----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:29:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.904026855000000 2.904026855000000 5.815088000000000 b 2.904026855000000 -2.904026855000000 5.815088000000000 c 2.904026855000000 2.904026855000000 -5.815088000000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 *3 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 4 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 *5 Se 0.74969759676463 0.74969759676463 0.00000000000000 78.960 6 Se 0.49969759676463 0.99969759676463 0.50000000000000 78.960 7 Se 0.25030240323537 0.25030240323537 0.00000000000000 78.960 8 Se 0.00030240323537 0.50030240323537 0.50000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.808053710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.808053710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.630176000000001 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 2 *5 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 3 6 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 4 7 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 3 8 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 4 *9 Se 0.50000000000000 0.50000000000000 0.24969759676463 78.960 > 5 10 Se 0.50000000000000 0.00000000000000 0.49969759676463 78.960 > 6 11 Se 0.00000000000000 0.00000000000000 0.25030240323537 78.960 > 7 12 Se 0.50000000000000 0.00000000000000 0.00030240323537 78.960 > 8 13 Se 0.00000000000000 0.00000000000000 0.74969759676463 78.960 > 5 14 Se 0.00000000000000 0.50000000000000 0.99969759676463 78.960 > 6 15 Se 0.50000000000000 0.50000000000000 0.75030240323537 78.960 > 7 16 Se 0.00000000000000 0.50000000000000 0.50030240323537 78.960 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.424161130000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.424161130000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.630176000000001 Atomic positions (fractional): *1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 2 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 2 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 2 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 2 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 2 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 2 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 2 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 2 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 2 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 2 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 2 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 2 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 2 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 2 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 2 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 2 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 2 *37 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 3 38 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 3 39 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 3 40 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 3 41 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 3 42 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 3 43 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 3 44 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 3 45 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 3 46 Nd 0.00000000000000 0.16666666666667 0.25000000000000 144.242 > 4 47 Nd 0.33333333333333 0.16666666666667 0.25000000000000 144.242 > 4 48 Nd 0.66666666666667 0.16666666666667 0.25000000000000 144.242 > 4 49 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 4 50 Nd 0.33333333333333 0.50000000000000 0.25000000000000 144.242 > 4 51 Nd 0.66666666666667 0.50000000000000 0.25000000000000 144.242 > 4 52 Nd 0.00000000000000 0.83333333333333 0.25000000000000 144.242 > 4 53 Nd 0.33333333333333 0.83333333333333 0.25000000000000 144.242 > 4 54 Nd 0.66666666666667 0.83333333333333 0.25000000000000 144.242 > 4 55 Nd 0.16666666666667 0.16666666666667 0.50000000000000 144.242 > 3 56 Nd 0.50000000000000 0.16666666666667 0.50000000000000 144.242 > 3 57 Nd 0.83333333333333 0.16666666666667 0.50000000000000 144.242 > 3 58 Nd 0.16666666666667 0.50000000000000 0.50000000000000 144.242 > 3 59 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 3 60 Nd 0.83333333333333 0.50000000000000 0.50000000000000 144.242 > 3 61 Nd 0.16666666666667 0.83333333333333 0.50000000000000 144.242 > 3 62 Nd 0.50000000000000 0.83333333333333 0.50000000000000 144.242 > 3 63 Nd 0.83333333333333 0.83333333333333 0.50000000000000 144.242 > 3 64 Nd 0.16666666666667 0.00000000000000 0.75000000000000 144.242 > 4 65 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 4 66 Nd 0.83333333333333 0.00000000000000 0.75000000000000 144.242 > 4 67 Nd 0.16666666666667 0.33333333333333 0.75000000000000 144.242 > 4 68 Nd 0.50000000000000 0.33333333333333 0.75000000000000 144.242 > 4 69 Nd 0.83333333333333 0.33333333333333 0.75000000000000 144.242 > 4 70 Nd 0.16666666666667 0.66666666666667 0.75000000000000 144.242 > 4 71 Nd 0.50000000000000 0.66666666666667 0.75000000000000 144.242 > 4 72 Nd 0.83333333333333 0.66666666666667 0.75000000000000 144.242 > 4 *73 Se 0.16666666666667 0.16666666666667 0.24969759676463 78.960 > 5 74 Se 0.50000000000000 0.16666666666667 0.24969759676463 78.960 > 5 75 Se 0.83333333333333 0.16666666666667 0.24969759676463 78.960 > 5 76 Se 0.16666666666667 0.50000000000000 0.24969759676463 78.960 > 5 77 Se 0.50000000000000 0.50000000000000 0.24969759676463 78.960 > 5 78 Se 0.83333333333333 0.50000000000000 0.24969759676463 78.960 > 5 79 Se 0.16666666666667 0.83333333333333 0.24969759676463 78.960 > 5 80 Se 0.50000000000000 0.83333333333333 0.24969759676463 78.960 > 5 81 Se 0.83333333333333 0.83333333333333 0.24969759676463 78.960 > 5 82 Se 0.16666666666667 0.00000000000000 0.49969759676463 78.960 > 6 83 Se 0.50000000000000 0.00000000000000 0.49969759676463 78.960 > 6 84 Se 0.83333333333333 0.00000000000000 0.49969759676463 78.960 > 6 85 Se 0.16666666666667 0.33333333333333 0.49969759676463 78.960 > 6 86 Se 0.50000000000000 0.33333333333333 0.49969759676463 78.960 > 6 87 Se 0.83333333333333 0.33333333333333 0.49969759676463 78.960 > 6 88 Se 0.16666666666667 0.66666666666667 0.49969759676463 78.960 > 6 89 Se 0.50000000000000 0.66666666666667 0.49969759676463 78.960 > 6 90 Se 0.83333333333333 0.66666666666667 0.49969759676463 78.960 > 6 91 Se 0.00000000000000 0.00000000000000 0.25030240323537 78.960 > 7 92 Se 0.33333333333333 0.00000000000000 0.25030240323537 78.960 > 7 93 Se 0.66666666666667 0.00000000000000 0.25030240323537 78.960 > 7 94 Se 0.00000000000000 0.33333333333333 0.25030240323537 78.960 > 7 95 Se 0.33333333333333 0.33333333333333 0.25030240323537 78.960 > 7 96 Se 0.66666666666667 0.33333333333333 0.25030240323537 78.960 > 7 97 Se 0.00000000000000 0.66666666666667 0.25030240323537 78.960 > 7 98 Se 0.33333333333333 0.66666666666667 0.25030240323537 78.960 > 7 99 Se 0.66666666666667 0.66666666666667 0.25030240323537 78.960 > 7 100 Se 0.16666666666667 0.00000000000000 0.00030240323537 78.960 > 8 101 Se 0.50000000000000 0.00000000000000 0.00030240323537 78.960 > 8 102 Se 0.83333333333333 0.00000000000000 0.00030240323537 78.960 > 8 103 Se 0.16666666666667 0.33333333333333 0.00030240323537 78.960 > 8 104 Se 0.50000000000000 0.33333333333333 0.00030240323537 78.960 > 8 105 Se 0.83333333333333 0.33333333333333 0.00030240323537 78.960 > 8 106 Se 0.16666666666667 0.66666666666667 0.00030240323537 78.960 > 8 107 Se 0.50000000000000 0.66666666666667 0.00030240323537 78.960 > 8 108 Se 0.83333333333333 0.66666666666667 0.00030240323537 78.960 > 8 109 Se 0.00000000000000 0.00000000000000 0.74969759676463 78.960 > 5 110 Se 0.33333333333333 0.00000000000000 0.74969759676463 78.960 > 5 111 Se 0.66666666666667 0.00000000000000 0.74969759676463 78.960 > 5 112 Se 0.00000000000000 0.33333333333333 0.74969759676463 78.960 > 5 113 Se 0.33333333333333 0.33333333333333 0.74969759676463 78.960 > 5 114 Se 0.66666666666667 0.33333333333333 0.74969759676463 78.960 > 5 115 Se 0.00000000000000 0.66666666666667 0.74969759676463 78.960 > 5 116 Se 0.33333333333333 0.66666666666667 0.74969759676463 78.960 > 5 117 Se 0.66666666666667 0.66666666666667 0.74969759676463 78.960 > 5 118 Se 0.00000000000000 0.16666666666667 0.99969759676463 78.960 > 6 119 Se 0.33333333333333 0.16666666666667 0.99969759676463 78.960 > 6 120 Se 0.66666666666667 0.16666666666667 0.99969759676463 78.960 > 6 121 Se 0.00000000000000 0.50000000000000 0.99969759676463 78.960 > 6 122 Se 0.33333333333333 0.50000000000000 0.99969759676463 78.960 > 6 123 Se 0.66666666666667 0.50000000000000 0.99969759676463 78.960 > 6 124 Se 0.00000000000000 0.83333333333333 0.99969759676463 78.960 > 6 125 Se 0.33333333333333 0.83333333333333 0.99969759676463 78.960 > 6 126 Se 0.66666666666667 0.83333333333333 0.99969759676463 78.960 > 6 127 Se 0.16666666666667 0.16666666666667 0.75030240323537 78.960 > 7 128 Se 0.50000000000000 0.16666666666667 0.75030240323537 78.960 > 7 129 Se 0.83333333333333 0.16666666666667 0.75030240323537 78.960 > 7 130 Se 0.16666666666667 0.50000000000000 0.75030240323537 78.960 > 7 131 Se 0.50000000000000 0.50000000000000 0.75030240323537 78.960 > 7 132 Se 0.83333333333333 0.50000000000000 0.75030240323537 78.960 > 7 133 Se 0.16666666666667 0.83333333333333 0.75030240323537 78.960 > 7 134 Se 0.50000000000000 0.83333333333333 0.75030240323537 78.960 > 7 135 Se 0.83333333333333 0.83333333333333 0.75030240323537 78.960 > 7 136 Se 0.00000000000000 0.16666666666667 0.50030240323537 78.960 > 8 137 Se 0.33333333333333 0.16666666666667 0.50030240323537 78.960 > 8 138 Se 0.66666666666667 0.16666666666667 0.50030240323537 78.960 > 8 139 Se 0.00000000000000 0.50000000000000 0.50030240323537 78.960 > 8 140 Se 0.33333333333333 0.50000000000000 0.50030240323537 78.960 > 8 141 Se 0.66666666666667 0.50000000000000 0.50030240323537 78.960 > 8 142 Se 0.00000000000000 0.83333333333333 0.50030240323537 78.960 > 8 143 Se 0.33333333333333 0.83333333333333 0.50030240323537 78.960 > 8 144 Se 0.66666666666667 0.83333333333333 0.50030240323537 78.960 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9817819 0.0000000 0.0000000 0.0000000 7.9817819 0.0000000 0.0000000 0.0000000 7.3068609 -------------------------- Born effective charges -------------------------- 1 Li 1.2521735 0.0000000 0.0000000 0.0000000 1.2521735 0.0000000 0.0000000 0.0000000 1.3974209 2 Li 1.2521735 0.0000000 0.0000000 0.0000000 1.2521735 0.0000000 0.0000000 0.0000000 1.3974209 3 Nd 4.7152440 0.0000000 0.0000000 0.0000000 4.7152440 0.0000000 0.0000000 0.0000000 3.8399750 4 Nd 4.7152440 0.0000000 0.0000000 0.0000000 4.7152440 0.0000000 0.0000000 0.0000000 3.8399750 5 Se -4.1624953 0.0000000 0.0000000 0.0000000 -1.8049222 0.0000000 0.0000000 0.0000000 -2.6186980 6 Se -1.8049222 0.0000000 0.0000000 0.0000000 -4.1624953 0.0000000 0.0000000 0.0000000 -2.6186980 7 Se -1.8049222 0.0000000 0.0000000 0.0000000 -4.1624953 0.0000000 0.0000000 0.0000000 -2.6186980 8 Se -4.1624953 0.0000000 0.0000000 0.0000000 -1.8049222 0.0000000 0.0000000 0.0000000 -2.6186980 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.373 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.380 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:29:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.904026855000000 2.904026855000000 5.815088000000000 b 2.904026855000000 -2.904026855000000 5.815088000000000 c 2.904026855000000 2.904026855000000 -5.815088000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 3 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 4 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 5 Se 0.74969759676463 0.74969759676463 0.00000000000000 78.960 6 Se 0.49969759676463 0.99969759676463 0.50000000000000 78.960 7 Se 0.25030240323537 0.25030240323537 0.00000000000000 78.960 8 Se 0.00030240323537 0.50030240323537 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.424161130000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.424161130000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.630176000000001 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 10 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 10 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 10 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 10 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 10 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 10 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 10 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 10 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 10 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 10 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 10 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 10 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 10 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 10 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 10 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 10 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 10 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 10 37 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 37 38 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 37 39 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 37 40 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 37 41 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 37 42 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 37 43 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 37 44 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 37 45 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 37 46 Nd 0.00000000000000 0.16666666666667 0.25000000000000 144.242 > 46 47 Nd 0.33333333333333 0.16666666666667 0.25000000000000 144.242 > 46 48 Nd 0.66666666666667 0.16666666666667 0.25000000000000 144.242 > 46 49 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 46 50 Nd 0.33333333333333 0.50000000000000 0.25000000000000 144.242 > 46 51 Nd 0.66666666666667 0.50000000000000 0.25000000000000 144.242 > 46 52 Nd 0.00000000000000 0.83333333333333 0.25000000000000 144.242 > 46 53 Nd 0.33333333333333 0.83333333333333 0.25000000000000 144.242 > 46 54 Nd 0.66666666666667 0.83333333333333 0.25000000000000 144.242 > 46 55 Nd 0.16666666666667 0.16666666666667 0.50000000000000 144.242 > 37 56 Nd 0.50000000000000 0.16666666666667 0.50000000000000 144.242 > 37 57 Nd 0.83333333333333 0.16666666666667 0.50000000000000 144.242 > 37 58 Nd 0.16666666666667 0.50000000000000 0.50000000000000 144.242 > 37 59 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 37 60 Nd 0.83333333333333 0.50000000000000 0.50000000000000 144.242 > 37 61 Nd 0.16666666666667 0.83333333333333 0.50000000000000 144.242 > 37 62 Nd 0.50000000000000 0.83333333333333 0.50000000000000 144.242 > 37 63 Nd 0.83333333333333 0.83333333333333 0.50000000000000 144.242 > 37 64 Nd 0.16666666666667 0.00000000000000 0.75000000000000 144.242 > 46 65 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 46 66 Nd 0.83333333333333 0.00000000000000 0.75000000000000 144.242 > 46 67 Nd 0.16666666666667 0.33333333333333 0.75000000000000 144.242 > 46 68 Nd 0.50000000000000 0.33333333333333 0.75000000000000 144.242 > 46 69 Nd 0.83333333333333 0.33333333333333 0.75000000000000 144.242 > 46 70 Nd 0.16666666666667 0.66666666666667 0.75000000000000 144.242 > 46 71 Nd 0.50000000000000 0.66666666666667 0.75000000000000 144.242 > 46 72 Nd 0.83333333333333 0.66666666666667 0.75000000000000 144.242 > 46 73 Se 0.16666666666667 0.16666666666667 0.24969759676463 78.960 > 73 74 Se 0.50000000000000 0.16666666666667 0.24969759676463 78.960 > 73 75 Se 0.83333333333333 0.16666666666667 0.24969759676463 78.960 > 73 76 Se 0.16666666666667 0.50000000000000 0.24969759676463 78.960 > 73 77 Se 0.50000000000000 0.50000000000000 0.24969759676463 78.960 > 73 78 Se 0.83333333333333 0.50000000000000 0.24969759676463 78.960 > 73 79 Se 0.16666666666667 0.83333333333333 0.24969759676463 78.960 > 73 80 Se 0.50000000000000 0.83333333333333 0.24969759676463 78.960 > 73 81 Se 0.83333333333333 0.83333333333333 0.24969759676463 78.960 > 73 82 Se 0.16666666666667 0.00000000000000 0.49969759676463 78.960 > 82 83 Se 0.50000000000000 0.00000000000000 0.49969759676463 78.960 > 82 84 Se 0.83333333333333 0.00000000000000 0.49969759676463 78.960 > 82 85 Se 0.16666666666667 0.33333333333333 0.49969759676463 78.960 > 82 86 Se 0.50000000000000 0.33333333333333 0.49969759676463 78.960 > 82 87 Se 0.83333333333333 0.33333333333333 0.49969759676463 78.960 > 82 88 Se 0.16666666666667 0.66666666666667 0.49969759676463 78.960 > 82 89 Se 0.50000000000000 0.66666666666667 0.49969759676463 78.960 > 82 90 Se 0.83333333333333 0.66666666666667 0.49969759676463 78.960 > 82 91 Se 0.00000000000000 0.00000000000000 0.25030240323537 78.960 > 91 92 Se 0.33333333333333 0.00000000000000 0.25030240323537 78.960 > 91 93 Se 0.66666666666667 0.00000000000000 0.25030240323537 78.960 > 91 94 Se 0.00000000000000 0.33333333333333 0.25030240323537 78.960 > 91 95 Se 0.33333333333333 0.33333333333333 0.25030240323537 78.960 > 91 96 Se 0.66666666666667 0.33333333333333 0.25030240323537 78.960 > 91 97 Se 0.00000000000000 0.66666666666667 0.25030240323537 78.960 > 91 98 Se 0.33333333333333 0.66666666666667 0.25030240323537 78.960 > 91 99 Se 0.66666666666667 0.66666666666667 0.25030240323537 78.960 > 91 100 Se 0.16666666666667 0.00000000000000 0.00030240323537 78.960 > 100 101 Se 0.50000000000000 0.00000000000000 0.00030240323537 78.960 > 100 102 Se 0.83333333333333 0.00000000000000 0.00030240323537 78.960 > 100 103 Se 0.16666666666667 0.33333333333333 0.00030240323537 78.960 > 100 104 Se 0.50000000000000 0.33333333333333 0.00030240323537 78.960 > 100 105 Se 0.83333333333333 0.33333333333333 0.00030240323537 78.960 > 100 106 Se 0.16666666666667 0.66666666666667 0.00030240323537 78.960 > 100 107 Se 0.50000000000000 0.66666666666667 0.00030240323537 78.960 > 100 108 Se 0.83333333333333 0.66666666666667 0.00030240323537 78.960 > 100 109 Se 0.00000000000000 0.00000000000000 0.74969759676463 78.960 > 73 110 Se 0.33333333333333 0.00000000000000 0.74969759676463 78.960 > 73 111 Se 0.66666666666667 0.00000000000000 0.74969759676463 78.960 > 73 112 Se 0.00000000000000 0.33333333333333 0.74969759676463 78.960 > 73 113 Se 0.33333333333333 0.33333333333333 0.74969759676463 78.960 > 73 114 Se 0.66666666666667 0.33333333333333 0.74969759676463 78.960 > 73 115 Se 0.00000000000000 0.66666666666667 0.74969759676463 78.960 > 73 116 Se 0.33333333333333 0.66666666666667 0.74969759676463 78.960 > 73 117 Se 0.66666666666667 0.66666666666667 0.74969759676463 78.960 > 73 118 Se 0.00000000000000 0.16666666666667 0.99969759676463 78.960 > 82 119 Se 0.33333333333333 0.16666666666667 0.99969759676463 78.960 > 82 120 Se 0.66666666666667 0.16666666666667 0.99969759676463 78.960 > 82 121 Se 0.00000000000000 0.50000000000000 0.99969759676463 78.960 > 82 122 Se 0.33333333333333 0.50000000000000 0.99969759676463 78.960 > 82 123 Se 0.66666666666667 0.50000000000000 0.99969759676463 78.960 > 82 124 Se 0.00000000000000 0.83333333333333 0.99969759676463 78.960 > 82 125 Se 0.33333333333333 0.83333333333333 0.99969759676463 78.960 > 82 126 Se 0.66666666666667 0.83333333333333 0.99969759676463 78.960 > 82 127 Se 0.16666666666667 0.16666666666667 0.75030240323537 78.960 > 91 128 Se 0.50000000000000 0.16666666666667 0.75030240323537 78.960 > 91 129 Se 0.83333333333333 0.16666666666667 0.75030240323537 78.960 > 91 130 Se 0.16666666666667 0.50000000000000 0.75030240323537 78.960 > 91 131 Se 0.50000000000000 0.50000000000000 0.75030240323537 78.960 > 91 132 Se 0.83333333333333 0.50000000000000 0.75030240323537 78.960 > 91 133 Se 0.16666666666667 0.83333333333333 0.75030240323537 78.960 > 91 134 Se 0.50000000000000 0.83333333333333 0.75030240323537 78.960 > 91 135 Se 0.83333333333333 0.83333333333333 0.75030240323537 78.960 > 91 136 Se 0.00000000000000 0.16666666666667 0.50030240323537 78.960 > 100 137 Se 0.33333333333333 0.16666666666667 0.50030240323537 78.960 > 100 138 Se 0.66666666666667 0.16666666666667 0.50030240323537 78.960 > 100 139 Se 0.00000000000000 0.50000000000000 0.50030240323537 78.960 > 100 140 Se 0.33333333333333 0.50000000000000 0.50030240323537 78.960 > 100 141 Se 0.66666666666667 0.50000000000000 0.50030240323537 78.960 > 100 142 Se 0.00000000000000 0.83333333333333 0.50030240323537 78.960 > 100 143 Se 0.33333333333333 0.83333333333333 0.50030240323537 78.960 > 100 144 Se 0.66666666666667 0.83333333333333 0.50030240323537 78.960 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9817819 0.0000000 0.0000000 0.0000000 7.9817819 0.0000000 0.0000000 0.0000000 7.3068609 -------------------------- Born effective charges -------------------------- 1 Li 1.2521735 0.0000000 0.0000000 0.0000000 1.2521735 0.0000000 0.0000000 0.0000000 1.3974209 2 Li 1.2521735 0.0000000 0.0000000 0.0000000 1.2521735 0.0000000 0.0000000 0.0000000 1.3974209 3 Nd 4.7152440 0.0000000 0.0000000 0.0000000 4.7152440 0.0000000 0.0000000 0.0000000 3.8399750 4 Nd 4.7152440 0.0000000 0.0000000 0.0000000 4.7152440 0.0000000 0.0000000 0.0000000 3.8399750 5 Se -4.1624953 0.0000000 0.0000000 0.0000000 -1.8049222 0.0000000 0.0000000 0.0000000 -2.6186980 6 Se -1.8049222 0.0000000 0.0000000 0.0000000 -4.1624953 0.0000000 0.0000000 0.0000000 -2.6186980 7 Se -1.8049222 0.0000000 0.0000000 0.0000000 -4.1624953 0.0000000 0.0000000 0.0000000 -2.6186980 8 Se -4.1624953 0.0000000 0.0000000 0.0000000 -1.8049222 0.0000000 0.0000000 0.0000000 -2.6186980 ---------------------------------------------------------------------------- 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 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:30:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.904026855000000 2.904026855000000 5.815088000000000 b 2.904026855000000 -2.904026855000000 5.815088000000000 c 2.904026855000000 2.904026855000000 -5.815088000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 3 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 4 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 5 Se 0.74969759676463 0.74969759676463 0.00000000000000 78.960 6 Se 0.49969759676463 0.99969759676463 0.50000000000000 78.960 7 Se 0.25030240323537 0.25030240323537 0.00000000000000 78.960 8 Se 0.00030240323537 0.50030240323537 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.424161130000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.424161130000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.630176000000001 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 10 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 10 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 10 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 10 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 10 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 10 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 10 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 10 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 10 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 10 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 10 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 10 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 10 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 10 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 10 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 10 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 10 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 10 37 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 37 38 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 37 39 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 37 40 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 37 41 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 37 42 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 37 43 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 37 44 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 37 45 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 37 46 Nd 0.00000000000000 0.16666666666667 0.25000000000000 144.242 > 46 47 Nd 0.33333333333333 0.16666666666667 0.25000000000000 144.242 > 46 48 Nd 0.66666666666667 0.16666666666667 0.25000000000000 144.242 > 46 49 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 46 50 Nd 0.33333333333333 0.50000000000000 0.25000000000000 144.242 > 46 51 Nd 0.66666666666667 0.50000000000000 0.25000000000000 144.242 > 46 52 Nd 0.00000000000000 0.83333333333333 0.25000000000000 144.242 > 46 53 Nd 0.33333333333333 0.83333333333333 0.25000000000000 144.242 > 46 54 Nd 0.66666666666667 0.83333333333333 0.25000000000000 144.242 > 46 55 Nd 0.16666666666667 0.16666666666667 0.50000000000000 144.242 > 37 56 Nd 0.50000000000000 0.16666666666667 0.50000000000000 144.242 > 37 57 Nd 0.83333333333333 0.16666666666667 0.50000000000000 144.242 > 37 58 Nd 0.16666666666667 0.50000000000000 0.50000000000000 144.242 > 37 59 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 37 60 Nd 0.83333333333333 0.50000000000000 0.50000000000000 144.242 > 37 61 Nd 0.16666666666667 0.83333333333333 0.50000000000000 144.242 > 37 62 Nd 0.50000000000000 0.83333333333333 0.50000000000000 144.242 > 37 63 Nd 0.83333333333333 0.83333333333333 0.50000000000000 144.242 > 37 64 Nd 0.16666666666667 0.00000000000000 0.75000000000000 144.242 > 46 65 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 46 66 Nd 0.83333333333333 0.00000000000000 0.75000000000000 144.242 > 46 67 Nd 0.16666666666667 0.33333333333333 0.75000000000000 144.242 > 46 68 Nd 0.50000000000000 0.33333333333333 0.75000000000000 144.242 > 46 69 Nd 0.83333333333333 0.33333333333333 0.75000000000000 144.242 > 46 70 Nd 0.16666666666667 0.66666666666667 0.75000000000000 144.242 > 46 71 Nd 0.50000000000000 0.66666666666667 0.75000000000000 144.242 > 46 72 Nd 0.83333333333333 0.66666666666667 0.75000000000000 144.242 > 46 73 Se 0.16666666666667 0.16666666666667 0.24969759676463 78.960 > 73 74 Se 0.50000000000000 0.16666666666667 0.24969759676463 78.960 > 73 75 Se 0.83333333333333 0.16666666666667 0.24969759676463 78.960 > 73 76 Se 0.16666666666667 0.50000000000000 0.24969759676463 78.960 > 73 77 Se 0.50000000000000 0.50000000000000 0.24969759676463 78.960 > 73 78 Se 0.83333333333333 0.50000000000000 0.24969759676463 78.960 > 73 79 Se 0.16666666666667 0.83333333333333 0.24969759676463 78.960 > 73 80 Se 0.50000000000000 0.83333333333333 0.24969759676463 78.960 > 73 81 Se 0.83333333333333 0.83333333333333 0.24969759676463 78.960 > 73 82 Se 0.16666666666667 0.00000000000000 0.49969759676463 78.960 > 82 83 Se 0.50000000000000 0.00000000000000 0.49969759676463 78.960 > 82 84 Se 0.83333333333333 0.00000000000000 0.49969759676463 78.960 > 82 85 Se 0.16666666666667 0.33333333333333 0.49969759676463 78.960 > 82 86 Se 0.50000000000000 0.33333333333333 0.49969759676463 78.960 > 82 87 Se 0.83333333333333 0.33333333333333 0.49969759676463 78.960 > 82 88 Se 0.16666666666667 0.66666666666667 0.49969759676463 78.960 > 82 89 Se 0.50000000000000 0.66666666666667 0.49969759676463 78.960 > 82 90 Se 0.83333333333333 0.66666666666667 0.49969759676463 78.960 > 82 91 Se 0.00000000000000 0.00000000000000 0.25030240323537 78.960 > 91 92 Se 0.33333333333333 0.00000000000000 0.25030240323537 78.960 > 91 93 Se 0.66666666666667 0.00000000000000 0.25030240323537 78.960 > 91 94 Se 0.00000000000000 0.33333333333333 0.25030240323537 78.960 > 91 95 Se 0.33333333333333 0.33333333333333 0.25030240323537 78.960 > 91 96 Se 0.66666666666667 0.33333333333333 0.25030240323537 78.960 > 91 97 Se 0.00000000000000 0.66666666666667 0.25030240323537 78.960 > 91 98 Se 0.33333333333333 0.66666666666667 0.25030240323537 78.960 > 91 99 Se 0.66666666666667 0.66666666666667 0.25030240323537 78.960 > 91 100 Se 0.16666666666667 0.00000000000000 0.00030240323537 78.960 > 100 101 Se 0.50000000000000 0.00000000000000 0.00030240323537 78.960 > 100 102 Se 0.83333333333333 0.00000000000000 0.00030240323537 78.960 > 100 103 Se 0.16666666666667 0.33333333333333 0.00030240323537 78.960 > 100 104 Se 0.50000000000000 0.33333333333333 0.00030240323537 78.960 > 100 105 Se 0.83333333333333 0.33333333333333 0.00030240323537 78.960 > 100 106 Se 0.16666666666667 0.66666666666667 0.00030240323537 78.960 > 100 107 Se 0.50000000000000 0.66666666666667 0.00030240323537 78.960 > 100 108 Se 0.83333333333333 0.66666666666667 0.00030240323537 78.960 > 100 109 Se 0.00000000000000 0.00000000000000 0.74969759676463 78.960 > 73 110 Se 0.33333333333333 0.00000000000000 0.74969759676463 78.960 > 73 111 Se 0.66666666666667 0.00000000000000 0.74969759676463 78.960 > 73 112 Se 0.00000000000000 0.33333333333333 0.74969759676463 78.960 > 73 113 Se 0.33333333333333 0.33333333333333 0.74969759676463 78.960 > 73 114 Se 0.66666666666667 0.33333333333333 0.74969759676463 78.960 > 73 115 Se 0.00000000000000 0.66666666666667 0.74969759676463 78.960 > 73 116 Se 0.33333333333333 0.66666666666667 0.74969759676463 78.960 > 73 117 Se 0.66666666666667 0.66666666666667 0.74969759676463 78.960 > 73 118 Se 0.00000000000000 0.16666666666667 0.99969759676463 78.960 > 82 119 Se 0.33333333333333 0.16666666666667 0.99969759676463 78.960 > 82 120 Se 0.66666666666667 0.16666666666667 0.99969759676463 78.960 > 82 121 Se 0.00000000000000 0.50000000000000 0.99969759676463 78.960 > 82 122 Se 0.33333333333333 0.50000000000000 0.99969759676463 78.960 > 82 123 Se 0.66666666666667 0.50000000000000 0.99969759676463 78.960 > 82 124 Se 0.00000000000000 0.83333333333333 0.99969759676463 78.960 > 82 125 Se 0.33333333333333 0.83333333333333 0.99969759676463 78.960 > 82 126 Se 0.66666666666667 0.83333333333333 0.99969759676463 78.960 > 82 127 Se 0.16666666666667 0.16666666666667 0.75030240323537 78.960 > 91 128 Se 0.50000000000000 0.16666666666667 0.75030240323537 78.960 > 91 129 Se 0.83333333333333 0.16666666666667 0.75030240323537 78.960 > 91 130 Se 0.16666666666667 0.50000000000000 0.75030240323537 78.960 > 91 131 Se 0.50000000000000 0.50000000000000 0.75030240323537 78.960 > 91 132 Se 0.83333333333333 0.50000000000000 0.75030240323537 78.960 > 91 133 Se 0.16666666666667 0.83333333333333 0.75030240323537 78.960 > 91 134 Se 0.50000000000000 0.83333333333333 0.75030240323537 78.960 > 91 135 Se 0.83333333333333 0.83333333333333 0.75030240323537 78.960 > 91 136 Se 0.00000000000000 0.16666666666667 0.50030240323537 78.960 > 100 137 Se 0.33333333333333 0.16666666666667 0.50030240323537 78.960 > 100 138 Se 0.66666666666667 0.16666666666667 0.50030240323537 78.960 > 100 139 Se 0.00000000000000 0.50000000000000 0.50030240323537 78.960 > 100 140 Se 0.33333333333333 0.50000000000000 0.50030240323537 78.960 > 100 141 Se 0.66666666666667 0.50000000000000 0.50030240323537 78.960 > 100 142 Se 0.00000000000000 0.83333333333333 0.50030240323537 78.960 > 100 143 Se 0.33333333333333 0.83333333333333 0.50030240323537 78.960 > 100 144 Se 0.66666666666667 0.83333333333333 0.50030240323537 78.960 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.9817819 0.0000000 0.0000000 0.0000000 7.9817819 0.0000000 0.0000000 0.0000000 7.3068609 -------------------------- Born effective charges -------------------------- 1 Li 1.2521735 0.0000000 0.0000000 0.0000000 1.2521735 0.0000000 0.0000000 0.0000000 1.3974209 2 Li 1.2521735 0.0000000 0.0000000 0.0000000 1.2521735 0.0000000 0.0000000 0.0000000 1.3974209 3 Nd 4.7152440 0.0000000 0.0000000 0.0000000 4.7152440 0.0000000 0.0000000 0.0000000 3.8399750 4 Nd 4.7152440 0.0000000 0.0000000 0.0000000 4.7152440 0.0000000 0.0000000 0.0000000 3.8399750 5 Se -4.1624953 0.0000000 0.0000000 0.0000000 -1.8049222 0.0000000 0.0000000 0.0000000 -2.6186980 6 Se -1.8049222 0.0000000 0.0000000 0.0000000 -4.1624953 0.0000000 0.0000000 0.0000000 -2.6186980 7 Se -1.8049222 0.0000000 0.0000000 0.0000000 -4.1624953 0.0000000 0.0000000 0.0000000 -2.6186980 8 Se -4.1624953 0.0000000 0.0000000 0.0000000 -1.8049222 0.0000000 0.0000000 0.0000000 -2.6186980 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 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: 0.71, Number of G-points: 297, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.628 ( -0.000 0.000 -0.000) 0.000 1.628 ( 0.000 -0.000 0.000) 0.000 1.701 ( -0.000 0.000 0.000) 0.000 1.701 ( 0.000 -0.000 -0.000) 0.000 1.989 ( 0.000 -0.000 -0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 -0.000) 0.000 3.790 ( -0.000 0.000 -0.000) 0.000 3.790 ( 0.000 -0.000 0.000) 0.000 3.897 ( 0.000 0.000 -0.000) 0.000 3.994 ( -0.000 0.000 -0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 4.078 ( -0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 -0.000) 0.000 5.131 ( 0.000 -0.000 -0.000) 0.000 5.131 ( 0.000 -0.000 0.000) 0.000 5.158 ( -0.000 0.000 0.000) 0.000 5.205 ( -0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 12.972 12.972 0.000) 18.345 0.784 ( 19.056 19.056 0.000) 26.950 1.131 ( 27.644 27.644 0.000) 39.095 1.717 ( 3.954 3.954 0.000) 5.592 1.764 ( 1.749 1.749 0.000) 2.474 1.937 ( 10.098 10.098 0.000) 14.281 2.128 ( 7.556 7.556 0.000) 10.685 2.254 ( 12.393 12.393 0.000) 17.526 2.339 ( 5.122 5.122 0.000) 7.244 2.823 ( -3.233 -3.233 0.000) 4.573 3.809 ( -2.132 -2.132 0.000) 3.015 3.910 ( 5.260 5.260 0.000) 7.439 3.961 ( -1.418 -1.418 0.000) 2.005 4.005 ( 1.902 1.902 0.000) 2.690 4.048 ( -0.672 -0.672 0.000) 0.950 4.112 ( 1.953 1.953 0.000) 2.762 4.206 ( 9.028 9.028 0.000) 12.768 4.357 ( 6.551 6.551 0.000) 9.264 4.826 ( 17.118 17.118 0.000) 24.208 5.086 ( -0.986 -0.986 0.000) 1.394 5.185 ( -0.996 -0.996 0.000) 1.409 5.276 ( 5.802 5.802 0.000) 8.205 5.350 ( 6.707 6.707 0.000) 9.485 7.558 ( -4.233 -4.233 0.000) 5.986 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 11.883 11.883 0.000) 16.805 1.350 ( 8.480 8.480 0.000) 11.992 1.763 ( -1.802 -1.802 0.000) 2.548 1.916 ( 6.955 6.955 0.000) 9.836 2.034 ( 18.408 18.408 0.000) 26.033 2.327 ( 9.255 9.255 0.000) 13.089 2.520 ( 11.709 11.709 0.000) 16.559 2.621 ( 9.630 9.630 0.000) 13.619 2.731 ( -0.612 -0.612 0.000) 0.866 2.779 ( 13.305 13.305 0.000) 18.817 3.845 ( 3.931 3.931 0.000) 5.559 3.923 ( -0.369 -0.369 0.000) 0.522 4.022 ( -0.239 -0.239 0.000) 0.337 4.088 ( 3.371 3.371 0.000) 4.768 4.106 ( 2.976 2.976 0.000) 4.208 4.234 ( 3.663 3.663 0.000) 5.180 4.672 ( 9.578 9.578 0.000) 13.545 4.719 ( 16.776 16.776 0.000) 23.725 5.094 ( 1.536 1.536 0.000) 2.172 5.110 ( -2.482 -2.482 0.000) 3.510 5.602 ( 21.795 21.795 0.000) 30.823 5.630 ( 6.830 6.830 0.000) 9.659 5.657 ( 14.440 14.440 0.000) 20.421 7.377 ( -4.872 -4.872 0.000) 6.890 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 8.462 8.462 0.000) 11.968 1.447 ( -1.025 -1.025 0.000) 1.450 1.656 ( -2.749 -2.749 0.000) 3.888 2.109 ( 0.575 0.575 0.000) 0.814 2.511 ( 7.572 7.572 0.000) 10.708 2.607 ( 5.190 5.190 0.000) 7.340 2.871 ( 7.964 7.964 0.000) 11.263 2.947 ( 9.798 9.798 0.000) 13.856 3.037 ( 10.641 10.641 0.000) 15.048 3.202 ( 8.434 8.434 0.000) 11.927 3.938 ( 1.019 1.019 0.000) 1.441 4.025 ( 0.139 0.139 0.000) 0.196 4.065 ( 6.732 6.732 0.000) 9.521 4.187 ( 2.034 2.034 0.000) 2.877 4.209 ( 2.166 2.166 0.000) 3.063 4.321 ( 0.935 0.935 0.000) 1.322 4.999 ( -2.757 -2.757 0.000) 3.899 5.070 ( 10.906 10.906 0.000) 15.424 5.161 ( 0.862 0.862 0.000) 1.219 5.425 ( 19.395 19.395 0.000) 27.428 5.806 ( 1.844 1.844 0.000) 2.608 6.309 ( 17.629 17.629 0.000) 24.931 6.401 ( 18.384 18.384 0.000) 25.999 7.162 ( -7.166 -7.166 0.000) 10.135 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( -0.264 -0.264 0.000) 0.373 1.452 ( -2.386 -2.386 0.000) 3.375 1.767 ( 6.728 6.728 0.000) 9.515 2.000 ( -5.062 -5.062 0.000) 7.159 2.695 ( 2.590 2.590 0.000) 3.663 2.725 ( 1.071 1.071 0.000) 1.514 3.170 ( 5.497 5.497 0.000) 7.774 3.212 ( 3.378 3.378 0.000) 4.778 3.346 ( 5.019 5.019 0.000) 7.098 3.405 ( 1.991 1.991 0.000) 2.815 3.984 ( 1.182 1.182 0.000) 1.671 4.018 ( -0.541 -0.541 0.000) 0.766 4.245 ( 0.963 0.963 0.000) 1.363 4.255 ( 0.768 0.768 0.000) 1.086 4.284 ( 3.139 3.139 0.000) 4.439 4.334 ( -0.108 -0.108 0.000) 0.153 4.965 ( 1.831 1.831 0.000) 2.589 5.103 ( -3.724 -3.724 0.000) 5.266 5.471 ( 9.431 9.431 0.000) 13.338 5.748 ( -4.595 -4.595 0.000) 6.498 6.161 ( 18.216 18.216 0.000) 25.761 6.775 ( -13.305 -13.305 0.000) 18.816 6.846 ( 8.710 8.710 0.000) 12.318 6.896 ( 6.331 6.331 0.000) 8.954 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -0.000 -12.387 -7.077) 14.266 0.998 ( -0.000 -10.065 -19.258) 21.730 1.723 ( 0.000 -8.796 6.163) 10.740 1.748 ( -0.000 -23.426 -10.801) 25.796 1.835 ( 0.000 -5.651 3.421) 6.606 2.043 ( -0.000 -8.878 -4.080) 9.771 2.082 ( 0.000 -4.830 0.801) 4.896 2.316 ( 0.000 -19.205 8.533) 21.016 2.691 ( -0.000 -24.061 -4.179) 24.421 2.943 ( 0.000 -5.682 0.797) 5.738 3.657 ( 0.000 -0.699 14.675) 14.692 3.697 ( 0.000 -0.996 15.924) 15.955 3.866 ( -0.000 -3.178 -0.817) 3.281 4.059 ( -0.000 -3.955 -3.359) 5.189 4.065 ( 0.000 -3.361 0.543) 3.404 4.114 ( -0.000 -6.639 -0.273) 6.644 4.432 ( -0.000 -2.508 -12.352) 12.604 4.677 ( -0.000 -2.751 -12.452) 12.752 5.037 ( 0.000 -20.548 5.303) 21.221 5.039 ( 0.000 1.366 3.390) 3.655 5.233 ( -0.000 0.844 -2.377) 2.522 5.255 ( 0.000 -9.108 7.785) 11.981 5.493 ( -0.000 -13.273 -3.807) 13.808 7.295 ( 0.000 5.416 9.816) 11.211 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 9.574 -9.574 -17.792) 22.358 0.879 ( 17.110 -17.110 -8.041) 25.498 1.368 ( 19.517 -19.517 -20.537) 34.403 1.621 ( 5.644 -5.644 7.048) 10.648 1.733 ( 3.651 -3.651 3.800) 6.411 1.980 ( 8.512 -8.512 -2.512) 12.297 2.003 ( 9.213 -9.213 9.655) 16.217 2.237 ( 11.195 -11.195 1.272) 15.883 2.263 ( 11.072 -11.072 -0.986) 15.689 2.901 ( -2.563 2.563 -4.754) 5.978 3.630 ( -4.579 4.579 12.886) 14.422 3.675 ( 1.114 -1.114 18.033) 18.102 3.911 ( 4.510 -4.510 1.218) 6.494 3.936 ( 5.743 -5.743 -1.461) 8.253 4.031 ( -2.134 2.134 -1.945) 3.590 4.149 ( 7.130 -7.130 0.827) 10.116 4.462 ( 2.689 -2.689 -13.867) 14.380 4.667 ( -1.242 1.242 -11.172) 11.310 4.777 ( 14.188 -14.188 1.637) 20.131 5.068 ( -0.154 0.154 1.326) 1.344 5.181 ( 5.177 -5.177 7.689) 10.617 5.184 ( -1.119 1.119 -0.119) 1.588 5.396 ( 7.222 -7.222 -3.315) 10.738 7.341 ( 3.362 -3.362 15.912) 16.607 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 10.256 6.360 -8.574) 14.804 1.287 ( 7.979 20.311 -5.538) 22.514 1.786 ( 3.736 -3.281 3.642) 6.163 1.833 ( 1.156 -5.562 1.753) 5.945 2.204 ( 8.863 9.828 -5.537) 14.345 2.277 ( 4.061 12.847 -2.970) 13.797 2.316 ( 6.264 8.602 2.207) 10.868 2.569 ( 3.585 3.474 -2.052) 5.398 3.041 ( 13.031 1.389 -0.727) 13.125 3.159 ( 21.354 -8.164 0.432) 22.865 3.660 ( 4.089 -3.303 14.390) 15.320 3.708 ( -0.604 1.250 14.207) 14.275 4.037 ( 4.264 -1.990 1.827) 5.048 4.085 ( 4.600 9.598 -1.545) 10.755 4.117 ( 0.868 2.532 -4.268) 5.038 4.385 ( 4.161 2.677 -3.478) 6.048 4.734 ( 12.304 18.685 -8.826) 24.050 4.819 ( 6.825 5.911 -10.292) 13.691 5.038 ( -0.832 2.612 1.944) 3.361 5.175 ( -0.364 -3.915 -1.449) 4.190 5.389 ( 4.292 10.562 4.605) 12.295 5.552 ( 10.643 10.912 7.642) 17.051 5.884 ( 19.425 6.715 -1.867) 20.637 7.164 ( -10.215 3.091 2.997) 11.085 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 7.249 4.246 -2.418) 8.742 1.566 ( 3.080 -6.582 -0.879) 7.320 1.690 ( -1.758 -6.106 1.873) 6.624 1.961 ( -0.704 13.792 1.756) 13.921 2.433 ( 0.107 12.221 -2.565) 12.488 2.569 ( 2.347 9.335 -4.008) 10.426 2.670 ( 0.667 14.077 -3.106) 14.431 2.722 ( 0.751 14.523 -2.430) 14.744 3.246 ( 2.870 2.412 0.616) 3.799 3.354 ( 10.479 -3.894 -1.067) 11.230 3.694 ( 2.407 -0.177 13.277) 13.495 3.727 ( -1.149 2.470 14.485) 14.739 4.110 ( 2.401 2.647 2.163) 4.177 4.188 ( 0.254 4.226 -3.906) 5.760 4.311 ( 2.569 4.822 -3.506) 6.492 4.447 ( 0.737 0.311 -6.278) 6.329 5.054 ( 0.711 -2.656 -0.394) 2.778 5.103 ( 3.089 8.111 -4.138) 9.615 5.109 ( 0.792 4.166 -2.810) 5.087 5.404 ( 11.732 21.415 -6.415) 25.246 5.595 ( -7.922 13.814 -1.344) 15.981 6.024 ( 2.042 22.712 6.147) 23.617 6.405 ( 14.071 10.743 4.712) 18.320 7.041 ( -7.040 1.996 -0.173) 7.319 ======================= Grid point 14 (10/75) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 0.714 -4.445 0.596) 4.541 1.519 ( 1.346 -4.770 -1.070) 5.070 1.697 ( 2.347 5.231 5.232) 7.762 1.986 ( -1.716 -3.378 0.208) 3.795 2.698 ( -2.011 8.501 -6.684) 10.999 2.721 ( -2.791 6.410 -5.862) 9.124 2.884 ( -2.608 18.502 -0.479) 18.692 3.098 ( 0.561 15.636 0.711) 15.662 3.213 ( -11.182 3.078 -1.711) 11.723 3.380 ( -4.176 0.279 -1.890) 4.592 3.727 ( -0.753 1.837 13.064) 13.214 3.752 ( -1.080 1.944 15.343) 15.504 4.179 ( -2.042 3.703 1.939) 4.652 4.287 ( 0.386 4.087 -1.850) 4.503 4.390 ( -0.623 2.215 -5.521) 5.981 4.450 ( 0.490 -0.716 -6.534) 6.591 5.019 ( 2.185 -2.217 -0.167) 3.117 5.080 ( -1.765 -1.070 0.055) 2.065 5.405 ( -0.579 14.315 -6.097) 15.570 5.596 ( -13.325 7.893 -3.854) 15.960 5.970 ( 0.718 23.910 -5.926) 24.644 6.293 ( -19.100 17.044 -1.731) 25.658 6.681 ( -0.431 5.351 13.829) 14.834 7.054 ( 5.294 0.051 -1.728) 5.569 ======================= Grid point 18 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -0.000 -2.605 -1.014) 2.796 1.468 ( -0.000 -0.965 -3.525) 3.654 1.863 ( 0.000 -1.009 1.519) 1.824 1.890 ( 0.000 -2.613 0.473) 2.655 2.214 ( 0.000 -1.849 0.863) 2.041 2.298 ( -0.000 -2.996 -0.529) 3.042 2.325 ( -0.000 -1.954 -0.844) 2.129 2.607 ( 0.000 -1.691 2.095) 2.692 3.173 ( 0.000 -4.830 1.386) 5.025 3.420 ( -0.000 -1.794 0.069) 1.795 3.592 ( -0.000 -2.716 -0.818) 2.836 3.694 ( -0.000 -6.755 -0.792) 6.801 3.998 ( -0.000 -1.360 -0.477) 1.441 4.153 ( 0.000 -1.170 0.377) 1.229 4.160 ( 0.000 -0.795 0.782) 1.115 4.422 ( -0.000 -2.631 -0.525) 2.682 4.856 ( -0.000 -6.973 -0.828) 7.022 4.951 ( 0.000 0.182 0.729) 0.752 5.065 ( -0.000 -3.712 -2.955) 4.745 5.204 ( 0.000 -0.142 3.399) 3.402 5.235 ( -0.000 0.470 -0.374) 0.600 5.418 ( 0.000 -4.160 3.977) 5.756 6.149 ( -0.000 -7.088 -3.258) 7.801 6.925 ( 0.000 4.229 1.439) 4.467 ======================= Grid point 19 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 21.887 -6.561 -4.885) 23.365 1.450 ( 4.083 -2.520 -8.430) 9.700 1.697 ( -4.636 -4.462 3.656) 7.401 1.788 ( -4.670 -2.039 2.174) 5.540 2.249 ( 7.842 -6.576 2.910) 10.640 2.309 ( 11.026 -5.746 -2.850) 12.756 2.345 ( 10.227 -5.781 -1.018) 11.791 2.547 ( 3.615 -9.806 4.650) 11.439 3.002 ( 0.622 -13.095 7.731) 15.220 3.228 ( -2.924 -16.879 -8.609) 19.172 3.476 ( -4.147 -4.683 0.849) 6.312 3.504 ( -0.366 -2.130 1.922) 2.892 4.014 ( -0.858 -3.620 -0.248) 3.729 4.119 ( 8.441 -3.305 -1.286) 9.156 4.178 ( 3.992 -1.814 -0.155) 4.388 4.405 ( 5.121 -5.982 -0.084) 7.875 4.868 ( 14.431 -9.389 -1.263) 17.263 4.983 ( 5.213 -5.031 -1.497) 7.398 5.018 ( 3.990 -2.180 -2.097) 5.007 5.197 ( -2.917 -0.005 0.173) 2.922 5.239 ( 10.244 -8.758 8.189) 15.770 5.357 ( 9.510 -12.318 8.290) 17.632 5.999 ( 6.640 -13.921 -9.427) 18.076 7.072 ( 4.437 4.498 5.689) 8.502 ======================= Grid point 20 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 3.605 -3.605 -11.692) 12.755 1.464 ( 3.344 -3.344 -3.536) 5.905 1.712 ( -1.064 1.064 2.647) 3.044 1.812 ( 10.212 -10.212 1.990) 14.578 2.203 ( 16.152 -16.152 3.439) 23.100 2.347 ( 11.686 -11.686 -0.312) 16.529 2.365 ( 9.678 -9.678 -1.346) 13.753 2.573 ( 9.126 -9.126 5.702) 14.110 2.845 ( 12.299 -12.299 -5.290) 18.180 2.932 ( 4.740 -4.740 5.001) 8.364 3.375 ( 1.039 -1.039 -0.351) 1.511 3.497 ( 1.345 -1.345 1.142) 2.219 3.978 ( 1.477 -1.477 -1.452) 2.544 4.167 ( 3.394 -3.394 -0.899) 4.883 4.221 ( 6.003 -6.003 -1.819) 8.682 4.385 ( 6.297 -6.297 0.953) 8.956 4.926 ( 7.946 -7.946 -1.831) 11.385 4.984 ( 10.288 -10.288 -2.992) 14.854 5.082 ( 1.246 -1.246 0.382) 1.803 5.125 ( -2.321 2.321 -0.647) 3.345 5.273 ( 19.584 -19.584 12.049) 30.203 5.314 ( 14.766 -14.766 9.435) 22.915 5.920 ( 10.809 -10.809 -12.901) 20.003 7.174 ( 2.321 -2.321 8.502) 9.114 ======================= Grid point 23 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -3.177 22.291 2.087) 22.612 1.479 ( -0.449 5.262 2.662) 5.914 1.766 ( -2.798 -8.443 -1.836) 9.082 1.802 ( 0.688 -7.673 -0.418) 7.715 2.329 ( -2.055 12.437 -1.957) 12.757 2.356 ( -0.893 4.126 1.881) 4.622 2.450 ( -3.146 10.838 0.276) 11.289 2.645 ( -1.991 4.191 -1.906) 5.016 3.192 ( -5.128 1.853 -1.832) 5.751 3.425 ( -3.461 -0.062 1.092) 3.630 3.546 ( -3.680 -4.046 3.060) 6.267 3.576 ( -2.877 -5.847 -2.371) 6.935 4.080 ( -2.397 -2.555 -0.410) 3.527 4.156 ( -0.544 6.099 0.427) 6.138 4.211 ( -1.308 7.643 0.385) 7.764 4.473 ( -1.407 2.836 0.125) 3.168 4.984 ( -0.744 4.902 -0.372) 4.972 5.065 ( -5.677 10.637 1.913) 12.208 5.136 ( -6.889 11.727 0.088) 13.601 5.186 ( 0.474 -2.869 0.130) 2.911 5.309 ( 1.655 10.593 -2.062) 10.918 5.531 ( -5.259 12.175 -4.188) 13.908 6.219 ( -7.367 6.589 3.297) 10.419 6.965 ( 4.691 3.777 -1.219) 6.144 ======================= Grid point 24 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -3.145 2.860 8.278) 9.306 1.526 ( -3.445 -3.885 1.650) 5.449 1.685 ( 1.694 -4.080 -2.050) 4.871 1.907 ( -2.242 14.413 -1.514) 14.664 2.401 ( -4.555 14.230 -1.646) 15.031 2.541 ( -8.209 10.339 0.328) 13.206 2.623 ( -10.966 10.815 2.108) 15.545 2.673 ( -4.004 13.650 -5.034) 15.090 3.038 ( -11.541 4.330 -5.513) 13.503 3.198 ( -15.641 0.135 6.034) 16.765 3.424 ( -3.700 -0.556 0.308) 3.754 3.518 ( -0.863 1.329 -1.490) 2.175 4.026 ( -3.288 2.393 0.599) 4.111 4.216 ( -1.603 3.466 0.594) 3.865 4.313 ( -3.891 6.721 1.414) 7.894 4.479 ( -3.184 2.802 -0.015) 4.241 5.059 ( 0.227 2.732 -0.194) 2.748 5.096 ( -7.684 8.034 3.560) 11.674 5.115 ( -0.419 -2.004 0.201) 2.057 5.205 ( -12.031 13.088 -1.432) 17.835 5.594 ( -12.453 23.861 -7.771) 28.015 5.632 ( -15.342 18.502 -9.378) 25.801 6.138 ( -12.348 6.948 11.454) 18.219 7.156 ( 4.320 3.258 -3.676) 6.542 ======================= Grid point 27 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.000 9.524 4.344) 10.468 1.193 ( 0.000 10.168 11.692) 15.495 1.871 ( -0.000 6.141 -4.980) 7.906 1.903 ( -0.000 2.171 -3.406) 4.040 2.067 ( 0.000 10.461 7.208) 12.704 2.139 ( 0.000 3.176 3.487) 4.717 2.229 ( 0.000 7.479 -0.688) 7.511 2.539 ( 0.000 3.644 1.774) 4.053 3.027 ( 0.000 12.943 0.699) 12.962 3.275 ( -0.000 23.273 -3.583) 23.547 3.700 ( -0.000 -0.533 -11.740) 11.752 3.705 ( -0.000 3.351 -16.251) 16.593 3.931 ( 0.000 3.470 0.719) 3.543 4.093 ( 0.000 0.706 4.400) 4.456 4.127 ( -0.000 2.784 -0.491) 2.827 4.306 ( 0.000 10.066 -0.879) 10.104 4.528 ( 0.000 8.124 12.702) 15.078 4.765 ( 0.000 5.670 11.293) 12.636 5.009 ( -0.000 -1.710 -2.539) 3.061 5.220 ( 0.000 -0.460 1.780) 1.838 5.288 ( -0.000 5.269 -4.925) 7.213 5.448 ( -0.000 9.122 -7.060) 11.535 5.812 ( 0.000 19.122 2.372) 19.268 7.129 ( -0.000 -10.556 -3.456) 11.107 ======================= Grid point 28 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 9.607 7.839 3.266) 12.822 1.415 ( 17.095 5.322 3.226) 18.193 1.825 ( -7.359 -0.885 -2.383) 7.786 1.832 ( -7.520 -0.164 -2.355) 7.882 2.282 ( 11.092 0.772 3.488) 11.653 2.342 ( 9.394 1.983 4.085) 10.434 2.404 ( 7.928 2.641 -0.722) 8.388 2.580 ( 4.526 -1.314 5.655) 7.361 3.208 ( 1.495 3.411 -1.389) 3.975 3.483 ( -9.312 10.435 -1.040) 14.025 3.682 ( 1.608 -1.953 -12.276) 12.533 3.730 ( -2.985 2.741 -13.030) 13.645 4.102 ( -1.887 1.446 -1.822) 2.995 4.120 ( 2.640 0.540 3.728) 4.600 4.165 ( 10.272 2.909 1.591) 10.794 4.435 ( 0.922 1.412 4.502) 4.808 4.923 ( 8.964 5.577 8.250) 13.398 4.969 ( 15.978 6.593 9.114) 19.541 5.024 ( 6.177 0.118 0.110) 6.179 5.172 ( -3.911 0.172 0.926) 4.023 5.379 ( 8.017 -3.535 -3.272) 9.353 5.660 ( 13.597 -0.688 -4.954) 14.488 6.221 ( 7.721 13.763 -2.470) 15.973 6.981 ( 3.296 -7.271 -0.411) 7.994 ======================= Grid point 29 (18/75) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 0.190 3.508 0.162) 3.517 1.595 ( -6.004 0.472 -0.857) 6.083 1.664 ( -5.021 -0.680 -2.778) 5.778 1.932 ( 13.947 -2.088 -0.550) 14.113 2.410 ( 13.434 -2.289 3.649) 14.107 2.567 ( 9.491 -2.508 5.039) 11.035 2.638 ( 10.201 -3.998 4.821) 11.970 2.730 ( 19.217 -0.022 0.262) 19.219 3.172 ( 1.411 -10.643 1.048) 10.787 3.412 ( -3.745 -4.584 1.287) 6.058 3.691 ( 2.320 -1.454 -11.845) 12.158 3.717 ( 0.678 -1.056 -15.089) 15.141 4.118 ( 2.393 -1.192 -3.583) 4.470 4.197 ( 4.640 0.330 3.887) 6.062 4.327 ( 4.843 -0.938 3.485) 6.040 4.458 ( 0.030 0.363 5.226) 5.239 5.065 ( 2.549 -0.856 -0.188) 2.696 5.091 ( -4.597 1.153 0.345) 4.752 5.149 ( 11.677 -1.108 7.078) 13.700 5.364 ( 17.315 -13.542 6.631) 22.960 5.548 ( 17.667 0.349 1.984) 17.781 5.884 ( 23.092 -15.710 -0.089) 27.929 6.538 ( 9.216 0.421 -11.152) 14.473 7.008 ( 4.231 2.456 2.872) 5.673 ======================= Grid point 30 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( -2.072 2.072 -1.198) 3.165 1.564 ( -3.221 3.221 1.666) 4.851 1.700 ( 1.984 -1.984 -7.933) 8.415 1.975 ( 0.022 -0.022 2.129) 2.130 2.608 ( 8.130 -8.130 5.384) 12.695 2.631 ( 6.406 -6.406 7.363) 11.674 2.785 ( 11.767 -11.767 -1.372) 16.697 2.915 ( 12.861 -12.861 0.633) 18.199 3.082 ( 7.000 -7.000 1.974) 10.094 3.211 ( 8.346 -8.346 3.788) 12.396 3.703 ( 1.667 -1.667 -12.161) 12.387 3.715 ( 2.613 -2.613 -15.796) 16.223 4.130 ( 2.696 -2.696 -3.706) 5.317 4.263 ( 2.923 -2.923 2.040) 4.609 4.354 ( 2.817 -2.817 5.694) 6.949 4.459 ( -0.113 0.113 5.058) 5.061 5.052 ( -1.870 1.870 -0.891) 2.791 5.078 ( -0.589 0.589 1.211) 1.470 5.307 ( 12.001 -12.001 7.195) 18.434 5.328 ( 11.218 -11.218 3.006) 16.147 5.808 ( 18.938 -18.938 5.286) 27.299 5.891 ( 18.957 -18.957 4.700) 27.218 6.620 ( 5.953 -5.953 -17.076) 19.039 7.107 ( 0.529 -0.529 4.897) 4.954 ======================= Grid point 34 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -10.213 8.657 13.697) 19.154 1.120 ( -9.495 19.591 8.676) 23.435 1.683 ( -7.442 4.591 -1.752) 8.918 1.793 ( -2.838 -2.716 -2.006) 4.411 1.911 ( -21.967 8.628 6.865) 24.578 2.152 ( -8.990 8.971 1.142) 12.752 2.195 ( -7.215 11.530 -2.579) 13.844 2.389 ( -12.571 8.776 -5.293) 16.219 2.685 ( -24.132 -0.507 2.391) 24.255 2.890 ( -3.325 -3.339 3.736) 6.014 3.600 ( -1.368 -3.675 -13.924) 14.466 3.701 ( -1.200 0.914 -16.648) 16.716 3.969 ( -2.732 2.101 -2.281) 4.133 4.005 ( -2.768 5.631 2.797) 6.869 4.076 ( -4.029 1.968 3.353) 5.598 4.277 ( -6.541 6.541 0.459) 9.262 4.544 ( -6.890 12.339 12.108) 18.610 4.706 ( -4.658 3.403 10.713) 12.167 5.053 ( 0.636 1.606 -1.808) 2.501 5.148 ( -17.596 9.427 -4.800) 20.531 5.185 ( -2.278 -0.907 -0.535) 2.509 5.328 ( -10.298 7.426 -8.389) 15.218 5.575 ( -11.978 6.937 4.573) 14.578 7.321 ( 5.286 1.771 -8.362) 10.050 ======================= Grid point 36 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 0.000 17.526 0.000) 17.526 0.355 ( 0.000 18.725 0.000) 18.725 0.909 ( 0.000 44.211 0.000) 44.211 1.686 ( 0.000 5.637 0.000) 5.637 1.773 ( 0.000 5.668 0.000) 5.668 1.790 ( 0.000 8.422 0.000) 8.422 2.015 ( 0.000 2.677 0.000) 2.677 2.174 ( 0.000 18.783 0.000) 18.783 2.297 ( 0.000 6.109 0.000) 6.109 2.896 ( 0.000 0.085 0.000) 0.085 3.808 ( 0.000 1.792 0.000) 1.792 3.869 ( -0.000 -0.494 -0.000) 0.494 3.995 ( -0.000 -0.623 -0.000) 0.623 4.015 ( 0.000 2.173 0.000) 2.173 4.018 ( 0.000 3.216 0.000) 3.216 4.087 ( -0.000 -2.303 -0.000) 2.303 4.094 ( 0.000 1.573 0.000) 1.573 4.292 ( 0.000 7.119 0.000) 7.119 4.658 ( 0.000 21.228 0.000) 21.228 5.120 ( -0.000 -1.117 -0.000) 1.117 5.201 ( -0.000 -0.322 -0.000) 0.322 5.205 ( 0.000 4.958 0.000) 4.958 5.275 ( 0.000 6.800 0.000) 6.800 7.587 ( -0.000 -6.395 -0.000) 6.395 ======================= Grid point 37 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 7.663 15.844 0.000) 17.600 1.031 ( 26.011 10.893 -0.000) 28.199 1.662 ( 8.017 17.320 0.000) 19.086 1.814 ( -3.602 2.843 0.000) 4.589 1.872 ( 4.448 14.513 0.000) 15.180 2.123 ( 12.012 8.509 -0.000) 14.721 2.231 ( 13.211 5.357 -0.000) 14.256 2.478 ( 3.936 7.014 0.000) 8.042 2.644 ( 2.983 23.454 0.000) 23.643 2.848 ( -8.847 8.358 0.000) 12.171 3.840 ( -3.848 5.089 0.000) 6.380 3.927 ( 1.397 -0.402 -0.000) 1.454 3.993 ( 1.756 -2.628 -0.000) 3.161 4.003 ( 4.785 3.197 -0.000) 5.755 4.091 ( -0.472 4.534 0.000) 4.558 4.162 ( 2.980 2.997 0.000) 4.227 4.388 ( 17.816 10.654 -0.000) 20.759 4.509 ( 6.564 8.376 0.000) 10.642 5.079 ( -0.236 -0.291 -0.000) 0.375 5.157 ( -1.815 1.281 0.000) 2.221 5.236 ( 12.751 18.106 0.000) 22.145 5.433 ( 8.491 10.445 0.000) 13.461 5.517 ( 5.850 11.931 0.000) 13.288 7.420 ( -0.089 -9.900 -0.000) 9.900 ======================= Grid point 38 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 8.487 12.072 0.000) 14.757 1.470 ( 0.586 5.203 0.000) 5.236 1.736 ( -5.373 -1.238 0.000) 5.514 1.981 ( 14.355 1.583 -0.000) 14.441 2.314 ( 10.569 8.378 -0.000) 13.487 2.474 ( 8.700 5.866 -0.000) 10.493 2.630 ( 9.734 -1.967 -0.000) 9.930 2.647 ( 19.460 3.880 -0.000) 19.843 3.020 ( -4.495 20.955 0.000) 21.432 3.085 ( 3.710 14.650 0.000) 15.112 3.921 ( 0.536 0.086 -0.000) 0.542 3.956 ( 3.388 6.177 0.000) 7.045 3.994 ( 3.023 -1.726 -0.000) 3.481 4.146 ( 2.456 2.983 0.000) 3.864 4.184 ( 0.395 4.399 0.000) 4.417 4.285 ( 3.073 1.538 -0.000) 3.436 4.853 ( 11.334 8.978 -0.000) 14.459 5.027 ( 16.498 11.865 -0.000) 20.321 5.081 ( 0.184 2.940 0.000) 2.946 5.120 ( 2.982 0.715 -0.000) 3.067 5.668 ( 11.990 -0.863 -0.000) 12.021 5.941 ( 19.107 13.442 -0.000) 23.362 6.078 ( 13.871 23.831 0.000) 27.574 7.230 ( -0.192 -10.072 -0.000) 10.074 ======================= Grid point 39 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -4.312 0.927 0.000) 4.411 1.494 ( -0.199 2.093 0.000) 2.103 1.661 ( 2.502 4.177 0.000) 4.869 2.072 ( -1.743 -3.648 -0.000) 4.043 2.603 ( 7.713 2.401 -0.000) 8.078 2.668 ( 4.747 1.116 -0.000) 4.877 2.905 ( 19.459 -0.494 -0.000) 19.465 3.054 ( 14.225 3.019 -0.000) 14.542 3.302 ( -0.237 10.483 0.000) 10.486 3.321 ( 4.592 1.541 -0.000) 4.844 3.954 ( 1.814 0.479 -0.000) 1.877 4.003 ( 2.232 -1.961 -0.000) 2.971 4.176 ( 6.483 4.028 -0.000) 7.633 4.225 ( 1.081 1.896 0.000) 2.183 4.255 ( 0.127 2.371 0.000) 2.375 4.327 ( 0.862 -0.232 -0.000) 0.893 4.977 ( -2.850 0.631 0.000) 2.919 5.143 ( -0.147 -2.549 -0.000) 2.553 5.249 ( 12.925 7.169 -0.000) 14.780 5.717 ( 13.668 -0.116 -0.000) 13.669 5.787 ( 13.904 6.671 -0.000) 15.421 6.521 ( 20.683 0.442 -0.000) 20.688 6.716 ( 11.927 13.363 0.000) 17.911 7.000 ( -6.172 -6.206 -0.000) 8.752 ======================= Grid point 40 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -2.620 0.598 0.000) 2.687 1.430 ( -0.598 2.620 0.000) 2.687 1.891 ( -5.339 -5.502 0.000) 7.666 1.891 ( 5.502 5.339 0.000) 7.666 2.708 ( 1.311 -2.816 -0.000) 3.107 2.708 ( 2.816 -1.311 -0.000) 3.107 3.187 ( 2.417 -7.442 0.000) 7.825 3.187 ( 7.442 -2.417 0.000) 7.825 3.374 ( 3.409 -3.839 0.000) 5.134 3.374 ( 3.839 -3.409 0.000) 5.134 3.992 ( 0.980 -1.452 0.000) 1.752 3.992 ( 1.452 -0.980 0.000) 1.752 4.260 ( -0.139 0.116 0.000) 0.181 4.260 ( -0.116 0.139 0.000) 0.181 4.317 ( -0.404 -1.895 0.000) 1.938 4.317 ( 1.895 0.404 0.000) 1.938 5.029 ( -3.866 -2.984 0.000) 4.884 5.029 ( 2.984 3.866 0.000) 4.884 5.583 ( -1.785 -11.900 -0.000) 12.033 5.583 ( 11.900 1.785 -0.000) 12.033 6.392 ( -3.681 -23.304 -0.000) 23.593 6.392 ( 23.304 3.681 -0.000) 23.593 6.962 ( -1.351 1.336 0.000) 1.900 6.962 ( -1.336 1.351 0.000) 1.900 ======================= Grid point 46 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -0.000 -11.342 -11.890) 16.432 0.772 ( -0.000 -17.747 -17.586) 24.984 1.209 ( -0.000 -25.177 -28.086) 37.719 1.561 ( 0.000 -7.220 7.638) 10.510 1.692 ( 0.000 -10.980 9.833) 14.739 1.871 ( -0.000 -7.483 -3.294) 8.176 1.950 ( 0.000 -15.669 7.976) 17.582 2.017 ( -0.000 -2.375 -0.746) 2.489 2.228 ( -0.000 -21.592 -1.092) 21.620 2.937 ( -0.000 2.210 -3.243) 3.924 3.666 ( 0.000 -0.911 18.288) 18.311 3.714 ( 0.000 6.217 13.817) 15.152 3.817 ( -0.000 -1.798 -0.822) 1.977 3.912 ( -0.000 -8.922 -0.037) 8.922 4.010 ( 0.000 -2.160 0.527) 2.223 4.084 ( 0.000 -1.108 0.116) 1.114 4.429 ( -0.000 1.567 -12.619) 12.716 4.636 ( 0.000 -16.039 1.944) 16.157 4.741 ( -0.000 12.635 -17.477) 21.566 5.060 ( 0.000 0.781 3.814) 3.893 5.125 ( 0.000 -4.371 7.015) 8.265 5.248 ( -0.000 0.618 -2.681) 2.751 5.290 ( -0.000 -7.750 -1.693) 7.933 7.268 ( 0.000 -10.703 19.380) 22.139 ======================= Grid point 49 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 8.566 5.987 -6.985) 12.570 1.489 ( 4.654 -0.907 -1.583) 4.999 1.722 ( -1.568 -4.866 1.259) 5.265 1.952 ( 1.758 13.630 2.277) 13.931 2.382 ( 6.408 12.171 -4.240) 14.393 2.481 ( 6.446 9.699 -2.011) 11.818 2.612 ( 6.116 14.842 0.837) 16.075 2.702 ( 1.194 12.613 -2.362) 12.888 3.044 ( 17.892 -1.638 -2.168) 18.097 3.089 ( 14.193 2.395 -1.441) 14.465 3.627 ( 3.837 0.316 15.019) 15.504 3.740 ( 0.019 1.739 15.227) 15.326 4.040 ( 4.139 2.425 0.945) 4.889 4.180 ( 1.003 3.893 -2.902) 4.958 4.238 ( 4.661 5.267 -4.134) 8.158 4.421 ( 2.155 1.554 -5.989) 6.551 4.966 ( 8.241 9.606 -7.697) 14.813 5.061 ( -0.354 0.264 -0.611) 0.754 5.115 ( 2.239 3.452 -0.092) 4.116 5.130 ( 13.226 14.444 -5.308) 20.291 5.668 ( 1.178 16.121 0.538) 16.173 5.854 ( 13.623 19.862 8.013) 25.383 6.041 ( 21.905 9.687 1.444) 23.995 7.211 ( -8.466 0.789 1.685) 8.669 ======================= Grid point 50 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 0.645 -4.380 -0.221) 4.433 1.503 ( 1.600 -1.102 -0.904) 2.143 1.638 ( 2.362 2.470 1.695) 3.815 2.032 ( -2.593 -2.612 2.772) 4.607 2.694 ( 2.447 7.911 -7.086) 10.899 2.733 ( 1.572 7.159 -4.762) 8.741 2.914 ( -0.525 17.473 -0.524) 17.489 3.059 ( 3.880 13.804 -0.354) 14.343 3.304 ( 1.868 3.715 0.468) 4.185 3.326 ( 9.143 1.077 -2.221) 9.470 3.716 ( 2.076 2.028 14.193) 14.486 3.766 ( -0.513 1.433 14.918) 14.995 4.186 ( 2.031 4.740 1.563) 5.389 4.266 ( 1.048 3.363 -2.252) 4.181 4.372 ( 2.293 2.171 -6.355) 7.096 4.448 ( -0.056 -0.158 -6.824) 6.826 4.985 ( 0.706 -2.854 -0.870) 3.066 5.128 ( -2.292 -0.277 1.294) 2.647 5.341 ( 6.819 12.713 -6.919) 16.000 5.750 ( 4.091 11.898 3.188) 12.979 5.872 ( 2.081 16.167 -13.136) 20.935 6.457 ( 3.923 21.005 6.672) 22.385 6.608 ( 10.641 9.638 7.759) 16.319 7.021 ( -5.517 -4.727 -1.392) 7.397 ======================= Grid point 51 (29/75) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.911 -0.911 0.443) 1.362 1.446 ( 2.332 -2.332 -0.645) 3.361 1.791 ( -2.795 2.795 5.097) 6.450 1.905 ( 2.900 -2.900 0.917) 4.203 2.796 ( -2.178 2.178 -7.135) 7.772 2.796 ( -2.241 2.241 -6.605) 7.326 3.149 ( -6.414 6.414 1.001) 9.126 3.250 ( -1.179 1.179 -1.024) 1.957 3.316 ( -7.059 7.059 0.169) 9.984 3.417 ( -1.790 1.790 -1.826) 3.122 3.757 ( -1.118 1.118 13.712) 13.803 3.776 ( -0.402 0.402 14.897) 14.908 4.247 ( -3.073 3.073 0.292) 4.356 4.326 ( 0.338 -0.338 -0.322) 0.577 4.420 ( -0.787 0.787 -6.458) 6.553 4.436 ( 0.472 -0.472 -7.265) 7.296 5.013 ( 0.003 -0.003 0.917) 0.917 5.040 ( 1.131 -1.131 -0.742) 1.763 5.663 ( -5.249 5.245 -4.519) 8.689 5.664 ( -5.403 5.407 -6.945) 10.328 6.382 ( -9.805 9.805 -2.363) 14.066 6.464 ( -7.837 7.837 -4.428) 11.935 6.766 ( -3.988 3.988 12.381) 13.605 7.001 ( 5.655 -5.655 1.332) 8.107 ======================= Grid point 56 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -0.000 -6.851 -3.150) 7.540 1.434 ( -0.000 -2.610 -9.841) 10.181 1.793 ( 0.000 -7.422 1.502) 7.573 1.821 ( 0.000 -3.581 4.000) 5.369 2.145 ( 0.000 -5.221 2.672) 5.865 2.187 ( -0.000 -8.453 -1.909) 8.666 2.255 ( -0.000 -5.144 -2.732) 5.825 2.516 ( 0.000 -9.780 4.953) 10.963 2.996 ( 0.000 -12.324 7.539) 14.447 3.268 ( -0.000 -16.842 -7.666) 18.504 3.519 ( -0.000 -3.197 -2.492) 4.053 3.535 ( 0.000 -6.644 4.674) 8.123 3.952 ( -0.000 -3.130 -1.145) 3.333 4.112 ( 0.000 -3.015 0.888) 3.143 4.131 ( 0.000 -2.141 2.138) 3.026 4.313 ( -0.000 -8.299 -2.567) 8.687 4.701 ( -0.000 -7.242 -1.816) 7.467 4.957 ( -0.000 -6.187 -6.165) 8.734 4.958 ( 0.000 0.553 1.940) 2.018 5.132 ( 0.000 -7.826 9.671) 12.440 5.251 ( -0.000 1.118 -0.974) 1.483 5.267 ( 0.000 -11.348 7.610) 13.663 5.927 ( -0.000 -14.691 -8.762) 17.105 7.023 ( 0.000 4.194 6.381) 7.636 ======================= Grid point 57 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 22.859 -7.106 -7.363) 25.045 1.376 ( 2.509 -6.167 -11.993) 13.717 1.595 ( 2.879 -5.984 4.159) 7.836 1.727 ( -0.292 -4.719 3.910) 6.136 2.038 ( 2.441 -17.874 1.790) 18.128 2.115 ( 11.525 -11.862 -2.244) 16.691 2.217 ( 6.325 -13.491 -1.065) 14.938 2.306 ( 13.780 -5.760 2.544) 15.150 2.744 ( -0.039 -18.935 2.382) 19.084 2.901 ( 0.459 -9.596 1.768) 9.769 3.397 ( -3.072 -2.678 2.734) 4.908 3.477 ( 0.340 -1.224 0.190) 1.285 3.962 ( 1.755 -1.801 -1.458) 2.907 4.053 ( 6.834 -2.914 -1.628) 7.606 4.130 ( 2.361 -3.911 -0.537) 4.600 4.253 ( 7.586 -8.982 1.358) 11.835 4.720 ( 12.783 -6.000 -0.487) 14.130 4.862 ( 1.553 -6.235 -4.721) 7.973 4.988 ( 8.072 -14.931 7.258) 18.460 5.026 ( 3.726 0.746 1.535) 4.099 5.104 ( 6.886 -9.953 9.891) 15.630 5.208 ( -4.971 -0.623 -1.187) 5.149 5.726 ( 8.815 -13.952 -10.143) 19.371 7.093 ( 5.055 -2.809 12.529) 13.799 ======================= Grid point 61 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -1.690 3.508 3.498) 5.235 1.583 ( -2.075 -8.562 0.453) 8.822 1.651 ( 1.557 -6.420 -1.184) 6.711 1.931 ( -0.510 14.348 -0.701) 14.374 2.450 ( -1.077 12.887 -0.546) 12.943 2.647 ( -2.698 10.045 0.242) 10.403 2.703 ( -1.397 20.871 0.314) 20.920 2.757 ( -2.374 6.868 -1.441) 7.408 3.239 ( -6.203 2.929 -2.886) 7.442 3.405 ( -5.706 -0.854 4.415) 7.265 3.494 ( -2.601 -1.618 -0.248) 3.073 3.530 ( -0.270 0.598 -1.432) 1.575 4.084 ( -2.054 2.747 -0.058) 3.430 4.230 ( -0.133 3.579 0.346) 3.598 4.368 ( -1.567 6.299 0.536) 6.513 4.511 ( -0.602 1.259 0.065) 1.397 5.060 ( -0.760 1.552 0.218) 1.742 5.098 ( 1.286 -3.334 -0.349) 3.591 5.227 ( -3.901 10.483 1.967) 11.356 5.428 ( -9.247 12.933 -2.088) 16.035 5.686 ( 1.040 26.000 -1.575) 26.068 5.865 ( -7.163 20.958 -2.866) 22.333 6.364 ( -8.749 7.627 2.823) 11.945 7.040 ( 5.648 3.157 -0.437) 6.485 ======================= Grid point 62 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 1.728 -1.728 0.738) 2.553 1.522 ( -1.911 1.911 5.501) 6.129 1.624 ( 1.881 -1.881 -0.949) 2.824 2.007 ( 0.163 -0.163 -1.711) 1.726 2.710 ( -7.278 7.278 -0.883) 10.331 2.729 ( -7.768 7.768 1.053) 11.036 2.774 ( -12.615 12.615 -1.462) 17.901 2.918 ( -9.600 9.600 -2.284) 13.768 3.176 ( -6.861 6.861 -2.255) 9.962 3.267 ( -8.968 8.968 3.280) 13.099 3.447 ( -2.338 2.338 1.190) 3.513 3.540 ( -0.786 0.786 -1.302) 1.712 4.093 ( -4.092 4.092 0.007) 5.786 4.272 ( -2.201 2.201 0.903) 3.241 4.408 ( -3.536 3.536 1.110) 5.122 4.515 ( -1.026 1.026 0.007) 1.450 5.028 ( 2.291 -2.291 1.258) 3.475 5.111 ( -0.060 0.060 -1.705) 1.707 5.303 ( -10.959 10.959 4.514) 16.142 5.457 ( -12.820 12.820 -4.883) 18.777 5.998 ( -18.131 18.131 -3.171) 25.836 6.033 ( -18.069 18.069 -13.352) 28.831 6.256 ( -6.909 6.909 13.328) 16.527 7.162 ( 3.118 -3.118 -0.772) 4.476 ======================= Grid point 65 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.000 4.719 2.592) 5.384 1.376 ( 0.000 8.721 4.705) 9.909 1.911 ( -0.000 -1.342 -2.718) 3.031 1.947 ( -0.000 1.668 -4.249) 4.565 2.177 ( 0.000 0.540 3.610) 3.650 2.194 ( 0.000 3.307 6.941) 7.689 2.332 ( -0.000 3.260 -0.915) 3.386 2.539 ( 0.000 -2.226 5.684) 6.104 3.193 ( -0.000 3.640 -1.716) 4.024 3.605 ( -0.000 6.433 -8.829) 10.924 3.695 ( -0.000 2.129 -6.622) 6.955 3.768 ( -0.000 3.328 -12.134) 12.583 3.988 ( 0.000 2.162 0.389) 2.197 4.097 ( 0.000 -0.209 4.077) 4.083 4.160 ( -0.000 0.555 -0.259) 0.612 4.417 ( 0.000 2.403 1.977) 3.112 4.722 ( 0.000 8.556 8.999) 12.417 4.870 ( 0.000 4.533 11.990) 12.819 4.976 ( -0.000 -1.741 -1.331) 2.192 5.219 ( 0.000 0.398 0.983) 1.061 5.299 ( -0.000 -2.443 -3.840) 4.551 5.531 ( -0.000 -1.585 -4.292) 4.576 6.141 ( -0.000 13.411 -1.751) 13.525 6.946 ( -0.000 -7.186 -0.580) 7.209 ======================= Grid point 66 (35/75) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 26.530 -0.157 1.256) 26.561 1.527 ( 1.239 5.710 -1.207) 5.966 1.763 ( -7.015 -4.660 -1.484) 8.552 1.821 ( -9.447 -1.752 -1.665) 9.751 2.263 ( 10.397 -2.660 3.660) 11.339 2.344 ( 8.750 -1.727 5.962) 10.728 2.412 ( 7.860 -1.813 -0.540) 8.085 2.527 ( 5.894 -4.216 5.859) 9.319 3.154 ( 0.608 -9.515 0.026) 9.534 3.529 ( -7.983 -5.307 -0.212) 9.589 3.643 ( 1.725 -1.873 -11.027) 11.317 3.747 ( -3.470 -1.314 -13.225) 13.736 4.091 ( 0.913 -1.456 -1.618) 2.360 4.133 ( 1.174 -0.084 2.332) 2.613 4.184 ( 10.183 -1.020 1.341) 10.322 4.449 ( 0.864 -0.124 3.250) 3.365 4.956 ( 15.249 -6.165 5.909) 17.477 4.974 ( 6.625 -1.157 10.441) 12.419 5.007 ( 8.643 -2.749 2.537) 9.418 5.183 ( -4.218 1.078 0.174) 4.357 5.318 ( 7.794 -3.792 -2.630) 9.058 5.515 ( 13.229 -12.892 -0.100) 18.472 6.364 ( 7.890 0.839 -8.756) 11.817 6.920 ( 4.104 0.112 2.983) 5.075 ======================= Grid point 67 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -4.644 -2.030 -1.073) 5.181 1.633 ( -1.001 1.334 0.421) 1.721 1.654 ( -0.955 -0.674 -6.237) 6.346 1.888 ( 14.398 -2.464 0.676) 14.622 2.341 ( 14.390 -5.704 4.218) 16.044 2.477 ( 9.697 -6.720 6.309) 13.379 2.524 ( 10.391 -7.621 3.827) 13.443 2.701 ( 17.558 -5.912 -3.021) 18.771 2.877 ( 4.633 -15.721 6.269) 17.547 3.195 ( -3.127 -17.230 2.487) 17.687 3.660 ( 2.830 -2.191 -12.679) 13.174 3.674 ( 0.994 -2.663 -13.906) 14.194 4.085 ( 1.822 -1.820 -5.240) 5.839 4.188 ( 4.376 -1.375 3.357) 5.685 4.283 ( 5.094 -3.397 3.769) 7.190 4.448 ( 1.319 -1.757 3.028) 3.741 5.041 ( 8.542 -6.211 6.377) 12.338 5.065 ( 7.705 -3.939 2.980) 9.152 5.099 ( 11.217 -10.015 5.078) 15.872 5.120 ( -2.514 -0.330 -0.054) 2.537 5.415 ( 18.479 -14.389 3.321) 23.655 5.527 ( 18.675 -18.456 3.253) 26.456 6.462 ( 9.945 -7.760 -16.548) 20.808 7.037 ( 6.112 -1.075 7.717) 9.903 ======================= Grid point 72 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -7.905 7.905 12.127) 16.494 1.386 ( -7.013 7.013 3.126) 10.399 1.752 ( 1.677 -1.677 -1.125) 2.625 1.875 ( -7.875 7.875 -3.227) 11.595 2.138 ( -17.373 17.373 7.770) 25.768 2.333 ( -9.032 9.032 0.919) 12.807 2.423 ( -11.525 11.525 -6.440) 17.525 2.676 ( -8.759 8.759 -3.759) 12.945 2.693 ( -11.691 11.691 5.630) 17.466 2.881 ( -3.961 3.961 6.547) 8.616 3.574 ( -1.097 1.097 -14.840) 14.921 3.726 ( -1.287 1.287 -16.363) 16.464 3.979 ( -1.797 1.797 -0.651) 2.623 4.134 ( -3.821 3.821 1.665) 5.654 4.145 ( -5.227 5.227 4.240) 8.521 4.363 ( -3.708 3.708 4.370) 6.826 4.812 ( -7.349 7.349 8.434) 13.384 4.823 ( -15.195 15.195 8.751) 23.202 5.087 ( -1.432 1.432 -0.449) 2.074 5.112 ( 2.374 -2.374 0.299) 3.371 5.507 ( -21.309 21.309 -8.426) 31.291 5.526 ( -12.665 12.665 -8.166) 19.685 5.725 ( -9.341 9.341 5.500) 14.309 7.320 ( 2.631 -2.631 -4.985) 6.221 ======================= Grid point 74 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.000 14.851 0.000) 14.851 0.709 ( 0.000 17.967 0.000) 17.967 1.616 ( 0.000 27.925 0.000) 27.925 1.820 ( 0.000 7.621 0.000) 7.621 1.877 ( 0.000 4.840 0.000) 4.840 1.966 ( 0.000 8.166 0.000) 8.166 2.097 ( 0.000 6.302 0.000) 6.302 2.446 ( 0.000 7.277 0.000) 7.277 2.618 ( 0.000 24.614 0.000) 24.614 2.972 ( 0.000 10.630 0.000) 10.630 3.856 ( 0.000 3.195 0.000) 3.195 3.914 ( 0.000 3.243 0.000) 3.243 3.978 ( -0.000 -1.227 -0.000) 1.227 4.050 ( 0.000 0.904 0.000) 0.904 4.071 ( 0.000 3.360 0.000) 3.360 4.121 ( 0.000 7.594 0.000) 7.594 4.135 ( 0.000 2.592 0.000) 2.592 4.445 ( 0.000 8.010 0.000) 8.010 5.089 ( -0.000 -2.034 -0.000) 2.034 5.102 ( 0.000 21.531 0.000) 21.531 5.195 ( -0.000 -0.279 -0.000) 0.279 5.347 ( 0.000 9.466 0.000) 9.466 5.450 ( 0.000 12.201 0.000) 12.201 7.412 ( -0.000 -11.563 -0.000) 11.563 ======================= Grid point 75 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 4.879 14.743 0.000) 15.529 1.227 ( 24.425 9.267 -0.000) 26.124 1.824 ( -3.098 4.079 0.000) 5.122 1.855 ( -6.766 1.247 0.000) 6.880 2.142 ( 8.803 9.863 0.000) 13.220 2.236 ( 14.848 3.603 -0.000) 15.279 2.351 ( 9.799 6.299 -0.000) 11.649 2.525 ( 2.508 -1.015 -0.000) 2.705 3.038 ( 1.503 16.136 0.000) 16.206 3.171 ( -10.684 21.058 0.000) 23.613 3.920 ( -0.252 -0.542 -0.000) 0.598 3.932 ( 2.839 -2.572 -0.000) 3.830 3.971 ( -5.530 6.169 0.000) 8.285 4.067 ( 7.016 3.614 -0.000) 7.892 4.184 ( 0.008 4.788 0.000) 4.788 4.213 ( 3.277 2.017 -0.000) 3.847 4.627 ( 21.045 13.903 -0.000) 25.222 4.660 ( 7.857 7.330 -0.000) 10.745 5.066 ( 2.202 -1.122 -0.000) 2.471 5.152 ( -3.712 -0.171 0.000) 3.716 5.437 ( 9.653 2.624 -0.000) 10.004 5.637 ( 11.435 9.221 -0.000) 14.690 5.875 ( 7.768 22.492 0.000) 23.796 7.198 ( 2.554 -12.508 -0.000) 12.766 ======================= Grid point 76 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 5.420 9.678 0.000) 11.092 1.555 ( -5.403 3.534 0.000) 6.456 1.713 ( -6.267 -1.058 0.000) 6.356 1.985 ( 14.088 -1.138 -0.000) 14.134 2.382 ( 11.113 -0.225 -0.000) 11.115 2.543 ( 8.883 1.157 -0.000) 8.958 2.609 ( 9.575 -0.671 -0.000) 9.599 2.702 ( 19.868 1.973 -0.000) 19.966 3.260 ( 2.106 2.697 0.000) 3.422 3.344 ( -4.607 10.861 0.000) 11.798 3.922 ( 1.319 -0.071 -0.000) 1.321 3.941 ( 3.832 -2.766 -0.000) 4.726 4.065 ( 3.974 3.723 -0.000) 5.445 4.203 ( 1.371 2.915 0.000) 3.221 4.259 ( -0.425 3.253 0.000) 3.281 4.294 ( 2.776 -0.429 -0.000) 2.809 4.999 ( 12.662 5.649 -0.000) 13.865 5.055 ( -4.553 0.642 0.000) 4.597 5.112 ( 3.324 -1.479 -0.000) 3.638 5.304 ( 22.924 8.428 -0.000) 24.424 5.599 ( 10.452 -4.920 -0.000) 11.553 6.086 ( 23.167 -0.807 -0.000) 23.181 6.473 ( 12.624 16.686 0.000) 20.924 7.038 ( 1.424 -8.092 -0.000) 8.216 ======================= Grid point 77 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -4.530 2.024 0.000) 4.962 1.501 ( -4.238 0.075 0.000) 4.238 1.774 ( 5.643 6.278 0.000) 8.441 1.984 ( -3.202 -5.331 -0.000) 6.218 2.609 ( 8.302 -1.720 -0.000) 8.478 2.648 ( 4.936 -3.273 -0.000) 5.922 2.882 ( 20.697 -1.773 -0.000) 20.772 3.085 ( 12.907 -0.296 -0.000) 12.911 3.223 ( 6.262 -11.180 -0.000) 12.815 3.357 ( -0.608 -5.024 -0.000) 5.061 3.951 ( 2.197 -0.941 -0.000) 2.390 3.959 ( 2.978 -2.524 -0.000) 3.904 4.215 ( 5.655 0.503 -0.000) 5.677 4.255 ( 0.340 0.766 0.000) 0.838 4.292 ( -0.338 1.304 0.000) 1.347 4.311 ( 1.032 -1.454 -0.000) 1.784 5.016 ( -1.799 2.925 0.000) 3.434 5.084 ( -1.394 -2.767 -0.000) 3.098 5.322 ( 14.602 -0.021 -0.000) 14.602 5.526 ( 8.100 -13.717 -0.000) 15.930 5.927 ( 23.684 1.358 -0.000) 23.723 6.270 ( 15.623 -22.348 -0.000) 27.267 6.896 ( 7.547 5.507 -0.000) 9.342 6.982 ( -0.095 0.653 0.000) 0.660 ======================= Grid point 83 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( -0.000 -0.000 -16.664) 16.664 0.382 ( -0.000 -0.000 -16.664) 16.664 1.011 ( -0.000 -0.000 -44.342) 44.342 1.485 ( 0.000 0.000 8.347) 8.347 1.485 ( 0.000 0.000 8.347) 8.347 1.794 ( -0.000 -0.000 -3.633) 3.633 1.794 ( -0.000 -0.000 -3.633) 3.633 1.994 ( -0.000 -0.000 -0.765) 0.765 1.994 ( -0.000 -0.000 -0.765) 0.765 2.969 ( -0.000 -0.000 -3.154) 3.154 3.658 ( 0.000 0.000 18.550) 18.550 3.799 ( -0.000 -0.000 -0.815) 0.815 3.799 ( -0.000 -0.000 -0.815) 0.815 3.857 ( 0.000 0.000 21.507) 21.507 3.988 ( 0.000 0.000 0.513) 0.513 3.988 ( 0.000 0.000 0.513) 0.513 4.447 ( -0.000 -0.000 -13.879) 13.879 4.490 ( -0.000 -0.000 -3.157) 3.157 5.068 ( 0.000 0.000 3.934) 3.934 5.068 ( 0.000 0.000 3.934) 3.934 5.084 ( 0.000 0.000 6.513) 6.513 5.254 ( -0.000 -0.000 -2.769) 2.769 5.254 ( -0.000 -0.000 -2.769) 2.769 6.980 ( 0.000 0.000 10.047) 10.047 ======================= Grid point 86 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 6.174 6.174 -3.459) 9.392 1.454 ( -1.266 -1.266 -0.536) 1.869 1.647 ( -2.763 -2.763 0.810) 3.991 2.063 ( 0.186 0.186 3.227) 3.237 2.602 ( 7.484 7.484 -7.134) 12.764 2.656 ( 6.997 6.997 -3.831) 10.611 2.867 ( 10.999 10.999 5.063) 16.358 2.919 ( 7.354 7.354 -3.032) 10.833 3.120 ( 9.616 9.616 -5.955) 14.845 3.181 ( 7.873 7.873 1.060) 11.185 3.663 ( 2.912 2.912 15.258) 15.804 3.765 ( 0.715 0.715 15.301) 15.335 4.113 ( 4.610 4.610 1.034) 6.601 4.242 ( 2.135 2.135 -1.716) 3.474 4.314 ( 3.429 3.429 -7.013) 8.526 4.443 ( 0.656 0.656 -6.598) 6.663 5.004 ( -2.532 -2.532 -0.753) 3.659 5.145 ( 0.657 0.657 1.315) 1.609 5.169 ( 10.418 10.418 -7.070) 16.342 5.479 ( 17.881 17.881 -2.642) 25.425 5.874 ( 3.853 3.853 -7.357) 9.155 6.243 ( 16.929 16.929 5.301) 24.521 6.294 ( 18.100 18.100 9.489) 27.299 7.164 ( -5.978 -5.978 -0.185) 8.456 ======================= Grid point 87 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -0.318 -0.318 -0.183) 0.486 1.453 ( -2.437 -2.437 -0.105) 3.448 1.735 ( 5.858 5.858 2.120) 8.551 1.951 ( -4.943 -4.943 3.470) 7.804 2.786 ( 2.594 2.594 -7.124) 8.013 2.810 ( 1.435 1.435 -6.505) 6.814 3.185 ( 4.885 4.885 2.224) 7.257 3.193 ( 4.649 4.649 -1.607) 6.769 3.375 ( 3.423 3.423 -2.815) 5.599 3.386 ( 2.634 2.634 0.869) 3.825 3.754 ( 1.508 1.508 14.136) 14.296 3.779 ( -0.011 -0.011 14.696) 14.696 4.268 ( 2.638 2.638 0.901) 3.838 4.299 ( 0.646 0.646 -1.239) 1.539 4.408 ( 1.538 1.538 -7.328) 7.644 4.442 ( -0.461 -0.461 -6.788) 6.820 4.970 ( 1.521 1.521 -0.608) 2.235 5.090 ( -3.343 -3.343 1.070) 4.847 5.560 ( 9.205 9.205 -6.803) 14.688 5.817 ( -3.357 -3.357 -3.704) 6.022 6.207 ( 16.363 16.363 -5.888) 23.879 6.709 ( -3.222 -3.222 6.681) 8.087 6.773 ( 8.784 8.784 6.346) 13.950 6.891 ( -2.830 -2.830 -0.648) 4.055 ======================= Grid point 92 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -0.000 -8.576 -5.632) 10.260 1.357 ( -0.000 -6.561 -13.538) 15.044 1.616 ( 0.000 -10.548 2.796) 10.912 1.712 ( 0.000 -8.579 6.031) 10.487 1.987 ( -0.000 -12.193 -7.041) 14.080 2.020 ( 0.000 -7.625 3.326) 8.319 2.148 ( -0.000 -5.409 -3.762) 6.589 2.168 ( 0.000 -23.351 4.947) 23.870 2.756 ( 0.000 -19.046 6.755) 20.208 2.898 ( -0.000 -11.829 -1.892) 11.979 3.438 ( 0.000 -3.398 6.056) 6.944 3.485 ( -0.000 -1.128 -1.330) 1.744 3.890 ( -0.000 -3.113 -1.381) 3.406 4.048 ( 0.000 -3.377 1.042) 3.534 4.094 ( 0.000 -1.206 1.827) 2.189 4.141 ( -0.000 -9.565 -3.484) 10.180 4.586 ( -0.000 -5.148 0.168) 5.151 4.870 ( -0.000 -3.351 -6.648) 7.445 4.921 ( 0.000 -12.398 4.566) 13.212 4.971 ( 0.000 0.741 2.676) 2.777 5.038 ( 0.000 -9.670 11.221) 14.813 5.274 ( -0.000 1.198 -1.316) 1.779 5.626 ( -0.000 -15.977 -9.082) 18.378 7.034 ( 0.000 -3.976 13.971) 14.526 ======================= Grid point 93 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 15.060 -15.060 -9.490) 23.317 1.124 ( 13.784 -13.784 -10.368) 22.079 1.468 ( 6.372 -6.372 6.245) 10.964 1.568 ( 8.558 -8.558 5.783) 13.413 1.787 ( 3.148 -3.148 -6.475) 7.858 1.915 ( 7.418 -7.418 -3.587) 11.087 2.005 ( 8.574 -8.574 0.700) 12.145 2.217 ( 8.431 -8.431 0.183) 11.925 2.370 ( 12.154 -12.154 -6.629) 18.422 2.831 ( 1.226 -1.226 13.993) 14.100 3.390 ( -1.853 1.853 5.120) 5.751 3.460 ( 0.117 -0.117 -0.611) 0.633 3.922 ( 3.724 -3.724 -1.754) 5.551 3.978 ( 6.272 -6.272 -2.140) 9.124 4.048 ( 1.460 -1.460 0.308) 2.088 4.108 ( 6.365 -6.365 2.951) 9.472 4.580 ( 9.897 -9.897 9.725) 17.044 4.724 ( 2.321 -2.321 -9.935) 10.463 4.866 ( -1.101 1.101 -2.024) 2.553 4.955 ( 3.737 -3.737 11.950) 13.066 5.067 ( 1.353 -1.353 -1.000) 2.159 5.200 ( -2.018 2.018 -1.195) 3.094 5.493 ( 9.862 -9.862 -6.295) 15.302 6.971 ( 8.650 -8.650 18.177) 21.910 ======================= Grid point 97 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -0.095 -4.503 0.326) 4.516 1.527 ( 0.675 -4.451 0.755) 4.565 1.619 ( -0.584 4.735 1.005) 4.875 1.988 ( 0.882 -3.588 -0.942) 3.813 2.792 ( -1.617 13.485 -0.508) 13.591 2.808 ( -2.441 6.955 0.605) 7.396 2.913 ( -2.474 12.241 -1.258) 12.551 3.059 ( -3.344 13.820 0.623) 14.233 3.306 ( -5.906 4.356 -2.719) 7.826 3.421 ( -4.189 2.578 3.632) 6.115 3.493 ( -1.889 1.287 -0.455) 2.330 3.548 ( -0.070 0.712 -0.735) 1.026 4.162 ( -2.500 4.881 -0.349) 5.495 4.294 ( -0.194 2.711 0.676) 2.801 4.454 ( -1.205 3.087 0.443) 3.343 4.523 ( -0.054 0.053 -0.039) 0.085 5.010 ( -0.176 -2.795 1.113) 3.014 5.096 ( 1.158 -0.478 -1.430) 1.902 5.465 ( -4.822 13.307 2.624) 14.395 5.663 ( -7.070 11.015 -4.079) 13.709 6.161 ( 0.165 21.751 1.193) 21.784 6.256 ( -7.334 18.407 -1.225) 19.852 6.489 ( -11.971 5.325 -1.105) 13.149 7.052 ( 6.469 -2.626 1.253) 7.093 ======================= Grid point 101 (48/75) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.000 -0.738 1.307) 1.501 1.520 ( -0.000 6.162 -1.065) 6.253 1.854 ( -0.000 -4.428 -1.004) 4.541 1.931 ( -0.000 -3.389 -3.810) 5.099 2.154 ( 0.000 -3.017 4.054) 5.054 2.206 ( 0.000 -1.739 7.507) 7.706 2.354 ( -0.000 -0.851 -1.279) 1.536 2.471 ( 0.000 -4.889 7.152) 8.663 3.148 ( -0.000 -8.881 -0.445) 8.892 3.600 ( -0.000 -2.809 -10.023) 10.409 3.677 ( -0.000 -5.999 -3.281) 6.838 3.810 ( -0.000 -1.137 -11.716) 11.771 4.006 ( -0.000 -0.346 -0.272) 0.440 4.086 ( 0.000 -0.914 2.781) 2.928 4.146 ( 0.000 -1.987 0.263) 2.005 4.434 ( 0.000 -0.551 1.193) 1.314 4.745 ( 0.000 -5.926 8.752) 10.570 4.910 ( 0.000 -0.673 12.269) 12.288 4.946 ( -0.000 -1.256 -0.143) 1.264 5.235 ( 0.000 1.202 0.294) 1.237 5.236 ( -0.000 -5.136 -3.672) 6.314 5.395 ( -0.000 -10.705 0.128) 10.706 6.280 ( -0.000 0.735 -7.808) 7.842 6.877 ( 0.000 -0.745 2.945) 3.038 ======================= Grid point 102 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 27.562 -4.139 -0.119) 27.871 1.611 ( 1.100 2.874 -4.992) 5.865 1.657 ( -5.752 -6.234 -0.864) 8.526 1.761 ( -6.376 -4.506 -0.052) 7.808 2.179 ( 9.366 -6.477 3.665) 11.963 2.272 ( 10.061 -5.951 7.364) 13.816 2.340 ( 6.186 -5.513 0.947) 8.340 2.427 ( 8.229 -5.877 2.769) 10.484 2.847 ( 0.193 -21.303 4.106) 21.696 3.295 ( -6.814 -18.656 1.947) 19.956 3.610 ( 2.017 -1.769 -11.240) 11.556 3.689 ( -2.647 -4.122 -13.575) 14.432 4.061 ( 1.187 -1.515 -4.489) 4.885 4.116 ( 2.792 -1.597 2.879) 4.317 4.137 ( 9.746 -3.459 1.435) 10.440 4.410 ( 2.442 -4.559 0.335) 5.182 4.764 ( 15.323 -10.492 9.540) 20.878 4.895 ( 6.521 -7.861 12.204) 15.915 4.979 ( 5.135 -1.174 0.718) 5.316 5.145 ( 7.384 -10.612 -1.636) 13.031 5.208 ( -2.651 -1.397 -0.076) 2.998 5.269 ( 7.242 -10.994 1.438) 13.243 6.273 ( 8.669 -9.658 -14.708) 19.615 6.912 ( 5.842 -2.700 9.228) 11.250 ======================= Grid point 103 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 0.805 -0.805 -2.007) 2.307 1.625 ( 2.722 -2.722 -7.478) 8.411 1.644 ( -0.243 0.243 2.185) 2.212 1.799 ( 10.756 -10.756 -0.319) 15.215 2.127 ( 15.379 -15.379 2.105) 21.850 2.320 ( 9.527 -9.527 7.097) 15.228 2.346 ( 11.004 -11.004 0.148) 15.562 2.457 ( 9.075 -9.075 4.451) 13.584 2.767 ( 8.847 -8.847 5.144) 13.528 2.830 ( 10.999 -10.999 3.850) 16.024 3.604 ( 2.786 -2.786 -15.071) 15.578 3.634 ( 1.809 -1.809 -10.191) 10.508 4.057 ( 1.013 -1.013 -6.220) 6.383 4.144 ( 3.109 -3.109 3.062) 5.358 4.204 ( 5.030 -5.030 3.092) 7.756 4.378 ( 5.719 -5.719 -0.442) 8.101 4.844 ( 9.804 -9.804 13.218) 19.156 4.856 ( 14.079 -14.079 9.255) 21.957 5.070 ( 3.273 -3.273 -0.352) 4.642 5.078 ( 9.731 -9.731 1.888) 13.891 5.156 ( 2.246 -2.246 -0.818) 3.280 5.228 ( 11.183 -11.183 1.032) 15.848 6.260 ( 12.647 -12.647 -17.735) 25.188 6.951 ( 7.547 -7.547 12.472) 16.416 ======================= Grid point 110 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 0.000 10.846 0.000) 10.846 1.034 ( 0.000 15.892 0.000) 15.892 1.946 ( 0.000 2.146 0.000) 2.146 1.952 ( 0.000 5.701 0.000) 5.701 1.977 ( 0.000 11.435 0.000) 11.435 2.072 ( 0.000 3.465 0.000) 3.465 2.240 ( 0.000 7.256 0.000) 7.256 2.504 ( -0.000 -0.627 -0.000) 0.627 3.024 ( 0.000 16.327 0.000) 16.327 3.322 ( 0.000 22.333 0.000) 22.333 3.902 ( -0.000 -2.970 -0.000) 2.970 3.923 ( 0.000 3.572 0.000) 3.572 3.947 ( -0.000 -2.023 -0.000) 2.023 4.132 ( 0.000 2.720 0.000) 2.720 4.148 ( 0.000 6.282 0.000) 6.282 4.184 ( 0.000 2.312 0.000) 2.312 4.344 ( 0.000 15.435 0.000) 15.435 4.583 ( 0.000 6.421 0.000) 6.421 5.044 ( -0.000 -2.596 -0.000) 2.596 5.194 ( 0.000 0.231 0.000) 0.231 5.342 ( 0.000 4.112 0.000) 4.112 5.526 ( 0.000 7.686 0.000) 7.686 5.794 ( 0.000 21.740 0.000) 21.740 7.167 ( -0.000 -13.148 -0.000) 13.148 ======================= Grid point 111 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 3.066 12.027 0.000) 12.411 1.372 ( 24.603 5.577 -0.000) 25.227 1.854 ( -7.711 -1.435 0.000) 7.843 1.862 ( -7.704 0.096 0.000) 7.704 2.242 ( 6.961 1.087 -0.000) 7.045 2.276 ( 15.436 0.620 -0.000) 15.448 2.440 ( 8.453 2.627 -0.000) 8.852 2.489 ( 3.346 -2.208 -0.000) 4.009 3.231 ( 1.050 3.618 0.000) 3.768 3.494 ( -10.983 10.266 0.000) 15.034 3.872 ( 3.069 -3.174 -0.000) 4.415 3.906 ( 0.364 -0.664 -0.000) 0.757 4.063 ( -4.230 2.590 0.000) 4.960 4.138 ( 7.567 3.385 -0.000) 8.290 4.234 ( 2.118 0.267 -0.000) 2.135 4.264 ( 0.165 3.393 0.000) 3.397 4.783 ( 9.080 4.996 -0.000) 10.364 4.859 ( 20.656 7.849 -0.000) 22.097 5.036 ( 3.880 -1.927 -0.000) 4.333 5.158 ( -4.104 0.751 0.000) 4.172 5.419 ( 7.308 -2.904 -0.000) 7.863 5.710 ( 14.259 -3.294 -0.000) 14.634 6.261 ( 8.707 16.656 0.000) 18.795 6.985 ( 3.074 -8.562 -0.000) 9.097 ======================= Grid point 112 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -0.362 3.508 0.000) 3.527 1.599 ( -7.522 1.001 0.000) 7.589 1.714 ( -1.121 2.058 0.000) 2.344 1.940 ( 12.381 -3.434 -0.000) 12.848 2.341 ( 14.333 -3.506 -0.000) 14.756 2.518 ( 9.073 -3.672 -0.000) 9.788 2.579 ( 9.833 -2.931 -0.000) 10.261 2.726 ( 20.328 0.634 -0.000) 20.338 3.170 ( 0.976 -12.132 -0.000) 12.171 3.397 ( -4.012 -5.307 -0.000) 6.652 3.888 ( 4.048 -2.700 -0.000) 4.866 3.914 ( 1.548 -1.070 -0.000) 1.881 4.102 ( 4.838 0.507 -0.000) 4.864 4.249 ( 0.191 0.961 0.000) 0.980 4.273 ( 3.284 -1.160 -0.000) 3.483 4.304 ( -0.586 1.348 0.000) 1.470 5.045 ( 12.016 -1.182 -0.000) 12.074 5.079 ( 3.865 -1.504 -0.000) 4.147 5.082 ( -4.305 1.841 0.000) 4.682 5.256 ( 19.433 -11.496 -0.000) 22.579 5.556 ( 14.028 -1.831 -0.000) 14.146 5.877 ( 22.771 -19.048 -0.000) 29.687 6.702 ( 11.768 7.162 -0.000) 13.776 6.948 ( 3.552 -2.863 -0.000) 4.563 ======================= Grid point 113 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -2.500 2.488 0.000) 3.527 1.521 ( -2.488 2.500 0.000) 3.527 1.876 ( -1.675 -3.540 0.000) 3.916 1.876 ( 3.540 1.675 0.000) 3.916 2.539 ( 5.481 -8.624 -0.000) 10.219 2.539 ( 8.624 -5.481 -0.000) 10.219 2.843 ( 2.760 -21.498 0.000) 21.674 2.843 ( 21.498 -2.760 0.000) 21.674 3.128 ( 0.088 -17.103 0.000) 17.104 3.128 ( 17.103 -0.088 0.000) 17.104 3.911 ( 2.758 -2.904 0.000) 4.005 3.911 ( 2.904 -2.758 0.000) 4.005 4.213 ( 0.630 -4.911 0.000) 4.952 4.213 ( 4.911 -0.630 0.000) 4.952 4.302 ( -0.198 0.153 0.000) 0.250 4.302 ( -0.153 0.198 0.000) 0.250 5.064 ( -1.393 0.966 0.000) 1.695 5.064 ( -0.966 1.393 0.000) 1.695 5.239 ( 9.191 -15.023 -0.000) 17.612 5.239 ( 15.023 -9.191 -0.000) 17.612 5.805 ( 14.258 -23.190 0.000) 27.222 5.805 ( 23.190 -14.258 0.000) 27.222 6.933 ( 3.387 -4.423 0.000) 5.571 6.933 ( 4.423 -3.387 0.000) 5.571 ======================= Grid point 130 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -0.000 -6.481 -8.433) 10.636 1.062 ( -0.000 -26.106 -10.830) 28.263 1.420 ( 0.000 -8.786 4.258) 9.763 1.469 ( 0.000 -13.388 8.253) 15.727 1.787 ( -0.000 -3.497 -18.210) 18.542 1.879 ( 0.000 -6.132 2.081) 6.475 1.882 ( 0.000 -7.142 1.549) 7.308 2.064 ( -0.000 -3.123 -3.059) 4.372 2.302 ( -0.000 -22.420 -5.002) 22.971 2.820 ( 0.000 -1.330 15.944) 15.999 3.420 ( 0.000 1.710 7.338) 7.534 3.472 ( -0.000 -0.122 -0.492) 0.507 3.841 ( -0.000 -1.814 -1.401) 2.292 3.941 ( -0.000 -10.266 -1.889) 10.439 3.993 ( 0.000 -2.123 1.026) 2.358 4.058 ( 0.000 -4.534 2.015) 4.961 4.481 ( 0.000 -5.634 8.022) 9.803 4.721 ( -0.000 -1.937 -9.933) 10.120 4.922 ( 0.000 -3.013 11.382) 11.774 4.934 ( -0.000 5.963 -4.449) 7.440 4.984 ( 0.000 0.531 3.029) 3.075 5.294 ( -0.000 0.761 -1.475) 1.660 5.357 ( -0.000 -10.159 -4.620) 11.160 6.860 ( 0.000 -13.272 19.348) 23.463 ======================= Grid point 135 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 0.496 -0.496 0.238) 0.740 1.454 ( 2.606 -2.606 -0.116) 3.687 1.717 ( -4.473 4.473 1.192) 6.436 1.897 ( 4.482 -4.482 -0.939) 6.407 2.896 ( -2.547 2.547 0.123) 3.604 2.907 ( -1.993 1.993 -0.220) 2.827 3.142 ( -6.233 6.233 -0.869) 8.857 3.210 ( -3.390 3.390 0.988) 4.895 3.401 ( -4.733 4.733 -1.665) 6.897 3.478 ( -1.630 1.630 2.239) 3.214 3.524 ( -1.399 1.399 -0.468) 2.033 3.552 ( 0.171 -0.171 -0.372) 0.444 4.249 ( -3.472 3.472 -0.591) 4.946 4.320 ( 0.085 -0.085 0.736) 0.746 4.493 ( -1.135 1.135 0.252) 1.624 4.519 ( 0.376 -0.376 -0.124) 0.546 4.991 ( -0.709 0.709 1.133) 1.513 5.063 ( 2.294 -2.294 -1.316) 3.501 5.684 ( -7.892 7.892 3.216) 11.615 5.806 ( -3.092 3.092 -4.680) 6.405 6.443 ( -6.637 6.637 13.760) 16.657 6.518 ( -5.660 5.660 -9.386) 12.336 6.614 ( -10.284 10.284 -6.746) 16.032 6.940 ( 7.876 -7.876 3.412) 11.649 ======================= Grid point 139 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -0.000 -5.123 0.360) 5.136 1.607 ( -0.000 2.699 -5.994) 6.574 1.746 ( 0.000 -6.773 2.120) 7.097 1.819 ( -0.000 -8.201 -3.527) 8.927 2.065 ( 0.000 -6.087 4.476) 7.555 2.136 ( 0.000 -5.443 6.532) 8.503 2.305 ( -0.000 -4.100 -1.696) 4.437 2.350 ( 0.000 -8.068 7.522) 11.030 2.847 ( 0.000 -21.671 3.619) 21.971 3.388 ( -0.000 -20.325 1.294) 20.366 3.592 ( -0.000 -1.873 -10.326) 10.495 3.738 ( -0.000 -5.344 -14.164) 15.139 3.977 ( -0.000 -2.513 -1.032) 2.716 4.065 ( 0.000 -1.023 1.212) 1.586 4.091 ( 0.000 -3.502 0.902) 3.617 4.375 ( -0.000 -6.137 -2.213) 6.524 4.597 ( 0.000 -7.508 9.850) 12.385 4.830 ( 0.000 -7.691 14.610) 16.511 4.930 ( 0.000 -0.411 0.725) 0.834 5.075 ( -0.000 -8.895 -3.153) 9.438 5.187 ( 0.000 -11.674 1.207) 11.736 5.262 ( 0.000 1.551 -0.125) 1.556 6.180 ( -0.000 -10.636 -13.751) 17.384 6.851 ( 0.000 -3.705 9.607) 10.296 ======================= Grid point 140 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 29.063 -5.069 -1.004) 29.519 1.530 ( -1.694 -6.750 -1.472) 7.113 1.616 ( 1.605 -4.590 -6.453) 8.079 1.652 ( -0.217 -6.875 1.767) 7.102 1.974 ( 3.571 -16.264 2.206) 16.797 2.123 ( 9.888 -8.963 4.990) 14.249 2.171 ( 6.759 -12.231 1.210) 14.027 2.307 ( 8.800 -5.840 -1.007) 10.610 2.504 ( 6.693 -9.106 12.514) 16.862 2.858 ( -4.011 -25.122 3.412) 25.668 3.568 ( 1.129 -2.618 -13.421) 13.721 3.615 ( -0.414 -3.117 -10.133) 10.610 4.034 ( 4.210 -1.664 -5.785) 7.346 4.066 ( 6.010 -2.969 0.372) 6.714 4.081 ( 3.909 -2.242 3.906) 5.964 4.261 ( 5.054 -10.831 -1.864) 12.097 4.566 ( 12.883 -12.083 11.310) 20.974 4.719 ( 4.057 -7.209 16.031) 18.040 4.919 ( 2.851 -4.172 -0.358) 5.065 4.974 ( 4.499 -10.283 -0.006) 11.224 5.088 ( 5.327 0.173 -2.055) 5.712 5.228 ( -5.011 -0.318 -0.581) 5.055 6.019 ( 11.173 -15.965 -16.583) 25.587 6.788 ( 7.988 -10.171 15.749) 20.378 ======================= Grid point 148 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.000 5.586 0.000) 5.586 1.311 ( 0.000 12.906 0.000) 12.906 1.952 ( -0.000 -1.595 -0.000) 1.595 2.024 ( 0.000 1.574 0.000) 1.574 2.103 ( 0.000 2.409 0.000) 2.409 2.108 ( 0.000 0.193 0.000) 0.193 2.344 ( 0.000 3.382 0.000) 3.382 2.463 ( -0.000 -3.166 -0.000) 3.166 3.220 ( 0.000 3.961 0.000) 3.961 3.673 ( 0.000 10.973 0.000) 10.973 3.839 ( -0.000 -3.291 -0.000) 3.291 3.905 ( -0.000 -1.661 -0.000) 1.661 3.983 ( 0.000 2.441 0.000) 2.441 4.163 ( 0.000 0.349 0.000) 0.349 4.219 ( 0.000 1.418 0.000) 1.418 4.244 ( 0.000 3.607 0.000) 3.607 4.613 ( 0.000 9.416 0.000) 9.416 4.691 ( 0.000 4.493 0.000) 4.493 4.993 ( -0.000 -2.602 -0.000) 2.602 5.205 ( 0.000 0.979 0.000) 0.979 5.345 ( -0.000 -2.088 -0.000) 2.088 5.573 ( -0.000 -4.079 -0.000) 4.079 6.172 ( 0.000 16.283 0.000) 16.283 6.951 ( -0.000 -8.563 -0.000) 8.563 ======================= Grid point 149 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 26.237 0.455 -0.000) 26.240 1.534 ( 1.341 8.127 0.000) 8.237 1.803 ( -6.201 -3.665 0.000) 7.203 1.833 ( -9.845 -2.949 0.000) 10.277 2.206 ( 4.868 -4.227 -0.000) 6.447 2.258 ( 15.632 -2.625 -0.000) 15.851 2.434 ( 5.277 -4.057 -0.000) 6.656 2.453 ( 8.204 -1.050 -0.000) 8.271 3.163 ( 0.028 -10.999 -0.000) 10.999 3.524 ( -9.169 -6.686 0.000) 11.348 3.818 ( 3.020 -2.381 -0.000) 3.846 3.895 ( 0.310 -0.997 -0.000) 1.044 4.073 ( -2.461 -1.087 0.000) 2.691 4.164 ( 8.654 -1.177 -0.000) 8.733 4.248 ( -0.005 1.540 0.000) 1.540 4.306 ( 0.620 0.930 0.000) 1.118 4.825 ( 9.403 -1.294 -0.000) 9.492 4.854 ( 19.025 -7.922 -0.000) 20.609 5.000 ( 4.485 -1.654 -0.000) 4.781 5.180 ( -4.327 1.470 0.000) 4.570 5.363 ( 6.752 -3.694 -0.000) 7.696 5.507 ( 13.657 -16.091 -0.000) 21.105 6.488 ( 9.366 6.746 -0.000) 11.543 6.870 ( 3.737 -4.848 -0.000) 6.121 ======================= Grid point 150 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -2.703 -0.596 0.000) 2.767 1.598 ( -5.436 -0.947 0.000) 5.518 1.780 ( 3.801 3.398 -0.000) 5.099 1.860 ( 10.090 -4.666 -0.000) 11.117 2.259 ( 17.116 -4.959 -0.000) 17.820 2.402 ( 8.987 -8.662 -0.000) 12.481 2.493 ( 11.666 -5.880 -0.000) 13.064 2.730 ( 21.382 -0.715 -0.000) 21.394 2.815 ( 1.029 -22.997 -0.000) 23.020 3.166 ( -3.462 -18.004 -0.000) 18.333 3.838 ( 3.912 -2.515 -0.000) 4.651 3.871 ( 1.692 -3.457 -0.000) 3.849 4.103 ( 5.379 -0.059 -0.000) 5.379 4.196 ( 1.734 -4.619 -0.000) 4.934 4.287 ( 1.151 0.843 -0.000) 1.427 4.312 ( -0.260 -0.376 -0.000) 0.457 4.948 ( 13.791 -9.571 -0.000) 16.787 4.976 ( 17.020 -15.193 -0.000) 22.815 5.065 ( 2.730 0.544 -0.000) 2.784 5.122 ( -3.596 0.675 0.000) 3.659 5.425 ( 14.843 -11.911 -0.000) 19.032 5.471 ( 18.670 -20.550 -0.000) 27.765 6.748 ( 12.162 -2.203 -0.000) 12.360 6.855 ( 6.003 -7.921 -0.000) 9.938 ======================= Grid point 168 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -0.000 -0.000 -9.988) 9.988 0.682 ( -0.000 -0.000 -9.988) 9.988 1.327 ( 0.000 0.000 5.002) 5.002 1.327 ( 0.000 0.000 5.002) 5.002 1.811 ( -0.000 -0.000 -26.519) 26.519 1.816 ( 0.000 0.000 1.418) 1.418 1.816 ( 0.000 0.000 1.418) 1.418 2.033 ( -0.000 -0.000 -2.649) 2.649 2.033 ( -0.000 -0.000 -2.649) 2.649 2.807 ( 0.000 0.000 18.752) 18.752 3.457 ( 0.000 0.000 11.153) 11.153 3.478 ( -0.000 -0.000 -1.370) 1.370 3.824 ( -0.000 -0.000 -1.387) 1.387 3.824 ( -0.000 -0.000 -1.387) 1.387 3.972 ( 0.000 0.000 1.001) 1.001 3.972 ( 0.000 0.000 1.001) 1.001 4.430 ( 0.000 0.000 8.251) 8.251 4.740 ( -0.000 -0.000 -15.054) 15.054 4.897 ( 0.000 0.000 10.600) 10.600 4.989 ( 0.000 0.000 3.130) 3.130 4.989 ( 0.000 0.000 3.130) 3.130 5.301 ( -0.000 -0.000 -1.522) 1.522 5.301 ( -0.000 -0.000 -1.522) 1.522 6.674 ( 0.000 0.000 17.969) 17.969 ======================= Grid point 177 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.000 -7.077 -0.087) 7.077 1.569 ( -0.000 -7.984 -2.859) 8.480 1.619 ( -0.000 -8.094 -1.385) 8.212 1.627 ( -0.000 -11.389 -3.290) 11.855 1.934 ( 0.000 -7.170 4.410) 8.418 2.002 ( 0.000 -9.470 5.221) 10.814 2.113 ( -0.000 -15.923 -0.379) 15.928 2.211 ( -0.000 -5.291 -2.016) 5.662 2.458 ( 0.000 -13.479 13.889) 19.354 2.910 ( 0.000 -27.453 3.166) 27.635 3.556 ( -0.000 -2.005 -12.008) 12.174 3.635 ( -0.000 -4.769 -10.907) 11.904 3.921 ( -0.000 -2.955 -1.449) 3.291 4.022 ( 0.000 -3.476 1.250) 3.693 4.054 ( 0.000 -0.324 0.137) 0.352 4.209 ( -0.000 -10.863 -2.975) 11.263 4.439 ( 0.000 -10.254 10.700) 14.820 4.682 ( 0.000 -5.495 16.005) 16.922 4.929 ( 0.000 0.223 1.242) 1.262 4.929 ( -0.000 -9.077 -0.317) 9.083 5.008 ( -0.000 -1.704 -4.037) 4.382 5.291 ( -0.000 1.412 -0.340) 1.453 5.897 ( -0.000 -18.190 -15.790) 24.087 6.702 ( 0.000 -11.991 16.764) 20.611 ======================= Grid point 178 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 17.349 -17.349 -1.125) 24.561 1.238 ( 17.430 -17.430 -0.048) 24.650 1.420 ( 3.905 -3.905 -3.201) 6.383 1.518 ( 6.859 -6.859 -1.426) 9.805 1.785 ( 1.851 -1.851 0.911) 2.771 1.947 ( 8.785 -8.785 4.358) 13.165 2.011 ( 4.153 -4.153 -2.072) 6.227 2.213 ( 5.193 -5.193 2.111) 7.642 2.403 ( 10.808 -10.808 2.799) 15.538 2.467 ( 5.735 -5.735 14.460) 16.579 3.532 ( 0.690 -0.690 -14.426) 14.459 3.572 ( 1.272 -1.272 -7.180) 7.402 3.976 ( 5.369 -5.369 -2.426) 7.970 4.012 ( 4.830 -4.830 0.248) 6.835 4.038 ( 1.764 -1.764 -1.471) 2.896 4.049 ( 7.266 -7.266 0.567) 10.291 4.330 ( 9.661 -9.661 12.488) 18.510 4.641 ( 2.060 -2.060 16.360) 16.617 4.862 ( 1.103 -1.103 -2.303) 2.782 4.878 ( -0.723 0.723 -0.057) 1.024 5.141 ( -0.370 0.370 -4.460) 4.490 5.218 ( -2.537 2.537 -0.262) 3.597 5.711 ( 14.749 -14.749 -14.813) 25.583 6.557 ( 12.174 -12.174 20.371) 26.672 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -0.000 -0.127 -0.000) 0.127 1.524 ( 0.000 9.282 0.000) 9.282 1.886 ( -0.000 -5.245 -0.000) 5.245 2.007 ( -0.000 -3.504 -0.000) 3.504 2.078 ( -0.000 -3.297 -0.000) 3.297 2.091 ( -0.000 -3.104 -0.000) 3.104 2.369 ( -0.000 -0.665 -0.000) 0.665 2.388 ( -0.000 -4.828 -0.000) 4.828 3.163 ( -0.000 -10.315 -0.000) 10.315 3.665 ( -0.000 -9.658 -0.000) 9.658 3.786 ( -0.000 -2.138 -0.000) 2.138 3.907 ( -0.000 -0.360 -0.000) 0.360 4.009 ( 0.000 0.142 0.000) 0.142 4.143 ( -0.000 -2.392 -0.000) 2.392 4.248 ( 0.000 1.578 0.000) 1.578 4.279 ( 0.000 0.000 0.000) 0.000 4.638 ( -0.000 -5.854 -0.000) 5.854 4.728 ( -0.000 -1.439 -0.000) 1.439 4.949 ( -0.000 -1.908 -0.000) 1.908 5.230 ( 0.000 1.558 0.000) 1.558 5.295 ( -0.000 -3.800 -0.000) 3.800 5.380 ( -0.000 -14.160 -0.000) 14.160 6.390 ( 0.000 6.198 0.000) 6.198 6.831 ( -0.000 -5.476 -0.000) 5.476 ======================= Grid point 187 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 27.792 -3.628 -0.000) 28.027 1.621 ( -2.338 -0.533 0.000) 2.398 1.747 ( -0.356 -0.590 -0.000) 0.689 1.753 ( -8.307 -5.370 0.000) 9.892 2.100 ( 4.590 -6.505 -0.000) 7.961 2.171 ( 14.583 -6.546 -0.000) 15.984 2.326 ( 5.940 -7.086 -0.000) 9.246 2.412 ( 9.901 -2.821 -0.000) 10.295 2.812 ( -0.424 -24.935 -0.000) 24.939 3.268 ( -6.906 -19.447 -0.000) 20.637 3.777 ( 2.222 -2.018 -0.000) 3.002 3.849 ( 0.414 -3.800 -0.000) 3.823 4.044 ( -0.023 -1.446 -0.000) 1.446 4.114 ( 7.555 -3.486 -0.000) 8.320 4.266 ( 0.753 -0.048 -0.000) 0.755 4.303 ( 1.691 -1.064 -0.000) 1.998 4.636 ( 15.776 -13.053 -0.000) 20.476 4.710 ( 9.969 -10.973 -0.000) 14.825 4.975 ( 5.235 -1.252 -0.000) 5.382 5.191 ( -0.537 -4.461 -0.000) 4.493 5.205 ( 8.005 -12.296 -0.000) 14.672 5.241 ( 2.718 -5.348 -0.000) 5.999 6.514 ( 10.674 -3.936 -0.000) 11.377 6.737 ( 5.329 -10.134 -0.000) 11.449 ======================= Grid point 189 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 0.351 -1.150 0.000) 1.202 1.569 ( 1.150 -0.351 0.000) 1.202 1.775 ( 4.910 -6.939 0.000) 8.501 1.775 ( 6.939 -4.910 0.000) 8.501 2.151 ( 8.095 -15.563 0.000) 17.542 2.151 ( 15.563 -8.095 0.000) 17.542 2.373 ( 6.534 -15.464 0.000) 16.788 2.373 ( 15.464 -6.534 0.000) 16.788 2.756 ( -1.793 -22.782 -0.000) 22.853 2.756 ( 22.782 1.793 -0.000) 22.853 3.794 ( 2.146 -3.918 0.000) 4.467 3.794 ( 3.918 -2.146 0.000) 4.467 4.099 ( 0.988 -4.771 0.000) 4.872 4.099 ( 4.771 -0.988 0.000) 4.872 4.293 ( 0.878 -0.975 0.000) 1.312 4.293 ( 0.975 -0.878 0.000) 1.312 4.683 ( 15.640 -16.251 0.000) 22.555 4.683 ( 16.251 -15.640 0.000) 22.555 5.077 ( 2.310 -8.510 -0.000) 8.818 5.077 ( 8.510 -2.310 -0.000) 8.818 5.191 ( 5.909 -6.654 0.000) 8.899 5.191 ( 6.654 -5.909 0.000) 8.899 6.637 ( 10.905 -11.922 0.000) 16.157 6.637 ( 11.922 -10.905 0.000) 16.157 ======================= Grid point 216 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -0.000 -5.613 0.285) 5.620 1.187 ( -0.000 -32.258 0.246) 32.259 1.406 ( -0.000 -7.958 -3.217) 8.583 1.417 ( -0.000 -9.247 -3.419) 9.859 1.810 ( 0.000 -5.187 3.827) 6.447 1.816 ( 0.000 -5.854 2.996) 6.576 1.985 ( -0.000 -0.074 -2.302) 2.303 2.122 ( -0.000 -3.548 -2.013) 4.079 2.288 ( 0.000 -9.931 8.892) 13.330 2.455 ( 0.000 -14.796 11.928) 19.005 3.529 ( -0.000 -0.330 -13.617) 13.621 3.568 ( -0.000 -2.272 -6.938) 7.301 3.874 ( -0.000 -1.831 -1.525) 2.383 3.967 ( 0.000 -2.082 1.295) 2.452 3.980 ( -0.000 -11.218 -1.513) 11.319 4.023 ( -0.000 -4.445 -0.290) 4.455 4.246 ( 0.000 -7.033 11.839) 13.771 4.622 ( 0.000 -1.616 16.228) 16.308 4.855 ( -0.000 2.636 -1.990) 3.303 4.935 ( 0.000 0.317 1.496) 1.530 5.077 ( -0.000 7.055 -7.340) 10.181 5.313 ( -0.000 0.851 -0.440) 0.958 5.531 ( -0.000 -18.323 -13.314) 22.649 6.418 ( 0.000 -15.842 21.735) 26.896 ======================= Grid point 225 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.000 -4.799 -0.000) 4.799 1.654 ( 0.000 2.799 0.000) 2.799 1.766 ( -0.000 -5.837 -0.000) 5.837 1.889 ( -0.000 -8.656 -0.000) 8.656 1.988 ( -0.000 -5.826 -0.000) 5.826 2.005 ( -0.000 -5.468 -0.000) 5.468 2.274 ( -0.000 -6.890 -0.000) 6.890 2.324 ( -0.000 -3.882 -0.000) 3.882 2.818 ( -0.000 -25.246 -0.000) 25.246 3.363 ( -0.000 -21.636 -0.000) 21.636 3.755 ( -0.000 -1.290 -0.000) 1.290 3.855 ( -0.000 -4.573 -0.000) 4.573 3.990 ( -0.000 -2.018 -0.000) 2.018 4.080 ( -0.000 -3.939 -0.000) 3.939 4.251 ( -0.000 -2.489 -0.000) 2.489 4.260 ( -0.000 -0.779 -0.000) 0.779 4.475 ( -0.000 -9.486 -0.000) 9.486 4.613 ( -0.000 -10.396 -0.000) 10.396 4.923 ( -0.000 -0.823 -0.000) 0.823 5.133 ( -0.000 -9.453 -0.000) 9.453 5.157 ( -0.000 -10.737 -0.000) 10.737 5.262 ( 0.000 1.733 0.000) 1.733 6.401 ( -0.000 -5.133 -0.000) 5.133 6.682 ( -0.000 -11.145 -0.000) 11.145 ======================= Grid point 227 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 29.511 -5.180 -0.000) 29.962 1.541 ( 0.576 -6.328 -0.000) 6.354 1.633 ( -3.088 -6.859 -0.000) 7.522 1.725 ( 1.491 -6.674 -0.000) 6.839 1.968 ( 5.182 -7.065 -0.000) 8.761 1.996 ( 9.617 -11.885 -0.000) 15.289 2.181 ( 5.364 -7.332 -0.000) 9.085 2.290 ( 2.984 -20.326 -0.000) 20.544 2.377 ( 13.843 -4.189 -0.000) 14.463 2.818 ( -4.011 -26.041 -0.000) 26.348 3.737 ( 1.552 -2.146 -0.000) 2.649 3.764 ( 1.020 -4.543 -0.000) 4.657 4.022 ( 2.551 -1.078 -0.000) 2.769 4.043 ( 6.229 -3.703 -0.000) 7.246 4.241 ( 3.423 -2.909 -0.000) 4.493 4.277 ( 2.185 -1.453 -0.000) 2.624 4.379 ( 12.445 -14.034 -0.000) 18.757 4.445 ( 7.565 -14.503 -0.000) 16.357 4.925 ( 3.545 -3.499 -0.000) 4.981 4.979 ( 4.229 -10.768 -0.000) 11.569 5.109 ( 4.137 1.555 -0.000) 4.419 5.233 ( -4.855 -0.087 0.000) 4.856 6.353 ( 13.552 -12.061 -0.000) 18.142 6.469 ( 7.643 -17.512 -0.000) 19.107 ======================= Grid point 256 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 0.000 0.841) 0.841 0.770 ( 0.000 0.000 0.841) 0.841 1.321 ( -0.000 -0.000 -3.744) 3.744 1.321 ( -0.000 -0.000 -3.744) 3.744 1.757 ( 0.000 0.000 3.487) 3.487 1.757 ( 0.000 0.000 3.487) 3.487 2.044 ( 0.000 0.000 0.963) 0.963 2.087 ( -0.000 -0.000 -1.928) 1.928 2.087 ( -0.000 -0.000 -1.928) 1.928 2.362 ( 0.000 0.000 19.412) 19.412 3.534 ( -0.000 -0.000 -14.972) 14.972 3.548 ( -0.000 -0.000 -4.488) 4.488 3.856 ( -0.000 -0.000 -1.512) 1.512 3.856 ( -0.000 -0.000 -1.512) 1.512 3.947 ( 0.000 0.000 1.273) 1.273 3.947 ( 0.000 0.000 1.273) 1.273 4.194 ( 0.000 0.000 10.891) 10.891 4.608 ( 0.000 0.000 16.057) 16.057 4.938 ( 0.000 0.000 1.571) 1.571 4.938 ( 0.000 0.000 1.571) 1.571 5.158 ( -0.000 -0.000 -23.132) 23.132 5.322 ( -0.000 -0.000 -0.470) 0.470 5.322 ( -0.000 -0.000 -0.470) 0.470 6.227 ( 0.000 0.000 23.249) 23.249 ======================= Grid point 267 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -0.000 -7.258 -0.000) 7.258 1.546 ( -0.000 -10.777 -0.000) 10.777 1.688 ( -0.000 -11.718 -0.000) 11.718 1.713 ( -0.000 -6.570 -0.000) 6.570 1.866 ( -0.000 -6.538 -0.000) 6.538 1.893 ( -0.000 -6.064 -0.000) 6.064 2.139 ( -0.000 -6.588 -0.000) 6.588 2.233 ( -0.000 -5.186 -0.000) 5.186 2.281 ( -0.000 -25.437 -0.000) 25.437 2.869 ( -0.000 -28.385 -0.000) 28.385 3.727 ( -0.000 -1.738 -0.000) 1.738 3.756 ( -0.000 -5.091 -0.000) 5.091 3.941 ( -0.000 -2.731 -0.000) 2.731 4.004 ( -0.000 -3.671 -0.000) 3.671 4.196 ( -0.000 -4.230 -0.000) 4.230 4.207 ( -0.000 -5.441 -0.000) 5.441 4.297 ( -0.000 -8.483 -0.000) 8.483 4.387 ( -0.000 -10.930 -0.000) 10.930 4.916 ( 0.000 0.000 0.000) 0.000 4.939 ( -0.000 -9.414 -0.000) 9.414 5.049 ( 0.000 0.695 0.000) 0.695 5.294 ( 0.000 1.500 0.000) 1.500 6.204 ( -0.000 -14.741 -0.000) 14.741 6.390 ( -0.000 -19.135 -0.000) 19.135 ======================= Grid point 269 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 4.428 -30.792 -0.000) 31.109 1.212 ( 30.792 -4.428 -0.000) 31.109 1.515 ( 4.768 -4.769 0.000) 6.744 1.515 ( 4.769 -4.768 0.000) 6.744 1.835 ( 5.892 -6.068 0.000) 8.458 1.835 ( 6.068 -5.892 0.000) 8.458 2.075 ( 3.431 -3.466 0.000) 4.877 2.075 ( 3.466 -3.431 0.000) 4.877 2.356 ( -0.211 -19.680 -0.000) 19.681 2.356 ( 19.680 0.211 -0.000) 19.681 3.700 ( 1.550 -1.554 0.000) 2.195 3.700 ( 1.554 -1.550 0.000) 2.195 3.982 ( 2.750 -4.263 0.000) 5.073 3.982 ( 4.263 -2.750 0.000) 5.073 4.114 ( 9.856 -9.889 0.000) 13.962 4.114 ( 9.889 -9.856 0.000) 13.962 4.262 ( 1.999 -2.323 0.000) 3.065 4.262 ( 2.323 -1.999 0.000) 3.065 4.880 ( -0.556 -1.163 -0.000) 1.289 4.880 ( 1.163 0.556 -0.000) 1.289 5.206 ( -7.377 -2.719 0.000) 7.862 5.206 ( 2.719 7.377 0.000) 7.862 6.108 ( 14.476 -15.599 0.000) 21.281 6.108 ( 15.599 -14.476 0.000) 21.281 ======================= Grid point 308 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -0.000 -6.325 -0.000) 6.325 1.165 ( -0.000 -31.304 -0.000) 31.304 1.469 ( -0.000 -9.329 -0.000) 9.329 1.478 ( -0.000 -9.012 -0.000) 9.012 1.754 ( -0.000 -4.698 -0.000) 4.698 1.776 ( -0.000 -5.860 -0.000) 5.860 2.049 ( -0.000 -2.251 -0.000) 2.251 2.063 ( -0.000 -1.298 -0.000) 1.298 2.144 ( -0.000 -3.592 -0.000) 3.592 2.363 ( -0.000 -21.946 -0.000) 21.946 3.686 ( -0.000 -1.777 -0.000) 1.777 3.694 ( -0.000 -1.515 -0.000) 1.515 3.896 ( -0.000 -1.819 -0.000) 1.819 3.948 ( -0.000 -2.083 -0.000) 2.083 4.009 ( -0.000 -11.866 -0.000) 11.866 4.041 ( -0.000 -9.820 -0.000) 9.820 4.231 ( -0.000 -0.396 -0.000) 0.396 4.258 ( -0.000 -3.229 -0.000) 3.229 4.871 ( 0.000 1.987 0.000) 1.987 4.919 ( 0.000 0.223 0.000) 0.223 5.155 ( 0.000 9.838 0.000) 9.838 5.317 ( 0.000 0.888 0.000) 0.888 5.886 ( -0.000 -16.465 -0.000) 16.465 5.984 ( -0.000 -21.704 -0.000) 21.704 ======================= Grid point 350 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -0.000 -0.000 -0.000) 0.000 0.744 ( -0.000 -0.000 -0.000) 0.000 1.386 ( -0.000 -0.000 -0.000) 0.000 1.386 ( -0.000 -0.000 -0.000) 0.000 1.706 ( -0.000 -0.000 -0.000) 0.000 1.706 ( -0.000 -0.000 -0.000) 0.000 2.064 ( -0.000 -0.000 -6.864) 6.864 2.064 ( 0.000 0.000 6.864) 6.864 2.108 ( -0.000 -0.000 -0.000) 0.000 2.108 ( -0.000 -0.000 -0.000) 0.000 3.678 ( -0.000 -0.000 -5.452) 5.452 3.678 ( 0.000 0.000 5.452) 5.452 3.878 ( -0.000 -0.000 -0.000) 0.000 3.878 ( -0.000 -0.000 -0.000) 0.000 3.928 ( -0.000 -0.000 -0.000) 0.000 3.928 ( -0.000 -0.000 -0.000) 0.000 4.230 ( -0.000 -0.000 -16.160) 16.160 4.230 ( 0.000 0.000 16.160) 16.160 4.922 ( -0.000 -0.000 -0.000) 0.000 4.922 ( -0.000 -0.000 -0.000) 0.000 5.326 ( -0.000 -0.000 -0.000) 0.000 5.326 ( -0.000 -0.000 -0.000) 0.000 5.694 ( -0.000 -0.000 -25.689) 25.689 5.694 ( 0.000 0.000 25.689) 25.689 =================== 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 3/15552 10.0 239.144 239.144 222.955 0.000 0.000 0.000 3/15552 20.0 53.525 53.525 39.134 0.000 0.000 0.000 3/15552 30.0 23.597 23.597 14.768 0.000 0.000 0.000 3/15552 40.0 13.405 13.405 7.710 0.000 0.000 0.000 3/15552 50.0 8.992 8.992 4.989 0.000 0.000 0.000 3/15552 60.0 6.700 6.700 3.679 0.000 0.000 0.000 3/15552 70.0 5.340 5.340 2.935 0.000 0.000 0.000 3/15552 80.0 4.450 4.450 2.460 0.000 0.000 0.000 3/15552 90.0 3.825 3.825 2.129 0.000 0.000 0.000 3/15552 100.0 3.361 3.361 1.883 0.000 0.000 0.000 3/15552 110.0 3.002 3.002 1.693 0.000 0.000 0.000 3/15552 120.0 2.716 2.716 1.540 0.000 0.000 0.000 3/15552 130.0 2.482 2.482 1.414 0.000 0.000 0.000 3/15552 140.0 2.287 2.287 1.309 0.000 0.000 0.000 3/15552 150.0 2.122 2.122 1.218 0.000 0.000 0.000 3/15552 160.0 1.979 1.979 1.140 0.000 0.000 0.000 3/15552 170.0 1.855 1.855 1.072 0.000 0.000 0.000 3/15552 180.0 1.747 1.747 1.011 0.000 0.000 0.000 3/15552 190.0 1.650 1.650 0.958 0.000 0.000 0.000 3/15552 200.0 1.564 1.564 0.909 0.000 0.000 0.000 3/15552 210.0 1.487 1.487 0.866 0.000 0.000 0.000 3/15552 220.0 1.417 1.417 0.826 0.000 0.000 0.000 3/15552 230.0 1.353 1.353 0.790 0.000 0.000 0.000 3/15552 240.0 1.295 1.295 0.757 0.000 0.000 0.000 3/15552 250.0 1.242 1.242 0.727 0.000 0.000 0.000 3/15552 260.0 1.193 1.193 0.699 0.000 0.000 0.000 3/15552 270.0 1.148 1.148 0.673 0.000 0.000 0.000 3/15552 280.0 1.106 1.106 0.649 0.000 0.000 0.000 3/15552 290.0 1.068 1.068 0.627 0.000 0.000 0.000 3/15552 300.0 1.031 1.031 0.606 0.000 0.000 0.000 3/15552 310.0 0.998 0.998 0.587 0.000 0.000 0.000 3/15552 320.0 0.966 0.966 0.569 0.000 0.000 0.000 3/15552 330.0 0.936 0.936 0.551 0.000 0.000 0.000 3/15552 340.0 0.909 0.909 0.535 0.000 0.000 0.000 3/15552 350.0 0.882 0.882 0.520 0.000 0.000 0.000 3/15552 360.0 0.858 0.858 0.506 0.000 0.000 0.000 3/15552 370.0 0.834 0.834 0.492 0.000 0.000 0.000 3/15552 380.0 0.812 0.812 0.479 0.000 0.000 0.000 3/15552 390.0 0.791 0.791 0.467 0.000 0.000 0.000 3/15552 400.0 0.771 0.771 0.455 0.000 0.000 0.000 3/15552 410.0 0.752 0.752 0.444 0.000 0.000 0.000 3/15552 420.0 0.734 0.734 0.434 0.000 0.000 0.000 3/15552 430.0 0.717 0.717 0.424 0.000 0.000 0.000 3/15552 440.0 0.701 0.701 0.414 0.000 0.000 0.000 3/15552 450.0 0.685 0.685 0.405 0.000 0.000 0.000 3/15552 460.0 0.670 0.670 0.396 0.000 0.000 0.000 3/15552 470.0 0.656 0.656 0.388 0.000 0.000 0.000 3/15552 480.0 0.642 0.642 0.380 0.000 0.000 0.000 3/15552 490.0 0.629 0.629 0.372 0.000 0.000 0.000 3/15552 500.0 0.616 0.616 0.365 0.000 0.000 0.000 3/15552 510.0 0.604 0.604 0.358 0.000 0.000 0.000 3/15552 520.0 0.592 0.592 0.351 0.000 0.000 0.000 3/15552 530.0 0.581 0.581 0.344 0.000 0.000 0.000 3/15552 540.0 0.570 0.570 0.338 0.000 0.000 0.000 3/15552 550.0 0.560 0.560 0.332 0.000 0.000 0.000 3/15552 560.0 0.550 0.550 0.326 0.000 0.000 0.000 3/15552 570.0 0.540 0.540 0.320 0.000 0.000 0.000 3/15552 580.0 0.531 0.531 0.315 0.000 0.000 0.000 3/15552 590.0 0.522 0.522 0.309 0.000 0.000 0.000 3/15552 600.0 0.513 0.513 0.304 0.000 0.000 0.000 3/15552 610.0 0.505 0.505 0.299 0.000 0.000 0.000 3/15552 620.0 0.497 0.497 0.294 0.000 0.000 0.000 3/15552 630.0 0.489 0.489 0.290 0.000 0.000 0.000 3/15552 640.0 0.481 0.481 0.285 0.000 0.000 0.000 3/15552 650.0 0.474 0.474 0.281 0.000 0.000 0.000 3/15552 660.0 0.466 0.466 0.277 0.000 0.000 0.000 3/15552 670.0 0.459 0.459 0.273 0.000 0.000 0.000 3/15552 680.0 0.453 0.453 0.269 0.000 0.000 0.000 3/15552 690.0 0.446 0.446 0.265 0.000 0.000 0.000 3/15552 700.0 0.440 0.440 0.261 0.000 0.000 0.000 3/15552 710.0 0.434 0.434 0.257 0.000 0.000 0.000 3/15552 720.0 0.428 0.428 0.254 0.000 0.000 0.000 3/15552 730.0 0.422 0.422 0.250 0.000 0.000 0.000 3/15552 740.0 0.416 0.416 0.247 0.000 0.000 0.000 3/15552 750.0 0.410 0.410 0.244 0.000 0.000 0.000 3/15552 760.0 0.405 0.405 0.240 0.000 0.000 0.000 3/15552 770.0 0.400 0.400 0.237 0.000 0.000 0.000 3/15552 780.0 0.395 0.395 0.234 0.000 0.000 0.000 3/15552 790.0 0.390 0.390 0.231 0.000 0.000 0.000 3/15552 800.0 0.385 0.385 0.228 0.000 0.000 0.000 3/15552 810.0 0.380 0.380 0.226 0.000 0.000 0.000 3/15552 820.0 0.375 0.375 0.223 0.000 0.000 0.000 3/15552 830.0 0.371 0.371 0.220 0.000 0.000 0.000 3/15552 840.0 0.366 0.366 0.218 0.000 0.000 0.000 3/15552 850.0 0.362 0.362 0.215 0.000 0.000 0.000 3/15552 860.0 0.358 0.358 0.213 0.000 0.000 0.000 3/15552 870.0 0.354 0.354 0.210 0.000 0.000 0.000 3/15552 880.0 0.350 0.350 0.208 0.000 0.000 0.000 3/15552 890.0 0.346 0.346 0.205 0.000 0.000 0.000 3/15552 900.0 0.342 0.342 0.203 0.000 0.000 0.000 3/15552 910.0 0.338 0.338 0.201 0.000 0.000 0.000 3/15552 920.0 0.335 0.335 0.199 0.000 0.000 0.000 3/15552 930.0 0.331 0.331 0.197 0.000 0.000 0.000 3/15552 940.0 0.327 0.327 0.195 0.000 0.000 0.000 3/15552 950.0 0.324 0.324 0.193 0.000 0.000 0.000 3/15552 960.0 0.321 0.321 0.191 0.000 0.000 0.000 3/15552 970.0 0.317 0.317 0.189 0.000 0.000 0.000 3/15552 980.0 0.314 0.314 0.187 0.000 0.000 0.000 3/15552 990.0 0.311 0.311 0.185 0.000 0.000 0.000 3/15552 1000.0 0.308 0.308 0.183 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:30:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|