----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:30:18]------------------------- 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 -2.810348334999999 2.810348334999999 5.688636285000000 b 2.810348334999999 -2.810348334999999 5.688636285000000 c 2.810348334999999 2.810348334999999 -5.688636285000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 *3 Se 0.75213435777978 0.75213435777978 0.00000000000000 78.960 4 Se 0.99786564222022 0.49786564222022 0.50000000000000 78.960 5 Se 0.50213435777978 0.00213435777978 0.50000000000000 78.960 6 Se 0.24786564222022 0.24786564222022 0.00000000000000 78.960 *7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.620696669999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.620696669999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.377272570000001 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 3 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 4 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 *5 Se 0.50000000000000 0.50000000000000 0.25213435777978 78.960 > 3 6 Se 0.00000000000000 0.50000000000000 0.49786564222022 78.960 > 4 7 Se 0.00000000000000 0.50000000000000 0.00213435777978 78.960 > 5 8 Se 0.00000000000000 0.00000000000000 0.24786564222022 78.960 > 6 9 Se 0.00000000000000 0.00000000000000 0.75213435777978 78.960 > 3 10 Se 0.50000000000000 0.00000000000000 0.99786564222022 78.960 > 4 11 Se 0.50000000000000 0.00000000000000 0.50213435777978 78.960 > 5 12 Se 0.50000000000000 0.50000000000000 0.74786564222022 78.960 > 6 *13 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 7 14 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 8 15 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 7 16 Y 0.50000000000000 0.00000000000000 0.75000000000000 88.906 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.862090009999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.862090009999996 0.000000000000000 c 0.000000000000000 0.000000000000000 11.377272570000001 Atomic positions (fractional): *1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 2 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 2 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 2 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 2 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 2 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 2 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 2 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 2 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 2 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 2 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 2 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 2 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 2 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 2 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 2 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 2 *37 Se 0.16666666666667 0.16666666666667 0.25213435777978 78.960 > 3 38 Se 0.50000000000000 0.16666666666667 0.25213435777978 78.960 > 3 39 Se 0.83333333333333 0.16666666666667 0.25213435777978 78.960 > 3 40 Se 0.16666666666667 0.50000000000000 0.25213435777978 78.960 > 3 41 Se 0.50000000000000 0.50000000000000 0.25213435777978 78.960 > 3 42 Se 0.83333333333333 0.50000000000000 0.25213435777978 78.960 > 3 43 Se 0.16666666666667 0.83333333333333 0.25213435777978 78.960 > 3 44 Se 0.50000000000000 0.83333333333333 0.25213435777978 78.960 > 3 45 Se 0.83333333333333 0.83333333333333 0.25213435777978 78.960 > 3 46 Se 0.00000000000000 0.16666666666667 0.49786564222022 78.960 > 4 47 Se 0.33333333333333 0.16666666666667 0.49786564222022 78.960 > 4 48 Se 0.66666666666667 0.16666666666667 0.49786564222022 78.960 > 4 49 Se 0.00000000000000 0.50000000000000 0.49786564222022 78.960 > 4 50 Se 0.33333333333333 0.50000000000000 0.49786564222022 78.960 > 4 51 Se 0.66666666666667 0.50000000000000 0.49786564222022 78.960 > 4 52 Se 0.00000000000000 0.83333333333333 0.49786564222022 78.960 > 4 53 Se 0.33333333333333 0.83333333333333 0.49786564222022 78.960 > 4 54 Se 0.66666666666667 0.83333333333333 0.49786564222022 78.960 > 4 55 Se 0.00000000000000 0.16666666666667 0.00213435777978 78.960 > 5 56 Se 0.33333333333333 0.16666666666667 0.00213435777978 78.960 > 5 57 Se 0.66666666666667 0.16666666666667 0.00213435777978 78.960 > 5 58 Se 0.00000000000000 0.50000000000000 0.00213435777978 78.960 > 5 59 Se 0.33333333333333 0.50000000000000 0.00213435777978 78.960 > 5 60 Se 0.66666666666667 0.50000000000000 0.00213435777978 78.960 > 5 61 Se 0.00000000000000 0.83333333333333 0.00213435777978 78.960 > 5 62 Se 0.33333333333333 0.83333333333333 0.00213435777978 78.960 > 5 63 Se 0.66666666666667 0.83333333333333 0.00213435777978 78.960 > 5 64 Se 0.00000000000000 0.00000000000000 0.24786564222022 78.960 > 6 65 Se 0.33333333333333 0.00000000000000 0.24786564222022 78.960 > 6 66 Se 0.66666666666667 0.00000000000000 0.24786564222022 78.960 > 6 67 Se 0.00000000000000 0.33333333333333 0.24786564222022 78.960 > 6 68 Se 0.33333333333333 0.33333333333333 0.24786564222022 78.960 > 6 69 Se 0.66666666666667 0.33333333333333 0.24786564222022 78.960 > 6 70 Se 0.00000000000000 0.66666666666667 0.24786564222022 78.960 > 6 71 Se 0.33333333333333 0.66666666666667 0.24786564222022 78.960 > 6 72 Se 0.66666666666667 0.66666666666667 0.24786564222022 78.960 > 6 73 Se 0.00000000000000 0.00000000000000 0.75213435777978 78.960 > 3 74 Se 0.33333333333333 0.00000000000000 0.75213435777978 78.960 > 3 75 Se 0.66666666666667 0.00000000000000 0.75213435777978 78.960 > 3 76 Se 0.00000000000000 0.33333333333333 0.75213435777978 78.960 > 3 77 Se 0.33333333333333 0.33333333333333 0.75213435777978 78.960 > 3 78 Se 0.66666666666667 0.33333333333333 0.75213435777978 78.960 > 3 79 Se 0.00000000000000 0.66666666666667 0.75213435777978 78.960 > 3 80 Se 0.33333333333333 0.66666666666667 0.75213435777978 78.960 > 3 81 Se 0.66666666666667 0.66666666666667 0.75213435777978 78.960 > 3 82 Se 0.16666666666667 0.00000000000000 0.99786564222022 78.960 > 4 83 Se 0.50000000000000 0.00000000000000 0.99786564222022 78.960 > 4 84 Se 0.83333333333333 0.00000000000000 0.99786564222022 78.960 > 4 85 Se 0.16666666666667 0.33333333333333 0.99786564222022 78.960 > 4 86 Se 0.50000000000000 0.33333333333333 0.99786564222022 78.960 > 4 87 Se 0.83333333333333 0.33333333333333 0.99786564222022 78.960 > 4 88 Se 0.16666666666667 0.66666666666667 0.99786564222022 78.960 > 4 89 Se 0.50000000000000 0.66666666666667 0.99786564222022 78.960 > 4 90 Se 0.83333333333333 0.66666666666667 0.99786564222022 78.960 > 4 91 Se 0.16666666666667 0.00000000000000 0.50213435777978 78.960 > 5 92 Se 0.50000000000000 0.00000000000000 0.50213435777978 78.960 > 5 93 Se 0.83333333333333 0.00000000000000 0.50213435777978 78.960 > 5 94 Se 0.16666666666667 0.33333333333333 0.50213435777978 78.960 > 5 95 Se 0.50000000000000 0.33333333333333 0.50213435777978 78.960 > 5 96 Se 0.83333333333333 0.33333333333333 0.50213435777978 78.960 > 5 97 Se 0.16666666666667 0.66666666666667 0.50213435777978 78.960 > 5 98 Se 0.50000000000000 0.66666666666667 0.50213435777978 78.960 > 5 99 Se 0.83333333333333 0.66666666666667 0.50213435777978 78.960 > 5 100 Se 0.16666666666667 0.16666666666667 0.74786564222022 78.960 > 6 101 Se 0.50000000000000 0.16666666666667 0.74786564222022 78.960 > 6 102 Se 0.83333333333333 0.16666666666667 0.74786564222022 78.960 > 6 103 Se 0.16666666666667 0.50000000000000 0.74786564222022 78.960 > 6 104 Se 0.50000000000000 0.50000000000000 0.74786564222022 78.960 > 6 105 Se 0.83333333333333 0.50000000000000 0.74786564222022 78.960 > 6 106 Se 0.16666666666667 0.83333333333333 0.74786564222022 78.960 > 6 107 Se 0.50000000000000 0.83333333333333 0.74786564222022 78.960 > 6 108 Se 0.83333333333333 0.83333333333333 0.74786564222022 78.960 > 6 *109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 7 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 7 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 7 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 7 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 7 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 7 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 7 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 7 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 7 118 Y 0.00000000000000 0.16666666666667 0.25000000000000 88.906 > 8 119 Y 0.33333333333333 0.16666666666667 0.25000000000000 88.906 > 8 120 Y 0.66666666666667 0.16666666666667 0.25000000000000 88.906 > 8 121 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 8 122 Y 0.33333333333333 0.50000000000000 0.25000000000000 88.906 > 8 123 Y 0.66666666666667 0.50000000000000 0.25000000000000 88.906 > 8 124 Y 0.00000000000000 0.83333333333333 0.25000000000000 88.906 > 8 125 Y 0.33333333333333 0.83333333333333 0.25000000000000 88.906 > 8 126 Y 0.66666666666667 0.83333333333333 0.25000000000000 88.906 > 8 127 Y 0.16666666666667 0.16666666666667 0.50000000000000 88.906 > 7 128 Y 0.50000000000000 0.16666666666667 0.50000000000000 88.906 > 7 129 Y 0.83333333333333 0.16666666666667 0.50000000000000 88.906 > 7 130 Y 0.16666666666667 0.50000000000000 0.50000000000000 88.906 > 7 131 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 7 132 Y 0.83333333333333 0.50000000000000 0.50000000000000 88.906 > 7 133 Y 0.16666666666667 0.83333333333333 0.50000000000000 88.906 > 7 134 Y 0.50000000000000 0.83333333333333 0.50000000000000 88.906 > 7 135 Y 0.83333333333333 0.83333333333333 0.50000000000000 88.906 > 7 136 Y 0.16666666666667 0.00000000000000 0.75000000000000 88.906 > 8 137 Y 0.50000000000000 0.00000000000000 0.75000000000000 88.906 > 8 138 Y 0.83333333333333 0.00000000000000 0.75000000000000 88.906 > 8 139 Y 0.16666666666667 0.33333333333333 0.75000000000000 88.906 > 8 140 Y 0.50000000000000 0.33333333333333 0.75000000000000 88.906 > 8 141 Y 0.83333333333333 0.33333333333333 0.75000000000000 88.906 > 8 142 Y 0.16666666666667 0.66666666666667 0.75000000000000 88.906 > 8 143 Y 0.50000000000000 0.66666666666667 0.75000000000000 88.906 > 8 144 Y 0.83333333333333 0.66666666666667 0.75000000000000 88.906 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7108876 0.0000000 0.0000000 0.0000000 7.7108876 0.0000000 0.0000000 0.0000000 7.1214900 -------------------------- Born effective charges -------------------------- 1 Li 1.2117668 0.0000000 0.0000000 0.0000000 1.2117668 0.0000000 0.0000000 0.0000000 1.3515933 2 Li 1.2117668 0.0000000 0.0000000 0.0000000 1.2117668 0.0000000 0.0000000 0.0000000 1.3515933 3 Se -3.8748828 0.0000000 0.0000000 0.0000000 -1.7499922 0.0000000 0.0000000 0.0000000 -2.4656758 4 Se -3.8748828 0.0000000 0.0000000 0.0000000 -1.7499922 0.0000000 0.0000000 0.0000000 -2.4656758 5 Se -1.7499922 0.0000000 0.0000000 0.0000000 -3.8748828 0.0000000 0.0000000 0.0000000 -2.4656758 6 Se -1.7499922 0.0000000 0.0000000 0.0000000 -3.8748828 0.0000000 0.0000000 0.0000000 -2.4656758 7 Y 4.4131083 0.0000000 0.0000000 0.0000000 4.4131083 0.0000000 0.0000000 0.0000000 3.5797582 8 Y 4.4131083 0.0000000 0.0000000 0.0000000 4.4131083 0.0000000 0.0000000 0.0000000 3.5797582 ---------------------------------------------------------------------------- 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): 0.015 Solver_block: 80 / 80 - Time: 0.383 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.410 --------------------------------- 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 (xx) -0.00000000 (xx) 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 09:30:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:25]------------------------- 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 -2.810348334999999 2.810348334999999 5.688636285000000 b 2.810348334999999 -2.810348334999999 5.688636285000000 c 2.810348334999999 2.810348334999999 -5.688636285000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Se 0.75213435777978 0.75213435777978 0.00000000000000 78.960 4 Se 0.99786564222022 0.49786564222022 0.50000000000000 78.960 5 Se 0.50213435777978 0.00213435777978 0.50000000000000 78.960 6 Se 0.24786564222022 0.24786564222022 0.00000000000000 78.960 7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.862090009999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.862090009999996 0.000000000000000 c 0.000000000000000 0.000000000000000 11.377272570000001 Atomic positions (fractional): 1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 10 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 10 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 10 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 10 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 10 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 10 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 10 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 10 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 10 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 37 Se 0.16666666666667 0.16666666666667 0.25213435777978 78.960 > 37 38 Se 0.50000000000000 0.16666666666667 0.25213435777978 78.960 > 37 39 Se 0.83333333333333 0.16666666666667 0.25213435777978 78.960 > 37 40 Se 0.16666666666667 0.50000000000000 0.25213435777978 78.960 > 37 41 Se 0.50000000000000 0.50000000000000 0.25213435777978 78.960 > 37 42 Se 0.83333333333333 0.50000000000000 0.25213435777978 78.960 > 37 43 Se 0.16666666666667 0.83333333333333 0.25213435777978 78.960 > 37 44 Se 0.50000000000000 0.83333333333333 0.25213435777978 78.960 > 37 45 Se 0.83333333333333 0.83333333333333 0.25213435777978 78.960 > 37 46 Se 0.00000000000000 0.16666666666667 0.49786564222022 78.960 > 46 47 Se 0.33333333333333 0.16666666666667 0.49786564222022 78.960 > 46 48 Se 0.66666666666667 0.16666666666667 0.49786564222022 78.960 > 46 49 Se 0.00000000000000 0.50000000000000 0.49786564222022 78.960 > 46 50 Se 0.33333333333333 0.50000000000000 0.49786564222022 78.960 > 46 51 Se 0.66666666666667 0.50000000000000 0.49786564222022 78.960 > 46 52 Se 0.00000000000000 0.83333333333333 0.49786564222022 78.960 > 46 53 Se 0.33333333333333 0.83333333333333 0.49786564222022 78.960 > 46 54 Se 0.66666666666667 0.83333333333333 0.49786564222022 78.960 > 46 55 Se 0.00000000000000 0.16666666666667 0.00213435777978 78.960 > 55 56 Se 0.33333333333333 0.16666666666667 0.00213435777978 78.960 > 55 57 Se 0.66666666666667 0.16666666666667 0.00213435777978 78.960 > 55 58 Se 0.00000000000000 0.50000000000000 0.00213435777978 78.960 > 55 59 Se 0.33333333333333 0.50000000000000 0.00213435777978 78.960 > 55 60 Se 0.66666666666667 0.50000000000000 0.00213435777978 78.960 > 55 61 Se 0.00000000000000 0.83333333333333 0.00213435777978 78.960 > 55 62 Se 0.33333333333333 0.83333333333333 0.00213435777978 78.960 > 55 63 Se 0.66666666666667 0.83333333333333 0.00213435777978 78.960 > 55 64 Se 0.00000000000000 0.00000000000000 0.24786564222022 78.960 > 64 65 Se 0.33333333333333 0.00000000000000 0.24786564222022 78.960 > 64 66 Se 0.66666666666667 0.00000000000000 0.24786564222022 78.960 > 64 67 Se 0.00000000000000 0.33333333333333 0.24786564222022 78.960 > 64 68 Se 0.33333333333333 0.33333333333333 0.24786564222022 78.960 > 64 69 Se 0.66666666666667 0.33333333333333 0.24786564222022 78.960 > 64 70 Se 0.00000000000000 0.66666666666667 0.24786564222022 78.960 > 64 71 Se 0.33333333333333 0.66666666666667 0.24786564222022 78.960 > 64 72 Se 0.66666666666667 0.66666666666667 0.24786564222022 78.960 > 64 73 Se 0.00000000000000 0.00000000000000 0.75213435777978 78.960 > 37 74 Se 0.33333333333333 0.00000000000000 0.75213435777978 78.960 > 37 75 Se 0.66666666666667 0.00000000000000 0.75213435777978 78.960 > 37 76 Se 0.00000000000000 0.33333333333333 0.75213435777978 78.960 > 37 77 Se 0.33333333333333 0.33333333333333 0.75213435777978 78.960 > 37 78 Se 0.66666666666667 0.33333333333333 0.75213435777978 78.960 > 37 79 Se 0.00000000000000 0.66666666666667 0.75213435777978 78.960 > 37 80 Se 0.33333333333333 0.66666666666667 0.75213435777978 78.960 > 37 81 Se 0.66666666666667 0.66666666666667 0.75213435777978 78.960 > 37 82 Se 0.16666666666667 0.00000000000000 0.99786564222022 78.960 > 46 83 Se 0.50000000000000 0.00000000000000 0.99786564222022 78.960 > 46 84 Se 0.83333333333333 0.00000000000000 0.99786564222022 78.960 > 46 85 Se 0.16666666666667 0.33333333333333 0.99786564222022 78.960 > 46 86 Se 0.50000000000000 0.33333333333333 0.99786564222022 78.960 > 46 87 Se 0.83333333333333 0.33333333333333 0.99786564222022 78.960 > 46 88 Se 0.16666666666667 0.66666666666667 0.99786564222022 78.960 > 46 89 Se 0.50000000000000 0.66666666666667 0.99786564222022 78.960 > 46 90 Se 0.83333333333333 0.66666666666667 0.99786564222022 78.960 > 46 91 Se 0.16666666666667 0.00000000000000 0.50213435777978 78.960 > 55 92 Se 0.50000000000000 0.00000000000000 0.50213435777978 78.960 > 55 93 Se 0.83333333333333 0.00000000000000 0.50213435777978 78.960 > 55 94 Se 0.16666666666667 0.33333333333333 0.50213435777978 78.960 > 55 95 Se 0.50000000000000 0.33333333333333 0.50213435777978 78.960 > 55 96 Se 0.83333333333333 0.33333333333333 0.50213435777978 78.960 > 55 97 Se 0.16666666666667 0.66666666666667 0.50213435777978 78.960 > 55 98 Se 0.50000000000000 0.66666666666667 0.50213435777978 78.960 > 55 99 Se 0.83333333333333 0.66666666666667 0.50213435777978 78.960 > 55 100 Se 0.16666666666667 0.16666666666667 0.74786564222022 78.960 > 64 101 Se 0.50000000000000 0.16666666666667 0.74786564222022 78.960 > 64 102 Se 0.83333333333333 0.16666666666667 0.74786564222022 78.960 > 64 103 Se 0.16666666666667 0.50000000000000 0.74786564222022 78.960 > 64 104 Se 0.50000000000000 0.50000000000000 0.74786564222022 78.960 > 64 105 Se 0.83333333333333 0.50000000000000 0.74786564222022 78.960 > 64 106 Se 0.16666666666667 0.83333333333333 0.74786564222022 78.960 > 64 107 Se 0.50000000000000 0.83333333333333 0.74786564222022 78.960 > 64 108 Se 0.83333333333333 0.83333333333333 0.74786564222022 78.960 > 64 109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 109 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 109 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 109 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 109 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 109 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 109 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 109 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 109 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 109 118 Y 0.00000000000000 0.16666666666667 0.25000000000000 88.906 > 118 119 Y 0.33333333333333 0.16666666666667 0.25000000000000 88.906 > 118 120 Y 0.66666666666667 0.16666666666667 0.25000000000000 88.906 > 118 121 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 118 122 Y 0.33333333333333 0.50000000000000 0.25000000000000 88.906 > 118 123 Y 0.66666666666667 0.50000000000000 0.25000000000000 88.906 > 118 124 Y 0.00000000000000 0.83333333333333 0.25000000000000 88.906 > 118 125 Y 0.33333333333333 0.83333333333333 0.25000000000000 88.906 > 118 126 Y 0.66666666666667 0.83333333333333 0.25000000000000 88.906 > 118 127 Y 0.16666666666667 0.16666666666667 0.50000000000000 88.906 > 109 128 Y 0.50000000000000 0.16666666666667 0.50000000000000 88.906 > 109 129 Y 0.83333333333333 0.16666666666667 0.50000000000000 88.906 > 109 130 Y 0.16666666666667 0.50000000000000 0.50000000000000 88.906 > 109 131 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 109 132 Y 0.83333333333333 0.50000000000000 0.50000000000000 88.906 > 109 133 Y 0.16666666666667 0.83333333333333 0.50000000000000 88.906 > 109 134 Y 0.50000000000000 0.83333333333333 0.50000000000000 88.906 > 109 135 Y 0.83333333333333 0.83333333333333 0.50000000000000 88.906 > 109 136 Y 0.16666666666667 0.00000000000000 0.75000000000000 88.906 > 118 137 Y 0.50000000000000 0.00000000000000 0.75000000000000 88.906 > 118 138 Y 0.83333333333333 0.00000000000000 0.75000000000000 88.906 > 118 139 Y 0.16666666666667 0.33333333333333 0.75000000000000 88.906 > 118 140 Y 0.50000000000000 0.33333333333333 0.75000000000000 88.906 > 118 141 Y 0.83333333333333 0.33333333333333 0.75000000000000 88.906 > 118 142 Y 0.16666666666667 0.66666666666667 0.75000000000000 88.906 > 118 143 Y 0.50000000000000 0.66666666666667 0.75000000000000 88.906 > 118 144 Y 0.83333333333333 0.66666666666667 0.75000000000000 88.906 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7108876 0.0000000 0.0000000 0.0000000 7.7108876 0.0000000 0.0000000 0.0000000 7.1214900 -------------------------- Born effective charges -------------------------- 1 Li 1.2117668 0.0000000 0.0000000 0.0000000 1.2117668 0.0000000 0.0000000 0.0000000 1.3515933 2 Li 1.2117668 0.0000000 0.0000000 0.0000000 1.2117668 0.0000000 0.0000000 0.0000000 1.3515933 3 Se -3.8748828 0.0000000 0.0000000 0.0000000 -1.7499922 0.0000000 0.0000000 0.0000000 -2.4656758 4 Se -3.8748828 0.0000000 0.0000000 0.0000000 -1.7499922 0.0000000 0.0000000 0.0000000 -2.4656758 5 Se -1.7499922 0.0000000 0.0000000 0.0000000 -3.8748828 0.0000000 0.0000000 0.0000000 -2.4656758 6 Se -1.7499922 0.0000000 0.0000000 0.0000000 -3.8748828 0.0000000 0.0000000 0.0000000 -2.4656758 7 Y 4.4131083 0.0000000 0.0000000 0.0000000 4.4131083 0.0000000 0.0000000 0.0000000 3.5797582 8 Y 4.4131083 0.0000000 0.0000000 0.0000000 4.4131083 0.0000000 0.0000000 0.0000000 3.5797582 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:30:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:35]------------------------- 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 -2.810348334999999 2.810348334999999 5.688636285000000 b 2.810348334999999 -2.810348334999999 5.688636285000000 c 2.810348334999999 2.810348334999999 -5.688636285000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Se 0.75213435777978 0.75213435777978 0.00000000000000 78.960 4 Se 0.99786564222022 0.49786564222022 0.50000000000000 78.960 5 Se 0.50213435777978 0.00213435777978 0.50000000000000 78.960 6 Se 0.24786564222022 0.24786564222022 0.00000000000000 78.960 7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.862090009999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.862090009999996 0.000000000000000 c 0.000000000000000 0.000000000000000 11.377272570000001 Atomic positions (fractional): 1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 10 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 10 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 10 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 10 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 10 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 10 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 10 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 10 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 10 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 37 Se 0.16666666666667 0.16666666666667 0.25213435777978 78.960 > 37 38 Se 0.50000000000000 0.16666666666667 0.25213435777978 78.960 > 37 39 Se 0.83333333333333 0.16666666666667 0.25213435777978 78.960 > 37 40 Se 0.16666666666667 0.50000000000000 0.25213435777978 78.960 > 37 41 Se 0.50000000000000 0.50000000000000 0.25213435777978 78.960 > 37 42 Se 0.83333333333333 0.50000000000000 0.25213435777978 78.960 > 37 43 Se 0.16666666666667 0.83333333333333 0.25213435777978 78.960 > 37 44 Se 0.50000000000000 0.83333333333333 0.25213435777978 78.960 > 37 45 Se 0.83333333333333 0.83333333333333 0.25213435777978 78.960 > 37 46 Se 0.00000000000000 0.16666666666667 0.49786564222022 78.960 > 46 47 Se 0.33333333333333 0.16666666666667 0.49786564222022 78.960 > 46 48 Se 0.66666666666667 0.16666666666667 0.49786564222022 78.960 > 46 49 Se 0.00000000000000 0.50000000000000 0.49786564222022 78.960 > 46 50 Se 0.33333333333333 0.50000000000000 0.49786564222022 78.960 > 46 51 Se 0.66666666666667 0.50000000000000 0.49786564222022 78.960 > 46 52 Se 0.00000000000000 0.83333333333333 0.49786564222022 78.960 > 46 53 Se 0.33333333333333 0.83333333333333 0.49786564222022 78.960 > 46 54 Se 0.66666666666667 0.83333333333333 0.49786564222022 78.960 > 46 55 Se 0.00000000000000 0.16666666666667 0.00213435777978 78.960 > 55 56 Se 0.33333333333333 0.16666666666667 0.00213435777978 78.960 > 55 57 Se 0.66666666666667 0.16666666666667 0.00213435777978 78.960 > 55 58 Se 0.00000000000000 0.50000000000000 0.00213435777978 78.960 > 55 59 Se 0.33333333333333 0.50000000000000 0.00213435777978 78.960 > 55 60 Se 0.66666666666667 0.50000000000000 0.00213435777978 78.960 > 55 61 Se 0.00000000000000 0.83333333333333 0.00213435777978 78.960 > 55 62 Se 0.33333333333333 0.83333333333333 0.00213435777978 78.960 > 55 63 Se 0.66666666666667 0.83333333333333 0.00213435777978 78.960 > 55 64 Se 0.00000000000000 0.00000000000000 0.24786564222022 78.960 > 64 65 Se 0.33333333333333 0.00000000000000 0.24786564222022 78.960 > 64 66 Se 0.66666666666667 0.00000000000000 0.24786564222022 78.960 > 64 67 Se 0.00000000000000 0.33333333333333 0.24786564222022 78.960 > 64 68 Se 0.33333333333333 0.33333333333333 0.24786564222022 78.960 > 64 69 Se 0.66666666666667 0.33333333333333 0.24786564222022 78.960 > 64 70 Se 0.00000000000000 0.66666666666667 0.24786564222022 78.960 > 64 71 Se 0.33333333333333 0.66666666666667 0.24786564222022 78.960 > 64 72 Se 0.66666666666667 0.66666666666667 0.24786564222022 78.960 > 64 73 Se 0.00000000000000 0.00000000000000 0.75213435777978 78.960 > 37 74 Se 0.33333333333333 0.00000000000000 0.75213435777978 78.960 > 37 75 Se 0.66666666666667 0.00000000000000 0.75213435777978 78.960 > 37 76 Se 0.00000000000000 0.33333333333333 0.75213435777978 78.960 > 37 77 Se 0.33333333333333 0.33333333333333 0.75213435777978 78.960 > 37 78 Se 0.66666666666667 0.33333333333333 0.75213435777978 78.960 > 37 79 Se 0.00000000000000 0.66666666666667 0.75213435777978 78.960 > 37 80 Se 0.33333333333333 0.66666666666667 0.75213435777978 78.960 > 37 81 Se 0.66666666666667 0.66666666666667 0.75213435777978 78.960 > 37 82 Se 0.16666666666667 0.00000000000000 0.99786564222022 78.960 > 46 83 Se 0.50000000000000 0.00000000000000 0.99786564222022 78.960 > 46 84 Se 0.83333333333333 0.00000000000000 0.99786564222022 78.960 > 46 85 Se 0.16666666666667 0.33333333333333 0.99786564222022 78.960 > 46 86 Se 0.50000000000000 0.33333333333333 0.99786564222022 78.960 > 46 87 Se 0.83333333333333 0.33333333333333 0.99786564222022 78.960 > 46 88 Se 0.16666666666667 0.66666666666667 0.99786564222022 78.960 > 46 89 Se 0.50000000000000 0.66666666666667 0.99786564222022 78.960 > 46 90 Se 0.83333333333333 0.66666666666667 0.99786564222022 78.960 > 46 91 Se 0.16666666666667 0.00000000000000 0.50213435777978 78.960 > 55 92 Se 0.50000000000000 0.00000000000000 0.50213435777978 78.960 > 55 93 Se 0.83333333333333 0.00000000000000 0.50213435777978 78.960 > 55 94 Se 0.16666666666667 0.33333333333333 0.50213435777978 78.960 > 55 95 Se 0.50000000000000 0.33333333333333 0.50213435777978 78.960 > 55 96 Se 0.83333333333333 0.33333333333333 0.50213435777978 78.960 > 55 97 Se 0.16666666666667 0.66666666666667 0.50213435777978 78.960 > 55 98 Se 0.50000000000000 0.66666666666667 0.50213435777978 78.960 > 55 99 Se 0.83333333333333 0.66666666666667 0.50213435777978 78.960 > 55 100 Se 0.16666666666667 0.16666666666667 0.74786564222022 78.960 > 64 101 Se 0.50000000000000 0.16666666666667 0.74786564222022 78.960 > 64 102 Se 0.83333333333333 0.16666666666667 0.74786564222022 78.960 > 64 103 Se 0.16666666666667 0.50000000000000 0.74786564222022 78.960 > 64 104 Se 0.50000000000000 0.50000000000000 0.74786564222022 78.960 > 64 105 Se 0.83333333333333 0.50000000000000 0.74786564222022 78.960 > 64 106 Se 0.16666666666667 0.83333333333333 0.74786564222022 78.960 > 64 107 Se 0.50000000000000 0.83333333333333 0.74786564222022 78.960 > 64 108 Se 0.83333333333333 0.83333333333333 0.74786564222022 78.960 > 64 109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 109 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 109 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 109 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 109 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 109 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 109 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 109 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 109 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 109 118 Y 0.00000000000000 0.16666666666667 0.25000000000000 88.906 > 118 119 Y 0.33333333333333 0.16666666666667 0.25000000000000 88.906 > 118 120 Y 0.66666666666667 0.16666666666667 0.25000000000000 88.906 > 118 121 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 118 122 Y 0.33333333333333 0.50000000000000 0.25000000000000 88.906 > 118 123 Y 0.66666666666667 0.50000000000000 0.25000000000000 88.906 > 118 124 Y 0.00000000000000 0.83333333333333 0.25000000000000 88.906 > 118 125 Y 0.33333333333333 0.83333333333333 0.25000000000000 88.906 > 118 126 Y 0.66666666666667 0.83333333333333 0.25000000000000 88.906 > 118 127 Y 0.16666666666667 0.16666666666667 0.50000000000000 88.906 > 109 128 Y 0.50000000000000 0.16666666666667 0.50000000000000 88.906 > 109 129 Y 0.83333333333333 0.16666666666667 0.50000000000000 88.906 > 109 130 Y 0.16666666666667 0.50000000000000 0.50000000000000 88.906 > 109 131 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 109 132 Y 0.83333333333333 0.50000000000000 0.50000000000000 88.906 > 109 133 Y 0.16666666666667 0.83333333333333 0.50000000000000 88.906 > 109 134 Y 0.50000000000000 0.83333333333333 0.50000000000000 88.906 > 109 135 Y 0.83333333333333 0.83333333333333 0.50000000000000 88.906 > 109 136 Y 0.16666666666667 0.00000000000000 0.75000000000000 88.906 > 118 137 Y 0.50000000000000 0.00000000000000 0.75000000000000 88.906 > 118 138 Y 0.83333333333333 0.00000000000000 0.75000000000000 88.906 > 118 139 Y 0.16666666666667 0.33333333333333 0.75000000000000 88.906 > 118 140 Y 0.50000000000000 0.33333333333333 0.75000000000000 88.906 > 118 141 Y 0.83333333333333 0.33333333333333 0.75000000000000 88.906 > 118 142 Y 0.16666666666667 0.66666666666667 0.75000000000000 88.906 > 118 143 Y 0.50000000000000 0.66666666666667 0.75000000000000 88.906 > 118 144 Y 0.83333333333333 0.66666666666667 0.75000000000000 88.906 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7108876 0.0000000 0.0000000 0.0000000 7.7108876 0.0000000 0.0000000 0.0000000 7.1214900 -------------------------- Born effective charges -------------------------- 1 Li 1.2117668 0.0000000 0.0000000 0.0000000 1.2117668 0.0000000 0.0000000 0.0000000 1.3515933 2 Li 1.2117668 0.0000000 0.0000000 0.0000000 1.2117668 0.0000000 0.0000000 0.0000000 1.3515933 3 Se -3.8748828 0.0000000 0.0000000 0.0000000 -1.7499922 0.0000000 0.0000000 0.0000000 -2.4656758 4 Se -3.8748828 0.0000000 0.0000000 0.0000000 -1.7499922 0.0000000 0.0000000 0.0000000 -2.4656758 5 Se -1.7499922 0.0000000 0.0000000 0.0000000 -3.8748828 0.0000000 0.0000000 0.0000000 -2.4656758 6 Se -1.7499922 0.0000000 0.0000000 0.0000000 -3.8748828 0.0000000 0.0000000 0.0000000 -2.4656758 7 Y 4.4131083 0.0000000 0.0000000 0.0000000 4.4131083 0.0000000 0.0000000 0.0000000 3.5797582 8 Y 4.4131083 0.0000000 0.0000000 0.0000000 4.4131083 0.0000000 0.0000000 0.0000000 3.5797582 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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: 0.74, 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.253 ( -0.000 0.000 -0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 -0.000 0.000) 0.000 4.299 ( 0.000 -0.000 0.000) 0.000 4.334 ( 0.000 -0.000 -0.000) 0.000 4.583 ( -0.000 -0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.993 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 -0.000) 0.000 5.505 ( 0.000 0.000 0.000) 0.000 5.505 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.714 ( -0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 5.809 ( -0.000 -0.000 0.000) 0.000 5.809 ( 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 15.801 15.801 0.000) 22.346 0.891 ( 21.331 21.331 0.000) 30.167 1.319 ( 31.476 31.476 0.000) 44.513 2.155 ( 2.087 2.087 0.000) 2.951 2.302 ( 8.591 8.591 0.000) 12.149 2.383 ( 5.701 5.701 0.000) 8.062 2.623 ( 9.846 9.846 0.000) 13.924 2.712 ( 5.657 5.657 0.000) 8.000 2.741 ( 15.377 15.377 0.000) 21.746 3.295 ( -1.468 -1.468 0.000) 2.076 4.255 ( -1.743 -1.743 0.000) 2.465 4.285 ( -2.109 -2.109 0.000) 2.982 4.606 ( 0.998 0.998 0.000) 1.412 4.656 ( 0.768 0.768 0.000) 1.086 4.901 ( -2.316 -2.316 0.000) 3.276 5.274 ( -2.211 -2.211 0.000) 3.127 5.418 ( 3.438 3.438 0.000) 4.863 5.599 ( 4.077 4.077 0.000) 5.765 5.632 ( -2.600 -2.600 0.000) 3.676 5.751 ( -2.566 -2.566 0.000) 3.628 5.858 ( 15.153 15.153 0.000) 21.429 5.967 ( 7.572 7.572 0.000) 10.709 6.032 ( 10.255 10.255 0.000) 14.503 8.452 ( -4.023 -4.023 0.000) 5.690 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 14.377 14.377 0.000) 20.333 1.607 ( 13.412 13.412 0.000) 18.967 2.211 ( 0.086 0.086 0.000) 0.121 2.379 ( 20.228 20.228 0.000) 28.606 2.627 ( 5.823 5.823 0.000) 8.234 2.671 ( 9.054 9.054 0.000) 12.804 3.082 ( 13.753 13.753 0.000) 19.450 3.105 ( 13.508 13.508 0.000) 19.103 3.245 ( -0.008 -0.008 0.000) 0.012 3.470 ( 19.415 19.415 0.000) 27.457 4.197 ( -0.979 -0.979 0.000) 1.385 4.204 ( -1.545 -1.545 0.000) 2.185 4.656 ( 1.782 1.782 0.000) 2.520 4.704 ( 1.571 1.571 0.000) 2.222 4.888 ( 1.572 1.572 0.000) 2.223 5.176 ( -3.051 -3.051 0.000) 4.315 5.574 ( 4.135 4.135 0.000) 5.848 5.578 ( -5.959 -5.959 0.000) 8.427 5.586 ( 0.757 0.757 0.000) 1.070 5.783 ( 4.987 4.987 0.000) 7.052 6.334 ( 9.942 9.942 0.000) 14.060 6.602 ( 18.319 18.319 0.000) 25.907 6.621 ( 22.133 22.133 0.000) 31.301 8.277 ( -4.569 -4.569 0.000) 6.461 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 10.204 10.204 0.000) 14.431 1.886 ( 1.566 1.566 0.000) 2.215 2.157 ( -1.882 -1.882 0.000) 2.661 2.721 ( -2.058 -2.058 0.000) 2.910 2.892 ( 7.543 7.543 0.000) 10.667 2.964 ( 5.410 5.410 0.000) 7.651 3.445 ( 10.345 10.345 0.000) 14.630 3.623 ( 11.877 11.877 0.000) 16.797 3.718 ( 15.034 15.034 0.000) 21.262 4.140 ( 10.141 10.141 0.000) 14.342 4.184 ( 3.289 3.289 0.000) 4.651 4.201 ( 2.101 2.101 0.000) 2.972 4.757 ( 2.993 2.993 0.000) 4.232 4.763 ( 1.200 1.200 0.000) 1.697 5.003 ( 4.095 4.095 0.000) 5.792 5.042 ( -3.269 -3.269 0.000) 4.623 5.294 ( -7.896 -7.896 0.000) 11.167 5.634 ( 0.271 0.271 0.000) 0.384 5.742 ( 4.457 4.457 0.000) 6.302 5.969 ( 3.878 3.878 0.000) 5.484 6.719 ( 9.876 9.876 0.000) 13.967 7.392 ( 19.758 19.758 0.000) 27.942 7.487 ( 19.848 19.848 0.000) 28.069 8.064 ( -6.961 -6.961 0.000) 9.845 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -0.674 -0.674 0.000) 0.953 1.892 ( -1.155 -1.155 0.000) 1.633 2.263 ( 7.125 7.125 0.000) 10.076 2.540 ( -6.225 -6.225 0.000) 8.803 3.074 ( 2.272 2.272 0.000) 3.213 3.094 ( 1.269 1.269 0.000) 1.795 3.867 ( 8.494 8.494 0.000) 12.012 3.965 ( 4.097 4.097 0.000) 5.794 4.065 ( 3.489 3.489 0.000) 4.934 4.144 ( -1.111 -1.111 0.000) 1.571 4.414 ( 6.468 6.468 0.000) 9.147 4.499 ( 3.180 3.180 0.000) 4.498 4.798 ( 0.986 0.986 0.000) 1.394 4.848 ( 0.853 0.853 0.000) 1.206 4.944 ( -1.572 -1.572 0.000) 2.224 4.973 ( -5.273 -5.273 0.000) 7.457 5.258 ( 7.027 7.027 0.000) 9.937 5.532 ( -5.526 -5.526 0.000) 7.815 5.921 ( 4.249 4.249 0.000) 6.009 6.035 ( -0.912 -0.912 0.000) 1.290 7.166 ( 12.949 12.949 0.000) 18.313 7.685 ( -12.114 -12.114 0.000) 17.132 8.004 ( 9.390 9.390 0.000) 13.279 8.050 ( 7.221 7.221 0.000) 10.211 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.000 -16.628 -8.239) 18.558 1.116 ( -0.000 -15.164 -17.452) 23.120 1.968 ( -0.000 -32.370 -7.772) 33.290 2.234 ( 0.000 -5.883 6.189) 8.539 2.270 ( 0.000 -8.268 3.202) 8.866 2.373 ( 0.000 -7.872 1.690) 8.052 2.555 ( -0.000 -3.174 -4.121) 5.201 2.834 ( 0.000 -17.859 8.798) 19.908 3.241 ( -0.000 -17.304 2.419) 17.472 3.265 ( 0.000 -20.540 4.332) 20.992 4.137 ( 0.000 1.523 6.120) 6.307 4.292 ( -0.000 3.893 -5.061) 6.385 4.680 ( -0.000 -0.886 -1.872) 2.071 4.746 ( -0.000 -0.863 -0.832) 1.199 5.060 ( -0.000 -5.350 -6.516) 8.431 5.297 ( 0.000 1.966 1.085) 2.245 5.376 ( -0.000 -1.814 -0.447) 1.868 5.546 ( 0.000 -1.949 0.770) 2.096 5.667 ( 0.000 0.515 1.837) 1.908 5.829 ( -0.000 0.437 -1.601) 1.660 5.838 ( 0.000 -3.454 2.459) 4.240 6.053 ( 0.000 -15.116 7.112) 16.706 6.252 ( -0.000 -20.735 -3.160) 20.974 8.127 ( 0.000 7.192 8.862) 11.414 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 10.631 -10.631 -19.967) 24.995 0.999 ( 19.071 -19.071 -9.078) 28.457 1.452 ( 27.817 -27.817 -12.212) 41.191 2.120 ( 2.634 -2.634 3.206) 4.915 2.195 ( 6.887 -6.887 6.701) 11.822 2.426 ( 8.747 -8.747 -0.622) 12.386 2.466 ( 10.023 -10.023 9.549) 17.091 2.726 ( 10.258 -10.258 -2.245) 14.680 2.743 ( 13.242 -13.242 -0.707) 18.741 3.192 ( 0.027 -0.027 8.872) 8.872 4.166 ( -2.922 2.922 5.926) 7.224 4.337 ( -2.828 2.828 -5.395) 6.716 4.676 ( 1.333 -1.333 -2.884) 3.445 4.745 ( -5.265 5.265 -0.935) 7.504 5.019 ( -6.928 6.928 -10.500) 14.361 5.265 ( -2.589 2.589 0.879) 3.765 5.428 ( 3.216 -3.216 -0.721) 4.604 5.598 ( 4.234 -4.234 0.127) 5.989 5.632 ( -2.023 2.023 -0.132) 2.864 5.744 ( -1.642 1.642 0.684) 2.420 5.824 ( 13.108 -13.108 2.586) 18.717 5.890 ( 8.087 -8.087 6.850) 13.331 6.062 ( 10.696 -10.696 -3.020) 15.426 8.210 ( 5.984 -5.984 17.342) 19.296 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 14.026 6.398 -9.569) 18.145 1.561 ( 12.380 22.085 -5.314) 25.870 2.295 ( 3.383 -3.361 3.088) 5.681 2.324 ( 3.632 1.345 3.671) 5.337 2.565 ( 11.572 8.929 -3.946) 15.140 2.689 ( 5.937 9.571 -1.011) 11.308 2.789 ( 2.267 19.264 -0.836) 19.415 2.995 ( 0.366 1.201 4.055) 4.245 3.620 ( 24.167 -0.635 5.982) 24.904 3.778 ( 20.591 1.459 1.673) 20.710 4.128 ( 1.588 -1.128 4.661) 5.052 4.216 ( -1.314 -1.601 -3.739) 4.275 4.723 ( 0.900 2.479 -1.914) 3.258 4.788 ( 6.017 -3.252 1.067) 6.923 5.121 ( 9.754 -8.475 -4.078) 13.550 5.194 ( -0.484 -5.045 0.579) 5.101 5.521 ( 1.795 6.838 -0.505) 7.087 5.573 ( -2.878 -3.561 1.706) 4.886 5.647 ( -1.650 -3.751 -1.317) 4.304 5.782 ( 4.237 3.212 -0.016) 5.316 6.121 ( 2.695 21.014 -2.000) 21.280 6.482 ( 11.937 16.158 7.525) 21.452 6.777 ( 20.845 10.210 -0.601) 23.219 7.982 ( -14.029 7.491 0.602) 15.915 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 9.273 7.032 -4.895) 12.625 1.996 ( 5.675 -1.777 -2.097) 6.306 2.194 ( -1.202 -5.840 2.491) 6.462 2.521 ( -2.604 12.425 5.547) 13.854 2.850 ( 0.628 12.512 -6.030) 13.904 2.967 ( 1.225 11.203 -3.820) 11.900 3.066 ( -0.450 9.667 0.875) 9.717 3.308 ( 1.701 26.730 0.070) 26.784 3.957 ( 4.433 2.902 5.124) 7.371 4.080 ( 4.944 2.488 6.864) 8.818 4.158 ( 1.164 0.553 0.060) 1.290 4.229 ( 8.880 -3.407 0.705) 9.537 4.790 ( -0.380 2.835 -2.568) 3.844 4.852 ( 4.265 -0.288 0.035) 4.275 5.074 ( 0.372 -4.669 0.484) 4.708 5.166 ( 3.875 -3.636 -2.946) 6.076 5.353 ( -0.905 -9.493 -0.426) 9.546 5.572 ( -3.713 0.177 0.918) 3.829 5.691 ( 1.421 6.980 -0.444) 7.137 5.922 ( 0.734 4.549 0.337) 4.620 6.621 ( 1.592 21.632 -9.479) 23.671 7.086 ( 2.562 25.772 6.842) 26.788 7.425 ( 13.599 16.814 3.583) 21.920 7.889 ( -7.892 6.824 -1.835) 10.593 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -0.026 -4.208 -0.103) 4.209 1.982 ( 1.879 -3.708 -2.452) 4.826 2.203 ( 1.922 6.454 4.536) 8.119 2.504 ( -3.196 -2.814 0.445) 4.281 3.051 ( -2.340 7.161 -5.139) 9.120 3.089 ( -3.236 5.025 -4.919) 7.741 3.503 ( -0.810 27.948 -0.950) 27.975 3.802 ( -2.026 15.350 -2.350) 15.661 3.988 ( -9.495 9.136 5.561) 14.302 4.114 ( -5.105 0.333 5.398) 7.437 4.141 ( -1.342 3.072 4.403) 5.534 4.264 ( -3.214 -2.261 2.607) 4.715 4.795 ( -3.155 2.116 -1.228) 3.992 4.923 ( 0.304 0.805 -2.342) 2.495 5.040 ( 3.065 -1.256 0.787) 3.405 5.125 ( 2.393 -3.165 -1.474) 4.233 5.286 ( 2.518 -2.818 1.594) 4.101 5.472 ( -2.943 -1.941 -1.429) 3.804 5.850 ( -0.480 7.184 -0.059) 7.200 5.968 ( -3.720 2.958 -1.035) 4.864 7.025 ( -3.607 21.730 -9.707) 24.071 7.324 ( -21.415 14.823 -5.759) 26.674 7.775 ( -1.459 10.464 12.442) 16.323 8.084 ( 7.565 5.020 -0.010) 9.079 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -0.000 -3.583 -2.220) 4.215 1.804 ( -0.000 -3.504 -4.586) 5.771 2.272 ( 0.000 -1.446 1.343) 1.974 2.383 ( 0.000 -1.238 2.133) 2.467 2.610 ( 0.000 -5.282 3.395) 6.279 2.689 ( -0.000 1.659 -3.194) 3.599 2.737 ( -0.000 -4.282 -0.452) 4.306 2.900 ( 0.000 -1.318 1.809) 2.238 3.818 ( 0.000 -7.270 1.920) 7.519 3.941 ( -0.000 -3.477 -0.580) 3.525 4.168 ( 0.000 -3.674 0.933) 3.791 4.383 ( -0.000 -2.485 -3.511) 4.302 4.741 ( -0.000 -0.600 0.018) 0.600 4.901 ( -0.000 -2.448 -0.239) 2.460 5.261 ( -0.000 -2.722 0.166) 2.727 5.485 ( -0.000 -2.189 -1.321) 2.557 5.528 ( 0.000 1.355 1.517) 2.034 5.578 ( 0.000 -2.710 2.014) 3.377 5.665 ( 0.000 -0.993 0.528) 1.125 5.828 ( -0.000 0.616 -0.500) 0.793 5.963 ( -0.000 -10.966 -7.426) 13.244 6.159 ( 0.000 3.232 10.577) 11.059 7.003 ( -0.000 -7.875 -2.423) 8.239 7.659 ( 0.000 7.266 0.241) 7.270 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 17.918 -9.953 -8.226) 22.086 1.734 ( 8.925 -8.082 -10.118) 15.727 2.191 ( 1.508 -2.295 5.523) 6.168 2.247 ( -4.707 -4.402 2.997) 7.107 2.650 ( 12.587 -6.942 3.749) 14.855 2.677 ( 8.788 -11.333 -3.487) 14.758 2.840 ( 16.351 -0.492 -2.774) 16.592 2.864 ( 2.194 -4.454 6.542) 8.213 3.501 ( 0.912 -25.237 4.247) 25.608 3.772 ( 0.887 -16.193 -2.746) 16.448 4.054 ( -2.385 -4.117 1.476) 4.981 4.306 ( -2.417 -0.582 -3.389) 4.203 4.717 ( -0.395 -4.038 2.903) 4.989 4.816 ( 0.378 -1.433 -4.119) 4.378 5.147 ( -5.051 0.052 2.072) 5.459 5.226 ( -8.536 -8.489 -3.272) 12.475 5.531 ( 0.829 0.293 1.072) 1.386 5.537 ( 2.954 1.144 0.066) 3.169 5.668 ( -2.348 1.118 -0.384) 2.628 5.777 ( 0.294 -3.192 0.499) 3.244 6.111 ( 22.767 -11.766 4.176) 25.966 6.289 ( 15.961 -9.954 8.706) 20.728 6.863 ( 10.000 -15.940 -8.491) 20.644 7.931 ( 8.858 7.301 4.485) 12.324 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 8.076 -8.076 -13.673) 17.816 1.773 ( 8.721 -8.721 -6.043) 13.734 2.128 ( 0.918 -0.918 2.923) 3.199 2.357 ( 8.079 -8.079 4.432) 12.255 2.614 ( 16.752 -16.752 -7.055) 24.720 2.777 ( 16.003 -16.003 7.009) 23.693 2.792 ( 8.654 -8.654 4.734) 13.123 3.092 ( 7.306 -7.306 3.588) 10.938 3.323 ( 14.381 -14.381 -5.663) 21.111 3.323 ( 14.228 -14.228 3.068) 20.354 3.985 ( -0.608 0.608 2.330) 2.483 4.284 ( -2.418 2.418 -1.227) 3.633 4.646 ( 0.844 -0.844 0.884) 1.485 4.855 ( 2.206 -2.206 -4.180) 5.215 5.020 ( -0.217 0.217 -3.407) 3.421 5.119 ( -2.430 2.430 2.368) 4.173 5.564 ( -2.207 2.207 0.023) 3.121 5.591 ( -0.873 0.873 -0.210) 1.252 5.607 ( 0.843 -0.843 -0.820) 1.447 5.761 ( 4.189 -4.189 1.578) 6.131 6.214 ( 17.440 -17.440 8.679) 26.147 6.366 ( 19.544 -19.544 9.529) 29.236 6.793 ( 15.243 -15.243 -14.139) 25.780 8.122 ( 4.112 -4.112 7.988) 9.880 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -4.774 10.986 4.088) 12.657 1.854 ( -3.211 19.567 3.403) 20.119 2.214 ( -0.395 -4.824 -2.909) 5.647 2.299 ( -0.977 -6.168 -1.389) 6.398 2.744 ( -2.695 8.400 -2.868) 9.277 2.825 ( -3.730 7.472 0.883) 8.398 2.836 ( 0.646 17.517 2.097) 17.654 2.924 ( -1.715 2.944 -1.865) 3.885 3.832 ( -7.133 1.396 -1.919) 7.517 3.957 ( -3.699 1.591 0.624) 4.075 4.145 ( -4.199 -2.092 -1.090) 4.817 4.352 ( -2.463 -2.882 3.545) 5.190 4.765 ( -0.857 2.446 -0.716) 2.689 4.871 ( -2.525 -2.404 0.807) 3.579 5.170 ( -2.297 -6.284 -0.353) 6.700 5.355 ( -1.044 -10.051 0.315) 10.110 5.504 ( -3.175 -5.110 -0.933) 6.088 5.563 ( -0.687 5.451 0.398) 5.509 5.613 ( 4.163 -4.320 0.588) 6.028 5.835 ( -1.933 2.554 -0.760) 3.292 6.323 ( -8.031 26.343 6.065) 28.200 6.403 ( -1.451 20.378 -10.761) 23.090 7.119 ( -8.764 10.805 2.320) 14.104 7.750 ( 8.143 8.291 0.108) 11.622 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( -7.581 7.442 10.075) 14.641 1.922 ( -7.004 1.238 3.296) 7.839 2.148 ( -0.670 -3.984 -2.444) 4.722 2.428 ( -0.875 13.341 -3.783) 13.895 2.864 ( -9.067 9.678 2.319) 13.463 2.934 ( -6.391 11.865 -2.292) 13.670 2.965 ( -2.165 16.543 -5.322) 17.513 3.292 ( -3.003 24.399 3.185) 24.788 3.536 ( -23.503 4.004 -4.513) 24.265 3.799 ( -17.873 1.832 1.901) 18.067 4.005 ( -2.964 -1.993 -1.433) 3.849 4.252 ( 0.216 -2.761 2.606) 3.803 4.706 ( -4.950 0.305 -1.639) 5.224 4.873 ( 0.024 4.616 3.154) 5.591 5.066 ( 0.035 -2.798 -0.699) 2.884 5.112 ( -5.512 -3.522 2.499) 7.002 5.452 ( 6.170 -6.311 -0.045) 8.826 5.586 ( 0.908 -2.428 -0.994) 2.776 5.663 ( -2.635 6.248 0.661) 6.813 5.845 ( -4.155 4.487 -1.665) 6.338 6.561 ( -16.872 21.548 -6.387) 28.103 6.710 ( -13.719 24.741 -8.595) 29.568 7.095 ( -15.167 12.348 10.650) 22.269 8.106 ( 5.757 7.051 -2.116) 9.346 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 0.000 13.239 5.182) 14.217 1.417 ( 0.000 14.687 11.071) 18.392 2.319 ( -0.000 2.686 -5.260) 5.906 2.400 ( -0.000 6.796 -2.530) 7.252 2.445 ( 0.000 13.966 5.033) 14.845 2.539 ( -0.000 8.086 -1.953) 8.319 2.605 ( 0.000 1.491 4.156) 4.415 2.987 ( -0.000 0.522 -4.696) 4.724 3.624 ( -0.000 22.560 -6.947) 23.605 3.770 ( 0.000 20.972 -1.549) 21.029 4.139 ( -0.000 1.196 -3.458) 3.659 4.237 ( 0.000 -0.466 3.875) 3.903 4.697 ( 0.000 0.908 0.957) 1.319 4.828 ( 0.000 5.815 -0.758) 5.864 5.255 ( 0.000 2.432 0.815) 2.565 5.293 ( 0.000 12.795 3.776) 13.340 5.418 ( 0.000 2.279 0.556) 2.346 5.579 ( -0.000 0.883 -1.586) 1.815 5.658 ( -0.000 -0.218 -0.407) 0.462 5.821 ( 0.000 -0.362 1.015) 1.078 5.843 ( 0.000 -3.215 0.519) 3.256 6.305 ( -0.000 9.199 -7.327) 11.761 6.668 ( 0.000 19.984 1.242) 20.023 7.893 ( -0.000 -14.521 -0.973) 14.553 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 5.112 11.011 5.159) 13.191 1.771 ( 23.116 8.369 3.334) 24.809 2.298 ( -2.870 -2.710 -3.967) 5.596 2.357 ( -4.778 -0.354 -2.886) 5.593 2.686 ( 6.387 0.320 4.858) 8.032 2.757 ( 10.410 1.238 3.375) 11.014 2.842 ( 17.084 2.930 -1.458) 17.394 2.982 ( 1.651 -1.073 -1.054) 2.233 3.908 ( 1.841 3.289 -4.842) 6.136 4.042 ( 1.281 5.333 -7.066) 8.945 4.162 ( -0.478 1.450 1.947) 2.474 4.305 ( -3.727 10.036 -0.148) 10.707 4.735 ( 2.258 0.171 0.863) 2.423 4.890 ( -2.679 3.279 -0.338) 4.248 5.179 ( -5.895 1.474 -0.317) 6.084 5.320 ( -12.163 3.668 2.387) 12.926 5.517 ( -5.837 0.942 -0.282) 5.920 5.550 ( 4.446 0.050 0.819) 4.521 5.600 ( -1.338 -2.833 0.359) 3.153 5.845 ( 2.797 1.001 -0.226) 2.979 6.158 ( 24.389 2.003 6.916) 25.430 6.597 ( 21.767 -2.439 -5.807) 22.660 7.127 ( 11.991 13.179 -1.979) 17.927 7.730 ( 7.630 -8.274 1.221) 11.321 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 4.177 4.295 1.453) 6.165 2.052 ( -6.121 -0.540 0.584) 6.172 2.162 ( -2.958 -1.453 -3.243) 4.624 2.454 ( 12.904 -3.687 -3.625) 13.901 2.818 ( 15.928 -2.952 7.320) 17.776 2.947 ( 10.049 -3.511 4.755) 11.659 3.041 ( 10.815 -2.558 -0.220) 11.116 3.333 ( 27.024 0.970 -0.580) 27.047 3.880 ( 3.460 -11.711 -2.131) 12.396 4.093 ( 1.758 -2.645 -5.479) 6.332 4.122 ( -0.878 -4.213 -3.650) 5.643 4.336 ( -4.362 -0.898 -1.178) 4.607 4.758 ( 1.726 -2.724 0.771) 3.316 4.895 ( 1.073 0.521 0.700) 1.383 5.073 ( -2.842 -2.448 -0.737) 3.822 5.188 ( -4.636 2.651 2.489) 5.892 5.410 ( -6.704 0.487 -2.029) 7.021 5.506 ( -2.683 0.737 1.852) 3.342 5.702 ( 7.366 -0.313 0.017) 7.373 5.891 ( 4.433 -3.582 0.826) 5.759 6.596 ( 21.519 -4.777 9.105) 23.850 6.904 ( 26.019 -18.735 2.593) 32.167 7.526 ( 14.363 -1.114 -10.841) 18.030 7.923 ( 10.434 7.036 2.504) 12.831 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( -1.010 1.010 -0.827) 1.651 2.021 ( -1.839 1.839 2.851) 3.860 2.178 ( 3.938 -3.938 -9.000) 10.584 2.474 ( 0.437 -0.437 2.920) 2.985 2.957 ( 7.282 -7.282 5.472) 11.661 2.989 ( 6.634 -6.634 4.417) 10.369 3.442 ( 15.405 -15.405 0.371) 21.788 3.531 ( 13.861 -13.861 3.191) 19.861 3.820 ( 10.943 -10.943 -5.765) 16.515 3.950 ( 11.816 -11.816 -2.491) 16.894 4.066 ( 1.432 -1.432 -6.439) 6.750 4.234 ( -1.330 1.330 -0.189) 1.890 4.736 ( 2.628 -2.628 -1.010) 3.852 4.922 ( 0.550 -0.550 3.482) 3.568 5.067 ( 0.071 -0.071 -1.797) 1.800 5.135 ( 2.164 -2.164 -0.203) 3.067 5.343 ( -6.041 6.041 -2.567) 8.921 5.488 ( -2.516 2.516 3.505) 4.995 5.798 ( 4.857 -4.857 -1.141) 6.963 5.883 ( 4.300 -4.300 2.527) 6.585 6.807 ( 19.359 -19.359 6.238) 28.079 6.906 ( 18.472 -18.472 10.278) 28.073 7.668 ( 9.392 -9.392 -16.130) 20.895 8.138 ( 2.386 -2.386 4.007) 5.238 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -14.306 8.364 14.572) 22.067 1.300 ( -13.699 23.277 7.368) 27.995 2.066 ( -25.682 12.110 5.534) 28.928 2.206 ( -5.573 -1.906 -2.295) 6.322 2.339 ( -7.920 7.985 -5.350) 12.454 2.546 ( -7.363 12.278 -0.009) 14.317 2.728 ( -5.699 14.868 1.330) 15.978 2.863 ( -14.072 5.761 -6.296) 16.458 3.233 ( -10.929 -2.331 -6.162) 12.761 3.272 ( -26.168 2.900 0.230) 26.329 4.122 ( 1.078 -1.360 -6.643) 6.866 4.272 ( 3.451 -1.805 4.302) 5.803 4.700 ( -1.493 -3.413 0.283) 3.736 4.703 ( -1.210 2.240 2.661) 3.683 4.981 ( -3.100 -4.822 5.553) 7.981 5.225 ( 1.814 -3.764 -1.266) 4.366 5.480 ( -2.274 5.984 0.447) 6.417 5.608 ( 0.967 -2.100 -0.688) 2.412 5.657 ( -1.511 3.549 0.224) 3.864 5.721 ( -0.676 -4.347 0.466) 4.424 6.026 ( -6.904 15.720 -3.120) 17.451 6.187 ( -17.267 12.668 -6.815) 22.474 6.358 ( -19.591 9.356 3.594) 22.006 8.200 ( 6.709 5.095 -7.299) 11.147 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 21.889 0.000) 21.889 0.447 ( 0.000 22.526 0.000) 22.526 1.035 ( 0.000 49.351 0.000) 49.351 2.165 ( 0.000 5.815 0.000) 5.815 2.181 ( 0.000 7.365 0.000) 7.365 2.282 ( 0.000 2.690 0.000) 2.690 2.438 ( 0.000 2.387 0.000) 2.387 2.657 ( 0.000 22.984 0.000) 22.984 2.707 ( 0.000 10.328 0.000) 10.328 3.319 ( -0.000 -0.431 -0.000) 0.431 4.273 ( -0.000 -2.424 -0.000) 2.424 4.308 ( -0.000 -2.317 -0.000) 2.317 4.597 ( 0.000 1.623 0.000) 1.623 4.655 ( 0.000 1.542 0.000) 1.542 4.947 ( -0.000 -1.961 -0.000) 1.961 5.333 ( -0.000 -0.874 -0.000) 0.874 5.345 ( 0.000 0.947 0.000) 0.947 5.519 ( 0.000 1.357 0.000) 1.357 5.702 ( 0.000 14.825 0.000) 14.825 5.708 ( -0.000 -0.575 -0.000) 0.575 5.808 ( -0.000 -0.034 -0.000) 0.034 5.872 ( 0.000 7.693 0.000) 7.693 5.906 ( 0.000 9.732 0.000) 9.732 8.463 ( -0.000 -8.058 -0.000) 8.058 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 9.763 18.785 -0.000) 21.171 1.218 ( 25.989 14.931 0.000) 29.972 1.996 ( 13.240 29.581 -0.000) 32.409 2.234 ( -2.707 5.157 -0.000) 5.824 2.452 ( 9.334 2.620 0.000) 9.695 2.491 ( 8.523 9.716 -0.000) 12.924 2.719 ( 19.898 3.638 0.000) 20.228 2.955 ( 0.265 13.563 -0.000) 13.565 3.259 ( 4.703 30.032 -0.000) 30.398 3.314 ( -4.161 7.240 -0.000) 8.351 4.209 ( -0.338 -2.768 0.000) 2.788 4.240 ( -1.740 -2.087 0.000) 2.717 4.650 ( -0.322 3.640 -0.000) 3.654 4.694 ( -0.578 3.015 -0.000) 3.070 4.910 ( -3.907 3.741 -0.000) 5.409 5.238 ( -3.463 -1.745 -0.000) 3.878 5.474 ( 5.982 2.332 0.000) 6.421 5.618 ( -4.257 0.359 -0.000) 4.272 5.651 ( 4.177 0.367 0.000) 4.193 5.716 ( -3.423 0.533 -0.000) 3.464 6.051 ( 15.471 4.487 0.000) 16.109 6.288 ( 12.531 14.897 -0.000) 19.466 6.310 ( 9.555 23.824 -0.000) 25.669 8.283 ( 3.035 -12.568 0.000) 12.929 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 10.630 14.170 -0.000) 17.714 1.820 ( 7.092 9.074 -0.000) 11.516 2.222 ( -4.529 0.660 -0.000) 4.577 2.625 ( 16.730 2.718 0.000) 16.950 2.710 ( 7.464 5.836 0.000) 9.475 2.826 ( 8.258 6.148 0.000) 10.296 3.119 ( 11.472 -3.362 0.000) 11.954 3.253 ( 24.210 4.099 0.000) 24.554 3.639 ( -1.968 28.250 -0.000) 28.318 3.913 ( 8.773 20.182 -0.000) 22.007 4.168 ( 0.736 -1.850 0.000) 1.991 4.189 ( -0.636 0.267 -0.000) 0.689 4.727 ( 0.087 4.510 -0.000) 4.511 4.750 ( 0.043 2.845 -0.000) 2.846 4.969 ( -0.989 6.942 -0.000) 7.012 5.117 ( -4.127 -2.754 -0.000) 4.962 5.454 ( -8.129 -6.514 -0.000) 10.417 5.612 ( 1.093 0.719 0.000) 1.308 5.641 ( 5.717 2.753 0.000) 6.345 5.876 ( 5.112 4.101 0.000) 6.554 6.462 ( 16.503 3.898 0.000) 16.957 6.965 ( 22.053 16.760 0.000) 27.699 7.086 ( 19.199 22.831 -0.000) 29.830 8.100 ( 3.069 -12.566 0.000) 12.936 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 2.856 4.988 -0.000) 5.748 1.913 ( -3.331 1.393 -0.000) 3.611 2.164 ( 1.212 3.034 -0.000) 3.267 2.640 ( -3.409 -5.581 0.000) 6.539 2.990 ( 6.590 2.511 0.000) 7.052 3.031 ( 4.978 1.235 0.000) 5.129 3.502 ( 25.820 0.009 0.000) 25.820 3.762 ( 17.115 3.556 0.000) 17.480 4.047 ( -0.627 10.991 -0.000) 11.009 4.151 ( 1.217 -1.986 0.000) 2.329 4.283 ( 4.703 5.368 -0.000) 7.136 4.330 ( 9.752 1.981 0.000) 9.951 4.800 ( -0.396 2.785 -0.000) 2.813 4.815 ( 1.744 1.780 -0.000) 2.492 4.998 ( -3.612 -0.687 -0.000) 3.676 5.134 ( -1.558 8.596 -0.000) 8.736 5.157 ( -4.825 -5.114 0.000) 7.031 5.591 ( -0.706 -4.942 0.000) 4.992 5.815 ( 6.218 2.790 0.000) 6.815 6.009 ( 3.269 -0.284 0.000) 3.282 6.869 ( 16.645 5.400 0.000) 17.499 7.615 ( 18.866 -5.467 0.000) 19.642 7.821 ( 15.389 13.174 0.000) 20.258 7.920 ( -0.889 0.409 -0.000) 0.979 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -1.869 1.300 0.000) 2.277 1.887 ( -1.300 1.869 0.000) 2.277 2.403 ( -6.150 -6.968 0.000) 9.294 2.403 ( 6.968 6.150 0.000) 9.294 3.081 ( 1.715 -2.371 0.000) 2.926 3.081 ( 2.371 -1.715 0.000) 2.926 3.899 ( 2.492 -11.873 0.000) 12.132 3.899 ( 11.873 -2.492 0.000) 12.132 4.147 ( -2.259 1.770 0.000) 2.870 4.147 ( -1.770 2.259 0.000) 2.870 4.399 ( 8.979 -9.162 0.000) 12.828 4.399 ( 9.162 -8.979 0.000) 12.828 4.846 ( -0.301 0.214 0.000) 0.369 4.846 ( -0.214 0.301 0.000) 0.369 4.979 ( -6.406 3.867 0.000) 7.483 4.979 ( -3.867 6.406 0.000) 7.483 5.388 ( -5.130 -7.716 0.000) 9.266 5.388 ( 7.716 5.130 0.000) 9.266 5.973 ( -0.795 -4.968 0.000) 5.031 5.973 ( 4.968 0.795 0.000) 5.031 7.341 ( -3.208 -20.765 0.000) 21.011 7.341 ( 20.765 3.208 0.000) 21.011 8.104 ( 0.748 -0.923 0.000) 1.188 8.104 ( 0.923 -0.748 0.000) 1.188 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -0.000 -15.315 -13.554) 20.451 0.834 ( -0.000 -14.418 -22.418) 26.654 1.203 ( -0.000 -40.151 -16.137) 43.273 2.103 ( 0.000 -6.233 5.723) 8.461 2.115 ( 0.000 -6.685 4.607) 8.119 2.255 ( 0.000 -3.929 2.533) 4.674 2.435 ( 0.000 -18.756 9.316) 20.942 2.496 ( -0.000 -2.421 -4.104) 4.765 2.718 ( -0.000 -22.395 -1.887) 22.474 3.195 ( 0.000 -0.361 10.146) 10.153 4.203 ( 0.000 4.570 5.504) 7.154 4.368 ( -0.000 3.332 -5.957) 6.826 4.661 ( -0.000 -0.849 -2.661) 2.794 4.822 ( 0.000 6.880 0.653) 6.910 5.139 ( -0.000 17.746 -14.055) 22.637 5.341 ( -0.000 2.886 -0.889) 3.020 5.348 ( -0.000 -0.978 -0.369) 1.045 5.513 ( 0.000 -1.259 0.483) 1.348 5.675 ( 0.000 0.278 2.412) 2.427 5.678 ( -0.000 -13.569 2.059) 13.724 5.800 ( 0.000 -7.161 6.512) 9.679 5.837 ( -0.000 0.260 -1.931) 1.948 5.917 ( -0.000 -11.613 -1.725) 11.741 8.082 ( 0.000 -15.345 22.105) 26.909 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 12.003 9.365 -8.258) 17.319 1.851 ( 8.558 5.539 -2.664) 10.537 2.199 ( 0.535 -4.257 1.913) 4.698 2.544 ( 0.583 12.354 6.005) 13.749 2.753 ( 9.466 10.948 -4.988) 15.308 2.906 ( 4.856 11.083 -4.036) 12.756 3.082 ( -0.739 11.942 3.598) 12.494 3.255 ( 4.110 23.708 -0.395) 24.065 3.614 ( 25.696 1.356 2.273) 25.832 3.844 ( 19.088 5.381 4.680) 20.376 4.101 ( 1.662 -1.159 6.146) 6.472 4.192 ( -1.702 -0.789 -2.212) 2.900 4.735 ( 5.413 -0.783 0.314) 5.478 4.790 ( 1.240 3.604 -3.459) 5.147 5.016 ( 6.841 -2.068 -3.638) 8.020 5.106 ( -2.200 -4.033 0.847) 4.671 5.453 ( -6.393 -7.784 0.081) 10.073 5.604 ( 0.301 0.163 0.636) 0.722 5.649 ( 2.748 5.911 -0.590) 6.545 5.870 ( 4.005 4.878 0.629) 6.343 6.543 ( 6.509 19.142 -5.900) 21.061 6.882 ( 15.066 23.058 6.887) 28.392 7.042 ( 23.086 16.099 2.946) 28.299 8.114 ( -10.747 4.147 -0.778) 11.546 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 1.195 -3.606 -0.701) 3.862 1.939 ( 3.528 1.266 -3.835) 5.362 2.140 ( 2.666 2.261 1.893) 3.975 2.581 ( -3.924 -2.412 3.897) 6.034 3.049 ( 2.569 6.815 -4.849) 8.750 3.110 ( 1.118 4.627 -4.978) 6.887 3.511 ( 0.137 26.962 -0.569) 26.968 3.774 ( 4.334 17.406 -1.030) 17.967 4.014 ( 5.981 2.574 2.657) 7.033 4.127 ( 1.642 0.995 4.945) 5.305 4.190 ( 6.184 1.009 3.428) 7.142 4.213 ( 2.043 5.518 7.194) 9.294 4.837 ( 0.609 2.468 -2.139) 3.322 4.881 ( 3.097 1.885 -3.432) 4.992 4.998 ( -0.649 -2.754 -0.228) 2.839 5.156 ( -3.942 -3.100 0.117) 5.016 5.164 ( 6.817 -4.027 -2.678) 8.359 5.570 ( -4.490 -1.033 1.842) 4.962 5.827 ( 2.604 6.465 -0.900) 7.028 6.005 ( 0.268 3.375 0.375) 3.406 7.002 ( 5.139 17.000 -11.126) 20.957 7.563 ( 2.806 21.476 6.520) 22.618 7.737 ( 9.739 13.333 5.365) 17.361 7.949 ( -3.208 -1.427 -2.371) 4.237 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 0.894 -0.894 -0.240) 1.287 1.914 ( 2.422 -2.422 -1.438) 3.715 2.325 ( -3.245 3.245 3.914) 6.031 2.431 ( 2.100 -2.100 -0.380) 2.994 3.147 ( -2.417 2.417 -5.351) 6.350 3.157 ( -1.918 1.918 -5.141) 5.813 3.909 ( -8.102 8.102 -1.583) 11.567 3.949 ( -6.211 6.211 -3.512) 9.460 4.084 ( 0.471 -0.471 3.852) 3.909 4.145 ( 3.339 -3.339 1.431) 4.934 4.213 ( -8.572 8.572 10.365) 15.950 4.323 ( -4.915 4.915 7.711) 10.381 4.842 ( -2.737 2.737 -2.860) 4.813 4.921 ( 0.409 -0.409 0.257) 0.633 5.006 ( 3.381 -3.381 -4.252) 6.399 5.015 ( 4.954 -4.954 -1.346) 7.134 5.337 ( -3.163 3.163 2.721) 5.236 5.420 ( 1.148 -1.148 -1.402) 2.144 5.964 ( -2.982 2.982 0.199) 4.222 6.002 ( -1.215 1.215 -1.482) 2.269 7.426 ( -9.927 9.927 -7.976) 16.146 7.465 ( -7.945 7.945 -9.749) 14.876 7.930 ( -4.662 4.662 11.257) 13.045 8.101 ( 3.604 -3.604 3.989) 6.473 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -0.000 -9.446 -6.437) 11.430 1.682 ( -0.000 -8.103 -11.889) 14.388 2.215 ( 0.000 -4.335 3.672) 5.681 2.320 ( 0.000 -5.482 3.990) 6.781 2.473 ( 0.000 -8.186 3.880) 9.059 2.569 ( -0.000 -12.806 -3.487) 13.272 2.691 ( -0.000 -1.433 -3.382) 3.673 2.846 ( 0.000 -4.498 6.634) 8.015 3.492 ( 0.000 -24.973 4.532) 25.381 3.764 ( -0.000 -15.544 -2.859) 15.805 4.080 ( 0.000 -4.327 1.343) 4.530 4.333 ( -0.000 -0.921 -3.541) 3.658 4.715 ( 0.000 -2.194 1.655) 2.748 4.827 ( -0.000 -3.236 -2.972) 4.394 5.223 ( 0.000 -0.274 2.806) 2.819 5.401 ( -0.000 -13.122 -4.456) 13.858 5.437 ( -0.000 -2.477 -1.170) 2.739 5.543 ( 0.000 -0.047 1.463) 1.464 5.638 ( 0.000 -1.363 1.418) 1.967 5.810 ( 0.000 -4.166 4.657) 6.248 5.846 ( -0.000 1.016 -1.118) 1.511 6.115 ( 0.000 -7.602 8.594) 11.474 6.753 ( -0.000 -16.385 -7.417) 17.985 7.830 ( 0.000 7.186 5.222) 8.884 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 20.231 -10.777 -10.725) 25.307 1.559 ( 6.276 -9.535 -14.718) 18.626 2.107 ( 5.193 -6.875 3.132) 9.168 2.142 ( 1.106 -5.609 3.947) 6.947 2.346 ( 9.932 -22.423 -6.910) 25.479 2.484 ( 13.137 -9.489 4.304) 16.767 2.679 ( 3.598 -16.221 7.522) 18.239 2.819 ( 18.046 -1.425 -3.092) 18.365 3.053 ( 1.635 -13.112 9.278) 16.146 3.311 ( 0.121 -27.997 -3.776) 28.251 4.014 ( -1.747 0.094 3.180) 3.629 4.331 ( -1.988 2.265 -0.090) 3.015 4.663 ( -1.793 -0.244 1.723) 2.498 4.814 ( 0.882 0.632 -5.831) 5.931 5.100 ( -6.805 -1.490 -4.625) 8.362 5.178 ( -3.734 1.766 3.008) 5.109 5.490 ( 5.646 -2.209 -0.547) 6.087 5.597 ( -0.283 2.830 0.282) 2.858 5.651 ( 4.628 -2.360 0.789) 5.255 5.735 ( -5.548 -1.103 -0.621) 5.690 5.891 ( 13.444 -10.346 8.300) 18.886 6.029 ( 12.353 -15.241 6.903) 20.797 6.514 ( 11.921 -18.537 -11.023) 24.642 7.977 ( 8.845 -3.439 12.773) 15.913 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -3.482 7.354 4.283) 9.196 2.042 ( -4.472 -5.831 1.489) 7.498 2.141 ( 1.298 -6.155 -1.555) 6.480 2.426 ( 0.440 14.657 -1.919) 14.788 2.970 ( -0.346 19.314 -3.596) 19.649 2.988 ( -2.818 9.087 3.342) 10.084 3.028 ( -2.437 7.222 -1.663) 7.801 3.314 ( -0.361 27.502 0.794) 27.516 3.872 ( -6.908 2.644 -1.979) 7.657 4.000 ( -4.024 2.638 0.624) 4.852 4.098 ( -5.519 -2.335 -1.406) 6.155 4.282 ( -1.835 -3.833 3.096) 5.258 4.810 ( -4.511 0.717 -2.882) 5.400 4.863 ( 1.142 3.389 3.006) 4.672 5.066 ( -1.010 -4.159 -0.144) 4.282 5.214 ( -0.887 -4.354 0.618) 4.486 5.371 ( -0.317 -8.124 1.329) 8.238 5.544 ( 2.868 -1.587 -1.575) 3.636 5.699 ( -0.974 7.406 0.275) 7.475 5.910 ( -1.940 4.430 -0.742) 4.893 6.822 ( -7.664 22.649 -1.848) 23.982 6.886 ( -4.220 26.941 -2.338) 27.370 7.377 ( -11.605 13.941 0.925) 18.163 7.930 ( 9.410 8.360 1.379) 12.663 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -0.042 0.042 0.942) 0.944 1.981 ( -6.562 6.562 8.664) 12.695 2.085 ( 2.138 -2.138 -2.763) 4.096 2.534 ( -0.220 0.220 -3.370) 3.385 3.035 ( -7.209 7.209 1.423) 10.294 3.075 ( -6.025 6.025 -3.167) 9.090 3.479 ( -15.876 15.876 -3.103) 22.665 3.522 ( -13.226 13.226 3.835) 19.093 3.815 ( -9.453 9.453 -6.186) 14.730 3.864 ( -12.060 12.060 4.453) 17.627 3.991 ( -0.808 0.808 -0.993) 1.513 4.207 ( 1.434 -1.434 1.643) 2.610 4.747 ( -3.760 3.760 -1.241) 5.461 4.944 ( -0.922 0.922 1.688) 2.133 5.037 ( 0.784 -0.784 0.755) 1.342 5.099 ( -3.668 3.668 2.771) 5.881 5.305 ( 7.799 -7.799 0.932) 11.068 5.560 ( 1.240 -1.240 -2.998) 3.474 5.776 ( -4.877 4.877 0.986) 6.968 5.932 ( -4.009 4.009 -1.810) 5.951 6.963 ( -18.432 18.432 -4.223) 26.407 7.166 ( -18.995 18.995 -12.203) 29.504 7.329 ( -11.976 11.976 11.299) 20.360 8.160 ( 2.161 -2.161 1.494) 3.401 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 0.000 7.598 2.692) 8.061 1.679 ( 0.000 11.487 5.754) 12.848 2.339 ( -0.000 -0.765 -4.140) 4.210 2.447 ( -0.000 -1.054 -3.142) 3.314 2.600 ( 0.000 -2.041 4.020) 4.509 2.625 ( 0.000 3.664 5.935) 6.975 2.675 ( -0.000 5.305 -1.766) 5.592 2.969 ( -0.000 -1.530 -1.798) 2.361 3.889 ( -0.000 3.153 -4.431) 5.438 4.029 ( -0.000 4.936 -7.233) 8.756 4.167 ( 0.000 1.598 2.608) 3.059 4.348 ( 0.000 10.178 -0.453) 10.188 4.711 ( 0.000 0.443 0.170) 0.475 4.922 ( -0.000 2.660 -0.476) 2.702 5.266 ( 0.000 2.005 0.013) 2.005 5.463 ( 0.000 2.158 0.665) 2.258 5.570 ( -0.000 -1.645 -2.151) 2.708 5.595 ( 0.000 4.511 0.035) 4.511 5.658 ( 0.000 -0.183 1.143) 1.158 5.756 ( 0.000 2.856 9.360) 9.786 5.820 ( 0.000 0.447 0.183) 0.483 6.347 ( -0.000 -6.860 -5.477) 8.778 7.000 ( 0.000 12.439 -1.372) 12.515 7.646 ( -0.000 -7.846 1.024) 7.913 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 22.665 1.658 -0.134) 22.726 1.890 ( 8.214 6.135 0.127) 10.253 2.207 ( -6.150 -5.961 -2.394) 8.893 2.308 ( -5.119 -4.300 -1.548) 6.862 2.632 ( 7.215 -4.473 5.677) 10.212 2.733 ( 10.966 -3.787 5.102) 12.673 2.886 ( 14.972 1.287 -1.496) 15.101 2.937 ( 2.367 -4.091 -0.022) 4.726 3.828 ( 1.834 -10.883 -1.344) 11.118 4.065 ( 1.079 -2.206 -7.464) 7.858 4.144 ( -1.033 -3.482 -0.656) 3.691 4.423 ( -3.961 -0.424 -1.703) 4.332 4.724 ( 1.450 -1.307 0.324) 1.979 4.904 ( -1.586 -1.075 -0.374) 1.952 5.171 ( -6.933 -5.370 -0.367) 8.777 5.322 ( -8.997 2.784 3.133) 9.925 5.485 ( -2.428 -4.878 0.625) 5.485 5.572 ( 4.942 -0.278 -0.442) 4.970 5.618 ( -5.454 4.670 0.128) 7.181 5.812 ( 2.590 -3.306 1.139) 4.351 6.191 ( 18.501 -0.489 7.152) 19.841 6.368 ( 25.932 -17.897 1.284) 31.535 7.250 ( 11.929 -0.463 -8.596) 14.711 7.718 ( 8.925 4.567 3.157) 10.511 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( -2.294 -3.911 -1.588) 4.804 2.017 ( 3.134 -1.709 -3.927) 5.307 2.127 ( -1.110 -2.614 -3.127) 4.224 2.392 ( 13.244 -2.539 -0.047) 13.485 2.742 ( 14.509 -4.882 8.574) 17.546 2.829 ( 9.999 -8.249 5.084) 13.923 2.959 ( 16.473 -5.767 -0.440) 17.459 3.348 ( 26.013 0.023 -0.230) 26.014 3.475 ( 3.119 -27.089 -0.422) 27.271 3.895 ( -0.443 -19.192 -4.752) 19.777 4.051 ( 0.097 -2.835 -5.369) 6.072 4.276 ( -2.612 -2.063 1.082) 3.500 4.698 ( 1.126 -2.870 -1.688) 3.515 4.896 ( 1.753 -0.184 1.920) 2.607 5.043 ( 0.223 0.060 0.549) 0.596 5.158 ( -3.941 -5.260 -1.312) 6.702 5.453 ( -3.461 5.623 -0.182) 6.606 5.562 ( -5.984 2.472 1.041) 6.557 5.678 ( 6.546 -2.090 -0.726) 6.910 5.800 ( 4.192 -5.035 2.158) 6.898 6.398 ( 20.112 -15.819 5.884) 26.255 6.509 ( 22.214 -18.284 8.504) 30.001 7.422 ( 14.713 -9.540 -16.525) 24.095 8.001 ( 10.588 -0.571 7.633) 13.065 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -11.813 11.813 11.807) 20.457 1.655 ( -12.180 12.180 4.168) 17.722 2.185 ( -0.477 0.477 -2.105) 2.211 2.454 ( -19.378 19.378 6.299) 28.120 2.488 ( -7.007 7.007 -6.987) 12.125 2.783 ( -8.558 8.558 4.359) 12.864 2.942 ( -14.631 14.631 -7.554) 22.027 3.185 ( -2.829 2.829 -4.599) 6.096 3.209 ( -13.907 13.907 4.819) 20.249 3.422 ( -16.695 16.695 -4.151) 23.973 4.096 ( 0.856 -0.856 -6.968) 7.072 4.232 ( 2.104 -2.104 2.738) 4.044 4.666 ( -0.836 0.836 -0.258) 1.210 4.755 ( -2.477 2.477 4.124) 5.411 4.936 ( -0.815 0.815 3.778) 3.950 5.160 ( 2.983 -2.983 -1.366) 4.434 5.569 ( 1.765 -1.765 -0.350) 2.520 5.587 ( -0.316 0.316 0.122) 0.463 5.588 ( -0.067 0.067 0.793) 0.799 5.781 ( -4.766 4.766 -0.375) 6.751 6.347 ( -13.650 13.650 -1.376) 19.353 6.548 ( -21.461 21.461 -6.323) 31.002 6.596 ( -16.139 16.139 2.386) 22.948 8.243 ( 1.875 -1.875 -3.256) 4.199 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 19.125 0.000) 19.125 0.882 ( 0.000 21.257 0.000) 21.257 1.880 ( 0.000 34.453 0.000) 34.453 2.307 ( 0.000 7.774 0.000) 7.774 2.346 ( 0.000 3.431 0.000) 3.431 2.362 ( 0.000 9.964 0.000) 9.964 2.497 ( 0.000 3.255 0.000) 3.255 2.965 ( 0.000 11.853 0.000) 11.853 3.216 ( 0.000 30.517 0.000) 30.517 3.365 ( 0.000 8.901 0.000) 8.901 4.212 ( -0.000 -3.481 -0.000) 3.481 4.259 ( -0.000 -2.213 -0.000) 2.213 4.653 ( 0.000 3.845 0.000) 3.845 4.708 ( 0.000 3.740 0.000) 3.740 4.980 ( 0.000 6.079 0.000) 6.079 5.307 ( -0.000 -1.663 -0.000) 1.663 5.372 ( 0.000 1.760 0.000) 1.760 5.556 ( 0.000 2.238 0.000) 2.238 5.691 ( -0.000 -1.209 -0.000) 1.209 5.807 ( -0.000 -0.024 -0.000) 0.024 5.861 ( 0.000 2.416 0.000) 2.416 6.149 ( 0.000 13.725 0.000) 13.725 6.211 ( 0.000 22.844 0.000) 22.844 8.231 ( -0.000 -15.000 -0.000) 15.000 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 6.608 17.129 -0.000) 18.360 1.501 ( 23.574 13.376 0.000) 27.105 2.332 ( -6.438 4.068 -0.000) 7.615 2.358 ( 4.871 6.332 -0.000) 7.989 2.541 ( 8.954 7.410 0.000) 11.622 2.652 ( 8.930 5.716 0.000) 10.603 2.789 ( 19.512 3.627 0.000) 19.846 3.036 ( 0.451 -2.149 0.000) 2.195 3.708 ( -3.964 26.405 -0.000) 26.701 3.792 ( 3.942 21.407 -0.000) 21.767 4.153 ( 0.672 -2.577 0.000) 2.664 4.216 ( -1.664 0.003 -0.000) 1.664 4.730 ( 0.097 3.531 -0.000) 3.532 4.769 ( -1.916 4.310 -0.000) 4.717 5.066 ( -8.736 11.898 -0.000) 14.760 5.201 ( -4.404 -1.851 -0.000) 4.777 5.515 ( 6.866 1.801 0.000) 7.098 5.601 ( -5.546 -4.310 -0.000) 7.024 5.622 ( -2.201 -0.368 -0.000) 2.231 5.780 ( 3.963 4.470 -0.000) 5.973 6.091 ( 18.880 -0.274 0.000) 18.882 6.571 ( 16.354 11.901 0.000) 20.225 6.777 ( 11.373 22.235 -0.000) 24.975 7.983 ( 7.051 -16.576 0.000) 18.014 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 7.333 11.224 -0.000) 13.407 1.971 ( -0.228 5.871 -0.000) 5.876 2.226 ( -6.204 -0.387 -0.000) 6.216 2.603 ( 13.261 -3.224 0.000) 13.648 2.776 ( 11.487 -0.363 0.000) 11.493 2.901 ( 8.066 1.285 0.000) 8.167 3.069 ( 11.289 -1.480 0.000) 11.385 3.309 ( 26.155 1.946 0.000) 26.227 4.068 ( -1.239 10.579 -0.000) 10.652 4.083 ( 4.765 -3.916 0.000) 6.168 4.210 ( 2.985 6.360 -0.000) 7.026 4.244 ( -0.650 6.740 -0.000) 6.771 4.790 ( 0.833 1.499 -0.000) 1.715 4.812 ( -1.101 3.196 -0.000) 3.380 5.081 ( -4.759 -0.039 -0.000) 4.759 5.127 ( -3.041 4.942 -0.000) 5.803 5.349 ( -9.734 -1.333 -0.000) 9.825 5.582 ( 1.009 -3.963 0.000) 4.089 5.684 ( 6.652 1.581 0.000) 6.837 5.925 ( 4.617 0.304 0.000) 4.627 6.508 ( 20.125 1.010 0.000) 20.150 7.153 ( 25.981 -2.047 0.000) 26.062 7.478 ( 18.106 16.193 0.000) 24.291 7.866 ( 6.370 -7.151 0.000) 9.577 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -4.261 1.322 -0.000) 4.461 1.942 ( -2.799 1.137 -0.000) 3.021 2.262 ( 6.172 5.834 0.000) 8.493 2.512 ( -4.072 -7.164 0.000) 8.240 2.993 ( 6.916 -2.172 0.000) 7.249 3.012 ( 5.288 -3.096 0.000) 6.128 3.491 ( 27.376 -1.033 0.000) 27.395 3.772 ( 13.263 -4.004 0.000) 13.854 4.061 ( 11.236 -8.158 0.000) 13.885 4.160 ( 1.071 2.461 -0.000) 2.684 4.256 ( 1.453 -5.838 0.000) 6.016 4.274 ( 1.394 -8.458 0.000) 8.573 4.823 ( 1.798 -0.397 0.000) 1.841 4.840 ( 0.304 -0.118 0.000) 0.326 5.056 ( -4.169 6.168 -0.000) 7.445 5.099 ( -1.367 -0.731 -0.000) 1.550 5.304 ( -2.570 7.290 -0.000) 7.730 5.458 ( -1.788 -7.155 0.000) 7.375 5.848 ( 7.270 0.436 0.000) 7.283 5.955 ( 2.642 -4.929 0.000) 5.592 6.911 ( 21.875 -2.096 0.000) 21.975 7.249 ( 12.908 -24.467 0.000) 27.664 7.991 ( 10.796 3.810 0.000) 11.449 8.018 ( 6.740 3.109 0.000) 7.423 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -0.000 0.000 -19.552) 19.552 0.441 ( -0.000 0.000 -19.552) 19.552 0.833 ( -0.000 0.000 -36.478) 36.478 2.035 ( 0.000 -0.000 5.328) 5.328 2.035 ( 0.000 -0.000 5.328) 5.328 2.216 ( 0.000 -0.000 3.042) 3.042 2.216 ( 0.000 -0.000 3.042) 3.042 2.471 ( -0.000 0.000 -4.085) 4.085 2.471 ( -0.000 0.000 -4.085) 4.085 3.195 ( 0.000 -0.000 11.077) 11.077 4.261 ( 0.000 -0.000 6.356) 6.356 4.405 ( -0.000 0.000 -6.296) 6.296 4.652 ( -0.000 0.000 -3.200) 3.200 4.907 ( 0.000 -0.000 4.547) 4.547 5.339 ( -0.000 0.000 -0.340) 0.340 5.339 ( -0.000 0.000 -0.340) 0.340 5.500 ( 0.000 -0.000 0.402) 0.402 5.500 ( 0.000 -0.000 0.402) 0.402 5.678 ( 0.000 -0.000 2.570) 2.570 5.678 ( 0.000 -0.000 2.570) 2.570 5.720 ( 0.000 -0.000 7.123) 7.123 5.839 ( -0.000 0.000 -2.039) 2.039 5.839 ( -0.000 0.000 -2.039) 2.039 7.639 ( 0.000 -0.000 10.290) 10.290 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 8.931 8.931 -6.345) 14.134 1.898 ( 1.129 1.129 -0.999) 1.883 2.136 ( -1.932 -1.932 1.772) 3.257 2.634 ( -0.648 -0.648 5.451) 5.527 2.949 ( 7.557 7.557 -4.599) 11.635 3.049 ( 4.840 4.840 -4.684) 8.294 3.459 ( 11.293 11.293 -1.461) 16.037 3.564 ( 14.258 14.258 4.004) 20.558 3.772 ( 13.169 13.169 -3.745) 18.996 4.008 ( 10.646 10.646 9.662) 17.889 4.100 ( 1.466 1.466 7.153) 7.448 4.183 ( 0.100 0.100 -0.391) 0.416 4.764 ( 3.594 3.594 0.020) 5.083 4.852 ( 2.062 2.062 -5.804) 6.495 5.034 ( 3.856 3.856 -2.639) 6.058 5.036 ( -2.782 -2.782 0.408) 3.956 5.295 ( -7.949 -7.949 -0.119) 11.243 5.614 ( -0.150 -0.150 1.788) 1.801 5.754 ( 4.618 4.618 -0.916) 6.595 5.961 ( 3.883 3.883 0.826) 5.553 6.841 ( 11.225 11.225 -9.821) 18.667 7.322 ( 18.915 18.915 5.373) 27.283 7.396 ( 19.580 19.580 7.924) 28.802 8.102 ( -5.654 -5.654 -2.984) 8.535 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -0.590 -0.590 -0.544) 0.997 1.912 ( -1.932 -1.932 -1.456) 3.095 2.252 ( 6.794 6.794 0.643) 9.630 2.499 ( -5.271 -5.271 2.886) 7.993 3.141 ( 2.563 2.563 -5.121) 6.274 3.169 ( 1.134 1.134 -5.292) 5.529 3.900 ( 8.741 8.741 -2.945) 12.708 3.974 ( 5.871 5.871 -0.019) 8.302 4.053 ( 1.583 1.583 0.440) 2.281 4.109 ( -1.171 -1.171 2.936) 3.371 4.277 ( 5.174 5.174 8.905) 11.526 4.326 ( 2.579 2.579 10.543) 11.156 4.880 ( -0.069 -0.069 -2.712) 2.714 4.908 ( 3.140 3.140 -2.314) 5.007 4.981 ( -0.575 -0.575 -3.775) 3.862 4.982 ( -5.885 -5.885 -1.521) 8.460 5.258 ( 6.469 6.469 -0.200) 9.151 5.510 ( -5.188 -5.188 1.879) 7.574 5.934 ( 4.130 4.130 -1.048) 5.934 6.037 ( -0.478 -0.478 0.007) 0.677 7.294 ( 12.151 12.151 -10.773) 20.282 7.768 ( -10.740 -10.740 -6.916) 16.689 7.915 ( 9.159 9.159 7.624) 15.030 7.958 ( 7.050 7.050 7.989) 12.776 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -0.000 -12.027 -10.519) 15.978 1.506 ( -0.000 -9.561 -16.529) 19.095 2.104 ( 0.000 -6.648 5.217) 8.451 2.157 ( -0.000 -13.791 -1.180) 13.841 2.218 ( -0.000 -20.476 -5.832) 21.290 2.305 ( 0.000 -8.224 4.247) 9.256 2.642 ( -0.000 -3.075 -3.525) 4.678 2.645 ( 0.000 -18.261 8.482) 20.135 3.039 ( 0.000 -13.645 10.210) 17.042 3.311 ( -0.000 -28.154 -4.386) 28.493 4.034 ( 0.000 -0.003 3.578) 3.578 4.352 ( 0.000 2.020 0.567) 2.098 4.683 ( 0.000 0.489 1.768) 1.835 4.815 ( -0.000 1.553 -6.059) 6.255 5.205 ( -0.000 -3.411 -5.382) 6.372 5.251 ( 0.000 2.350 2.598) 3.503 5.392 ( -0.000 -1.980 -0.936) 2.191 5.527 ( 0.000 -1.378 0.880) 1.635 5.621 ( 0.000 -0.351 2.247) 2.274 5.737 ( 0.000 -3.848 6.453) 7.513 5.864 ( -0.000 0.791 -1.401) 1.609 5.887 ( 0.000 -14.360 6.843) 15.907 6.379 ( -0.000 -20.633 -9.107) 22.554 7.868 ( 0.000 -4.677 14.378) 15.119 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 15.517 -15.517 -12.852) 25.430 1.321 ( 12.262 -12.262 -15.214) 23.069 1.808 ( 15.967 -15.967 -17.078) 28.312 2.033 ( 4.256 -4.256 3.857) 7.149 2.048 ( 6.437 -6.437 6.249) 11.042 2.302 ( 9.115 -9.115 5.552) 14.036 2.376 ( 10.839 -10.839 4.910) 16.096 2.786 ( 10.424 -10.424 -2.936) 15.032 2.800 ( 10.988 -10.988 -4.178) 16.091 2.938 ( 2.572 -2.572 13.306) 13.795 4.039 ( -1.828 1.828 5.457) 6.038 4.372 ( -1.510 1.510 2.924) 3.621 4.705 ( -3.262 3.262 2.475) 5.235 4.829 ( -1.243 1.243 -9.505) 9.666 5.194 ( -9.845 9.845 -4.966) 14.782 5.228 ( -3.492 3.492 2.607) 5.584 5.444 ( 2.763 -2.763 -0.782) 3.984 5.580 ( 4.325 -4.325 1.816) 6.380 5.652 ( 0.130 -0.130 -1.617) 1.627 5.699 ( 5.818 -5.818 3.639) 8.996 5.710 ( 6.535 -6.535 7.687) 12.021 5.785 ( 2.415 -2.415 0.440) 3.444 6.177 ( 14.270 -14.270 -7.911) 21.677 7.799 ( 13.025 -13.025 19.751) 27.008 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -0.878 -4.232 0.250) 4.329 2.017 ( 1.236 -5.046 1.073) 5.305 2.114 ( -2.944 7.869 1.480) 8.531 2.514 ( 1.142 -1.738 -1.775) 2.735 3.135 ( -2.731 6.326 0.751) 6.931 3.159 ( -2.216 5.708 -1.390) 6.278 3.518 ( -0.328 28.910 -0.118) 28.912 3.811 ( -2.693 19.251 2.354) 19.581 3.935 ( -5.765 4.019 -2.968) 7.628 4.061 ( -7.461 -0.102 -2.719) 7.941 4.065 ( -2.885 3.206 1.560) 4.586 4.212 ( -0.819 -3.120 1.872) 3.730 4.838 ( -4.259 2.529 -1.681) 5.230 4.934 ( 0.394 0.989 1.047) 1.493 5.016 ( 1.506 0.306 1.347) 2.044 5.148 ( 3.914 -4.387 -0.618) 5.912 5.234 ( -4.399 -3.052 3.074) 6.174 5.519 ( 2.469 -1.705 -2.548) 3.936 5.845 ( -1.876 6.916 0.574) 7.189 5.991 ( -1.689 3.346 -0.908) 3.856 7.237 ( -7.731 19.142 0.114) 20.645 7.375 ( -3.894 21.602 -2.276) 22.068 7.622 ( -14.660 9.701 -3.071) 17.845 8.029 ( 9.472 0.806 4.142) 10.370 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.000 0.922 -0.116) 0.929 1.859 ( 0.000 6.339 -0.503) 6.358 2.289 ( -0.000 -4.150 -2.661) 4.930 2.374 ( -0.000 -5.667 -1.615) 5.893 2.521 ( 0.000 -5.876 4.408) 7.345 2.613 ( 0.000 -4.085 7.686) 8.704 2.745 ( -0.000 1.808 -1.799) 2.550 2.917 ( -0.000 -4.334 -0.396) 4.352 3.810 ( -0.000 -10.669 -1.042) 10.720 4.054 ( -0.000 -1.967 -8.054) 8.290 4.155 ( -0.000 -3.141 0.456) 3.174 4.467 ( -0.000 -0.171 -2.591) 2.596 4.710 ( 0.000 -0.734 0.164) 0.752 4.926 ( -0.000 -1.552 -0.400) 1.603 5.273 ( -0.000 -5.436 -1.350) 5.601 5.485 ( 0.000 -2.237 6.551) 6.922 5.499 ( 0.000 1.425 0.596) 1.545 5.524 ( -0.000 -2.692 -1.652) 3.158 5.639 ( 0.000 -1.684 1.626) 2.341 5.839 ( -0.000 1.305 -0.414) 1.369 5.952 ( 0.000 6.229 6.612) 9.085 6.039 ( -0.000 -20.880 0.133) 20.880 7.120 ( -0.000 -0.451 -7.454) 7.467 7.621 ( 0.000 3.303 3.170) 4.578 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 25.235 -5.649 -5.249) 26.387 1.948 ( 4.668 -0.911 -8.167) 9.451 2.094 ( -3.132 -4.492 2.282) 5.933 2.198 ( -4.099 -6.639 1.226) 7.898 2.535 ( 9.442 -5.235 6.833) 12.777 2.609 ( 10.753 -8.442 6.351) 15.074 2.807 ( 2.969 -9.027 -0.160) 9.504 2.895 ( 15.847 -0.265 -1.643) 15.934 3.441 ( 1.231 -28.075 1.355) 28.134 3.909 ( -0.601 -16.024 -7.924) 17.886 4.060 ( -0.833 -4.311 -2.343) 4.977 4.332 ( -2.783 -5.412 1.910) 6.378 4.686 ( 0.249 -2.120 -1.402) 2.554 4.881 ( -0.464 -0.637 -0.547) 0.960 5.082 ( -3.869 -2.059 3.252) 5.457 5.281 ( -8.743 -6.402 -1.589) 10.952 5.492 ( -1.413 4.362 1.695) 4.888 5.554 ( 5.626 -1.204 -0.911) 5.825 5.660 ( 1.705 -0.792 0.959) 2.110 5.761 ( -4.594 -1.114 0.806) 4.795 5.988 ( 21.997 -15.811 4.670) 27.489 6.124 ( 13.818 -8.893 6.118) 17.534 7.135 ( 12.635 -10.929 -14.862) 22.360 7.775 ( 10.509 -0.893 9.682) 14.316 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 4.061 -4.061 -4.526) 7.312 1.951 ( 4.848 -4.848 -10.094) 12.202 2.073 ( 2.161 -2.161 0.606) 3.116 2.310 ( 9.174 -9.174 0.196) 12.976 2.612 ( 8.800 -8.800 9.559) 15.692 2.624 ( 12.859 -12.859 6.000) 19.150 2.748 ( 17.295 -17.295 -4.299) 24.833 2.979 ( 12.552 -12.552 6.433) 18.881 3.343 ( 12.855 -12.855 -3.783) 18.569 3.428 ( 14.164 -14.164 -2.723) 20.215 4.011 ( 1.274 -1.274 -4.599) 4.939 4.263 ( -0.161 0.161 3.267) 3.274 4.660 ( 0.744 -0.744 -2.785) 2.977 4.891 ( 0.292 -0.292 2.292) 2.328 5.076 ( -1.061 1.061 0.527) 1.590 5.077 ( -0.606 0.606 -1.632) 1.843 5.570 ( -2.873 2.873 -0.533) 4.098 5.592 ( -2.259 2.259 0.229) 3.203 5.625 ( 2.077 -2.077 -0.967) 3.092 5.711 ( 3.676 -3.676 2.731) 5.873 6.055 ( 16.831 -16.831 4.426) 24.211 6.164 ( 17.094 -17.094 8.101) 25.496 7.159 ( 16.299 -16.299 -18.158) 29.344 7.889 ( 10.230 -10.230 13.110) 19.524 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.000 14.757 0.000) 14.757 1.277 ( 0.000 18.440 0.000) 18.440 2.374 ( 0.000 16.192 0.000) 16.192 2.401 ( 0.000 1.791 0.000) 1.791 2.442 ( 0.000 5.176 0.000) 5.176 2.530 ( 0.000 4.070 0.000) 4.070 2.567 ( 0.000 5.929 0.000) 5.929 3.037 ( -0.000 -2.017 -0.000) 2.017 3.752 ( 0.000 21.414 0.000) 21.414 3.755 ( 0.000 24.994 0.000) 24.994 4.145 ( -0.000 -2.885 -0.000) 2.885 4.236 ( 0.000 0.337 0.000) 0.337 4.727 ( 0.000 3.056 0.000) 3.056 4.798 ( 0.000 5.117 0.000) 5.117 5.212 ( 0.000 17.285 0.000) 17.285 5.272 ( -0.000 -1.662 -0.000) 1.662 5.412 ( 0.000 2.213 0.000) 2.213 5.600 ( 0.000 2.029 0.000) 2.029 5.660 ( -0.000 -1.968 -0.000) 1.968 5.808 ( 0.000 0.188 0.000) 0.188 5.832 ( -0.000 -5.628 -0.000) 5.628 6.392 ( 0.000 8.874 0.000) 8.874 6.659 ( 0.000 21.317 0.000) 21.317 7.899 ( -0.000 -17.289 -0.000) 17.289 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 4.596 13.705 -0.000) 14.455 1.732 ( 23.472 9.558 0.000) 25.343 2.369 ( 0.872 -2.972 0.000) 3.098 2.371 ( -7.859 -0.480 -0.000) 7.873 2.638 ( 6.265 0.404 0.000) 6.278 2.706 ( 12.021 0.027 0.000) 12.021 2.859 ( 16.017 3.058 0.000) 16.306 2.983 ( 0.852 -2.436 0.000) 2.581 4.001 ( 3.100 -1.606 0.000) 3.491 4.090 ( -0.842 7.409 -0.000) 7.457 4.169 ( 1.440 5.407 -0.000) 5.595 4.292 ( -3.339 9.403 -0.000) 9.978 4.775 ( 0.666 1.213 -0.000) 1.383 4.852 ( -2.794 3.418 -0.000) 4.415 5.183 ( -5.450 0.999 -0.000) 5.541 5.285 ( -13.062 4.535 -0.000) 13.827 5.521 ( -7.055 -0.519 -0.000) 7.074 5.537 ( 5.284 -0.187 0.000) 5.287 5.597 ( 0.057 -1.849 0.000) 1.850 5.847 ( 2.898 0.676 0.000) 2.976 6.076 ( 23.059 0.561 0.000) 23.066 6.654 ( 22.268 -6.289 0.000) 23.139 7.159 ( 12.796 15.869 -0.000) 20.385 7.714 ( 7.399 -8.117 0.000) 10.983 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 2.763 5.907 -0.000) 6.521 2.041 ( -4.816 1.083 -0.000) 4.936 2.213 ( -2.254 -0.348 -0.000) 2.280 2.513 ( 9.797 -5.729 0.000) 11.349 2.722 ( 18.481 -4.053 0.000) 18.920 2.876 ( 8.506 -3.774 0.000) 9.306 3.037 ( 11.734 -2.537 0.000) 12.005 3.338 ( 26.337 1.080 0.000) 26.359 3.915 ( 4.278 -14.310 0.000) 14.935 4.129 ( 1.082 -1.043 0.000) 1.503 4.245 ( 0.757 -1.989 0.000) 2.128 4.310 ( -3.768 -3.716 -0.000) 5.292 4.795 ( 0.869 -0.603 0.000) 1.058 4.841 ( -0.604 -0.750 0.000) 0.963 5.087 ( -0.708 -4.323 0.000) 4.381 5.148 ( -5.283 5.586 -0.000) 7.689 5.446 ( -9.158 6.843 -0.000) 11.432 5.472 ( -0.081 -5.786 0.000) 5.787 5.701 ( 7.206 0.066 0.000) 7.206 5.881 ( 4.462 -4.466 0.000) 6.313 6.491 ( 20.504 -3.550 0.000) 20.809 6.860 ( 24.915 -22.958 0.000) 33.880 7.707 ( 16.826 6.547 0.000) 18.054 7.848 ( 10.065 1.258 0.000) 10.143 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( -1.666 1.625 0.000) 2.327 1.967 ( -1.625 1.666 0.000) 2.327 2.364 ( -1.795 -5.345 0.000) 5.638 2.364 ( 5.345 1.795 0.000) 5.638 2.908 ( 6.586 -7.277 0.000) 9.815 2.908 ( 7.277 -6.586 0.000) 9.815 3.462 ( 2.160 -26.610 0.000) 26.698 3.462 ( 26.610 -2.160 0.000) 26.698 3.941 ( 2.245 -22.595 0.000) 22.706 3.941 ( 22.595 -2.245 0.000) 22.706 4.194 ( 0.164 -0.416 0.000) 0.447 4.194 ( 0.416 -0.164 0.000) 0.447 4.811 ( 1.253 -1.443 0.000) 1.911 4.811 ( 1.443 -1.253 0.000) 1.911 5.112 ( -1.236 -1.853 0.000) 2.228 5.112 ( 1.853 1.236 0.000) 2.228 5.411 ( -3.845 3.818 0.000) 5.419 5.411 ( -3.818 3.845 0.000) 5.419 5.831 ( 2.585 -6.617 0.000) 7.104 5.831 ( 6.617 -2.585 0.000) 7.104 6.759 ( 13.928 -23.247 0.000) 27.099 6.759 ( 23.247 -13.928 0.000) 27.099 7.973 ( 6.429 -6.692 0.000) 9.280 7.973 ( 6.692 -6.429 0.000) 9.280 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -0.000 -9.343 -14.703) 17.420 1.226 ( -0.000 -23.337 -14.870) 27.672 1.687 ( -0.000 -17.016 -23.419) 28.948 1.971 ( 0.000 -5.933 5.720) 8.241 1.997 ( 0.000 -8.085 5.160) 9.592 2.172 ( 0.000 -4.774 4.891) 6.834 2.284 ( 0.000 -14.711 6.141) 15.941 2.585 ( -0.000 -2.382 -3.645) 4.354 2.782 ( -0.000 -21.385 -3.660) 21.696 2.916 ( 0.000 -2.714 14.225) 14.482 4.061 ( 0.000 1.922 6.816) 7.082 4.386 ( 0.000 1.126 4.277) 4.423 4.742 ( 0.000 4.196 2.891) 5.096 4.855 ( -0.000 2.112 -10.601) 10.809 5.277 ( 0.000 6.445 -0.400) 6.457 5.361 ( -0.000 -1.074 -0.770) 1.322 5.382 ( 0.000 14.312 -2.118) 14.468 5.501 ( 0.000 -1.037 0.538) 1.168 5.606 ( 0.000 -11.932 4.966) 12.924 5.618 ( 0.000 -0.025 2.621) 2.621 5.654 ( 0.000 -4.737 3.839) 6.097 5.876 ( -0.000 0.429 -1.550) 1.608 5.992 ( -0.000 -16.011 -5.449) 16.913 7.619 ( 0.000 -19.702 21.098) 28.867 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 0.558 -0.558 0.060) 0.792 1.933 ( 2.886 -2.886 0.050) 4.081 2.259 ( -5.661 5.661 1.679) 8.180 2.447 ( 3.806 -3.806 -1.486) 5.584 3.225 ( -2.492 2.492 0.608) 3.577 3.236 ( -1.926 1.926 -0.818) 2.844 3.947 ( -7.091 7.091 -1.593) 10.154 4.000 ( -6.893 6.893 6.278) 11.595 4.037 ( -4.386 4.386 -3.176) 6.969 4.042 ( -1.961 1.961 -1.012) 2.952 4.158 ( 1.455 -1.455 -3.408) 3.981 4.187 ( -2.843 2.843 2.772) 4.884 4.902 ( -2.761 2.761 -1.984) 4.380 4.906 ( 0.933 -0.933 0.671) 1.481 5.023 ( 4.173 -4.173 0.918) 5.972 5.049 ( 0.671 -0.671 0.975) 1.360 5.281 ( -4.947 4.947 2.035) 7.286 5.461 ( 3.809 -3.809 -2.286) 5.852 5.955 ( -3.714 3.714 0.683) 5.297 6.028 ( -0.369 0.369 -0.817) 0.969 7.556 ( -11.744 11.744 6.981) 18.016 7.721 ( -7.556 7.556 -12.248) 16.254 7.730 ( -6.842 6.842 -3.541) 10.303 7.954 ( 7.924 -7.924 8.485) 14.056 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -0.000 -4.865 -3.518) 6.004 1.916 ( -0.000 -0.830 -8.972) 9.010 2.179 ( -0.000 -6.884 -0.618) 6.911 2.248 ( 0.000 -6.729 1.929) 7.000 2.375 ( 0.000 -8.612 4.787) 9.853 2.492 ( 0.000 -7.499 8.776) 11.544 2.749 ( -0.000 -1.324 -1.826) 2.256 2.784 ( -0.000 -9.225 0.101) 9.225 3.428 ( -0.000 -28.155 1.536) 28.197 3.915 ( -0.000 -14.349 -9.371) 17.138 4.071 ( -0.000 -4.886 -0.776) 4.947 4.364 ( 0.000 -7.104 1.749) 7.316 4.684 ( -0.000 -1.483 -1.089) 1.840 4.892 ( -0.000 -1.137 -0.865) 1.429 5.144 ( 0.000 -3.931 3.953) 5.575 5.467 ( -0.000 -2.865 -1.422) 3.198 5.469 ( -0.000 -5.476 -1.502) 5.679 5.519 ( 0.000 0.419 0.625) 0.752 5.600 ( 0.000 -2.000 1.842) 2.719 5.664 ( 0.000 -9.789 6.255) 11.616 5.866 ( -0.000 1.286 -0.627) 1.431 5.966 ( 0.000 -5.720 4.850) 7.500 6.995 ( -0.000 -11.913 -13.642) 18.112 7.658 ( 0.000 -1.725 10.182) 10.328 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 22.643 -7.615 -9.145) 25.580 1.860 ( 2.998 -7.260 -11.887) 14.247 2.029 ( 6.083 -3.116 2.605) 7.315 2.058 ( -0.871 -6.981 3.194) 7.726 2.382 ( 11.233 -12.829 3.562) 17.420 2.437 ( 8.095 -7.915 7.905) 13.808 2.545 ( 4.486 -19.933 -2.909) 20.638 2.851 ( 6.677 -16.687 6.637) 19.159 2.894 ( 14.899 -6.330 -1.173) 16.230 3.421 ( -1.488 -29.988 -4.911) 30.424 3.997 ( 0.223 -2.128 -2.401) 3.216 4.269 ( -0.352 -1.640 5.411) 5.665 4.663 ( -0.676 0.149 -2.408) 2.505 4.892 ( -0.580 1.634 0.814) 1.915 5.092 ( -2.817 3.204 2.770) 5.087 5.190 ( -8.011 -1.469 -2.815) 8.617 5.508 ( 5.331 -1.894 -1.029) 5.751 5.590 ( 1.008 2.403 0.506) 2.655 5.624 ( 3.803 -0.428 1.684) 4.181 5.737 ( 7.790 -6.319 1.678) 10.170 5.740 ( 1.082 -6.205 2.887) 6.929 5.903 ( 7.090 -11.468 4.092) 14.090 6.831 ( 14.958 -19.101 -17.172) 29.724 7.648 ( 12.148 -11.936 16.896) 23.990 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 0.000 9.026 0.000) 9.026 1.605 ( 0.000 14.674 0.000) 14.674 2.407 ( -0.000 -1.357 -0.000) 1.357 2.493 ( -0.000 -0.269 -0.000) 0.269 2.535 ( -0.000 -2.230 -0.000) 2.230 2.549 ( 0.000 2.025 0.000) 2.025 2.695 ( 0.000 5.300 0.000) 5.300 2.979 ( -0.000 -2.978 -0.000) 2.978 3.970 ( -0.000 -0.804 -0.000) 0.804 4.098 ( 0.000 6.090 0.000) 6.090 4.154 ( 0.000 4.894 0.000) 4.894 4.333 ( 0.000 10.172 0.000) 10.172 4.768 ( 0.000 1.201 0.000) 1.201 4.890 ( 0.000 3.251 0.000) 3.251 5.263 ( 0.000 1.764 0.000) 1.764 5.455 ( 0.000 2.106 0.000) 2.106 5.589 ( 0.000 12.642 0.000) 12.642 5.613 ( -0.000 -2.762 -0.000) 2.762 5.625 ( 0.000 0.328 0.000) 0.328 5.642 ( -0.000 -7.677 -0.000) 7.677 5.819 ( 0.000 0.926 0.000) 0.926 6.401 ( -0.000 -10.148 -0.000) 10.148 7.024 ( 0.000 15.023 0.000) 15.023 7.631 ( -0.000 -7.811 -0.000) 7.811 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 26.070 3.947 0.000) 26.367 1.881 ( 2.785 9.537 -0.000) 9.936 2.270 ( -2.771 -6.591 0.000) 7.149 2.310 ( -6.190 -5.365 -0.000) 8.192 2.569 ( 4.963 -6.293 0.000) 8.015 2.662 ( 13.329 -4.433 0.000) 14.047 2.902 ( 14.553 1.258 0.000) 14.608 2.927 ( 2.053 -4.032 0.000) 4.524 3.854 ( 2.165 -13.282 0.000) 13.457 4.121 ( -0.050 -1.459 0.000) 1.460 4.224 ( 1.103 -0.749 0.000) 1.333 4.397 ( -4.393 -2.195 -0.000) 4.911 4.784 ( 0.464 -0.257 0.000) 0.531 4.868 ( -1.911 -1.717 -0.000) 2.569 5.177 ( -8.196 -9.480 0.000) 12.532 5.270 ( -6.872 6.651 -0.000) 9.563 5.478 ( -0.987 -4.853 0.000) 4.952 5.579 ( 4.632 -0.353 0.000) 4.646 5.614 ( -5.981 5.151 -0.000) 7.893 5.797 ( 2.881 -4.043 0.000) 4.964 6.113 ( 16.855 0.861 0.000) 16.877 6.340 ( 25.272 -21.724 0.000) 33.326 7.385 ( 13.840 6.552 0.000) 15.313 7.654 ( 8.384 -1.021 0.000) 8.446 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -1.440 -0.515 -0.000) 1.529 2.022 ( -3.772 -2.380 -0.000) 4.460 2.231 ( 5.235 1.793 0.000) 5.534 2.381 ( 5.923 -7.369 0.000) 9.454 2.632 ( 21.951 -5.140 0.000) 22.545 2.756 ( 9.194 -8.339 0.000) 12.412 2.960 ( 15.786 -5.103 0.000) 16.590 3.336 ( 19.596 -5.780 0.000) 20.430 3.499 ( 10.329 -22.425 0.000) 24.689 3.950 ( -1.879 -20.340 0.000) 20.426 4.190 ( 0.710 -2.618 0.000) 2.713 4.197 ( -1.095 -3.427 0.000) 3.597 4.778 ( 0.999 -0.864 0.000) 1.320 4.806 ( -0.230 -2.192 0.000) 2.204 5.043 ( 2.526 0.061 0.000) 2.527 5.171 ( -4.423 -3.973 -0.000) 5.946 5.456 ( -1.251 4.872 -0.000) 5.030 5.549 ( -8.308 3.377 -0.000) 8.968 5.689 ( 6.920 -1.227 0.000) 7.028 5.771 ( 3.818 -6.098 0.000) 7.195 6.340 ( 18.316 -11.914 0.000) 21.850 6.398 ( 22.091 -21.712 0.000) 30.975 7.729 ( 15.984 -4.276 0.000) 16.546 7.799 ( 11.464 -7.369 0.000) 13.628 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -0.000 0.000 -17.014) 17.014 0.847 ( -0.000 0.000 -17.014) 17.014 1.567 ( -0.000 0.000 -29.323) 29.323 1.906 ( 0.000 -0.000 5.737) 5.737 1.906 ( 0.000 -0.000 5.737) 5.737 2.124 ( 0.000 -0.000 5.263) 5.263 2.124 ( 0.000 -0.000 5.263) 5.263 2.560 ( -0.000 0.000 -3.686) 3.686 2.560 ( -0.000 0.000 -3.686) 3.686 2.892 ( 0.000 -0.000 15.284) 15.284 4.084 ( 0.000 -0.000 8.623) 8.623 4.396 ( 0.000 -0.000 5.753) 5.753 4.791 ( 0.000 -0.000 5.105) 5.105 4.888 ( -0.000 0.000 -14.051) 14.051 5.350 ( -0.000 0.000 -0.709) 0.709 5.350 ( -0.000 0.000 -0.709) 0.709 5.490 ( 0.000 -0.000 0.434) 0.434 5.490 ( 0.000 -0.000 0.434) 0.434 5.545 ( 0.000 -0.000 5.908) 5.908 5.618 ( 0.000 -0.000 2.714) 2.714 5.618 ( 0.000 -0.000 2.714) 2.714 5.881 ( -0.000 0.000 -1.601) 1.601 5.881 ( -0.000 0.000 -1.601) 1.601 7.314 ( 0.000 -0.000 18.901) 18.901 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -0.000 -7.611 -7.170) 10.457 1.830 ( -0.000 -7.750 -13.123) 15.240 2.026 ( 0.000 -8.274 1.484) 8.406 2.102 ( 0.000 -8.444 2.065) 8.693 2.197 ( 0.000 -8.825 5.174) 10.230 2.338 ( 0.000 -7.938 4.440) 9.096 2.512 ( -0.000 -22.472 -1.466) 22.520 2.703 ( -0.000 -2.918 -1.924) 3.496 2.833 ( 0.000 -23.340 8.204) 24.740 3.438 ( -0.000 -30.697 -5.919) 31.262 3.996 ( -0.000 -2.545 -1.193) 2.811 4.274 ( 0.000 -2.571 6.263) 6.770 4.672 ( -0.000 0.654 -1.854) 1.966 4.902 ( 0.000 2.059 0.576) 2.138 5.138 ( 0.000 3.314 4.257) 5.395 5.340 ( -0.000 -2.090 -4.581) 5.035 5.415 ( -0.000 -2.277 -1.044) 2.505 5.514 ( -0.000 -0.885 0.092) 0.890 5.571 ( 0.000 -0.799 2.228) 2.367 5.614 ( 0.000 -0.070 3.542) 3.543 5.769 ( 0.000 -12.825 3.965) 13.424 5.888 ( -0.000 0.933 -0.719) 1.178 6.660 ( -0.000 -21.384 -16.079) 26.754 7.508 ( 0.000 -13.866 18.035) 22.750 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 13.646 -13.646 -12.196) 22.829 1.612 ( 14.844 -14.844 -11.084) 23.740 1.935 ( 6.466 -6.466 3.837) 9.917 1.938 ( 4.773 -4.773 2.594) 7.231 2.058 ( 7.173 -7.173 -0.412) 10.152 2.231 ( 10.213 -10.213 7.764) 16.399 2.275 ( 8.695 -8.695 -5.530) 13.483 2.648 ( 4.235 -4.235 11.949) 13.366 2.857 ( 10.559 -10.559 -2.921) 15.215 2.886 ( 11.896 -11.896 -2.813) 17.057 3.970 ( 0.771 -0.771 -0.417) 1.167 4.246 ( 0.826 -0.826 7.654) 7.743 4.685 ( -1.425 1.425 -1.351) 2.426 4.929 ( -1.681 1.681 3.518) 4.246 5.198 ( -6.042 6.042 -1.980) 8.771 5.259 ( -8.804 8.804 -1.301) 12.518 5.466 ( 2.978 -2.978 -1.293) 4.406 5.524 ( 6.364 -6.364 2.268) 9.281 5.589 ( 3.452 -3.452 2.814) 5.635 5.613 ( 6.355 -6.355 3.641) 9.697 5.716 ( -1.387 1.387 -2.909) 3.509 5.783 ( -1.673 1.673 0.180) 2.373 6.435 ( 18.973 -18.973 -15.885) 31.181 7.341 ( 16.899 -16.899 21.847) 32.379 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 0.000 2.683 0.000) 2.683 1.856 ( 0.000 10.697 0.000) 10.697 2.345 ( -0.000 -4.979 -0.000) 4.979 2.429 ( -0.000 -6.018 -0.000) 6.018 2.449 ( -0.000 -6.248 -0.000) 6.248 2.491 ( -0.000 -6.584 -0.000) 6.584 2.765 ( 0.000 1.797 0.000) 1.797 2.912 ( -0.000 -4.560 -0.000) 4.560 3.831 ( -0.000 -12.812 -0.000) 12.812 4.123 ( -0.000 -1.448 -0.000) 1.448 4.211 ( -0.000 -0.368 -0.000) 0.368 4.448 ( -0.000 -1.494 -0.000) 1.494 4.778 ( -0.000 -0.068 -0.000) 0.068 4.894 ( -0.000 -2.469 -0.000) 2.469 5.316 ( -0.000 -15.620 -0.000) 15.620 5.360 ( 0.000 6.983 0.000) 6.983 5.492 ( 0.000 1.486 0.000) 1.486 5.553 ( -0.000 -3.253 -0.000) 3.253 5.612 ( -0.000 -1.545 -0.000) 1.545 5.844 ( 0.000 1.486 0.000) 1.486 5.884 ( 0.000 8.191 0.000) 8.191 6.023 ( -0.000 -24.397 -0.000) 24.397 7.234 ( 0.000 5.842 0.000) 5.842 7.563 ( -0.000 -1.899 -0.000) 1.899 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 29.623 -1.883 0.000) 29.683 2.017 ( -0.720 3.425 -0.000) 3.500 2.125 ( -4.999 -7.579 0.000) 9.080 2.185 ( -0.944 -6.072 0.000) 6.145 2.419 ( 5.625 -8.545 0.000) 10.230 2.534 ( 13.605 -8.313 0.000) 15.944 2.807 ( 3.092 -8.067 0.000) 8.640 2.912 ( 15.535 -0.174 0.000) 15.536 3.429 ( 1.570 -29.862 0.000) 29.903 3.996 ( -2.196 -15.682 0.000) 15.835 4.173 ( 0.869 -3.315 0.000) 3.427 4.234 ( -2.421 -9.417 0.000) 9.723 4.770 ( 0.115 -0.874 0.000) 0.881 4.822 ( -1.162 -2.303 0.000) 2.579 5.045 ( -2.750 -2.670 -0.000) 3.833 5.298 ( -8.678 -4.842 -0.000) 9.938 5.470 ( -0.496 5.104 -0.000) 5.128 5.567 ( 5.145 -0.760 0.000) 5.201 5.644 ( 3.724 -2.230 0.000) 4.340 5.751 ( -6.490 -0.177 -0.000) 6.492 5.941 ( 22.495 -16.409 0.000) 27.844 6.049 ( 10.824 -7.601 0.000) 13.226 7.403 ( 14.904 -5.009 0.000) 15.724 7.571 ( 10.015 -8.770 0.000) 13.312 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 1.408 -1.562 0.000) 2.103 1.973 ( 1.562 -1.408 0.000) 2.103 2.235 ( 5.257 -5.780 0.000) 7.813 2.235 ( 5.780 -5.257 0.000) 7.813 2.512 ( 7.643 -18.638 0.000) 20.145 2.512 ( 18.638 -7.643 0.000) 20.145 2.847 ( 7.143 -22.499 0.000) 23.605 2.847 ( 22.499 -7.143 0.000) 23.605 3.424 ( -2.012 -29.188 0.000) 29.257 3.424 ( 29.188 2.012 0.000) 29.257 4.149 ( 1.873 -1.888 0.000) 2.659 4.149 ( 1.888 -1.873 0.000) 2.659 4.771 ( 0.299 -0.442 0.000) 0.534 4.771 ( 0.442 -0.299 0.000) 0.534 5.088 ( -4.473 -2.902 0.000) 5.332 5.088 ( 2.902 4.473 0.000) 5.332 5.582 ( -6.394 -0.008 -0.000) 6.394 5.582 ( 0.008 6.394 -0.000) 6.394 5.656 ( 2.195 -4.535 0.000) 5.039 5.656 ( 4.535 -2.195 0.000) 5.039 6.039 ( 15.039 -16.594 0.000) 22.394 6.039 ( 16.594 -15.039 0.000) 22.394 7.554 ( 14.392 -14.893 0.000) 20.711 7.554 ( 14.893 -14.392 0.000) 20.711 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -0.000 -5.871 -10.337) 11.888 1.528 ( -0.000 -25.365 -12.405) 28.236 1.873 ( 0.000 -6.411 2.782) 6.989 1.898 ( 0.000 -10.122 2.636) 10.459 2.050 ( 0.000 -5.502 5.743) 7.953 2.073 ( -0.000 -10.590 -2.287) 10.834 2.179 ( -0.000 -8.004 -4.093) 8.990 2.611 ( 0.000 -4.414 12.314) 13.081 2.648 ( -0.000 -2.285 -2.022) 3.051 2.866 ( -0.000 -23.335 -3.141) 23.545 3.963 ( 0.000 -0.975 0.627) 1.159 4.238 ( 0.000 -1.246 8.414) 8.505 4.701 ( -0.000 1.662 -0.430) 1.717 4.948 ( 0.000 1.942 4.998) 5.362 5.284 ( -0.000 11.146 -2.136) 11.349 5.380 ( -0.000 -1.235 -0.813) 1.479 5.414 ( -0.000 5.086 -1.579) 5.326 5.494 ( -0.000 -0.854 -0.083) 0.858 5.531 ( 0.000 -7.055 2.454) 7.469 5.563 ( 0.000 -0.128 2.263) 2.267 5.641 ( -0.000 4.085 -2.046) 4.568 5.902 ( -0.000 0.503 -0.774) 0.923 6.195 ( -0.000 -23.814 -14.113) 27.682 7.132 ( 0.000 -22.251 23.164) 32.120 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -0.000 -2.679 -0.000) 2.679 2.029 ( 0.000 6.865 0.000) 6.865 2.212 ( -0.000 -8.289 -0.000) 8.289 2.265 ( -0.000 -10.195 -0.000) 10.195 2.297 ( -0.000 -8.799 -0.000) 8.799 2.328 ( -0.000 -9.245 -0.000) 9.245 2.769 ( -0.000 -1.284 -0.000) 1.284 2.782 ( -0.000 -8.467 -0.000) 8.467 3.413 ( -0.000 -30.112 -0.000) 30.112 4.019 ( -0.000 -12.931 -0.000) 12.931 4.163 ( -0.000 -3.438 -0.000) 3.438 4.266 ( -0.000 -13.027 -0.000) 13.027 4.769 ( -0.000 -0.738 -0.000) 0.738 4.837 ( -0.000 -2.546 -0.000) 2.546 5.096 ( -0.000 -5.393 -0.000) 5.393 5.474 ( 0.000 2.012 0.000) 2.012 5.485 ( -0.000 -3.081 -0.000) 3.081 5.516 ( 0.000 0.681 0.000) 0.681 5.573 ( -0.000 -2.228 -0.000) 2.228 5.601 ( -0.000 -13.463 -0.000) 13.463 5.873 ( 0.000 1.348 0.000) 1.348 5.910 ( -0.000 -5.144 -0.000) 5.144 7.236 ( -0.000 -6.091 -0.000) 6.091 7.462 ( -0.000 -9.745 -0.000) 9.745 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 29.990 -4.599 0.000) 30.341 1.970 ( -2.227 -6.161 0.000) 6.551 1.985 ( -1.481 -6.416 0.000) 6.585 2.119 ( 4.202 -3.544 0.000) 5.497 2.242 ( 7.064 -8.996 0.000) 11.438 2.338 ( 10.940 -12.657 0.000) 16.730 2.622 ( 3.841 -10.128 0.000) 10.832 2.740 ( 4.299 -31.354 0.000) 31.648 2.917 ( 18.796 -2.091 0.000) 18.912 3.479 ( -2.739 -31.764 0.000) 31.882 4.113 ( 1.405 -2.693 0.000) 3.037 4.123 ( 0.943 -3.571 0.000) 3.694 4.762 ( 0.114 0.289 -0.000) 0.311 4.788 ( -1.118 -0.971 -0.000) 1.481 5.076 ( -1.498 5.536 -0.000) 5.735 5.223 ( -8.942 -1.310 -0.000) 9.037 5.525 ( 5.218 -1.077 0.000) 5.328 5.582 ( 3.689 -3.223 0.000) 4.899 5.595 ( 1.450 4.048 -0.000) 4.300 5.711 ( 14.354 -6.842 0.000) 15.902 5.721 ( -3.186 -5.679 0.000) 6.512 5.860 ( 2.011 -8.184 0.000) 8.427 7.194 ( 17.334 -15.323 0.000) 23.136 7.290 ( 12.068 -19.199 0.000) 22.677 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -0.000 0.000 -11.705) 11.705 1.170 ( -0.000 0.000 -11.705) 11.705 1.804 ( 0.000 -0.000 3.129) 3.129 1.804 ( 0.000 -0.000 3.129) 3.129 1.994 ( 0.000 -0.000 6.094) 6.094 1.994 ( 0.000 -0.000 6.094) 6.094 2.080 ( -0.000 0.000 -16.847) 16.847 2.573 ( 0.000 -0.000 12.735) 12.735 2.624 ( -0.000 0.000 -2.060) 2.060 2.624 ( -0.000 0.000 -2.060) 2.060 3.954 ( 0.000 -0.000 1.609) 1.609 4.225 ( 0.000 -0.000 9.057) 9.057 4.720 ( 0.000 -0.000 0.603) 0.603 4.968 ( 0.000 -0.000 7.171) 7.171 5.367 ( -0.000 0.000 -0.734) 0.734 5.367 ( -0.000 0.000 -0.734) 0.734 5.486 ( -0.000 0.000 -0.119) 0.119 5.486 ( -0.000 0.000 -0.119) 0.119 5.562 ( 0.000 -0.000 2.240) 2.240 5.562 ( 0.000 -0.000 2.240) 2.240 5.704 ( -0.000 0.000 -20.751) 20.751 5.907 ( -0.000 0.000 -0.795) 0.795 5.907 ( -0.000 0.000 -0.795) 0.795 6.829 ( 0.000 -0.000 24.717) 24.717 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -0.000 -5.281 -0.000) 5.281 2.028 ( -0.000 -9.832 -0.000) 9.832 2.039 ( -0.000 -11.294 -0.000) 11.294 2.117 ( -0.000 -0.776 -0.000) 0.776 2.118 ( -0.000 -8.888 -0.000) 8.888 2.145 ( -0.000 -8.958 -0.000) 8.958 2.593 ( -0.000 -10.031 -0.000) 10.031 2.708 ( -0.000 -36.752 -0.000) 36.752 2.725 ( -0.000 -2.853 -0.000) 2.853 3.510 ( -0.000 -33.165 -0.000) 33.165 4.098 ( -0.000 -2.977 -0.000) 2.977 4.113 ( -0.000 -4.283 -0.000) 4.283 4.761 ( 0.000 0.222 0.000) 0.222 4.802 ( -0.000 -1.013 -0.000) 1.013 5.105 ( 0.000 5.938 0.000) 5.938 5.394 ( -0.000 -1.369 -0.000) 1.369 5.428 ( -0.000 -2.493 -0.000) 2.493 5.527 ( 0.000 0.327 0.000) 0.327 5.531 ( -0.000 -1.877 -0.000) 1.877 5.580 ( 0.000 2.635 0.000) 2.635 5.722 ( -0.000 -12.401 -0.000) 12.401 5.896 ( 0.000 0.970 0.000) 0.970 6.992 ( -0.000 -18.090 -0.000) 18.090 7.157 ( -0.000 -20.916 -0.000) 20.916 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 3.272 -29.358 0.000) 29.539 1.735 ( 29.358 -3.272 0.000) 29.539 1.885 ( 3.122 -5.107 0.000) 5.985 1.885 ( 5.107 -3.122 0.000) 5.985 2.073 ( 7.941 -7.941 0.000) 11.230 2.073 ( 7.941 -7.941 0.000) 11.230 2.433 ( 4.785 -6.387 0.000) 7.981 2.433 ( 6.387 -4.785 0.000) 7.981 2.904 ( 0.271 -22.798 0.000) 22.800 2.904 ( 22.798 -0.271 0.000) 22.800 4.068 ( 1.781 -1.785 0.000) 2.522 4.068 ( 1.785 -1.781 0.000) 2.522 4.778 ( -0.438 0.320 0.000) 0.543 4.778 ( -0.320 0.438 0.000) 0.543 5.256 ( -11.685 4.228 0.000) 12.427 5.256 ( -4.228 11.685 0.000) 12.427 5.496 ( 1.456 -7.622 0.000) 7.760 5.496 ( 7.622 -1.456 0.000) 7.760 5.560 ( 4.161 -4.360 0.000) 6.027 5.560 ( 4.360 -4.161 0.000) 6.027 5.766 ( -8.827 -4.201 0.000) 9.776 5.766 ( 4.201 8.827 0.000) 9.776 6.856 ( 19.090 -19.970 0.000) 27.627 6.856 ( 19.970 -19.090 0.000) 27.627 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -0.000 -4.162 -0.000) 4.162 1.707 ( -0.000 -30.624 -0.000) 30.624 1.851 ( -0.000 -7.192 -0.000) 7.192 1.868 ( -0.000 -10.282 -0.000) 10.282 1.967 ( -0.000 -5.805 -0.000) 5.805 1.985 ( -0.000 -6.822 -0.000) 6.822 2.342 ( -0.000 -1.657 -0.000) 1.657 2.416 ( -0.000 -7.030 -0.000) 7.030 2.671 ( -0.000 -2.241 -0.000) 2.241 2.902 ( -0.000 -24.571 -0.000) 24.571 4.049 ( -0.000 -1.817 -0.000) 1.817 4.051 ( -0.000 -2.089 -0.000) 2.089 4.775 ( 0.000 0.942 0.000) 0.942 4.790 ( -0.000 -0.342 -0.000) 0.342 5.314 ( 0.000 14.263 0.000) 14.263 5.390 ( -0.000 -1.343 -0.000) 1.343 5.452 ( 0.000 4.429 0.000) 4.429 5.484 ( -0.000 -9.950 -0.000) 9.950 5.502 ( -0.000 -1.008 -0.000) 1.008 5.531 ( 0.000 0.110 0.000) 0.110 5.676 ( 0.000 9.709 0.000) 9.709 5.911 ( 0.000 0.524 0.000) 0.524 6.564 ( -0.000 -23.206 -0.000) 23.206 6.668 ( -0.000 -27.071 -0.000) 27.071 ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -0.000 0.000 -0.000) 0.000 1.312 ( -0.000 0.000 -0.000) 0.000 1.775 ( -0.000 0.000 -0.000) 0.000 1.775 ( -0.000 0.000 -0.000) 0.000 1.907 ( -0.000 0.000 -0.000) 0.000 1.907 ( -0.000 0.000 -0.000) 0.000 2.342 ( -0.000 0.000 -9.220) 9.220 2.342 ( 0.000 -0.000 9.220) 9.220 2.647 ( -0.000 0.000 -0.000) 0.000 2.647 ( -0.000 0.000 -0.000) 0.000 4.031 ( -0.000 0.000 -7.578) 7.578 4.031 ( 0.000 -0.000 7.578) 7.578 4.786 ( -0.000 0.000 -6.662) 6.662 4.786 ( 0.000 -0.000 6.662) 6.662 5.377 ( -0.000 0.000 -0.000) 0.000 5.377 ( -0.000 0.000 -0.000) 0.000 5.492 ( -0.000 0.000 -0.000) 0.000 5.492 ( -0.000 0.000 -0.000) 0.000 5.532 ( -0.000 0.000 -0.000) 0.000 5.532 ( -0.000 0.000 -0.000) 0.000 5.916 ( -0.000 0.000 -0.000) 0.000 5.916 ( -0.000 0.000 -0.000) 0.000 6.254 ( -0.000 0.000 -26.816) 26.816 6.254 ( 0.000 -0.000 26.816) 26.816 =================== 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 1171.500 1171.500 936.559 -0.000 0.000 0.000 3/15552 20.0 291.511 291.511 186.618 -0.000 0.000 0.000 3/15552 30.0 117.709 117.709 60.824 -0.000 0.000 0.000 3/15552 40.0 60.386 60.386 29.019 -0.000 0.000 0.000 3/15552 50.0 36.843 36.843 17.366 -0.000 0.000 0.000 3/15552 60.0 25.455 25.455 11.926 -0.000 0.000 0.000 3/15552 70.0 19.160 19.160 8.949 -0.000 0.000 0.000 3/15552 80.0 15.297 15.297 7.129 -0.000 0.000 0.000 3/15552 90.0 12.729 12.729 5.920 -0.000 0.000 0.000 3/15552 100.0 10.912 10.912 5.066 -0.000 0.000 0.000 3/15552 110.0 9.564 9.564 4.433 -0.000 0.000 0.000 3/15552 120.0 8.525 8.525 3.946 -0.000 0.000 0.000 3/15552 130.0 7.698 7.698 3.559 -0.000 0.000 0.000 3/15552 140.0 7.025 7.025 3.244 -0.000 0.000 0.000 3/15552 150.0 6.466 6.466 2.983 -0.000 0.000 0.000 3/15552 160.0 5.993 5.993 2.763 -0.000 0.000 0.000 3/15552 170.0 5.588 5.588 2.574 -0.000 0.000 0.000 3/15552 180.0 5.236 5.236 2.411 -0.000 0.000 0.000 3/15552 190.0 4.928 4.928 2.268 -0.000 0.000 0.000 3/15552 200.0 4.656 4.656 2.142 -0.000 0.000 0.000 3/15552 210.0 4.413 4.413 2.029 -0.000 0.000 0.000 3/15552 220.0 4.195 4.195 1.928 -0.000 0.000 0.000 3/15552 230.0 3.999 3.999 1.837 -0.000 0.000 0.000 3/15552 240.0 3.820 3.820 1.755 -0.000 0.000 0.000 3/15552 250.0 3.658 3.658 1.680 -0.000 0.000 0.000 3/15552 260.0 3.509 3.509 1.611 -0.000 0.000 0.000 3/15552 270.0 3.372 3.372 1.548 -0.000 0.000 0.000 3/15552 280.0 3.245 3.245 1.489 -0.000 0.000 0.000 3/15552 290.0 3.128 3.128 1.435 -0.000 0.000 0.000 3/15552 300.0 3.019 3.019 1.385 -0.000 0.000 0.000 3/15552 310.0 2.918 2.918 1.339 -0.000 0.000 0.000 3/15552 320.0 2.823 2.823 1.295 -0.000 0.000 0.000 3/15552 330.0 2.735 2.735 1.254 -0.000 0.000 0.000 3/15552 340.0 2.652 2.652 1.216 -0.000 0.000 0.000 3/15552 350.0 2.574 2.574 1.180 -0.000 0.000 0.000 3/15552 360.0 2.500 2.500 1.146 -0.000 0.000 0.000 3/15552 370.0 2.431 2.431 1.115 -0.000 0.000 0.000 3/15552 380.0 2.365 2.365 1.084 -0.000 0.000 0.000 3/15552 390.0 2.303 2.303 1.056 -0.000 0.000 0.000 3/15552 400.0 2.244 2.244 1.029 -0.000 0.000 0.000 3/15552 410.0 2.189 2.189 1.003 -0.000 0.000 0.000 3/15552 420.0 2.135 2.135 0.979 -0.000 0.000 0.000 3/15552 430.0 2.085 2.085 0.956 -0.000 0.000 0.000 3/15552 440.0 2.037 2.037 0.933 -0.000 0.000 0.000 3/15552 450.0 1.991 1.991 0.912 -0.000 0.000 0.000 3/15552 460.0 1.947 1.947 0.892 -0.000 0.000 0.000 3/15552 470.0 1.905 1.905 0.873 -0.000 0.000 0.000 3/15552 480.0 1.864 1.864 0.854 -0.000 0.000 0.000 3/15552 490.0 1.826 1.826 0.837 -0.000 0.000 0.000 3/15552 500.0 1.789 1.789 0.820 -0.000 0.000 0.000 3/15552 510.0 1.753 1.753 0.803 -0.000 0.000 0.000 3/15552 520.0 1.719 1.719 0.788 -0.000 0.000 0.000 3/15552 530.0 1.686 1.686 0.773 -0.000 0.000 0.000 3/15552 540.0 1.655 1.655 0.758 -0.000 0.000 0.000 3/15552 550.0 1.624 1.624 0.744 -0.000 0.000 0.000 3/15552 560.0 1.595 1.595 0.731 -0.000 0.000 0.000 3/15552 570.0 1.567 1.567 0.718 -0.000 0.000 0.000 3/15552 580.0 1.540 1.540 0.705 -0.000 0.000 0.000 3/15552 590.0 1.513 1.513 0.693 -0.000 0.000 0.000 3/15552 600.0 1.488 1.488 0.682 -0.000 0.000 0.000 3/15552 610.0 1.463 1.463 0.670 -0.000 0.000 0.000 3/15552 620.0 1.440 1.440 0.659 -0.000 0.000 0.000 3/15552 630.0 1.417 1.417 0.649 -0.000 0.000 0.000 3/15552 640.0 1.394 1.394 0.639 -0.000 0.000 0.000 3/15552 650.0 1.373 1.373 0.629 -0.000 0.000 0.000 3/15552 660.0 1.352 1.352 0.619 -0.000 0.000 0.000 3/15552 670.0 1.331 1.331 0.610 -0.000 0.000 0.000 3/15552 680.0 1.312 1.312 0.601 -0.000 0.000 0.000 3/15552 690.0 1.293 1.293 0.592 -0.000 0.000 0.000 3/15552 700.0 1.274 1.274 0.584 -0.000 0.000 0.000 3/15552 710.0 1.256 1.256 0.575 -0.000 0.000 0.000 3/15552 720.0 1.239 1.239 0.567 -0.000 0.000 0.000 3/15552 730.0 1.221 1.221 0.559 -0.000 0.000 0.000 3/15552 740.0 1.205 1.205 0.552 -0.000 0.000 0.000 3/15552 750.0 1.189 1.189 0.544 -0.000 0.000 0.000 3/15552 760.0 1.173 1.173 0.537 -0.000 0.000 0.000 3/15552 770.0 1.158 1.158 0.530 -0.000 0.000 0.000 3/15552 780.0 1.143 1.143 0.523 -0.000 0.000 0.000 3/15552 790.0 1.128 1.128 0.517 -0.000 0.000 0.000 3/15552 800.0 1.114 1.114 0.510 -0.000 0.000 0.000 3/15552 810.0 1.100 1.100 0.504 -0.000 0.000 0.000 3/15552 820.0 1.087 1.087 0.498 -0.000 0.000 0.000 3/15552 830.0 1.074 1.074 0.492 -0.000 0.000 0.000 3/15552 840.0 1.061 1.061 0.486 -0.000 0.000 0.000 3/15552 850.0 1.048 1.048 0.480 -0.000 0.000 0.000 3/15552 860.0 1.036 1.036 0.475 -0.000 0.000 0.000 3/15552 870.0 1.024 1.024 0.469 -0.000 0.000 0.000 3/15552 880.0 1.013 1.013 0.464 -0.000 0.000 0.000 3/15552 890.0 1.001 1.001 0.459 -0.000 0.000 0.000 3/15552 900.0 0.990 0.990 0.453 -0.000 0.000 0.000 3/15552 910.0 0.979 0.979 0.448 -0.000 0.000 0.000 3/15552 920.0 0.968 0.968 0.444 -0.000 0.000 0.000 3/15552 930.0 0.958 0.958 0.439 -0.000 0.000 0.000 3/15552 940.0 0.948 0.948 0.434 -0.000 0.000 0.000 3/15552 950.0 0.938 0.938 0.430 -0.000 0.000 0.000 3/15552 960.0 0.928 0.928 0.425 -0.000 0.000 0.000 3/15552 970.0 0.918 0.918 0.421 -0.000 0.000 0.000 3/15552 980.0 0.909 0.909 0.416 -0.000 0.000 0.000 3/15552 990.0 0.900 0.900 0.412 -0.000 0.000 0.000 3/15552 1000.0 0.891 0.891 0.408 -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 09:31:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|