 11.528 ( -2.569 -6.251 -3.542) 7.630 11.975 ( 10.947 -2.244 7.010) 13.191 12.152 ( 10.688 8.692 0.315) 13.779 13.106 ( 1.116 -5.078 -3.292) 6.153 16.363 ( 11.381 -2.766 -0.291) 11.715 16.703 ( 6.271 -7.435 -0.078) 9.727 ======================= Grid point 104 (55/126) ======================= q-point: (-0.72 -0.08 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 0.455 -3.126 -7.174) 7.839 2.663 ( -5.158 5.549 20.527) 21.881 3.187 ( 10.055 -5.400 -18.624) 21.842 3.685 ( 4.222 -2.437 -16.340) 17.052 3.954 ( 11.120 -7.996 15.898) 20.984 4.285 ( 1.370 -9.728 7.043) 12.088 4.882 ( 6.209 -1.497 -8.043) 10.270 5.311 ( -1.967 -2.152 6.926) 7.515 7.539 ( 26.141 -7.962 2.857) 27.475 7.924 ( 5.845 -22.183 4.232) 23.327 8.252 ( 16.855 -9.715 -6.731) 20.586 8.633 ( 6.075 -14.031 1.532) 15.366 9.469 ( 0.724 10.784 0.888) 10.844 9.709 ( -8.799 0.850 2.493) 9.184 10.052 ( -4.223 15.338 -3.353) 16.258 10.406 ( -12.749 0.697 -9.396) 15.853 11.004 ( -2.800 0.887 7.806) 8.340 11.034 ( 11.278 -1.290 3.631) 11.918 11.468 ( 17.867 -9.234 -7.121) 21.335 12.037 ( 8.947 -11.182 9.877) 17.396 12.566 ( 10.338 9.750 -2.026) 14.354 12.930 ( -4.622 -8.713 -1.784) 10.023 16.432 ( 15.456 -15.326 -5.514) 22.454 16.694 ( 11.301 -11.142 5.487) 16.792 ======================= Grid point 110 (56/126) ======================= q-point: ( 0.28 -0.08 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -11.195 11.195 10.603) 19.055 1.702 ( -18.696 18.696 -6.637) 27.260 2.285 ( 1.461 -1.461 16.047) 16.179 3.263 ( -26.320 26.320 16.768) 40.825 3.657 ( -4.955 4.955 -2.733) 7.522 3.826 ( -8.163 8.163 -0.673) 11.563 4.024 ( -8.845 8.845 -3.177) 12.907 5.705 ( 4.253 -4.253 -1.911) 6.311 7.076 ( -9.297 9.297 -8.424) 15.615 7.307 ( -17.434 17.434 -10.320) 26.729 7.310 ( -5.852 5.852 3.522) 8.994 7.658 ( -17.061 17.061 7.559) 25.285 9.237 ( -2.301 2.301 7.867) 8.513 9.706 ( -14.392 14.392 3.143) 20.594 10.515 ( 5.786 -5.786 -12.132) 14.634 10.544 ( 6.598 -6.598 0.633) 9.352 11.142 ( 1.338 -1.338 -4.012) 4.436 11.207 ( 8.817 -8.817 -0.778) 12.494 11.395 ( 3.143 -3.143 -7.999) 9.152 12.143 ( -3.502 3.502 -1.718) 5.243 12.316 ( 4.310 -4.310 8.727) 10.644 12.873 ( -9.020 9.020 -7.968) 15.040 14.723 ( -25.882 25.882 5.886) 37.073 16.662 ( -1.698 1.698 -7.599) 7.969 ======================= Grid point 112 (57/126) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -0.000 29.079 0.000) 29.079 1.273 ( -0.000 29.412 0.000) 29.412 2.121 ( -0.000 39.244 0.000) 39.244 2.269 ( 0.000 -2.726 -0.000) 2.726 3.609 ( -0.000 7.355 0.000) 7.355 3.644 ( -0.000 11.278 0.000) 11.278 3.882 ( -0.000 18.866 0.000) 18.866 5.854 ( 0.000 -5.295 -0.000) 5.295 6.648 ( -0.000 0.440 0.000) 0.440 6.835 ( -0.000 8.161 0.000) 8.161 7.194 ( -0.000 23.701 0.000) 23.701 7.628 ( -0.000 14.437 0.000) 14.437 9.110 ( -0.000 3.442 0.000) 3.442 9.121 ( 0.000 -0.690 -0.000) 0.690 10.588 ( 0.000 -5.426 -0.000) 5.426 10.881 ( -0.000 7.944 0.000) 7.944 11.265 ( 0.000 -18.609 -0.000) 18.609 11.403 ( 0.000 -15.315 -0.000) 15.315 11.745 ( 0.000 -2.037 -0.000) 2.037 11.925 ( 0.000 -3.730 -0.000) 3.730 12.275 ( 0.000 -6.472 -0.000) 6.472 12.738 ( -0.000 10.893 0.000) 10.893 14.066 ( -0.000 40.453 0.000) 40.453 16.853 ( 0.000 -2.615 -0.000) 2.615 ======================= Grid point 113 (58/126) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( -2.759 20.929 0.000) 21.110 1.872 ( 10.124 24.194 0.000) 26.227 2.218 ( -2.464 1.163 0.000) 2.725 2.907 ( 22.839 13.247 0.000) 26.403 3.822 ( 6.607 6.448 0.000) 9.232 4.006 ( -1.184 24.179 0.000) 24.208 4.260 ( -0.625 16.741 0.000) 16.753 5.706 ( -3.868 -5.109 -0.000) 6.408 6.854 ( 17.746 -2.149 0.000) 17.876 7.124 ( 10.736 9.188 0.000) 14.131 7.744 ( 4.600 24.784 0.000) 25.207 7.900 ( -1.294 18.831 0.000) 18.876 9.222 ( 0.704 6.948 0.000) 6.984 9.381 ( 24.124 1.455 0.000) 24.167 10.433 ( -2.459 -10.096 -0.000) 10.391 10.777 ( -11.569 -2.470 -0.000) 11.830 11.000 ( -4.252 -21.415 -0.000) 21.833 11.185 ( 5.799 5.489 0.000) 7.985 11.583 ( -9.339 -2.694 -0.000) 9.720 11.968 ( 11.358 -3.912 0.000) 12.013 12.123 ( -1.357 -8.276 -0.000) 8.387 13.000 ( 5.461 8.537 0.000) 10.134 14.959 ( 10.168 35.846 0.000) 37.260 16.778 ( -1.951 -0.394 -0.000) 1.991 ======================= Grid point 114 (59/126) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -4.414 11.267 0.000) 12.101 2.168 ( -3.490 3.186 0.000) 4.725 2.588 ( 14.512 18.541 0.000) 23.544 3.526 ( 23.573 1.996 0.000) 23.658 4.094 ( 10.015 2.781 0.000) 10.394 4.387 ( -3.524 14.797 0.000) 15.211 4.478 ( -3.497 10.370 0.000) 10.944 5.519 ( -5.510 -3.577 -0.000) 6.569 7.226 ( 21.715 0.947 0.000) 21.736 7.591 ( 16.454 9.351 0.000) 18.926 8.298 ( 6.582 17.991 0.000) 19.158 8.321 ( 5.517 15.906 0.000) 16.835 9.399 ( 0.846 8.480 0.000) 8.522 10.007 ( 19.279 1.022 0.000) 19.306 10.076 ( -6.506 -14.232 -0.000) 15.648 10.469 ( 5.463 -18.025 -0.000) 18.835 10.598 ( -7.214 2.720 -0.000) 7.710 11.323 ( -8.835 -4.764 -0.000) 10.037 11.516 ( 9.115 12.269 0.000) 15.285 11.885 ( -3.839 -9.488 -0.000) 10.235 12.167 ( 13.551 -2.765 0.000) 13.830 13.223 ( 4.215 2.464 0.000) 4.882 15.831 ( 14.659 25.512 0.000) 29.424 16.819 ( 4.497 2.020 0.000) 4.930 ======================= Grid point 115 (60/126) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( -2.941 5.877 0.000) 6.572 2.159 ( -2.698 2.283 0.000) 3.534 3.206 ( 14.149 13.960 0.000) 19.877 3.896 ( 14.815 -4.215 0.000) 15.403 4.231 ( 5.897 -5.968 -0.000) 8.390 4.430 ( -5.306 0.066 -0.000) 5.307 4.671 ( 3.754 11.147 0.000) 11.762 5.372 ( -3.493 -1.807 -0.000) 3.933 7.724 ( 24.096 0.380 0.000) 24.099 8.110 ( 17.892 6.654 0.000) 19.089 8.644 ( 5.711 2.065 0.000) 6.073 8.688 ( 4.660 10.787 0.000) 11.751 9.502 ( -11.230 6.309 0.000) 12.881 9.610 ( -11.911 -17.036 -0.000) 20.787 9.783 ( 5.764 -5.230 -0.000) 7.783 10.581 ( -3.251 5.934 0.000) 6.766 10.810 ( 5.142 -4.013 -0.000) 6.522 11.105 ( -0.346 -2.891 -0.000) 2.911 11.735 ( 11.441 -4.871 0.000) 12.435 12.002 ( 12.293 13.351 0.000) 18.149 12.348 ( 9.765 -2.942 0.000) 10.199 13.231 ( -1.911 -4.110 -0.000) 4.533 16.524 ( 16.266 12.234 0.000) 20.354 16.988 ( 10.373 -1.882 0.000) 10.542 ======================= Grid point 116 (61/126) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( -1.854 2.931 0.000) 3.468 2.151 ( -1.992 1.589 0.000) 2.548 3.689 ( 11.096 8.569 0.000) 14.020 3.947 ( 3.204 -8.355 -0.000) 8.948 4.194 ( 5.774 -6.606 -0.000) 8.774 4.268 ( -1.925 -6.342 -0.000) 6.628 5.010 ( 8.067 8.526 0.000) 11.737 5.262 ( -3.505 -4.429 -0.000) 5.648 8.121 ( 21.512 -5.991 0.000) 22.331 8.371 ( 8.190 -13.858 -0.000) 16.097 8.736 ( 12.152 -0.842 0.000) 12.182 8.920 ( 3.646 -0.916 0.000) 3.759 9.206 ( -8.740 2.262 -0.000) 9.028 9.325 ( -16.416 7.018 -0.000) 17.853 10.041 ( 14.444 5.463 0.000) 15.442 10.487 ( -8.287 -14.426 -0.000) 16.637 10.704 ( -0.155 9.711 0.000) 9.712 10.940 ( -10.867 -2.006 -0.000) 11.050 12.103 ( 19.974 -0.918 0.000) 19.995 12.321 ( 6.942 -8.405 -0.000) 10.901 12.578 ( 10.079 11.868 0.000) 15.570 12.993 ( -8.602 -8.735 -0.000) 12.259 16.950 ( 14.873 -0.909 0.000) 14.900 17.086 ( 9.499 -9.585 -0.000) 13.495 ======================= Grid point 123 (62/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.000 -0.000 -29.270) 29.270 0.588 ( 0.000 -0.000 -29.270) 29.270 0.846 ( 0.000 -0.000 -42.597) 42.597 3.396 ( -0.000 0.000 3.110) 3.110 3.396 ( -0.000 0.000 3.110) 3.110 3.521 ( 0.000 -0.000 -0.657) 0.657 3.649 ( -0.000 0.000 3.432) 3.432 5.922 ( -0.000 0.000 6.691) 6.691 6.440 ( -0.000 0.000 10.241) 10.241 6.440 ( -0.000 0.000 10.241) 10.241 6.841 ( 0.000 -0.000 -10.236) 10.236 6.841 ( 0.000 -0.000 -10.236) 10.236 9.129 ( -0.000 0.000 0.740) 0.740 9.129 ( -0.000 0.000 0.740) 0.740 10.725 ( 0.000 -0.000 -0.677) 0.677 10.725 ( 0.000 -0.000 -0.677) 0.677 11.642 ( -0.000 0.000 10.521) 10.521 11.642 ( -0.000 0.000 10.521) 10.521 11.912 ( -0.000 0.000 32.545) 32.545 12.131 ( 0.000 -0.000 -9.065) 9.065 12.131 ( 0.000 -0.000 -9.065) 9.065 12.323 ( -0.000 0.000 10.890) 10.890 13.312 ( 0.000 -0.000 -29.945) 29.945 16.026 ( -0.000 0.000 3.833) 3.833 ======================= Grid point 126 (63/126) ======================= q-point: (-0.10 -0.10 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 6.029 6.029 -10.414) 13.458 2.192 ( 1.664 1.664 -1.320) 2.698 2.483 ( 15.320 15.320 -2.353) 21.793 3.875 ( 4.626 4.626 8.517) 10.739 4.096 ( 13.812 13.812 -9.797) 21.853 4.183 ( 9.800 9.800 -0.813) 13.883 4.298 ( 5.254 5.254 1.743) 7.631 5.527 ( -4.459 -4.459 -1.624) 6.511 7.469 ( 11.901 11.901 1.562) 16.902 7.696 ( 12.369 12.369 -1.953) 17.601 7.992 ( 15.899 15.899 9.506) 24.412 8.298 ( 13.726 13.726 -5.673) 20.224 9.342 ( 2.681 2.681 -4.327) 5.753 10.151 ( -1.293 -1.293 1.817) 2.578 10.186 ( -10.431 -10.431 -0.161) 14.753 10.374 ( -3.547 -3.547 8.467) 9.841 10.793 ( 3.948 3.948 -3.123) 6.397 11.259 ( -3.818 -3.818 1.894) 5.722 11.419 ( 8.727 8.727 5.054) 13.336 12.108 ( -4.828 -4.828 -11.875) 13.698 12.319 ( 4.602 4.602 3.019) 7.175 13.161 ( 4.520 4.520 6.997) 9.477 15.730 ( 23.744 23.744 -2.563) 33.677 16.816 ( 6.300 6.300 2.859) 9.357 ======================= Grid point 127 (64/126) ======================= q-point: (-0.10 -0.10 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 3.261 3.261 -11.499) 12.390 2.227 ( 0.725 0.725 -9.974) 10.027 3.069 ( 12.872 12.872 10.687) 21.109 3.930 ( -1.904 -1.904 17.320) 17.528 4.406 ( 3.269 3.269 -8.059) 9.291 4.477 ( 3.226 3.226 -5.803) 7.382 4.597 ( 10.680 10.680 -1.674) 15.196 5.376 ( -2.807 -2.807 -1.783) 4.352 8.041 ( 15.558 15.558 -3.333) 22.253 8.225 ( 13.568 13.568 1.006) 19.214 8.512 ( 9.478 9.478 5.244) 14.393 8.712 ( 6.941 6.941 -3.535) 10.433 9.337 ( -5.474 -5.474 -4.281) 8.846 9.656 ( -15.348 -15.348 -0.454) 21.711 9.876 ( -1.830 -1.830 6.001) 6.536 10.284 ( -1.099 -1.099 14.040) 14.126 11.090 ( -4.418 -4.418 -4.134) 7.492 11.130 ( 1.356 1.356 -11.333) 11.494 11.815 ( 12.026 12.026 7.647) 18.648 12.127 ( 7.380 7.380 -9.399) 14.046 12.468 ( 2.490 2.490 2.197) 4.151 13.195 ( -2.857 -2.857 5.173) 6.563 16.570 ( 17.821 17.821 -1.213) 25.232 17.111 ( 7.196 7.196 1.400) 10.272 ======================= Grid point 128 (65/126) ======================= q-point: (-0.10 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 1.450 1.450 -12.304) 12.474 2.244 ( -0.055 -0.055 -11.981) 11.981 3.495 ( 8.583 8.583 17.156) 21.016 3.772 ( -5.531 -5.531 20.048) 21.520 4.470 ( 1.020 1.020 -10.387) 10.487 4.516 ( -0.852 -0.852 -10.855) 10.922 5.006 ( 9.084 9.084 -0.387) 12.853 5.267 ( -3.848 -3.848 0.202) 5.445 8.593 ( 10.705 10.705 -3.800) 15.609 8.726 ( 10.585 10.585 1.672) 15.063 8.749 ( 3.495 3.495 -2.458) 5.519 8.840 ( -0.818 -0.818 -2.102) 2.399 9.008 ( -7.392 -7.392 -4.544) 11.399 9.156 ( -9.779 -9.779 1.307) 13.891 10.004 ( 5.695 5.695 14.489) 16.577 10.205 ( -3.458 -3.458 18.505) 19.140 10.943 ( -2.193 -2.193 -11.738) 12.141 10.983 ( -4.323 -4.323 -16.677) 17.762 12.285 ( 9.090 9.090 2.989) 13.198 12.491 ( -1.753 -1.753 1.385) 2.840 12.533 ( 11.255 11.255 -0.928) 15.944 12.952 ( -8.894 -8.894 3.226) 12.985 17.116 ( 9.159 9.159 -0.414) 12.960 17.286 ( 0.570 0.570 0.454) 0.925 ======================= Grid point 134 (66/126) ======================= q-point: (-0.29 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.000 -10.119 -8.063) 12.939 1.690 ( 0.000 -20.948 -16.915) 26.925 2.641 ( 0.000 -22.697 -26.878) 35.179 3.034 ( 0.000 4.716 -12.150) 13.033 3.496 ( -0.000 -7.779 5.450) 9.498 3.646 ( 0.000 -12.348 2.250) 12.552 3.837 ( 0.000 -17.300 0.829) 17.320 5.665 ( -0.000 1.092 10.729) 10.785 6.374 ( -0.000 -5.516 8.777) 10.366 6.935 ( -0.000 -26.215 12.527) 29.054 7.103 ( 0.000 -2.716 -8.938) 9.342 7.545 ( 0.000 -18.901 -4.122) 19.346 9.099 ( -0.000 0.268 1.401) 1.426 9.440 ( 0.000 -2.539 -12.770) 13.020 10.419 ( -0.000 5.786 12.194) 13.497 10.844 ( -0.000 10.884 6.432) 12.643 10.895 ( 0.000 -7.345 -0.704) 7.378 11.264 ( -0.000 12.211 7.511) 14.336 11.429 ( -0.000 0.047 9.083) 9.083 12.174 ( -0.000 -4.849 14.718) 15.496 12.202 ( 0.000 4.890 -7.350) 8.828 12.627 ( 0.000 -8.501 -1.444) 8.622 14.426 ( 0.000 -28.121 -15.733) 32.223 16.362 ( -0.000 -11.088 15.531) 19.083 ======================= Grid point 135 (67/126) ======================= q-point: (-0.29 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 4.747 -4.747 -16.114) 17.457 1.424 ( 11.611 -11.611 -21.017) 26.671 2.316 ( 23.494 -23.494 -28.280) 43.631 3.155 ( -5.756 5.756 -11.404) 14.011 3.423 ( 3.630 -3.630 7.025) 8.700 3.517 ( 4.561 -4.561 2.169) 6.805 3.639 ( 6.343 -6.343 0.048) 8.970 5.679 ( -1.232 1.232 12.642) 12.761 6.483 ( 9.124 -9.124 12.605) 18.039 6.493 ( 11.743 -11.743 10.324) 19.554 7.177 ( 4.898 -4.898 -6.017) 9.176 7.251 ( 10.096 -10.096 -9.238) 17.006 9.278 ( 6.122 -6.122 -5.100) 10.048 9.281 ( 8.833 -8.833 -0.504) 12.502 10.588 ( -8.643 8.643 8.915) 15.129 10.697 ( -1.831 1.831 -0.359) 2.615 11.055 ( -2.825 2.825 8.509) 9.400 11.296 ( -4.576 4.576 11.285) 13.009 11.478 ( -3.864 3.864 8.961) 10.496 12.019 ( 0.063 -0.063 12.179) 12.180 12.402 ( 5.313 -5.313 0.398) 7.524 12.448 ( 4.321 -4.321 -4.312) 7.479 14.139 ( 13.442 -13.442 -21.040) 28.356 16.201 ( 8.982 -8.982 15.590) 20.109 ======================= Grid point 139 (68/126) ======================= q-point: (-0.29 -0.11 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( -1.980 3.377 -6.709) 7.768 2.496 ( 8.864 5.875 2.144) 10.848 3.037 ( 5.944 2.397 -13.549) 14.989 3.511 ( -5.113 -1.279 18.917) 19.637 4.363 ( 0.005 10.439 -4.377) 11.319 4.531 ( 4.461 8.739 0.479) 9.824 4.731 ( 4.628 0.361 -2.506) 5.276 5.417 ( -2.033 -4.667 -0.520) 5.117 7.753 ( 2.101 27.110 -0.113) 27.192 8.117 ( 4.908 16.017 -0.988) 16.781 8.609 ( 14.511 5.731 2.304) 15.771 8.757 ( 3.166 5.261 -2.610) 6.672 9.391 ( -5.542 0.888 3.524) 6.627 9.669 ( -7.538 -12.012 -2.572) 14.413 9.869 ( -4.064 -16.043 -3.615) 16.940 10.059 ( -0.069 -0.707 10.132) 10.157 11.115 ( 1.013 18.481 -0.918) 18.532 11.262 ( 1.297 -0.817 -8.903) 9.034 11.515 ( 1.413 11.129 8.763) 14.235 12.243 ( 1.513 7.477 -7.037) 10.378 12.320 ( -0.835 8.714 0.835) 8.793 13.085 ( -0.768 -1.750 4.855) 5.217 16.566 ( 10.309 15.268 -1.836) 18.513 16.944 ( 0.069 11.296 1.885) 11.453 ======================= Grid point 140 (69/126) ======================= q-point: ( 0.71 -0.11 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( -6.112 6.653 -11.620) 14.719 2.702 ( 5.871 -0.521 -0.809) 5.949 3.165 ( 1.330 2.713 -1.593) 3.416 3.375 ( -3.069 -2.192 19.647) 20.006 4.505 ( -3.256 7.635 -6.864) 10.770 4.616 ( -4.243 2.658 -4.389) 6.658 4.904 ( -0.364 8.353 4.060) 9.295 5.324 ( 1.296 -3.817 -1.509) 4.305 8.239 ( -5.118 23.056 -4.155) 23.980 8.435 ( -4.629 13.540 0.242) 14.311 8.680 ( -14.775 6.471 -0.339) 16.133 8.903 ( -2.326 4.178 1.870) 5.135 9.294 ( 9.275 -8.303 -3.969) 13.066 9.439 ( 8.594 -13.320 -4.302) 16.425 9.645 ( -1.398 -2.748 9.835) 10.307 10.049 ( 2.431 -3.044 7.798) 8.717 11.152 ( 0.252 -0.793 -7.159) 7.207 11.210 ( -2.970 -2.696 -6.489) 7.629 11.939 ( -4.750 20.884 4.425) 21.869 12.414 ( -2.426 4.310 -1.619) 5.204 12.510 ( 4.798 8.214 3.722) 10.215 12.943 ( -2.952 -6.541 -0.926) 7.236 16.907 ( -6.649 14.761 1.532) 16.261 17.132 ( -3.549 9.672 -1.670) 10.437 ======================= Grid point 145 (70/126) ======================= q-point: (-0.48 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 0.000 -11.832 -8.148) 14.366 2.592 ( 0.000 -9.546 -6.999) 11.836 2.780 ( 0.000 9.979 -5.457) 11.374 3.695 ( -0.000 -6.265 3.453) 7.154 3.766 ( -0.000 -1.901 8.369) 8.582 3.898 ( 0.000 -11.769 -8.513) 14.526 4.746 ( 0.000 -18.057 -1.188) 18.096 5.638 ( -0.000 -7.281 5.478) 9.112 6.468 ( -0.000 -5.370 5.040) 7.364 7.324 ( 0.000 -0.342 -5.430) 5.441 7.862 ( 0.000 -27.923 6.611) 28.695 8.416 ( 0.000 -16.948 -4.074) 17.430 9.070 ( -0.000 -0.262 1.242) 1.269 9.389 ( -0.000 4.921 -1.482) 5.140 10.006 ( -0.000 11.497 10.818) 15.787 10.353 ( 0.000 13.299 -5.438) 14.368 11.065 ( 0.000 -2.445 -7.048) 7.460 11.260 ( 0.000 -9.702 2.235) 9.956 11.348 ( -0.000 -2.676 2.216) 3.474 11.976 ( -0.000 -0.080 12.859) 12.860 12.022 ( 0.000 9.543 -3.961) 10.333 12.897 ( 0.000 -3.572 -2.616) 4.427 15.805 ( 0.000 -23.335 -6.255) 24.159 16.503 ( -0.000 -6.816 5.511) 8.765 ======================= Grid point 146 (71/126) ======================= q-point: (-0.48 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 2.226 -8.536 -10.605) 13.795 2.360 ( 2.188 -12.661 -14.463) 19.346 3.034 ( 5.814 5.346 -5.538) 9.646 3.404 ( -6.042 -7.729 -0.405) 9.819 3.722 ( 3.941 -10.024 12.311) 16.357 3.817 ( 12.095 -9.785 -8.442) 17.701 4.315 ( 0.999 -23.005 -4.625) 23.487 5.478 ( -0.878 -5.113 10.901) 12.073 6.509 ( 15.576 -7.101 6.355) 18.260 7.303 ( 2.810 -29.659 8.785) 31.060 7.421 ( 10.245 -2.419 -6.615) 12.433 8.070 ( 3.748 -19.265 -3.974) 20.024 9.389 ( 27.451 -2.405 -1.078) 27.577 9.603 ( 5.585 11.829 -6.347) 14.540 10.104 ( -5.773 2.276 7.079) 9.414 10.542 ( -5.698 10.530 -2.648) 12.262 10.986 ( -3.137 2.367 -0.174) 3.934 11.117 ( 3.343 -6.775 1.031) 7.625 11.194 ( -8.531 -4.347 6.226) 11.420 11.919 ( -0.504 -4.655 13.913) 14.680 12.311 ( 9.267 6.743 -1.342) 11.539 12.809 ( -0.459 -6.011 -2.837) 6.662 15.344 ( 7.634 -27.313 -10.888) 30.378 16.344 ( 2.653 -10.879 10.333) 15.237 ======================= Grid point 147 (72/126) ======================= q-point: (-0.48 -0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 3.715 -3.715 -10.132) 11.413 2.240 ( 9.998 -9.998 -18.811) 23.532 3.120 ( 2.779 -2.779 -16.134) 16.605 3.295 ( 0.141 -0.141 16.396) 16.397 3.651 ( 9.345 -9.345 5.135) 14.179 3.913 ( 7.570 -7.570 2.478) 10.988 3.989 ( 17.859 -17.859 -16.055) 29.927 5.424 ( 1.903 -1.903 13.546) 13.811 6.734 ( 14.058 -14.058 6.515) 20.922 6.885 ( 17.190 -17.190 9.888) 26.244 7.540 ( 6.918 -6.918 -7.788) 12.505 7.880 ( 13.329 -13.329 -2.797) 19.057 9.690 ( 1.635 -1.635 -12.313) 12.529 9.907 ( 17.071 -17.071 -2.868) 24.312 10.030 ( -5.633 5.633 2.188) 8.262 10.569 ( -4.391 4.391 0.589) 6.238 10.953 ( 0.773 -0.773 10.719) 10.774 10.998 ( -4.165 4.165 3.728) 6.971 11.142 ( -2.114 2.114 1.972) 3.582 11.820 ( 5.197 -5.197 17.299) 18.795 12.600 ( 4.951 -4.951 0.699) 7.037 12.624 ( 0.384 -0.384 -4.722) 4.754 15.133 ( 18.508 -18.508 -13.738) 29.561 16.245 ( 8.543 -8.543 12.341) 17.270 ======================= Grid point 152 (73/126) ======================= q-point: ( 0.52 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( -7.118 5.948 -8.686) 12.708 2.341 ( -6.028 5.311 14.179) 16.297 2.910 ( -6.408 3.894 17.444) 18.988 3.596 ( 3.152 -0.339 -18.241) 18.515 4.322 ( -4.591 10.069 -1.021) 11.113 4.382 ( -8.491 10.451 1.334) 13.531 4.588 ( -10.135 1.411 5.906) 11.815 5.473 ( 3.175 -3.811 -0.117) 4.962 7.652 ( -7.788 25.517 -1.122) 26.703 7.967 ( -9.507 14.021 3.488) 17.295 8.211 ( -22.474 6.835 -7.077) 24.533 8.618 ( -10.030 8.384 2.546) 13.319 9.451 ( 1.044 1.410 2.171) 2.791 9.929 ( 14.423 -11.189 0.970) 18.280 9.957 ( 3.539 -12.531 -7.184) 14.871 10.139 ( 8.839 -4.314 -0.720) 9.862 11.046 ( -6.667 23.293 3.818) 24.528 11.220 ( -2.061 -2.821 1.904) 3.979 11.433 ( -6.151 6.851 -8.624) 12.616 12.267 ( 2.825 4.731 7.927) 9.654 12.320 ( -0.714 5.221 1.106) 5.385 13.065 ( -2.732 1.065 -8.419) 8.915 16.246 ( -20.431 17.770 3.476) 27.300 16.882 ( -5.944 9.818 -3.603) 12.029 ======================= Grid point 156 (74/126) ======================= q-point: ( 0.33 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 0.000 3.173 -12.206) 12.611 2.439 ( -0.000 7.727 0.112) 7.728 2.595 ( -0.000 10.548 2.564) 10.855 3.174 ( -0.000 6.911 22.514) 23.551 3.848 ( 0.000 -1.056 -1.430) 1.777 4.503 ( 0.000 -0.100 -13.054) 13.054 4.912 ( -0.000 7.436 4.779) 8.839 5.723 ( -0.000 1.070 2.536) 2.752 6.580 ( 0.000 -2.919 0.782) 3.022 7.302 ( -0.000 4.940 -1.362) 5.125 8.431 ( -0.000 9.285 -1.559) 9.415 8.516 ( -0.000 7.299 2.580) 7.742 9.074 ( -0.000 -0.756 0.429) 0.870 9.419 ( -0.000 1.496 -0.406) 1.550 9.971 ( 0.000 -24.054 -2.666) 24.202 10.129 ( 0.000 -0.145 -2.510) 2.514 11.004 ( -0.000 8.245 -1.549) 8.389 11.437 ( 0.000 -1.443 -1.451) 2.047 11.531 ( 0.000 2.064 -1.172) 2.374 11.710 ( -0.000 -0.016 2.520) 2.520 11.916 ( -0.000 -6.725 6.876) 9.618 13.049 ( 0.000 0.018 -4.372) 4.372 16.009 ( -0.000 14.522 2.816) 14.792 16.707 ( 0.000 -2.612 -2.998) 3.976 ======================= Grid point 157 (75/126) ======================= q-point: ( 0.33 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( -5.756 -4.189 -9.428) 11.815 2.661 ( 0.505 9.509 -1.719) 9.676 2.805 ( 6.308 3.413 -0.181) 7.175 3.375 ( 8.112 2.824 15.126) 17.395 3.833 ( 4.560 -6.518 1.100) 8.031 4.420 ( 0.440 -6.721 -11.156) 13.032 4.887 ( -4.587 -2.602 2.843) 5.992 5.594 ( -7.559 -4.564 3.802) 9.613 6.714 ( 18.981 -5.395 1.323) 19.777 7.520 ( 12.762 2.523 -1.906) 13.148 8.318 ( 2.866 -20.317 2.004) 20.615 8.656 ( 1.887 1.008 -0.789) 2.280 9.410 ( 4.132 -3.605 -1.729) 5.750 9.469 ( 30.053 -0.296 -0.936) 30.069 9.657 ( 3.042 -0.752 7.533) 8.158 10.188 ( -6.501 10.084 -5.643) 13.258 10.924 ( -15.994 4.498 -5.112) 17.383 11.349 ( -7.865 -5.402 3.214) 10.068 11.522 ( 5.706 -5.771 -3.627) 8.889 11.801 ( 4.309 -3.112 9.014) 10.464 11.960 ( 7.880 9.541 0.829) 12.402 13.058 ( 2.992 -3.419 -3.402) 5.676 16.188 ( 5.959 -2.807 0.481) 6.605 16.627 ( 1.838 -7.214 -1.098) 7.525 ======================= Grid point 158 (76/126) ======================= q-point: (-0.67 -0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -2.878 -4.017 -12.007) 12.984 2.761 ( -4.360 5.501 17.208) 18.585 2.977 ( 10.517 -4.709 -14.911) 18.845 3.571 ( 7.237 -0.081 -5.917) 9.348 3.752 ( 7.800 -10.741 11.901) 17.828 4.270 ( 0.838 -10.487 -0.455) 10.530 4.778 ( 3.577 -4.971 -5.964) 8.548 5.363 ( -3.476 -5.526 7.215) 9.730 7.018 ( 25.187 -8.920 2.263) 26.815 7.788 ( 9.455 -11.570 1.547) 15.022 7.930 ( 12.738 -19.676 -1.813) 23.510 8.535 ( 3.641 -15.754 -0.400) 16.174 9.448 ( 1.205 9.283 -0.059) 9.361 9.796 ( -1.615 6.832 3.574) 7.878 10.204 ( -5.396 11.154 -2.953) 12.737 10.356 ( 40.102 -2.344 -2.368) 40.240 10.710 ( -13.886 5.501 -7.026) 16.506 11.091 ( -5.568 -3.282 8.431) 10.623 11.376 ( -1.191 -9.109 -4.755) 10.344 11.864 ( 8.009 -8.584 10.740) 15.912 12.354 ( 10.555 10.081 -0.545) 14.606 12.983 ( -0.772 -7.065 -2.666) 7.591 16.156 ( 11.827 -16.567 -5.339) 21.044 16.512 ( 6.493 -11.778 4.922) 14.321 ======================= Grid point 159 (77/126) ======================= q-point: (-0.67 -0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 1.316 -1.316 -12.963) 13.096 2.763 ( -4.630 4.630 20.959) 21.958 3.025 ( 9.864 -9.864 -17.077) 22.050 3.590 ( 6.995 -6.995 -11.134) 14.894 3.819 ( 6.811 -6.811 10.072) 13.937 4.109 ( 6.373 -6.373 7.156) 11.508 4.786 ( 7.556 -7.556 -12.086) 16.133 5.270 ( 1.963 -1.963 11.101) 11.443 7.347 ( 18.198 -18.198 1.104) 25.759 7.433 ( 17.522 -17.522 6.307) 25.570 8.061 ( 11.177 -11.177 -9.195) 18.286 8.356 ( 11.921 -11.921 4.554) 17.464 9.683 ( -6.375 6.375 -2.490) 9.354 9.727 ( -4.510 4.510 2.295) 6.778 10.332 ( -9.506 9.506 -5.535) 14.538 10.457 ( -6.861 6.861 -1.246) 9.782 10.981 ( 6.812 -6.812 0.781) 9.666 11.010 ( 4.792 -4.792 3.775) 7.758 11.222 ( 10.390 -10.390 -8.036) 16.748 11.795 ( 10.964 -10.964 16.629) 22.736 12.716 ( 0.357 -0.357 -4.121) 4.152 12.756 ( 3.154 -3.154 0.449) 4.483 16.090 ( 17.470 -17.470 -8.929) 26.271 16.452 ( 12.201 -12.201 8.733) 19.339 ======================= Grid point 167 (78/126) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( -0.000 25.873 0.000) 25.873 1.818 ( -0.000 24.938 0.000) 24.938 2.249 ( -0.000 0.879 0.000) 0.879 2.652 ( -0.000 14.711 0.000) 14.711 3.751 ( -0.000 6.391 0.000) 6.391 4.019 ( -0.000 24.633 0.000) 24.633 4.271 ( -0.000 19.113 0.000) 19.113 5.749 ( 0.000 -4.832 -0.000) 4.832 6.650 ( 0.000 -0.403 -0.000) 0.403 7.010 ( -0.000 8.996 0.000) 8.996 7.699 ( -0.000 25.701 0.000) 25.701 7.930 ( -0.000 15.248 0.000) 15.248 9.105 ( 0.000 -0.852 -0.000) 0.852 9.215 ( -0.000 7.020 0.000) 7.020 10.456 ( 0.000 -8.574 -0.000) 8.574 10.968 ( 0.000 -9.984 -0.000) 9.984 11.040 ( 0.000 -21.222 -0.000) 21.222 11.071 ( -0.000 10.844 0.000) 10.844 11.696 ( 0.000 -2.893 -0.000) 2.893 11.834 ( 0.000 -5.255 -0.000) 5.255 12.133 ( 0.000 -7.503 -0.000) 7.503 12.939 ( -0.000 8.645 0.000) 8.645 14.857 ( -0.000 37.735 0.000) 37.735 16.805 ( 0.000 -2.021 -0.000) 2.021 ======================= Grid point 168 (79/126) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( -8.167 15.282 0.000) 17.327 2.236 ( -2.263 6.260 0.000) 6.656 2.353 ( 7.830 17.787 0.000) 19.434 3.063 ( 20.969 4.340 0.000) 21.413 3.919 ( 6.771 2.964 0.000) 7.392 4.451 ( -2.594 17.074 0.000) 17.270 4.564 ( -4.285 13.206 0.000) 13.884 5.627 ( -4.828 -2.433 -0.000) 5.407 6.820 ( 17.245 -1.422 0.000) 17.304 7.302 ( 11.363 8.314 0.000) 14.080 8.204 ( 2.966 20.149 0.000) 20.366 8.242 ( 2.281 15.306 0.000) 15.475 9.377 ( 1.021 7.264 0.000) 7.336 9.408 ( 29.057 1.322 0.000) 29.087 10.195 ( -4.786 -11.757 -0.000) 12.694 10.520 ( -3.677 -26.425 -0.000) 26.680 10.775 ( -9.533 2.866 -0.000) 9.954 11.365 ( 5.843 10.922 0.000) 12.387 11.519 ( -9.499 -3.826 -0.000) 10.240 11.882 ( 13.473 -4.323 0.000) 14.149 11.956 ( -2.741 -8.247 -0.000) 8.690 13.124 ( 4.936 3.645 0.000) 6.136 15.608 ( 7.544 28.103 0.000) 29.098 16.775 ( 0.502 -0.210 0.000) 0.544 ======================= Grid point 169 (80/126) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -6.985 7.557 0.000) 10.290 2.233 ( -4.479 3.163 0.000) 5.483 2.929 ( 13.073 15.427 0.000) 20.221 3.534 ( 20.547 -1.353 0.000) 20.592 4.082 ( 8.386 -3.983 -0.000) 9.284 4.538 ( -5.313 0.881 -0.000) 5.386 4.673 ( -3.436 8.731 0.000) 9.382 5.467 ( -6.044 -2.032 -0.000) 6.376 7.234 ( 24.462 -1.029 0.000) 24.483 7.752 ( 17.435 6.507 0.000) 18.609 8.542 ( 4.286 3.930 0.000) 5.815 8.587 ( 4.878 10.899 0.000) 11.941 9.523 ( 4.834 2.326 0.000) 5.364 9.801 ( -5.393 -19.600 -0.000) 20.328 9.888 ( -11.658 -0.739 -0.000) 11.682 10.309 ( 38.387 0.874 0.000) 38.396 10.684 ( -7.382 5.583 0.000) 9.255 11.202 ( -10.167 -7.452 -0.000) 12.605 11.708 ( -4.448 -7.965 -0.000) 9.123 11.768 ( 10.989 11.940 0.000) 16.227 12.107 ( 13.904 -2.492 0.000) 14.126 13.223 ( 2.573 -2.279 -0.000) 3.437 16.233 ( 12.369 13.858 0.000) 18.575 16.821 ( 5.898 -2.428 0.000) 6.378 ======================= Grid point 170 (81/126) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( -4.159 3.763 0.000) 5.609 2.204 ( -3.412 2.145 0.000) 4.030 3.451 ( 12.592 10.270 0.000) 16.249 3.775 ( 12.889 -7.802 -0.000) 15.067 4.070 ( 6.420 -9.572 -0.000) 11.525 4.353 ( -5.476 -7.049 -0.000) 8.927 4.869 ( 5.452 8.218 0.000) 9.862 5.323 ( -3.204 -3.656 -0.000) 4.861 7.659 ( 24.456 -6.247 0.000) 25.241 8.155 ( 13.863 -3.716 0.000) 14.352 8.521 ( 8.742 -11.940 -0.000) 14.798 8.825 ( 5.314 -0.775 0.000) 5.370 9.354 ( -5.994 -4.789 -0.000) 7.672 9.630 ( -10.448 4.857 0.000) 11.522 9.813 ( 4.374 8.968 0.000) 9.978 10.681 ( -9.927 -7.955 -0.000) 12.721 10.728 ( -2.318 8.445 0.000) 8.758 11.052 ( 5.664 -2.653 -0.000) 6.254 11.649 ( 18.954 -3.975 0.000) 19.366 12.135 ( 11.149 -4.413 0.000) 11.991 12.373 ( 10.730 8.990 0.000) 13.999 13.117 ( -3.749 -7.118 -0.000) 8.044 16.640 ( 15.349 -0.733 0.000) 15.366 16.872 ( 10.546 -9.734 -0.000) 14.352 ======================= Grid point 171 (82/126) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( -2.464 2.464 0.000) 3.484 2.191 ( -2.464 2.464 0.000) 3.484 3.767 ( 5.524 -6.688 0.000) 8.675 3.767 ( 6.688 -5.524 -0.000) 8.675 4.104 ( 3.542 -6.433 0.000) 7.343 4.104 ( 6.433 -3.542 0.000) 7.343 5.143 ( -2.537 -4.981 0.000) 5.589 5.143 ( 4.981 2.537 0.000) 5.589 7.995 ( 6.195 -22.269 -0.000) 23.114 7.995 ( 22.269 -6.195 0.000) 23.114 8.693 ( 5.205 -14.869 -0.000) 15.754 8.693 ( 14.869 -5.205 0.000) 15.754 9.431 ( -14.394 3.117 -0.000) 14.728 9.431 ( -3.117 14.394 0.000) 14.728 10.222 ( -10.131 -8.725 -0.000) 13.370 10.222 ( 8.725 10.131 0.000) 13.370 10.908 ( -8.107 0.484 0.000) 8.121 10.908 ( -0.484 8.107 0.000) 8.121 12.040 ( 7.916 -17.120 -0.000) 18.861 12.040 ( 17.120 -7.916 0.000) 18.861 12.802 ( -9.528 -10.046 -0.000) 13.846 12.802 ( 10.046 9.528 0.000) 13.846 16.832 ( 11.236 -13.750 -0.000) 17.757 16.832 ( 13.750 -11.236 0.000) 17.757 ======================= Grid point 191 (83/126) ======================= q-point: (-0.25 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 0.000 -1.295 -21.824) 21.863 1.310 ( 0.000 -15.577 -22.865) 27.667 2.038 ( 0.000 -31.130 -33.022) 45.382 3.241 ( -0.000 11.225 -2.913) 11.597 3.361 ( -0.000 -5.209 5.820) 7.811 3.495 ( -0.000 -2.403 1.000) 2.602 3.586 ( 0.000 -6.893 -0.055) 6.893 5.693 ( -0.000 1.500 13.851) 13.932 6.279 ( -0.000 -3.618 9.584) 10.244 6.469 ( -0.000 -19.535 12.640) 23.268 7.060 ( 0.000 -1.534 -10.043) 10.159 7.205 ( 0.000 -14.228 -6.921) 15.822 9.103 ( -0.000 0.158 1.702) 1.709 9.269 ( 0.000 -12.529 -3.372) 12.975 10.620 ( -0.000 11.414 4.117) 12.134 10.783 ( 0.000 -3.808 -1.192) 3.990 11.074 ( -0.000 13.299 14.501) 19.676 11.430 ( -0.000 0.019 10.229) 10.229 11.451 ( -0.000 4.711 12.461) 13.322 12.056 ( -0.000 -4.874 17.911) 18.562 12.277 ( 0.000 2.526 -7.851) 8.247 12.434 ( 0.000 -10.179 -3.375) 10.723 14.006 ( 0.000 -13.434 -23.851) 27.375 16.095 ( -0.000 -14.392 14.159) 20.189 ======================= Grid point 196 (84/126) ======================= q-point: (-0.25 -0.15 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( -2.602 7.119 -8.260) 11.211 2.553 ( 8.297 -0.137 -7.831) 11.410 3.107 ( 4.266 4.425 -2.098) 6.495 3.459 ( -4.878 -3.739 20.488) 21.390 4.540 ( -0.207 6.859 -3.645) 7.770 4.638 ( 2.353 2.301 -2.284) 4.006 4.837 ( 6.514 9.130 -2.210) 11.431 5.339 ( -2.474 -3.621 -0.052) 4.386 8.277 ( 2.114 24.788 -1.491) 24.923 8.414 ( 5.940 13.829 0.215) 15.052 8.716 ( 15.902 4.471 2.065) 16.647 8.851 ( 1.078 3.772 -3.188) 5.055 9.348 ( -9.519 -7.808 0.109) 12.312 9.383 ( -6.440 -15.130 -6.193) 17.571 9.669 ( -0.818 -1.172 9.338) 9.447 10.032 ( -0.993 -3.506 6.699) 7.625 11.153 ( -0.351 -1.684 -5.088) 5.371 11.267 ( -2.259 -2.143 -3.461) 4.656 11.916 ( 6.817 20.252 2.801) 21.552 12.409 ( 4.330 8.625 -5.742) 11.230 12.443 ( -0.134 3.519 1.428) 3.800 13.009 ( -3.255 -5.651 5.038) 8.241 16.879 ( 8.921 15.135 -1.257) 17.613 17.163 ( 1.017 9.320 1.395) 9.478 ======================= Grid point 197 (85/126) ======================= q-point: ( 0.75 -0.15 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( -6.660 6.660 -13.102) 16.136 2.637 ( 5.567 -5.567 -9.596) 12.413 3.231 ( -2.607 2.607 10.049) 10.704 3.326 ( 1.664 -1.664 17.153) 17.314 4.614 ( -3.108 3.108 -5.538) 7.070 4.655 ( -1.296 1.296 -4.516) 4.873 5.058 ( -5.467 5.467 2.545) 8.140 5.242 ( 3.718 -3.718 -1.261) 5.407 8.593 ( -11.679 11.679 -3.923) 16.975 8.707 ( -11.162 11.162 -6.247) 16.976 8.816 ( -7.692 7.692 5.672) 12.268 8.945 ( 0.102 -0.102 2.604) 2.608 9.068 ( 11.344 -11.344 -3.671) 16.457 9.172 ( 12.056 -12.056 -3.914) 17.493 9.704 ( -5.567 5.567 9.306) 12.189 9.953 ( 5.575 -5.575 8.994) 11.960 11.160 ( -0.062 0.062 -9.752) 9.752 11.163 ( 0.203 -0.203 -4.470) 4.479 12.246 ( -9.229 9.229 3.168) 13.431 12.444 ( 0.639 -0.639 -0.207) 0.927 12.648 ( -3.441 3.441 4.600) 6.696 12.810 ( 4.210 -4.210 -2.248) 6.364 17.147 ( -7.674 7.674 1.111) 10.909 17.253 ( -2.295 2.295 -1.186) 3.456 ======================= Grid point 202 (86/126) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 0.000 -8.674 -14.037) 16.501 2.343 ( 0.000 -14.902 -11.855) 19.043 2.965 ( 0.000 8.331 -5.099) 9.768 3.545 ( -0.000 -8.449 5.604) 10.139 3.593 ( 0.000 -15.893 -20.440) 25.892 3.704 ( -0.000 -6.992 14.459) 16.061 4.309 ( 0.000 -24.353 -3.252) 24.569 5.490 ( -0.000 -6.867 11.328) 13.247 6.345 ( -0.000 -6.734 6.629) 9.450 7.277 ( 0.000 -29.842 9.378) 31.281 7.307 ( 0.000 -1.255 -7.267) 7.374 8.034 ( 0.000 -19.817 -4.905) 20.416 9.065 ( -0.000 -0.216 1.822) 1.834 9.567 ( 0.000 11.723 -7.157) 13.735 10.162 ( -0.000 2.440 8.127) 8.485 10.613 ( -0.000 11.687 -2.940) 12.052 11.011 ( -0.000 -0.763 0.402) 0.863 11.068 ( 0.000 -8.978 0.252) 8.982 11.302 ( -0.000 -2.048 5.264) 5.648 11.940 ( -0.000 -4.260 17.620) 18.127 12.196 ( 0.000 7.756 -4.751) 9.095 12.812 ( 0.000 -5.088 -3.252) 6.039 15.268 ( 0.000 -28.428 -11.130) 30.529 16.320 ( -0.000 -11.277 10.694) 15.541 ======================= Grid point 203 (87/126) ======================= q-point: (-0.44 -0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 1.490 -1.543 -16.848) 16.984 2.081 ( 5.509 -14.254 -17.596) 23.306 3.079 ( 0.905 -4.503 -10.956) 11.880 3.264 ( 2.911 -3.345 5.553) 7.106 3.491 ( 7.846 -12.483 0.247) 14.747 3.629 ( 10.080 -8.917 -4.987) 14.352 3.867 ( 2.016 -19.102 -2.104) 19.323 5.393 ( 1.121 -3.320 16.772) 17.134 6.376 ( 15.526 -5.986 7.879) 18.411 6.733 ( 3.204 -26.402 9.813) 28.348 7.376 ( 8.392 -2.138 -7.839) 11.681 7.700 ( 4.817 -17.208 -5.513) 18.701 9.345 ( 24.778 -1.899 -1.107) 24.875 9.720 ( 2.172 -8.792 -12.317) 15.288 10.144 ( -3.566 9.251 8.473) 13.042 10.683 ( -7.776 2.550 -0.126) 8.185 10.950 ( 1.339 -0.201 4.502) 4.702 11.074 ( -2.574 -1.651 5.411) 6.215 11.209 ( -4.082 5.417 6.749) 9.569 11.781 ( -0.920 -7.849 19.013) 20.590 12.422 ( 8.190 4.264 -3.080) 9.734 12.671 ( -1.379 -7.792 -3.089) 8.495 14.852 ( 9.464 -20.432 -16.534) 27.936 16.114 ( 4.357 -11.501 13.919) 18.574 ======================= Grid point 209 (88/126) ======================= q-point: ( 0.56 -0.16 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( -5.865 5.865 -5.653) 10.038 2.423 ( -3.732 3.732 18.074) 18.829 3.007 ( -5.404 5.404 9.145) 11.918 3.550 ( 3.804 -3.804 -20.674) 21.363 4.497 ( -6.000 6.000 -0.527) 8.502 4.541 ( -5.683 5.683 0.587) 8.058 4.683 ( -7.794 7.794 7.306) 13.224 5.401 ( 3.449 -3.449 0.212) 4.883 8.103 ( -16.869 16.869 0.868) 23.872 8.230 ( -12.202 12.202 3.629) 17.633 8.385 ( -12.353 12.353 -7.687) 19.086 8.772 ( -6.451 6.451 2.329) 9.416 9.455 ( 2.330 -2.330 7.129) 7.854 9.647 ( 14.370 -14.370 -2.428) 20.467 9.743 ( 8.354 -8.354 -6.338) 13.407 10.075 ( 2.781 -2.781 -4.852) 6.246 11.168 ( 1.236 -1.236 2.768) 3.274 11.277 ( -2.171 2.171 1.362) 3.359 11.689 ( -14.995 14.995 -3.277) 21.458 12.337 ( -3.094 3.094 11.582) 12.381 12.413 ( -3.290 3.290 -3.155) 5.622 13.060 ( 1.574 -1.574 -7.995) 8.299 16.606 ( -17.125 17.125 2.401) 24.337 17.071 ( -7.914 7.914 -2.693) 11.512 ======================= Grid point 213 (89/126) ======================= q-point: ( 0.37 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 0.000 -5.362 -12.957) 14.023 2.650 ( 0.000 10.408 -4.247) 11.241 2.727 ( -0.000 2.628 -0.380) 2.655 3.297 ( -0.000 5.180 23.796) 24.354 3.783 ( 0.000 -5.395 -0.051) 5.395 4.417 ( 0.000 -7.777 -14.051) 16.060 4.942 ( -0.000 -4.214 4.038) 5.836 5.691 ( -0.000 -5.205 3.153) 6.085 6.500 ( -0.000 -5.043 2.324) 5.553 7.381 ( 0.000 2.987 -2.912) 4.171 8.289 ( 0.000 -20.575 2.076) 20.679 8.642 ( 0.000 1.830 -0.957) 2.065 9.059 ( -0.000 -0.783 0.815) 1.131 9.438 ( 0.000 -5.757 -2.591) 6.314 9.635 ( -0.000 0.842 7.176) 7.225 10.253 ( 0.000 10.076 -6.588) 12.039 11.169 ( 0.000 6.751 -4.633) 8.187 11.354 ( 0.000 -5.756 0.650) 5.793 11.449 ( 0.000 -6.756 0.905) 6.817 11.787 ( -0.000 -5.935 9.946) 11.582 11.866 ( -0.000 11.008 -1.451) 11.104 13.021 ( 0.000 -2.514 -3.417) 4.242 16.128 ( 0.000 -2.887 0.811) 2.999 16.612 ( 0.000 -7.104 -1.507) 7.262 ======================= Grid point 214 (90/126) ======================= q-point: (-0.63 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( -4.187 -5.360 -16.466) 17.816 2.788 ( 7.637 -4.478 -10.799) 13.964 2.822 ( -1.315 6.047 10.488) 12.178 3.428 ( 5.521 2.481 11.935) 13.382 3.659 ( 2.236 -10.771 3.738) 11.619 4.239 ( 1.946 -10.902 -9.539) 14.616 4.747 ( -0.114 -11.229 -1.884) 11.386 5.450 ( -4.799 -9.634 6.969) 12.822 6.576 ( 17.719 -8.088 2.654) 19.658 7.545 ( 11.310 0.099 -3.155) 11.743 7.790 ( 3.466 -30.185 3.322) 30.565 8.488 ( 1.141 -16.013 -1.680) 16.141 9.420 ( 6.667 5.804 -0.471) 8.852 9.455 ( 31.577 0.842 -0.408) 31.591 9.824 ( -1.243 11.722 5.217) 12.890 10.404 ( -6.739 10.818 -5.097) 13.727 10.988 ( -12.790 2.043 -3.373) 13.384 11.228 ( -7.518 -6.338 3.676) 10.498 11.358 ( 4.148 -10.382 -4.999) 12.247 11.736 ( 4.480 -4.423 12.934) 14.385 12.165 ( 7.642 10.097 -0.954) 12.699 12.974 ( 1.169 -4.852 -2.785) 5.716 15.971 ( 6.402 -17.622 -4.269) 19.229 16.433 ( 1.868 -12.298 3.620) 12.955 ======================= Grid point 215 (91/126) ======================= q-point: (-0.63 -0.17 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -1.773 -2.304 -17.833) 18.068 2.817 ( 9.993 -10.034 -18.184) 23.048 2.853 ( -3.724 3.586 22.463) 23.050 3.459 ( 4.921 -11.512 -1.552) 12.615 3.642 ( 10.062 -0.074 5.131) 11.295 4.043 ( 1.509 -11.538 1.956) 11.800 4.609 ( 9.300 -11.633 -13.001) 19.770 5.237 ( 1.138 -6.812 13.002) 14.722 6.835 ( 25.377 -9.007 3.074) 27.103 7.261 ( 6.179 -30.070 4.709) 31.057 7.794 ( 14.462 -3.909 -6.082) 16.169 8.190 ( 5.130 -17.345 1.270) 18.132 9.684 ( 1.565 13.013 -2.110) 13.275 9.908 ( -8.262 3.566 -0.416) 9.008 10.259 ( 38.415 -3.186 -5.055) 38.877 10.457 ( -5.662 9.750 -1.427) 11.365 10.819 ( -10.855 4.965 1.216) 11.999 11.002 ( -1.274 -9.571 2.778) 10.047 11.173 ( 0.655 -8.052 -3.843) 8.946 11.645 ( 4.266 -11.914 16.949) 21.152 12.532 ( 10.238 7.483 -1.225) 12.740 12.829 ( -3.017 -8.232 -2.163) 9.030 15.774 ( 13.645 -19.826 -10.657) 26.322 16.246 ( 7.803 -14.071 10.076) 18.984 ======================= Grid point 224 (92/126) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( -0.000 18.410 0.000) 18.410 2.259 ( -0.000 18.974 0.000) 18.974 2.306 ( -0.000 6.511 0.000) 6.511 2.809 ( -0.000 3.253 0.000) 3.253 3.848 ( -0.000 3.026 0.000) 3.026 4.479 ( -0.000 17.902 0.000) 17.902 4.614 ( -0.000 14.577 0.000) 14.577 5.683 ( 0.000 -1.261 -0.000) 1.261 6.627 ( 0.000 -1.938 -0.000) 1.938 7.181 ( -0.000 7.891 0.000) 7.891 8.175 ( -0.000 20.770 0.000) 20.770 8.223 ( -0.000 13.934 0.000) 13.934 9.088 ( 0.000 -0.912 -0.000) 0.912 9.366 ( -0.000 6.631 0.000) 6.631 10.246 ( 0.000 -10.422 -0.000) 10.422 10.556 ( 0.000 -26.902 -0.000) 26.902 10.897 ( -0.000 2.457 0.000) 2.457 11.300 ( -0.000 11.521 0.000) 11.521 11.629 ( 0.000 -3.777 -0.000) 3.777 11.722 ( 0.000 -5.588 -0.000) 5.588 11.984 ( 0.000 -7.375 -0.000) 7.375 13.066 ( -0.000 3.915 0.000) 3.915 15.533 ( -0.000 28.959 0.000) 28.959 16.774 ( 0.000 -1.253 -0.000) 1.253 ======================= Grid point 225 (93/126) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( -3.877 3.733 0.000) 5.382 2.380 ( -11.055 8.687 0.000) 14.060 2.711 ( 8.056 16.441 0.000) 18.309 3.115 ( 20.323 0.980 0.000) 20.347 3.929 ( 6.141 -2.164 0.000) 6.511 4.630 ( -3.518 1.237 -0.000) 3.729 4.771 ( -5.191 7.216 0.000) 8.889 5.604 ( -7.043 -0.709 -0.000) 7.078 6.785 ( 18.973 -2.550 0.000) 19.143 7.447 ( 12.024 6.059 0.000) 13.465 8.477 ( 2.238 4.367 0.000) 4.907 8.509 ( 2.752 11.307 0.000) 11.637 9.432 ( 32.798 0.990 0.000) 32.813 9.446 ( 2.472 0.284 0.000) 2.488 9.973 ( -1.529 -27.156 -0.000) 27.199 10.089 ( -7.365 3.078 -0.000) 7.982 10.874 ( -10.886 6.223 0.000) 12.539 11.427 ( -10.396 -5.428 -0.000) 11.727 11.569 ( 8.791 7.552 0.000) 11.589 11.798 ( -3.602 -7.595 -0.000) 8.406 11.827 ( 12.734 0.604 0.000) 12.748 13.147 ( 4.196 -1.076 0.000) 4.332 16.044 ( 6.426 14.809 0.000) 16.144 16.751 ( 1.579 -2.776 -0.000) 3.194 ======================= Grid point 226 (94/126) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -4.980 2.442 0.000) 5.547 2.310 ( -7.310 3.776 0.000) 8.227 3.201 ( 11.911 11.729 0.000) 16.716 3.464 ( 17.634 -5.727 0.000) 18.541 3.943 ( 6.220 -9.533 -0.000) 11.383 4.462 ( -5.175 -7.512 -0.000) 9.122 4.811 ( 0.236 4.777 0.000) 4.783 5.409 ( -5.721 -4.452 -0.000) 7.249 7.160 ( 24.948 -6.424 0.000) 25.762 7.839 ( 16.696 1.900 0.000) 16.803 8.382 ( 5.454 -18.840 -0.000) 19.614 8.726 ( 4.297 0.493 0.000) 4.325 9.444 ( -3.049 -11.466 -0.000) 11.865 9.589 ( 4.802 6.778 0.000) 8.307 10.018 ( -14.479 10.343 0.000) 17.794 10.353 ( 44.254 2.052 0.000) 44.302 10.807 ( -6.079 6.369 0.000) 8.805 11.032 ( -13.323 -9.078 -0.000) 16.122 11.568 ( -4.270 -6.179 -0.000) 7.511 11.889 ( 13.309 -2.399 0.000) 13.523 12.151 ( 11.023 8.732 0.000) 14.063 13.143 ( 1.038 -5.500 -0.000) 5.597 16.364 ( 11.856 -0.839 0.000) 11.885 16.706 ( 5.627 -9.270 -0.000) 10.844 ======================= Grid point 227 (95/126) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( -3.422 2.302 0.000) 4.124 2.255 ( -4.056 2.248 0.000) 4.638 3.574 ( 9.848 -0.491 0.000) 9.860 3.595 ( 12.495 -9.746 -0.000) 15.846 3.903 ( 9.883 -4.411 -0.000) 10.823 4.170 ( -5.006 -10.941 -0.000) 12.032 4.990 ( 7.568 3.910 0.000) 8.518 5.213 ( -2.719 -7.452 -0.000) 7.933 7.509 ( 25.677 -8.080 0.000) 26.918 7.880 ( 5.522 -22.885 -0.000) 23.541 8.329 ( 19.264 -6.136 0.000) 20.218 8.609 ( 4.291 -17.252 -0.000) 17.778 9.458 ( -0.034 11.313 0.000) 11.313 9.687 ( -9.146 1.616 -0.000) 9.288 10.088 ( 0.047 16.634 0.000) 16.634 10.525 ( -16.951 -6.934 -0.000) 18.315 10.897 ( -0.225 7.833 0.000) 7.836 11.000 ( 7.372 -2.356 0.000) 7.739 11.566 ( 21.481 -4.447 0.000) 21.937 11.906 ( 8.063 -17.566 -0.000) 19.328 12.585 ( 11.317 10.233 0.000) 15.258 12.953 ( -5.246 -9.179 -0.000) 10.572 16.514 ( 16.008 -10.792 -0.000) 19.306 16.613 ( 10.566 -15.662 -0.000) 18.893 ======================= Grid point 248 (96/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 -0.000 -26.565) 26.565 1.140 ( 0.000 -0.000 -26.565) 26.565 1.667 ( 0.000 -0.000 -40.693) 40.693 3.306 ( -0.000 0.000 5.933) 5.933 3.306 ( -0.000 0.000 5.933) 5.933 3.531 ( 0.000 -0.000 -0.085) 0.085 3.564 ( -0.000 0.000 4.652) 4.652 5.712 ( -0.000 0.000 15.000) 15.000 6.241 ( -0.000 0.000 9.786) 9.786 6.241 ( -0.000 0.000 9.786) 9.786 7.044 ( 0.000 -0.000 -10.366) 10.366 7.044 ( 0.000 -0.000 -10.366) 10.366 9.105 ( -0.000 0.000 1.809) 1.809 9.105 ( -0.000 0.000 1.809) 1.809 10.745 ( 0.000 -0.000 -1.359) 1.359 10.745 ( 0.000 -0.000 -1.359) 1.359 11.308 ( -0.000 0.000 27.486) 27.486 11.430 ( -0.000 0.000 10.623) 10.623 11.430 ( -0.000 0.000 10.623) 10.623 12.022 ( -0.000 0.000 19.016) 19.016 12.302 ( 0.000 -0.000 -8.021) 8.021 12.302 ( 0.000 -0.000 -8.021) 8.021 13.876 ( 0.000 -0.000 -26.963) 26.963 15.913 ( -0.000 0.000 7.658) 7.658 ======================= Grid point 253 (97/126) ======================= q-point: (-0.20 -0.20 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 2.591 2.591 -7.259) 8.131 2.517 ( 0.818 0.818 -16.084) 16.126 3.199 ( 4.274 4.274 7.939) 9.978 3.372 ( -4.594 -4.594 18.772) 19.864 4.627 ( 1.810 1.810 -4.269) 4.978 4.664 ( 0.499 0.499 -3.700) 3.767 5.020 ( 7.901 7.901 -1.218) 11.239 5.260 ( -4.172 -4.172 0.578) 5.929 8.663 ( 9.851 9.851 1.757) 14.042 8.704 ( 11.335 11.335 -4.185) 16.568 8.781 ( 7.890 7.890 0.521) 11.170 8.889 ( -0.690 -0.690 -2.731) 2.900 9.125 ( -11.032 -11.032 1.889) 15.716 9.131 ( -9.710 -9.710 -6.696) 15.277 9.733 ( 4.181 4.181 10.728) 12.249 9.932 ( -4.852 -4.852 7.481) 10.152 11.139 ( 0.322 0.322 -6.623) 6.639 11.211 ( -2.957 -2.957 -5.172) 6.651 12.228 ( 10.327 10.327 1.671) 14.700 12.460 ( -1.596 -1.596 1.454) 2.685 12.571 ( 7.398 7.398 -2.975) 10.877 12.875 ( -7.044 -7.044 4.083) 10.766 17.128 ( 8.590 8.590 -0.792) 12.174 17.273 ( 1.246 1.246 0.861) 1.961 ======================= Grid point 259 (98/126) ======================= q-point: (-0.39 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 0.000 -0.572 -20.104) 20.112 2.025 ( 0.000 -16.100 -16.362) 22.955 3.075 ( 0.000 -3.858 -7.586) 8.510 3.232 ( 0.000 -13.927 -14.549) 20.140 3.371 ( -0.000 -8.544 7.021) 11.059 3.561 ( -0.000 -6.711 2.946) 7.330 3.848 ( 0.000 -19.725 -1.622) 19.792 5.382 ( -0.000 -3.836 17.967) 18.372 6.211 ( -0.000 -6.378 7.491) 9.839 6.704 ( -0.000 -26.668 10.345) 28.605 7.278 ( 0.000 -1.484 -8.512) 8.641 7.657 ( 0.000 -17.405 -6.230) 18.486 9.061 ( -0.000 -0.145 2.326) 2.331 9.700 ( 0.000 -7.410 -13.101) 15.051 10.175 ( -0.000 7.843 9.984) 12.696 10.802 ( -0.000 7.484 -0.717) 7.518 10.912 ( 0.000 -6.532 -1.021) 6.611 11.087 ( -0.000 7.084 10.247) 12.458 11.266 ( -0.000 -1.520 7.323) 7.479 11.804 ( -0.000 -8.534 20.847) 22.527 12.328 ( 0.000 5.443 -5.314) 7.608 12.683 ( 0.000 -7.904 -3.249) 8.546 14.757 ( 0.000 -20.949 -17.370) 27.213 16.071 ( -0.000 -13.035 14.245) 19.309 ======================= Grid point 260 (99/126) ======================= q-point: (-0.39 -0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -1.686 1.686 -20.846) 20.982 1.835 ( 9.254 -9.254 -20.117) 23.999 2.841 ( 14.539 -14.539 -21.129) 29.482 3.245 ( 2.385 -2.385 10.977) 11.484 3.288 ( 6.299 -6.299 -4.999) 10.215 3.490 ( 3.204 -3.204 -1.666) 4.827 3.627 ( 5.789 -5.789 1.391) 8.304 5.346 ( 1.401 -1.401 21.160) 21.253 6.269 ( 9.126 -9.126 8.955) 15.709 6.301 ( 11.160 -11.160 8.893) 18.116 7.327 ( 3.864 -3.864 -8.288) 9.927 7.422 ( 8.661 -8.661 -7.752) 14.496 9.288 ( 11.260 -11.260 -0.301) 15.927 9.357 ( 12.075 -12.075 -2.712) 17.291 10.416 ( -11.344 11.344 6.297) 17.234 10.704 ( -3.318 3.318 -0.136) 4.695 10.971 ( 1.890 -1.890 1.201) 2.931 11.092 ( -5.438 5.438 9.151) 11.953 11.291 ( -0.840 0.840 9.666) 9.739 11.666 ( 2.705 -2.705 20.678) 21.029 12.464 ( 1.716 -1.716 -4.595) 5.196 12.531 ( 3.639 -3.639 -3.695) 6.335 14.554 ( 9.606 -9.606 -20.717) 24.773 15.914 ( 7.738 -7.738 14.258) 17.973 ======================= Grid point 270 (100/126) ======================= q-point: (-0.58 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 0.000 -6.325 -19.472) 20.474 2.702 ( 0.000 -4.957 -3.941) 6.333 2.829 ( -0.000 7.379 1.445) 7.519 3.375 ( -0.000 2.539 20.445) 20.602 3.639 ( 0.000 -8.796 2.005) 9.021 4.215 ( 0.000 -11.965 -13.917) 18.354 4.754 ( 0.000 -14.214 0.197) 14.215 5.512 ( -0.000 -12.177 6.376) 13.746 6.382 ( -0.000 -6.726 3.367) 7.521 7.422 ( 0.000 1.173 -4.043) 4.210 7.757 ( 0.000 -30.454 3.800) 30.691 8.481 ( 0.000 -16.242 -2.403) 16.419 9.043 ( -0.000 -0.792 1.241) 1.472 9.415 ( -0.000 7.491 -1.014) 7.559 9.839 ( -0.000 13.124 5.888) 14.384 10.473 ( 0.000 11.185 -5.978) 12.682 11.211 ( 0.000 -3.540 -7.365) 8.172 11.215 ( 0.000 -7.805 1.894) 8.031 11.325 ( 0.000 -5.504 0.495) 5.526 11.689 ( -0.000 -4.159 14.442) 15.029 12.082 ( -0.000 10.235 -2.097) 10.448 12.958 ( 0.000 -3.732 -2.747) 4.634 15.907 ( 0.000 -18.095 -3.727) 18.475 16.417 ( 0.000 -12.453 3.038) 12.818 ======================= Grid point 271 (101/126) ======================= q-point: (-0.58 -0.22 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( -2.929 -3.318 -21.851) 22.295 2.629 ( 7.820 -10.486 -11.077) 17.140 2.919 ( -2.257 3.462 13.972) 14.571 3.414 ( 0.062 -13.282 6.859) 14.949 3.469 ( 6.039 1.342 4.207) 7.481 4.004 ( 2.831 -12.252 -6.872) 14.330 4.451 ( 5.672 -17.878 -9.695) 21.113 5.230 ( -0.345 -11.748 13.364) 17.797 6.408 ( 16.193 -8.388 3.697) 18.608 7.164 ( 3.363 -31.139 4.978) 31.713 7.538 ( 10.010 -1.043 -4.670) 11.095 8.127 ( 1.619 -18.516 -1.755) 18.669 9.406 ( 33.529 -2.181 -0.687) 33.606 9.691 ( 2.976 16.669 -2.847) 17.170 10.029 ( -3.635 6.713 1.630) 7.806 10.596 ( -7.072 7.766 -2.462) 10.788 11.003 ( -3.298 -2.920 -0.857) 4.488 11.097 ( -7.790 -7.453 1.981) 10.962 11.131 ( 1.638 -8.389 -2.258) 8.840 11.598 ( 1.257 -9.138 16.671) 19.053 12.348 ( 7.427 8.015 -1.771) 11.069 12.864 ( -0.682 -6.300 -2.137) 6.688 15.559 ( 7.648 -21.612 -10.281) 25.125 16.145 ( 2.629 -15.856 9.486) 18.663 ======================= Grid point 272 (102/126) ======================= q-point: (-0.58 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( -1.036 1.036 -21.647) 21.697 2.599 ( 10.989 -10.989 -15.869) 22.211 2.920 ( -3.079 3.079 19.805) 20.278 3.240 ( 9.024 -9.024 6.320) 14.241 3.613 ( 4.253 -4.253 -4.474) 7.496 3.849 ( 6.744 -6.744 4.258) 10.445 4.336 ( 14.874 -14.874 -19.003) 28.347 5.105 ( 6.019 -6.019 18.342) 20.221 6.644 ( 15.821 -15.821 2.548) 22.519 6.721 ( 17.022 -17.022 6.508) 24.937 7.694 ( 7.232 -7.232 -7.551) 12.713 7.893 ( 10.678 -10.678 1.529) 15.178 9.890 ( 1.316 -1.316 -7.016) 7.259 9.904 ( 1.869 -1.869 -1.034) 2.839 10.151 ( 10.857 -10.857 -9.430) 18.018 10.501 ( 2.286 -2.286 6.724) 7.461 10.819 ( -1.792 1.792 2.151) 3.325 10.919 ( -5.401 5.401 4.288) 8.759 11.121 ( 0.891 -0.891 -0.563) 1.380 11.461 ( 5.626 -5.626 17.257) 19.003 12.626 ( 2.868 -2.868 -2.431) 4.729 12.680 ( 1.705 -1.705 -1.005) 2.612 15.417 ( 15.242 -15.242 -14.918) 26.214 15.989 ( 10.696 -10.696 13.627) 20.359 ======================= Grid point 281 (103/126) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( -0.000 3.932 0.000) 3.932 2.568 ( -0.000 11.886 0.000) 11.886 2.628 ( -0.000 16.811 0.000) 16.811 2.828 ( 0.000 -0.877 -0.000) 0.877 3.864 ( 0.000 -1.557 -0.000) 1.557 4.667 ( -0.000 1.280 0.000) 1.280 4.831 ( -0.000 6.853 0.000) 6.853 5.693 ( -0.000 1.009 0.000) 1.009 6.570 ( 0.000 -3.811 -0.000) 3.811 7.319 ( -0.000 5.838 0.000) 5.838 8.454 ( -0.000 4.272 0.000) 4.272 8.481 ( -0.000 11.674 0.000) 11.674 9.069 ( 0.000 -0.948 -0.000) 0.948 9.423 ( -0.000 0.338 0.000) 0.338 9.994 ( 0.000 -28.288 -0.000) 28.288 10.164 ( -0.000 3.714 0.000) 3.714 11.025 ( -0.000 9.241 0.000) 9.241 11.453 ( 0.000 -0.133 -0.000) 0.133 11.544 ( 0.000 -4.764 -0.000) 4.764 11.682 ( -0.000 5.394 0.000) 5.394 11.835 ( 0.000 -7.669 -0.000) 7.669 13.097 ( 0.000 -0.566 -0.000) 0.566 15.979 ( -0.000 15.091 0.000) 15.091 16.738 ( 0.000 -2.956 -0.000) 2.956 ======================= Grid point 282 (104/126) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( -4.111 2.574 0.000) 4.851 2.493 ( -11.036 2.865 -0.000) 11.402 3.002 ( 7.403 12.665 0.000) 14.670 3.098 ( 18.276 -2.764 0.000) 18.484 3.832 ( 4.430 -7.408 -0.000) 8.631 4.549 ( -3.251 -8.120 -0.000) 8.747 4.844 ( -2.662 -0.024 -0.000) 2.662 5.551 ( -7.861 -5.542 -0.000) 9.618 6.701 ( 19.588 -6.073 0.000) 20.508 7.540 ( 11.902 3.224 0.000) 12.331 8.298 ( 2.965 -20.921 -0.000) 21.130 8.663 ( 1.797 1.983 0.000) 2.677 9.429 ( 22.799 -3.178 0.000) 23.019 9.525 ( 13.592 -12.694 -0.000) 18.598 9.531 ( 1.286 9.470 0.000) 9.557 10.252 ( -8.048 10.738 0.000) 13.419 10.987 ( -12.009 4.320 -0.000) 12.763 11.305 ( -11.929 -6.586 -0.000) 13.627 11.606 ( 14.988 -2.261 0.000) 15.158 11.650 ( -2.797 -7.355 -0.000) 7.868 11.959 ( 7.449 10.558 0.000) 12.922 13.095 ( 2.991 -3.838 -0.000) 4.866 16.181 ( 6.296 -1.177 0.000) 6.405 16.641 ( 1.414 -8.694 -0.000) 8.808 ======================= Grid point 283 (105/126) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( -4.832 1.819 -0.000) 5.163 2.357 ( -6.298 1.233 -0.000) 6.418 3.312 ( 15.324 -9.102 -0.000) 17.824 3.377 ( 9.613 4.363 0.000) 10.557 3.735 ( 6.495 -9.400 -0.000) 11.426 4.266 ( -4.393 -11.632 -0.000) 12.434 4.856 ( 5.579 -0.232 0.000) 5.584 5.273 ( -3.733 -9.398 -0.000) 10.113 6.995 ( 25.059 -9.464 0.000) 26.786 7.763 ( 6.829 -17.180 -0.000) 18.488 7.960 ( 16.202 -13.305 -0.000) 20.965 8.537 ( 2.736 -16.824 -0.000) 17.045 9.447 ( 0.838 9.453 0.000) 9.490 9.762 ( -0.618 9.140 0.000) 9.161 10.241 ( -12.280 11.640 0.000) 16.920 10.365 ( 47.015 -1.193 0.000) 47.030 10.872 ( -16.969 -6.028 -0.000) 18.008 10.925 ( -2.867 5.030 0.000) 5.790 11.450 ( -2.917 -5.893 -0.000) 6.575 11.724 ( 10.001 -13.669 -0.000) 16.937 12.361 ( 10.781 10.494 0.000) 15.044 13.013 ( -0.866 -7.365 -0.000) 7.416 16.220 ( 12.914 -12.430 -0.000) 17.924 16.452 ( 5.219 -15.918 -0.000) 16.752 ======================= Grid point 285 (106/126) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -2.876 2.871 0.000) 4.063 2.300 ( -2.871 2.876 0.000) 4.063 3.407 ( 10.556 -11.127 0.000) 15.338 3.407 ( 11.127 -10.556 0.000) 15.338 3.929 ( -1.032 -9.439 0.000) 9.496 3.929 ( 9.439 1.032 0.000) 9.496 5.032 ( 2.671 -7.075 0.000) 7.562 5.032 ( 7.075 -2.671 0.000) 7.562 7.352 ( 7.679 -27.994 -0.000) 29.028 7.352 ( 27.994 -7.679 0.000) 29.028 8.232 ( 6.305 -17.149 -0.000) 18.271 8.232 ( 17.149 -6.305 0.000) 18.271 9.706 ( -12.381 0.427 -0.000) 12.388 9.706 ( -0.427 12.381 0.000) 12.388 10.431 ( -16.036 -1.207 -0.000) 16.081 10.431 ( 1.207 16.036 0.000) 16.081 10.966 ( 0.950 -6.494 -0.000) 6.563 10.966 ( 6.494 -0.950 0.000) 6.563 11.468 ( 9.712 -16.826 -0.000) 19.428 11.468 ( 16.826 -9.712 0.000) 19.428 12.756 ( -6.681 -10.437 -0.000) 12.392 12.756 ( 10.437 6.681 0.000) 12.392 16.272 ( 13.841 -15.650 0.000) 20.892 16.272 ( 15.650 -13.841 0.000) 20.892 ======================= Grid point 317 (107/126) ======================= q-point: (-0.35 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 0.000 3.534 -22.582) 22.857 1.741 ( 0.000 -11.186 -20.315) 23.191 2.673 ( 0.000 -21.569 -29.400) 36.463 3.204 ( -0.000 -1.259 4.662) 4.829 3.225 ( -0.000 -5.547 7.775) 9.551 3.478 ( 0.000 -0.478 -0.792) 0.925 3.577 ( 0.000 -7.327 1.185) 7.422 5.333 ( -0.000 -1.229 22.770) 22.803 6.105 ( -0.000 -3.923 7.858) 8.783 6.251 ( -0.000 -17.463 9.333) 19.801 7.253 ( 0.000 -0.978 -9.228) 9.280 7.363 ( 0.000 -11.299 -8.196) 13.958 9.059 ( -0.000 -0.069 2.671) 2.672 9.317 ( 0.000 -22.276 -1.528) 22.328 10.505 ( -0.000 19.352 5.765) 20.192 10.812 ( 0.000 -3.389 -1.798) 3.837 10.906 ( -0.000 2.217 3.081) 3.795 11.210 ( -0.000 3.729 11.911) 12.481 11.243 ( -0.000 -0.797 8.603) 8.640 11.652 ( -0.000 -5.335 21.615) 22.264 12.411 ( 0.000 2.811 -5.663) 6.322 12.520 ( 0.000 -7.272 -4.468) 8.535 14.459 ( 0.000 -9.231 -21.971) 23.831 15.832 ( -0.000 -9.770 13.348) 16.542 ======================= Grid point 328 (108/126) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 0.000 -3.915 -24.280) 24.593 2.542 ( 0.000 -10.597 -7.800) 13.158 2.940 ( -0.000 3.509 9.698) 10.313 3.392 ( -0.000 -0.960 12.106) 12.144 3.443 ( -0.000 -10.541 4.341) 11.400 3.961 ( 0.000 -12.806 -13.155) 18.359 4.396 ( 0.000 -20.898 -6.416) 21.861 5.237 ( -0.000 -14.323 13.198) 19.476 6.237 ( -0.000 -7.522 4.010) 8.524 7.130 ( 0.000 -31.294 5.210) 31.725 7.432 ( 0.000 -0.147 -4.909) 4.912 8.114 ( 0.000 -18.879 -2.878) 19.097 9.028 ( -0.000 -0.721 1.677) 1.825 9.672 ( -0.000 16.800 -3.664) 17.195 10.063 ( -0.000 6.897 2.686) 7.401 10.682 ( -0.000 9.356 -3.099) 9.856 11.044 ( 0.000 -11.424 -4.685) 12.347 11.061 ( 0.000 -7.259 0.429) 7.272 11.225 ( -0.000 -4.463 2.513) 5.122 11.582 ( -0.000 -7.276 17.484) 18.938 12.267 ( -0.000 8.252 -2.494) 8.621 12.868 ( 0.000 -5.463 -2.100) 5.853 15.480 ( 0.000 -22.359 -9.788) 24.408 16.122 ( -0.000 -16.502 8.967) 18.781 ======================= Grid point 329 (109/126) ======================= q-point: (-0.54 -0.26 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -2.246 0.568 -23.549) 23.662 2.400 ( 8.376 -11.731 -13.577) 19.802 2.963 ( -0.434 1.080 16.459) 16.500 3.152 ( -1.482 -12.039 7.467) 14.244 3.478 ( 8.116 -0.536 -1.348) 8.245 3.768 ( 2.733 -11.046 -2.008) 11.555 4.066 ( 10.582 -19.565 -19.638) 29.672 5.010 ( 3.312 -9.644 21.412) 23.716 6.253 ( 15.528 -6.838 4.369) 17.520 6.580 ( 3.700 -26.388 5.460) 27.200 7.513 ( 8.473 -1.325 -5.562) 10.221 7.781 ( 2.285 -15.601 -2.559) 15.974 9.364 ( 31.125 -1.896 -0.882) 31.195 9.924 ( 0.587 -17.842 -6.912) 19.143 10.074 ( -0.220 16.863 -1.415) 16.924 10.647 ( -12.104 -2.883 4.457) 13.217 10.874 ( -1.662 1.329 0.848) 2.291 11.033 ( -0.093 -3.310 0.034) 3.312 11.088 ( -1.672 2.164 5.050) 5.744 11.413 ( 0.213 -8.351 16.596) 18.580 12.481 ( 6.704 5.285 -2.427) 8.875 12.720 ( -1.720 -7.858 -1.715) 8.225 15.178 ( 8.482 -15.549 -16.173) 23.985 15.838 ( 4.538 -13.881 14.137) 20.325 ======================= Grid point 339 (110/126) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( -0.000 2.574 0.000) 2.574 2.730 ( -0.000 4.278 0.000) 4.278 2.784 ( 0.000 -3.341 -0.000) 3.341 2.925 ( -0.000 13.011 0.000) 13.011 3.785 ( 0.000 -6.270 -0.000) 6.270 4.583 ( 0.000 -8.386 -0.000) 8.386 4.878 ( 0.000 -2.268 -0.000) 2.268 5.655 ( 0.000 -6.059 -0.000) 6.059 6.475 ( 0.000 -5.649 -0.000) 5.649 7.413 ( -0.000 3.616 0.000) 3.616 8.268 ( 0.000 -21.388 -0.000) 21.388 8.652 ( -0.000 3.065 0.000) 3.065 9.050 ( 0.000 -0.999 -0.000) 0.999 9.505 ( 0.000 -17.421 -0.000) 17.421 9.521 ( -0.000 10.356 0.000) 10.356 10.331 ( -0.000 10.762 0.000) 10.762 11.219 ( -0.000 8.839 0.000) 8.839 11.348 ( 0.000 -7.429 -0.000) 7.429 11.439 ( 0.000 -5.678 -0.000) 5.678 11.673 ( 0.000 -8.527 -0.000) 8.527 11.881 ( -0.000 11.502 0.000) 11.502 13.058 ( 0.000 -2.957 -0.000) 2.957 16.117 ( 0.000 -1.362 -0.000) 1.362 16.630 ( 0.000 -8.470 -0.000) 8.470 ======================= Grid point 340 (111/126) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -3.832 1.174 -0.000) 4.008 2.509 ( -9.042 -0.732 -0.000) 9.071 3.003 ( 15.155 -6.646 -0.000) 16.548 3.212 ( 6.237 8.019 0.000) 10.159 3.645 ( 2.702 -10.711 -0.000) 11.046 4.338 ( -2.626 -12.511 -0.000) 12.784 4.774 ( 2.611 -6.639 -0.000) 7.134 5.368 ( -5.374 -12.790 -0.000) 13.873 6.549 ( 18.193 -8.706 -0.000) 20.169 7.576 ( 10.032 -0.119 0.000) 10.033 7.760 ( 4.535 -30.037 -0.000) 30.378 8.504 ( 0.574 -16.144 -0.000) 16.155 9.424 ( 8.929 6.179 0.000) 10.858 9.459 ( 30.211 1.192 0.000) 30.234 9.773 ( -0.607 13.304 0.000) 13.318 10.462 ( -8.180 9.731 0.000) 12.713 11.031 ( -8.159 0.285 -0.000) 8.164 11.176 ( -12.550 -6.069 -0.000) 13.940 11.502 ( -1.153 -7.510 -0.000) 7.598 11.509 ( 11.399 -8.320 -0.000) 14.112 12.177 ( 7.033 10.538 0.000) 12.669 13.003 ( 1.234 -5.232 -0.000) 5.375 16.016 ( 7.128 -14.111 -0.000) 15.809 16.395 ( 1.080 -15.871 -0.000) 15.908 ======================= Grid point 342 (112/126) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( -3.734 1.676 0.000) 4.093 2.375 ( -4.489 0.956 -0.000) 4.590 3.124 ( 14.480 -9.026 -0.000) 17.063 3.277 ( 4.029 -12.772 -0.000) 13.393 3.680 ( 11.656 2.783 0.000) 11.983 4.012 ( -3.504 -13.519 -0.000) 13.966 4.811 ( 11.384 -3.880 0.000) 12.027 5.036 ( -0.203 -14.130 -0.000) 14.132 6.804 ( 25.694 -9.257 0.000) 27.310 7.214 ( 6.190 -30.429 -0.000) 31.052 7.863 ( 16.883 -2.432 0.000) 17.058 8.169 ( 2.242 -18.614 -0.000) 18.749 9.705 ( 0.574 14.538 0.000) 14.550 9.915 ( -7.750 5.560 0.000) 9.538 10.315 ( 42.817 -2.712 0.000) 42.903 10.469 ( -5.748 10.045 0.000) 11.573 10.811 ( -13.289 -0.246 -0.000) 13.291 10.968 ( -1.114 -4.019 -0.000) 4.171 11.328 ( -1.319 -6.296 -0.000) 6.433 11.354 ( 5.906 -19.838 -0.000) 20.698 12.546 ( 10.277 7.826 0.000) 12.918 12.852 ( -3.007 -8.689 -0.000) 9.195 15.935 ( 15.298 -14.183 -0.000) 20.861 16.091 ( 5.961 -19.465 -0.000) 20.357 ======================= Grid point 376 (113/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 0.000 -0.000 -22.134) 22.134 1.622 ( 0.000 -0.000 -22.134) 22.134 2.437 ( 0.000 -0.000 -37.075) 37.075 3.167 ( -0.000 0.000 8.003) 8.003 3.167 ( -0.000 0.000 8.003) 8.003 3.496 ( -0.000 0.000 1.220) 1.220 3.514 ( -0.000 0.000 2.026) 2.026 5.323 ( -0.000 0.000 24.521) 24.521 6.064 ( -0.000 0.000 7.951) 7.951 6.064 ( -0.000 0.000 7.951) 7.951 7.242 ( 0.000 -0.000 -9.460) 9.460 7.242 ( 0.000 -0.000 -9.460) 9.460 9.058 ( -0.000 0.000 2.793) 2.793 9.058 ( -0.000 0.000 2.793) 2.793 10.778 ( 0.000 -0.000 -2.059) 2.059 10.778 ( 0.000 -0.000 -2.059) 2.059 10.878 ( -0.000 0.000 15.306) 15.306 11.235 ( -0.000 0.000 9.039) 9.039 11.235 ( -0.000 0.000 9.039) 9.039 11.606 ( -0.000 0.000 22.425) 22.425 12.439 ( 0.000 -0.000 -5.781) 5.781 12.439 ( 0.000 -0.000 -5.781) 5.781 14.369 ( 0.000 -0.000 -23.254) 23.254 15.727 ( -0.000 0.000 11.270) 11.270 ======================= Grid point 387 (114/126) ======================= q-point: (-0.49 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 0.000 0.334 -24.862) 24.865 2.305 ( 0.000 -12.392 -11.293) 16.766 2.957 ( -0.000 -1.860 15.340) 15.452 3.234 ( -0.000 -9.865 6.249) 11.678 3.345 ( 0.000 -3.238 0.634) 3.299 3.731 ( 0.000 -9.902 -8.844) 13.277 3.960 ( 0.000 -21.410 -15.054) 26.173 4.977 ( -0.000 -11.041 22.252) 24.841 6.092 ( -0.000 -6.747 4.343) 8.024 6.544 ( 0.000 -26.545 5.661) 27.142 7.421 ( 0.000 -0.747 -5.550) 5.600 7.761 ( 0.000 -15.895 -3.889) 16.364 9.015 ( -0.000 -0.543 2.061) 2.131 9.916 ( 0.000 -18.217 -7.294) 19.622 10.078 ( -0.000 16.475 -0.458) 16.481 10.835 ( -0.000 5.710 0.671) 5.749 10.896 ( -0.000 0.091 5.006) 5.007 10.934 ( 0.000 -5.332 -1.136) 5.452 11.148 ( -0.000 -3.217 4.493) 5.526 11.415 ( -0.000 -8.482 17.355) 19.317 12.408 ( 0.000 5.785 -2.779) 6.418 12.736 ( 0.000 -7.537 -2.002) 7.798 15.091 ( 0.000 -15.548 -16.028) 22.330 15.795 ( -0.000 -15.152 13.682) 20.415 ======================= Grid point 388 (115/126) ======================= q-point: (-0.49 -0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -1.202 1.202 -20.761) 20.830 2.189 ( 8.756 -8.756 -14.808) 19.304 2.958 ( 3.789 -3.789 5.752) 7.861 3.001 ( -0.846 0.846 13.020) 13.075 3.418 ( 7.626 -7.626 -5.153) 11.953 3.580 ( 6.041 -6.041 3.290) 9.155 3.744 ( 10.528 -10.528 -24.832) 28.954 4.862 ( 4.958 -4.958 27.408) 28.290 6.136 ( 9.306 -9.306 4.452) 13.894 6.157 ( 10.432 -10.432 5.392) 15.707 7.476 ( 3.722 -3.722 -6.352) 8.250 7.539 ( 6.623 -6.623 -3.750) 10.089 9.304 ( 14.235 -14.235 -1.578) 20.193 9.379 ( 16.375 -16.375 0.434) 23.162 10.386 ( -10.042 10.042 -3.339) 14.589 10.675 ( -7.145 7.145 4.450) 11.041 10.958 ( -3.444 3.444 3.366) 5.920 10.980 ( 2.047 -2.047 -1.857) 3.440 11.113 ( 0.435 -0.435 7.975) 7.999 11.289 ( 3.502 -3.502 15.952) 16.703 12.546 ( 1.130 -1.130 -3.412) 3.768 12.584 ( 2.547 -2.547 -1.604) 3.942 14.946 ( 7.820 -7.820 -19.102) 22.072 15.624 ( 7.082 -7.082 15.425) 18.392 ======================= Grid point 398 (116/126) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( -0.000 0.746 0.000) 0.746 2.706 ( 0.000 -4.124 -0.000) 4.124 2.742 ( 0.000 -2.929 -0.000) 2.929 3.147 ( -0.000 9.214 0.000) 9.214 3.619 ( 0.000 -10.066 -0.000) 10.066 4.365 ( 0.000 -12.906 -0.000) 12.906 4.749 ( 0.000 -10.131 -0.000) 10.131 5.438 ( 0.000 -15.316 -0.000) 15.316 6.347 ( 0.000 -7.120 -0.000) 7.120 7.465 ( -0.000 1.656 0.000) 1.656 7.719 ( 0.000 -31.286 -0.000) 31.286 8.506 ( 0.000 -16.093 -0.000) 16.093 9.029 ( 0.000 -1.026 -0.000) 1.026 9.426 ( -0.000 8.340 0.000) 8.340 9.780 ( -0.000 14.222 0.000) 14.222 10.543 ( -0.000 9.907 0.000) 9.907 11.195 ( 0.000 -7.522 -0.000) 7.522 11.318 ( 0.000 -0.455 -0.000) 0.455 11.321 ( 0.000 -6.103 -0.000) 6.103 11.500 ( 0.000 -8.598 -0.000) 8.598 12.103 ( -0.000 10.465 0.000) 10.465 12.987 ( 0.000 -4.150 -0.000) 4.150 15.944 ( 0.000 -14.829 -0.000) 14.829 16.387 ( 0.000 -15.816 -0.000) 15.816 ======================= Grid point 400 (117/126) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -2.493 -0.373 -0.000) 2.520 2.482 ( -6.239 -1.791 -0.000) 6.491 2.849 ( 12.607 -7.949 -0.000) 14.903 3.254 ( -1.400 -6.873 -0.000) 7.014 3.484 ( 7.618 -1.948 0.000) 7.863 4.065 ( -1.791 -14.491 -0.000) 14.602 4.601 ( 8.740 -9.915 -0.000) 13.217 5.051 ( -1.246 -18.458 -0.000) 18.500 6.371 ( 16.479 -8.801 -0.000) 18.682 7.114 ( 3.546 -31.560 -0.000) 31.759 7.587 ( 10.089 -0.565 0.000) 10.105 8.143 ( 0.467 -18.322 -0.000) 18.328 9.413 ( 36.148 -1.990 0.000) 36.203 9.721 ( 1.800 18.189 0.000) 18.278 10.013 ( -2.584 9.176 0.000) 9.533 10.623 ( -7.832 5.552 0.000) 9.601 11.008 ( -2.786 -3.255 -0.000) 4.284 11.072 ( -10.998 -4.147 -0.000) 11.754 11.237 ( 5.659 -17.636 -0.000) 18.522 11.353 ( -0.131 -7.295 -0.000) 7.296 12.367 ( 6.995 8.335 0.000) 10.881 12.885 ( -0.629 -6.693 -0.000) 6.722 15.688 ( 8.869 -16.646 -0.000) 18.861 16.024 ( 1.354 -20.467 -0.000) 20.511 ======================= Grid point 402 (118/126) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -1.360 1.353 0.000) 1.919 2.399 ( -1.353 1.360 0.000) 1.919 2.991 ( 6.873 -10.648 0.000) 12.674 2.991 ( 10.648 -6.873 0.000) 12.674 3.742 ( -0.698 -11.251 0.000) 11.273 3.742 ( 11.251 0.698 0.000) 11.273 4.724 ( 8.601 -12.200 0.000) 14.927 4.724 ( 12.200 -8.601 -0.000) 14.927 6.637 ( 7.375 -26.015 -0.000) 27.040 6.637 ( 26.015 -7.375 0.000) 27.040 7.824 ( 2.923 -14.072 -0.000) 14.373 7.824 ( 14.072 -2.923 0.000) 14.373 9.943 ( -6.588 -7.183 -0.000) 9.747 9.943 ( 7.183 6.588 0.000) 9.747 10.338 ( -5.404 -25.470 -0.000) 26.037 10.338 ( 25.470 5.404 0.000) 26.037 10.840 ( -5.160 3.490 0.000) 6.229 10.840 ( -3.490 5.160 0.000) 6.229 11.200 ( 1.881 -4.359 0.000) 4.747 11.200 ( 4.359 -1.881 0.000) 4.747 12.671 ( -4.528 -8.975 -0.000) 10.053 12.671 ( 8.975 4.528 0.000) 10.053 15.710 ( 11.150 -14.365 0.000) 18.185 15.710 ( 14.365 -11.150 -0.000) 18.185 ======================= Grid point 447 (119/126) ======================= q-point: (-0.45 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 0.000 -0.149 -19.293) 19.293 2.084 ( 0.000 -8.685 -13.838) 16.337 2.915 ( -0.000 0.277 7.047) 7.053 3.070 ( -0.000 -6.133 7.343) 9.568 3.254 ( 0.000 -7.566 -8.884) 11.669 3.537 ( 0.000 -9.703 2.602) 10.046 3.649 ( 0.000 -6.997 -20.667) 21.820 4.813 ( -0.000 -5.284 29.385) 29.856 5.981 ( -0.000 -4.049 4.476) 6.036 6.108 ( 0.000 -16.143 5.078) 16.923 7.407 ( 0.000 -0.610 -5.951) 5.982 7.501 ( 0.000 -9.618 -5.253) 10.959 9.007 ( -0.000 -0.287 2.323) 2.341 9.334 ( 0.000 -29.416 -0.418) 29.419 10.465 ( -0.000 18.332 -2.110) 18.453 10.852 ( 0.000 -2.780 -2.171) 3.527 10.894 ( -0.000 -0.481 0.398) 0.624 10.991 ( -0.000 6.551 8.866) 11.024 11.099 ( -0.000 -1.673 5.798) 6.035 11.264 ( -0.000 -6.510 16.366) 17.613 12.496 ( 0.000 2.987 -2.957) 4.203 12.592 ( 0.000 -6.068 -2.643) 6.619 14.867 ( 0.000 -7.240 -19.460) 20.763 15.555 ( -0.000 -8.280 14.973) 17.110 ======================= Grid point 458 (120/126) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 0.000 -1.683 -0.000) 1.683 2.624 ( 0.000 -8.458 -0.000) 8.458 2.640 ( 0.000 -1.907 -0.000) 1.907 3.289 ( -0.000 4.796 0.000) 4.796 3.396 ( 0.000 -11.905 -0.000) 11.905 4.083 ( 0.000 -14.999 -0.000) 14.999 4.505 ( 0.000 -13.233 -0.000) 13.233 5.068 ( 0.000 -20.922 -0.000) 20.922 6.197 ( 0.000 -7.744 -0.000) 7.744 7.078 ( 0.000 -31.798 -0.000) 31.798 7.483 ( -0.000 0.230 0.000) 0.230 8.142 ( 0.000 -18.494 -0.000) 18.494 9.009 ( 0.000 -0.948 -0.000) 0.948 9.712 ( -0.000 18.402 0.000) 18.402 10.036 ( -0.000 9.468 0.000) 9.468 10.712 ( -0.000 6.626 0.000) 6.626 11.056 ( 0.000 -6.300 -0.000) 6.300 11.159 ( 0.000 -15.074 -0.000) 15.074 11.201 ( 0.000 -5.660 -0.000) 5.660 11.339 ( 0.000 -7.369 -0.000) 7.369 12.292 ( -0.000 8.419 0.000) 8.419 12.889 ( 0.000 -5.752 -0.000) 5.752 15.597 ( 0.000 -17.687 -0.000) 17.687 16.014 ( 0.000 -20.764 -0.000) 20.764 ======================= Grid point 460 (121/126) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 0.861 -3.092 -0.000) 3.210 2.424 ( -0.653 -4.788 -0.000) 4.832 2.745 ( 9.217 -0.563 0.000) 9.234 3.030 ( -6.725 -12.034 -0.000) 13.786 3.500 ( 11.079 0.992 0.000) 11.124 3.775 ( -0.841 -14.230 -0.000) 14.255 4.413 ( 13.114 -8.063 -0.000) 15.394 4.657 ( 2.182 -20.075 -0.000) 20.194 6.209 ( 15.630 -7.082 -0.000) 17.159 6.526 ( 3.825 -26.410 -0.000) 26.685 7.572 ( 9.098 -0.777 0.000) 9.132 7.804 ( 0.496 -15.144 -0.000) 15.153 9.374 ( 34.269 -1.751 0.000) 34.314 9.983 ( 0.370 -19.464 -0.000) 19.468 10.121 ( 0.941 20.931 0.000) 20.952 10.577 ( -13.399 -8.445 -0.000) 15.838 10.893 ( -2.369 0.722 -0.000) 2.476 11.010 ( -7.818 -2.271 -0.000) 8.142 11.068 ( 6.849 -0.782 0.000) 6.893 11.212 ( -0.097 -6.820 -0.000) 6.821 12.506 ( 6.584 5.625 0.000) 8.660 12.737 ( -2.042 -7.896 -0.000) 8.156 15.419 ( 10.596 -9.505 -0.000) 14.234 15.618 ( 2.136 -19.134 -0.000) 19.252 ======================= Grid point 508 (122/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 0.000 -0.000 -14.820) 14.820 1.992 ( 0.000 -0.000 -14.820) 14.820 3.006 ( -0.000 0.000 7.674) 7.674 3.006 ( -0.000 0.000 7.674) 7.674 3.067 ( 0.000 -0.000 -23.499) 23.499 3.448 ( -0.000 0.000 4.700) 4.700 3.595 ( 0.000 -0.000 -15.019) 15.019 4.762 ( -0.000 0.000 31.816) 31.816 5.939 ( -0.000 0.000 4.508) 4.508 5.939 ( -0.000 0.000 4.508) 4.508 7.400 ( 0.000 -0.000 -6.088) 6.088 7.400 ( 0.000 -0.000 -6.088) 6.088 9.004 ( -0.000 0.000 2.416) 2.416 9.004 ( -0.000 0.000 2.416) 2.416 10.724 ( -0.000 0.000 0.383) 0.383 10.824 ( 0.000 -0.000 -2.526) 2.526 10.824 ( 0.000 -0.000 -2.526) 2.526 11.082 ( -0.000 0.000 6.248) 6.248 11.082 ( -0.000 0.000 6.248) 6.248 11.177 ( -0.000 0.000 20.215) 20.215 12.526 ( 0.000 -0.000 -3.017) 3.017 12.526 ( 0.000 -0.000 -3.017) 3.017 14.794 ( 0.000 -0.000 -20.049) 20.049 15.473 ( -0.000 0.000 14.453) 14.453 ======================= Grid point 521 (123/126) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( 0.000 -5.552 -0.000) 5.552 2.426 ( 0.000 -10.611 -0.000) 10.611 2.652 ( -0.000 3.513 0.000) 3.513 3.163 ( 0.000 -10.869 -0.000) 10.869 3.339 ( -0.000 0.495 0.000) 0.495 3.782 ( 0.000 -14.784 -0.000) 14.784 4.268 ( 0.000 -9.434 -0.000) 9.434 4.636 ( 0.000 -21.367 -0.000) 21.367 6.048 ( 0.000 -6.846 -0.000) 6.846 6.487 ( 0.000 -26.481 -0.000) 26.481 7.479 ( 0.000 -0.480 -0.000) 0.480 7.800 ( 0.000 -15.243 -0.000) 15.243 8.992 ( 0.000 -0.723 -0.000) 0.723 9.976 ( 0.000 -21.608 -0.000) 21.608 10.117 ( -0.000 21.278 0.000) 21.278 10.755 ( 0.000 -1.369 -0.000) 1.369 10.936 ( 0.000 -0.440 -0.000) 0.440 10.948 ( 0.000 -4.421 -0.000) 4.421 11.101 ( 0.000 -4.300 -0.000) 4.300 11.205 ( 0.000 -6.371 -0.000) 6.371 12.436 ( -0.000 5.900 0.000) 5.900 12.757 ( 0.000 -7.307 -0.000) 7.307 15.310 ( 0.000 -10.188 -0.000) 10.188 15.600 ( 0.000 -19.522 -0.000) 19.522 ======================= Grid point 523 (124/126) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 5.640 -5.640 0.000) 7.976 2.306 ( 5.640 -5.640 -0.000) 7.976 2.841 ( -8.772 -6.165 -0.000) 10.722 2.841 ( 6.165 8.772 0.000) 10.722 3.505 ( 1.277 -11.553 -0.000) 11.623 3.505 ( 11.553 -1.277 0.000) 11.623 4.297 ( 7.991 -9.981 0.000) 12.785 4.297 ( 9.981 -7.991 0.000) 12.785 6.097 ( 3.988 -15.575 -0.000) 16.078 6.097 ( 15.575 -3.988 0.000) 16.078 7.559 ( 0.808 -8.522 -0.000) 8.561 7.559 ( 8.522 -0.808 0.000) 8.561 9.347 ( 1.118 -32.571 -0.000) 32.590 9.347 ( 32.571 -1.118 0.000) 32.590 10.522 ( -15.781 2.887 0.000) 16.042 10.522 ( -2.887 15.781 0.000) 16.042 10.974 ( -3.491 -0.404 0.000) 3.514 10.974 ( 0.404 3.491 0.000) 3.514 11.071 ( 1.656 -5.727 0.000) 5.962 11.071 ( 5.727 -1.656 0.000) 5.962 12.590 ( -2.696 -5.918 -0.000) 6.504 12.590 ( 5.918 2.696 0.000) 6.504 15.303 ( 6.062 -8.166 0.000) 10.170 15.303 ( 8.166 -6.062 0.000) 10.170 ======================= Grid point 583 (125/126) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 0.000 -7.650 -0.000) 7.650 2.245 ( 0.000 -7.603 -0.000) 7.603 2.781 ( -0.000 8.865 0.000) 8.865 2.984 ( 0.000 -6.595 -0.000) 6.595 3.333 ( 0.000 -0.404 -0.000) 0.404 3.502 ( 0.000 -13.011 -0.000) 13.011 4.143 ( 0.000 -3.441 -0.000) 3.441 4.264 ( 0.000 -14.457 -0.000) 14.457 5.936 ( 0.000 -4.081 -0.000) 4.081 6.057 ( 0.000 -15.725 -0.000) 15.725 7.468 ( 0.000 -0.469 -0.000) 0.469 7.554 ( 0.000 -8.873 -0.000) 8.873 8.981 ( 0.000 -0.385 -0.000) 0.385 9.338 ( 0.000 -32.220 -0.000) 32.220 10.526 ( -0.000 19.004 0.000) 19.004 10.803 ( -0.000 3.938 0.000) 3.938 10.881 ( 0.000 -2.250 -0.000) 2.250 10.983 ( -0.000 2.589 0.000) 2.589 11.034 ( 0.000 -2.296 -0.000) 2.296 11.066 ( 0.000 -8.195 -0.000) 8.195 12.526 ( -0.000 3.046 0.000) 3.046 12.618 ( 0.000 -5.764 -0.000) 5.764 15.186 ( 0.000 -2.999 -0.000) 2.999 15.280 ( 0.000 -11.629 -0.000) 11.629 ======================= Grid point 646 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 0.000 -0.000 -0.000) 0.000 2.153 ( 0.000 -0.000 -0.000) 0.000 2.916 ( 0.000 -0.000 -0.000) 0.000 2.916 ( 0.000 -0.000 -0.000) 0.000 3.330 ( 0.000 -0.000 -7.524) 7.524 3.330 ( -0.000 0.000 7.524) 7.524 4.112 ( 0.000 -0.000 -32.786) 32.786 4.112 ( -0.000 0.000 32.786) 32.786 5.894 ( 0.000 -0.000 -0.000) 0.000 5.894 ( 0.000 -0.000 -0.000) 0.000 7.463 ( 0.000 -0.000 -0.000) 0.000 7.463 ( 0.000 -0.000 -0.000) 0.000 8.977 ( 0.000 -0.000 -0.000) 0.000 8.977 ( 0.000 -0.000 -0.000) 0.000 10.848 ( 0.000 -0.000 -12.341) 12.341 10.848 ( -0.000 0.000 12.341) 12.341 10.859 ( 0.000 -0.000 -0.000) 0.000 10.859 ( 0.000 -0.000 -0.000) 0.000 11.011 ( -0.000 0.000 0.000) 0.000 11.011 ( -0.000 0.000 0.000) 0.000 12.556 ( 0.000 -0.000 -0.000) 0.000 12.556 ( 0.000 -0.000 -0.000) 0.000 15.161 ( 0.000 -0.000 -17.260) 17.260 15.161 ( -0.000 0.000 17.260) 17.260 =================== 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 11492.427 11492.427 7887.375 0.000 -0.000 0.000 3/29040 20.0 718.964 718.964 508.244 0.000 -0.000 0.000 3/29040 30.0 241.110 241.110 190.588 0.000 -0.000 0.000 3/29040 40.0 135.406 135.406 117.660 0.000 -0.000 0.000 3/29040 50.0 92.946 92.946 85.457 0.000 -0.000 0.000 3/29040 60.0 70.098 70.098 66.463 0.000 -0.000 0.000 3/29040 70.0 55.737 55.737 53.642 0.000 -0.000 0.000 3/29040 80.0 45.898 45.898 44.407 0.000 -0.000 0.000 3/29040 90.0 38.790 38.790 37.515 0.000 -0.000 0.000 3/29040 100.0 33.464 33.464 32.247 0.000 -0.000 0.000 3/29040 110.0 29.358 29.358 28.140 0.000 -0.000 0.000 3/29040 120.0 26.117 26.117 24.882 0.000 -0.000 0.000 3/29040 130.0 23.507 23.507 22.256 0.000 -0.000 0.000 3/29040 140.0 21.367 21.367 20.106 0.000 -0.000 0.000 3/29040 150.0 19.585 19.585 18.322 0.000 -0.000 0.000 3/29040 160.0 18.080 18.080 16.822 0.000 -0.000 0.000 3/29040 170.0 16.794 16.794 15.547 0.000 -0.000 0.000 3/29040 180.0 15.683 15.683 14.451 0.000 -0.000 0.000 3/29040 190.0 14.713 14.713 13.500 0.000 -0.000 0.000 3/29040 200.0 13.860 13.860 12.667 0.000 -0.000 0.000 3/29040 210.0 13.103 13.103 11.933 0.000 -0.000 0.000 3/29040 220.0 12.427 12.427 11.281 0.000 -0.000 0.000 3/29040 230.0 11.820 11.820 10.698 0.000 -0.000 0.000 3/29040 240.0 11.271 11.271 10.174 0.000 -0.000 0.000 3/29040 250.0 10.772 10.772 9.700 0.000 -0.000 0.000 3/29040 260.0 10.317 10.317 9.269 0.000 -0.000 0.000 3/29040 270.0 9.900 9.900 8.876 0.000 -0.000 0.000 3/29040 280.0 9.517 9.517 8.516 0.000 -0.000 0.000 3/29040 290.0 9.162 9.162 8.185 0.000 -0.000 0.000 3/29040 300.0 8.834 8.834 7.879 0.000 -0.000 0.000 3/29040 310.0 8.530 8.530 7.596 0.000 -0.000 0.000 3/29040 320.0 8.246 8.246 7.334 0.000 -0.000 0.000 3/29040 330.0 7.981 7.981 7.089 0.000 -0.000 0.000 3/29040 340.0 7.733 7.733 6.860 0.000 -0.000 0.000 3/29040 350.0 7.500 7.500 6.647 0.000 -0.000 0.000 3/29040 360.0 7.281 7.281 6.446 0.000 -0.000 0.000 3/29040 370.0 7.074 7.074 6.257 0.000 -0.000 0.000 3/29040 380.0 6.880 6.880 6.080 0.000 -0.000 0.000 3/29040 390.0 6.696 6.696 5.912 0.000 -0.000 0.000 3/29040 400.0 6.521 6.521 5.754 0.000 -0.000 0.000 3/29040 410.0 6.356 6.356 5.604 0.000 -0.000 0.000 3/29040 420.0 6.199 6.199 5.462 0.000 -0.000 0.000 3/29040 430.0 6.050 6.050 5.327 0.000 -0.000 0.000 3/29040 440.0 5.908 5.908 5.199 0.000 -0.000 0.000 3/29040 450.0 5.772 5.772 5.077 0.000 -0.000 0.000 3/29040 460.0 5.643 5.643 4.961 0.000 -0.000 0.000 3/29040 470.0 5.519 5.519 4.850 0.000 -0.000 0.000 3/29040 480.0 5.401 5.401 4.744 0.000 -0.000 0.000 3/29040 490.0 5.288 5.288 4.642 0.000 -0.000 0.000 3/29040 500.0 5.179 5.179 4.545 0.000 -0.000 0.000 3/29040 510.0 5.075 5.075 4.452 0.000 -0.000 0.000 3/29040 520.0 4.975 4.975 4.363 0.000 -0.000 0.000 3/29040 530.0 4.879 4.879 4.277 0.000 -0.000 0.000 3/29040 540.0 4.787 4.787 4.195 0.000 -0.000 0.000 3/29040 550.0 4.698 4.698 4.115 0.000 -0.000 0.000 3/29040 560.0 4.612 4.612 4.039 0.000 -0.000 0.000 3/29040 570.0 4.530 4.530 3.966 0.000 -0.000 0.000 3/29040 580.0 4.450 4.450 3.895 0.000 -0.000 0.000 3/29040 590.0 4.373 4.373 3.827 0.000 -0.000 0.000 3/29040 600.0 4.299 4.299 3.761 0.000 -0.000 0.000 3/29040 610.0 4.228 4.228 3.697 0.000 -0.000 0.000 3/29040 620.0 4.158 4.158 3.636 0.000 -0.000 0.000 3/29040 630.0 4.091 4.091 3.577 0.000 -0.000 0.000 3/29040 640.0 4.026 4.026 3.519 0.000 -0.000 0.000 3/29040 650.0 3.963 3.963 3.463 0.000 -0.000 0.000 3/29040 660.0 3.902 3.902 3.410 0.000 -0.000 0.000 3/29040 670.0 3.843 3.843 3.357 0.000 -0.000 0.000 3/29040 680.0 3.786 3.786 3.307 0.000 -0.000 0.000 3/29040 690.0 3.731 3.731 3.258 0.000 -0.000 0.000 3/29040 700.0 3.677 3.677 3.210 0.000 -0.000 0.000 3/29040 710.0 3.624 3.624 3.164 0.000 -0.000 0.000 3/29040 720.0 3.573 3.573 3.119 0.000 -0.000 0.000 3/29040 730.0 3.524 3.524 3.075 0.000 -0.000 0.000 3/29040 740.0 3.475 3.475 3.033 0.000 -0.000 0.000 3/29040 750.0 3.429 3.429 2.991 0.000 -0.000 0.000 3/29040 760.0 3.383 3.383 2.951 0.000 -0.000 0.000 3/29040 770.0 3.339 3.339 2.912 0.000 -0.000 0.000 3/29040 780.0 3.295 3.295 2.874 0.000 -0.000 0.000 3/29040 790.0 3.253 3.253 2.837 0.000 -0.000 0.000 3/29040 800.0 3.212 3.212 2.801 0.000 -0.000 0.000 3/29040 810.0 3.172 3.172 2.766 0.000 -0.000 0.000 3/29040 820.0 3.133 3.133 2.731 0.000 -0.000 0.000 3/29040 830.0 3.095 3.095 2.698 0.000 -0.000 0.000 3/29040 840.0 3.058 3.058 2.665 0.000 -0.000 0.000 3/29040 850.0 3.021 3.021 2.633 0.000 -0.000 0.000 3/29040 860.0 2.986 2.986 2.602 0.000 -0.000 0.000 3/29040 870.0 2.951 2.951 2.572 0.000 -0.000 0.000 3/29040 880.0 2.918 2.918 2.542 0.000 -0.000 0.000 3/29040 890.0 2.885 2.885 2.513 0.000 -0.000 0.000 3/29040 900.0 2.852 2.852 2.485 0.000 -0.000 0.000 3/29040 910.0 2.821 2.821 2.457 0.000 -0.000 0.000 3/29040 920.0 2.790 2.790 2.430 0.000 -0.000 0.000 3/29040 930.0 2.760 2.760 2.404 0.000 -0.000 0.000 3/29040 940.0 2.730 2.730 2.378 0.000 -0.000 0.000 3/29040 950.0 2.701 2.701 2.352 0.000 -0.000 0.000 3/29040 960.0 2.673 2.673 2.328 0.000 -0.000 0.000 3/29040 970.0 2.645 2.645 2.303 0.000 -0.000 0.000 3/29040 980.0 2.618 2.618 2.280 0.000 -0.000 0.000 3/29040 990.0 2.591 2.591 2.256 0.000 -0.000 0.000 3/29040 1000.0 2.565 2.565 2.233 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 2026-01-08 23:38:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|