----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:26:48]------------------------- Compiled with OpenMP support (max 48 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 -2.664936490000000 2.664936490000000 5.447957575000000 b 2.664936490000000 -2.664936490000000 5.447957575000000 c 2.664936490000000 2.664936490000000 -5.447957575000000 Atomic positions (fractional): *1 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 2 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 *3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 *5 S 0.25490697300978 0.25490697300978 0.00000000000000 32.065 6 S 0.74509302699022 0.74509302699022 0.00000000000000 32.065 7 S 0.49509302699022 0.99509302699022 0.50000000000000 32.065 8 S 0.00490697300978 0.50490697300978 0.50000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.329872979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.329872979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.895915150000000 Atomic positions (fractional): *1 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 1 2 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 2 3 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 1 4 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 2 *5 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 6 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 4 7 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 8 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 4 *9 S 0.00000000000000 0.00000000000000 0.25490697300978 32.065 > 5 10 S 0.50000000000000 0.50000000000000 0.24509302699022 32.065 > 6 11 S 0.50000000000000 0.00000000000000 0.49509302699022 32.065 > 7 12 S 0.50000000000000 0.00000000000000 0.00490697300978 32.065 > 8 13 S 0.50000000000000 0.50000000000000 0.75490697300978 32.065 > 5 14 S 0.00000000000000 0.00000000000000 0.74509302699022 32.065 > 6 15 S 0.00000000000000 0.50000000000000 0.99509302699022 32.065 > 7 16 S 0.00000000000000 0.50000000000000 0.50490697300978 32.065 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.989618939999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.989618939999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.895915150000000 Atomic positions (fractional): *1 Er 0.16666666666667 0.00000000000000 0.25000000000000 167.259 > 1 2 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 1 3 Er 0.83333333333333 0.00000000000000 0.25000000000000 167.259 > 1 4 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 1 5 Er 0.50000000000000 0.33333333333333 0.25000000000000 167.259 > 1 6 Er 0.83333333333333 0.33333333333333 0.25000000000000 167.259 > 1 7 Er 0.16666666666667 0.66666666666667 0.25000000000000 167.259 > 1 8 Er 0.50000000000000 0.66666666666667 0.25000000000000 167.259 > 1 9 Er 0.83333333333333 0.66666666666667 0.25000000000000 167.259 > 1 10 Er 0.16666666666667 0.16666666666667 0.00000000000000 167.259 > 2 11 Er 0.50000000000000 0.16666666666667 0.00000000000000 167.259 > 2 12 Er 0.83333333333333 0.16666666666667 0.00000000000000 167.259 > 2 13 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 2 14 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 2 15 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 2 16 Er 0.16666666666667 0.83333333333333 0.00000000000000 167.259 > 2 17 Er 0.50000000000000 0.83333333333333 0.00000000000000 167.259 > 2 18 Er 0.83333333333333 0.83333333333333 0.00000000000000 167.259 > 2 19 Er 0.00000000000000 0.16666666666667 0.75000000000000 167.259 > 1 20 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 1 21 Er 0.66666666666667 0.16666666666667 0.75000000000000 167.259 > 1 22 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 1 23 Er 0.33333333333333 0.50000000000000 0.75000000000000 167.259 > 1 24 Er 0.66666666666667 0.50000000000000 0.75000000000000 167.259 > 1 25 Er 0.00000000000000 0.83333333333333 0.75000000000000 167.259 > 1 26 Er 0.33333333333333 0.83333333333333 0.75000000000000 167.259 > 1 27 Er 0.66666666666667 0.83333333333333 0.75000000000000 167.259 > 1 28 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 2 29 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 2 30 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 2 31 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 2 32 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 2 33 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 2 34 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 2 35 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 2 36 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 2 *37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 3 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 3 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 3 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 3 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 3 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 3 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 3 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 3 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 4 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 4 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 4 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 4 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 4 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 4 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 4 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 4 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 4 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 3 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 3 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 3 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 3 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 3 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 3 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 3 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 3 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 4 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 4 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 4 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 4 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 4 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 4 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 4 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 4 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 4 *73 S 0.00000000000000 0.00000000000000 0.25490697300978 32.065 > 5 74 S 0.33333333333333 0.00000000000000 0.25490697300978 32.065 > 5 75 S 0.66666666666667 0.00000000000000 0.25490697300978 32.065 > 5 76 S 0.00000000000000 0.33333333333333 0.25490697300978 32.065 > 5 77 S 0.33333333333333 0.33333333333333 0.25490697300978 32.065 > 5 78 S 0.66666666666667 0.33333333333333 0.25490697300978 32.065 > 5 79 S 0.00000000000000 0.66666666666667 0.25490697300978 32.065 > 5 80 S 0.33333333333333 0.66666666666667 0.25490697300978 32.065 > 5 81 S 0.66666666666667 0.66666666666667 0.25490697300978 32.065 > 5 82 S 0.16666666666667 0.16666666666667 0.24509302699022 32.065 > 6 83 S 0.50000000000000 0.16666666666667 0.24509302699022 32.065 > 6 84 S 0.83333333333333 0.16666666666667 0.24509302699022 32.065 > 6 85 S 0.16666666666667 0.50000000000000 0.24509302699022 32.065 > 6 86 S 0.50000000000000 0.50000000000000 0.24509302699022 32.065 > 6 87 S 0.83333333333333 0.50000000000000 0.24509302699022 32.065 > 6 88 S 0.16666666666667 0.83333333333333 0.24509302699022 32.065 > 6 89 S 0.50000000000000 0.83333333333333 0.24509302699022 32.065 > 6 90 S 0.83333333333333 0.83333333333333 0.24509302699022 32.065 > 6 91 S 0.16666666666667 0.00000000000000 0.49509302699022 32.065 > 7 92 S 0.50000000000000 0.00000000000000 0.49509302699022 32.065 > 7 93 S 0.83333333333333 0.00000000000000 0.49509302699022 32.065 > 7 94 S 0.16666666666667 0.33333333333333 0.49509302699022 32.065 > 7 95 S 0.50000000000000 0.33333333333333 0.49509302699022 32.065 > 7 96 S 0.83333333333333 0.33333333333333 0.49509302699022 32.065 > 7 97 S 0.16666666666667 0.66666666666667 0.49509302699022 32.065 > 7 98 S 0.50000000000000 0.66666666666667 0.49509302699022 32.065 > 7 99 S 0.83333333333333 0.66666666666667 0.49509302699022 32.065 > 7 100 S 0.16666666666667 0.00000000000000 0.00490697300978 32.065 > 8 101 S 0.50000000000000 0.00000000000000 0.00490697300978 32.065 > 8 102 S 0.83333333333333 0.00000000000000 0.00490697300978 32.065 > 8 103 S 0.16666666666667 0.33333333333333 0.00490697300978 32.065 > 8 104 S 0.50000000000000 0.33333333333333 0.00490697300978 32.065 > 8 105 S 0.83333333333333 0.33333333333333 0.00490697300978 32.065 > 8 106 S 0.16666666666667 0.66666666666667 0.00490697300978 32.065 > 8 107 S 0.50000000000000 0.66666666666667 0.00490697300978 32.065 > 8 108 S 0.83333333333333 0.66666666666667 0.00490697300978 32.065 > 8 109 S 0.16666666666667 0.16666666666667 0.75490697300978 32.065 > 5 110 S 0.50000000000000 0.16666666666667 0.75490697300978 32.065 > 5 111 S 0.83333333333333 0.16666666666667 0.75490697300978 32.065 > 5 112 S 0.16666666666667 0.50000000000000 0.75490697300978 32.065 > 5 113 S 0.50000000000000 0.50000000000000 0.75490697300978 32.065 > 5 114 S 0.83333333333333 0.50000000000000 0.75490697300978 32.065 > 5 115 S 0.16666666666667 0.83333333333333 0.75490697300978 32.065 > 5 116 S 0.50000000000000 0.83333333333333 0.75490697300978 32.065 > 5 117 S 0.83333333333333 0.83333333333333 0.75490697300978 32.065 > 5 118 S 0.00000000000000 0.00000000000000 0.74509302699022 32.065 > 6 119 S 0.33333333333333 0.00000000000000 0.74509302699022 32.065 > 6 120 S 0.66666666666667 0.00000000000000 0.74509302699022 32.065 > 6 121 S 0.00000000000000 0.33333333333333 0.74509302699022 32.065 > 6 122 S 0.33333333333333 0.33333333333333 0.74509302699022 32.065 > 6 123 S 0.66666666666667 0.33333333333333 0.74509302699022 32.065 > 6 124 S 0.00000000000000 0.66666666666667 0.74509302699022 32.065 > 6 125 S 0.33333333333333 0.66666666666667 0.74509302699022 32.065 > 6 126 S 0.66666666666667 0.66666666666667 0.74509302699022 32.065 > 6 127 S 0.00000000000000 0.16666666666667 0.99509302699022 32.065 > 7 128 S 0.33333333333333 0.16666666666667 0.99509302699022 32.065 > 7 129 S 0.66666666666667 0.16666666666667 0.99509302699022 32.065 > 7 130 S 0.00000000000000 0.50000000000000 0.99509302699022 32.065 > 7 131 S 0.33333333333333 0.50000000000000 0.99509302699022 32.065 > 7 132 S 0.66666666666667 0.50000000000000 0.99509302699022 32.065 > 7 133 S 0.00000000000000 0.83333333333333 0.99509302699022 32.065 > 7 134 S 0.33333333333333 0.83333333333333 0.99509302699022 32.065 > 7 135 S 0.66666666666667 0.83333333333333 0.99509302699022 32.065 > 7 136 S 0.00000000000000 0.16666666666667 0.50490697300978 32.065 > 8 137 S 0.33333333333333 0.16666666666667 0.50490697300978 32.065 > 8 138 S 0.66666666666667 0.16666666666667 0.50490697300978 32.065 > 8 139 S 0.00000000000000 0.50000000000000 0.50490697300978 32.065 > 8 140 S 0.33333333333333 0.50000000000000 0.50490697300978 32.065 > 8 141 S 0.66666666666667 0.50000000000000 0.50490697300978 32.065 > 8 142 S 0.00000000000000 0.83333333333333 0.50490697300978 32.065 > 8 143 S 0.33333333333333 0.83333333333333 0.50490697300978 32.065 > 8 144 S 0.66666666666667 0.83333333333333 0.50490697300978 32.065 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5838120 0.0000000 0.0000000 0.0000000 6.5838120 0.0000000 0.0000000 0.0000000 6.1598383 -------------------------- Born effective charges -------------------------- 1 Er 4.3255228 0.0000000 0.0000000 0.0000000 4.3255228 0.0000000 0.0000000 0.0000000 3.6098613 2 Er 4.3255228 0.0000000 0.0000000 0.0000000 4.3255228 0.0000000 0.0000000 0.0000000 3.6098613 3 Li 1.1755544 0.0000000 0.0000000 0.0000000 1.1755544 0.0000000 0.0000000 0.0000000 1.2923735 4 Li 1.1755544 0.0000000 0.0000000 0.0000000 1.1755544 0.0000000 0.0000000 0.0000000 1.2923735 5 S -3.7655339 0.0000000 0.0000000 0.0000000 -1.7355433 0.0000000 0.0000000 0.0000000 -2.4511174 6 S -1.7355433 0.0000000 0.0000000 0.0000000 -3.7655339 0.0000000 0.0000000 0.0000000 -2.4511174 7 S -3.7655339 0.0000000 0.0000000 0.0000000 -1.7355433 0.0000000 0.0000000 0.0000000 -2.4511174 8 S -1.7355433 0.0000000 0.0000000 0.0000000 -3.7655339 0.0000000 0.0000000 0.0000000 -2.4511174 ---------------------------------------------------------------------------- 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): 0.006 Solver_block: 80 / 80 - Time: 0.268 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.277 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:26:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:53]------------------------- Compiled with OpenMP support (max 48 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 -2.664936490000000 2.664936490000000 5.447957575000000 b 2.664936490000000 -2.664936490000000 5.447957575000000 c 2.664936490000000 2.664936490000000 -5.447957575000000 Atomic positions (fractional): 1 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 2 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 S 0.25490697300978 0.25490697300978 0.00000000000000 32.065 6 S 0.74509302699022 0.74509302699022 0.00000000000000 32.065 7 S 0.49509302699022 0.99509302699022 0.50000000000000 32.065 8 S 0.00490697300978 0.50490697300978 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.989618939999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.989618939999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.895915150000000 Atomic positions (fractional): 1 Er 0.16666666666667 0.00000000000000 0.25000000000000 167.259 > 1 2 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 1 3 Er 0.83333333333333 0.00000000000000 0.25000000000000 167.259 > 1 4 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 1 5 Er 0.50000000000000 0.33333333333333 0.25000000000000 167.259 > 1 6 Er 0.83333333333333 0.33333333333333 0.25000000000000 167.259 > 1 7 Er 0.16666666666667 0.66666666666667 0.25000000000000 167.259 > 1 8 Er 0.50000000000000 0.66666666666667 0.25000000000000 167.259 > 1 9 Er 0.83333333333333 0.66666666666667 0.25000000000000 167.259 > 1 10 Er 0.16666666666667 0.16666666666667 0.00000000000000 167.259 > 10 11 Er 0.50000000000000 0.16666666666667 0.00000000000000 167.259 > 10 12 Er 0.83333333333333 0.16666666666667 0.00000000000000 167.259 > 10 13 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 10 14 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 10 15 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 10 16 Er 0.16666666666667 0.83333333333333 0.00000000000000 167.259 > 10 17 Er 0.50000000000000 0.83333333333333 0.00000000000000 167.259 > 10 18 Er 0.83333333333333 0.83333333333333 0.00000000000000 167.259 > 10 19 Er 0.00000000000000 0.16666666666667 0.75000000000000 167.259 > 1 20 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 1 21 Er 0.66666666666667 0.16666666666667 0.75000000000000 167.259 > 1 22 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 1 23 Er 0.33333333333333 0.50000000000000 0.75000000000000 167.259 > 1 24 Er 0.66666666666667 0.50000000000000 0.75000000000000 167.259 > 1 25 Er 0.00000000000000 0.83333333333333 0.75000000000000 167.259 > 1 26 Er 0.33333333333333 0.83333333333333 0.75000000000000 167.259 > 1 27 Er 0.66666666666667 0.83333333333333 0.75000000000000 167.259 > 1 28 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 10 29 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 10 30 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 10 31 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 10 32 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 10 33 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 10 34 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 10 35 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 10 36 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 10 37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 37 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 37 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 37 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 37 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 37 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 37 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 37 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 37 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 37 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 46 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 46 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 46 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 46 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 46 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 46 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 46 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 46 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 46 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 37 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 37 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 37 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 37 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 37 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 37 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 37 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 37 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 37 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 46 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 46 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 46 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 46 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 46 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 46 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 46 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 46 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 46 73 S 0.00000000000000 0.00000000000000 0.25490697300978 32.065 > 73 74 S 0.33333333333333 0.00000000000000 0.25490697300978 32.065 > 73 75 S 0.66666666666667 0.00000000000000 0.25490697300978 32.065 > 73 76 S 0.00000000000000 0.33333333333333 0.25490697300978 32.065 > 73 77 S 0.33333333333333 0.33333333333333 0.25490697300978 32.065 > 73 78 S 0.66666666666667 0.33333333333333 0.25490697300978 32.065 > 73 79 S 0.00000000000000 0.66666666666667 0.25490697300978 32.065 > 73 80 S 0.33333333333333 0.66666666666667 0.25490697300978 32.065 > 73 81 S 0.66666666666667 0.66666666666667 0.25490697300978 32.065 > 73 82 S 0.16666666666667 0.16666666666667 0.24509302699022 32.065 > 82 83 S 0.50000000000000 0.16666666666667 0.24509302699022 32.065 > 82 84 S 0.83333333333333 0.16666666666667 0.24509302699022 32.065 > 82 85 S 0.16666666666667 0.50000000000000 0.24509302699022 32.065 > 82 86 S 0.50000000000000 0.50000000000000 0.24509302699022 32.065 > 82 87 S 0.83333333333333 0.50000000000000 0.24509302699022 32.065 > 82 88 S 0.16666666666667 0.83333333333333 0.24509302699022 32.065 > 82 89 S 0.50000000000000 0.83333333333333 0.24509302699022 32.065 > 82 90 S 0.83333333333333 0.83333333333333 0.24509302699022 32.065 > 82 91 S 0.16666666666667 0.00000000000000 0.49509302699022 32.065 > 91 92 S 0.50000000000000 0.00000000000000 0.49509302699022 32.065 > 91 93 S 0.83333333333333 0.00000000000000 0.49509302699022 32.065 > 91 94 S 0.16666666666667 0.33333333333333 0.49509302699022 32.065 > 91 95 S 0.50000000000000 0.33333333333333 0.49509302699022 32.065 > 91 96 S 0.83333333333333 0.33333333333333 0.49509302699022 32.065 > 91 97 S 0.16666666666667 0.66666666666667 0.49509302699022 32.065 > 91 98 S 0.50000000000000 0.66666666666667 0.49509302699022 32.065 > 91 99 S 0.83333333333333 0.66666666666667 0.49509302699022 32.065 > 91 100 S 0.16666666666667 0.00000000000000 0.00490697300978 32.065 > 100 101 S 0.50000000000000 0.00000000000000 0.00490697300978 32.065 > 100 102 S 0.83333333333333 0.00000000000000 0.00490697300978 32.065 > 100 103 S 0.16666666666667 0.33333333333333 0.00490697300978 32.065 > 100 104 S 0.50000000000000 0.33333333333333 0.00490697300978 32.065 > 100 105 S 0.83333333333333 0.33333333333333 0.00490697300978 32.065 > 100 106 S 0.16666666666667 0.66666666666667 0.00490697300978 32.065 > 100 107 S 0.50000000000000 0.66666666666667 0.00490697300978 32.065 > 100 108 S 0.83333333333333 0.66666666666667 0.00490697300978 32.065 > 100 109 S 0.16666666666667 0.16666666666667 0.75490697300978 32.065 > 73 110 S 0.50000000000000 0.16666666666667 0.75490697300978 32.065 > 73 111 S 0.83333333333333 0.16666666666667 0.75490697300978 32.065 > 73 112 S 0.16666666666667 0.50000000000000 0.75490697300978 32.065 > 73 113 S 0.50000000000000 0.50000000000000 0.75490697300978 32.065 > 73 114 S 0.83333333333333 0.50000000000000 0.75490697300978 32.065 > 73 115 S 0.16666666666667 0.83333333333333 0.75490697300978 32.065 > 73 116 S 0.50000000000000 0.83333333333333 0.75490697300978 32.065 > 73 117 S 0.83333333333333 0.83333333333333 0.75490697300978 32.065 > 73 118 S 0.00000000000000 0.00000000000000 0.74509302699022 32.065 > 82 119 S 0.33333333333333 0.00000000000000 0.74509302699022 32.065 > 82 120 S 0.66666666666667 0.00000000000000 0.74509302699022 32.065 > 82 121 S 0.00000000000000 0.33333333333333 0.74509302699022 32.065 > 82 122 S 0.33333333333333 0.33333333333333 0.74509302699022 32.065 > 82 123 S 0.66666666666667 0.33333333333333 0.74509302699022 32.065 > 82 124 S 0.00000000000000 0.66666666666667 0.74509302699022 32.065 > 82 125 S 0.33333333333333 0.66666666666667 0.74509302699022 32.065 > 82 126 S 0.66666666666667 0.66666666666667 0.74509302699022 32.065 > 82 127 S 0.00000000000000 0.16666666666667 0.99509302699022 32.065 > 91 128 S 0.33333333333333 0.16666666666667 0.99509302699022 32.065 > 91 129 S 0.66666666666667 0.16666666666667 0.99509302699022 32.065 > 91 130 S 0.00000000000000 0.50000000000000 0.99509302699022 32.065 > 91 131 S 0.33333333333333 0.50000000000000 0.99509302699022 32.065 > 91 132 S 0.66666666666667 0.50000000000000 0.99509302699022 32.065 > 91 133 S 0.00000000000000 0.83333333333333 0.99509302699022 32.065 > 91 134 S 0.33333333333333 0.83333333333333 0.99509302699022 32.065 > 91 135 S 0.66666666666667 0.83333333333333 0.99509302699022 32.065 > 91 136 S 0.00000000000000 0.16666666666667 0.50490697300978 32.065 > 100 137 S 0.33333333333333 0.16666666666667 0.50490697300978 32.065 > 100 138 S 0.66666666666667 0.16666666666667 0.50490697300978 32.065 > 100 139 S 0.00000000000000 0.50000000000000 0.50490697300978 32.065 > 100 140 S 0.33333333333333 0.50000000000000 0.50490697300978 32.065 > 100 141 S 0.66666666666667 0.50000000000000 0.50490697300978 32.065 > 100 142 S 0.00000000000000 0.83333333333333 0.50490697300978 32.065 > 100 143 S 0.33333333333333 0.83333333333333 0.50490697300978 32.065 > 100 144 S 0.66666666666667 0.83333333333333 0.50490697300978 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5838120 0.0000000 0.0000000 0.0000000 6.5838120 0.0000000 0.0000000 0.0000000 6.1598383 -------------------------- Born effective charges -------------------------- 1 Er 4.3255228 0.0000000 0.0000000 0.0000000 4.3255228 0.0000000 0.0000000 0.0000000 3.6098613 2 Er 4.3255228 0.0000000 0.0000000 0.0000000 4.3255228 0.0000000 0.0000000 0.0000000 3.6098613 3 Li 1.1755544 0.0000000 0.0000000 0.0000000 1.1755544 0.0000000 0.0000000 0.0000000 1.2923735 4 Li 1.1755544 0.0000000 0.0000000 0.0000000 1.1755544 0.0000000 0.0000000 0.0000000 1.2923735 5 S -3.7655339 0.0000000 0.0000000 0.0000000 -1.7355433 0.0000000 0.0000000 0.0000000 -2.4511174 6 S -1.7355433 0.0000000 0.0000000 0.0000000 -3.7655339 0.0000000 0.0000000 0.0000000 -2.4511174 7 S -3.7655339 0.0000000 0.0000000 0.0000000 -1.7355433 0.0000000 0.0000000 0.0000000 -2.4511174 8 S -1.7355433 0.0000000 0.0000000 0.0000000 -3.7655339 0.0000000 0.0000000 0.0000000 -2.4511174 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (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 09:27:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:00]------------------------- Compiled with OpenMP support (max 48 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 -2.664936490000000 2.664936490000000 5.447957575000000 b 2.664936490000000 -2.664936490000000 5.447957575000000 c 2.664936490000000 2.664936490000000 -5.447957575000000 Atomic positions (fractional): 1 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 2 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 S 0.25490697300978 0.25490697300978 0.00000000000000 32.065 6 S 0.74509302699022 0.74509302699022 0.00000000000000 32.065 7 S 0.49509302699022 0.99509302699022 0.50000000000000 32.065 8 S 0.00490697300978 0.50490697300978 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.989618939999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.989618939999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.895915150000000 Atomic positions (fractional): 1 Er 0.16666666666667 0.00000000000000 0.25000000000000 167.259 > 1 2 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 1 3 Er 0.83333333333333 0.00000000000000 0.25000000000000 167.259 > 1 4 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 1 5 Er 0.50000000000000 0.33333333333333 0.25000000000000 167.259 > 1 6 Er 0.83333333333333 0.33333333333333 0.25000000000000 167.259 > 1 7 Er 0.16666666666667 0.66666666666667 0.25000000000000 167.259 > 1 8 Er 0.50000000000000 0.66666666666667 0.25000000000000 167.259 > 1 9 Er 0.83333333333333 0.66666666666667 0.25000000000000 167.259 > 1 10 Er 0.16666666666667 0.16666666666667 0.00000000000000 167.259 > 10 11 Er 0.50000000000000 0.16666666666667 0.00000000000000 167.259 > 10 12 Er 0.83333333333333 0.16666666666667 0.00000000000000 167.259 > 10 13 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 10 14 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 10 15 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 10 16 Er 0.16666666666667 0.83333333333333 0.00000000000000 167.259 > 10 17 Er 0.50000000000000 0.83333333333333 0.00000000000000 167.259 > 10 18 Er 0.83333333333333 0.83333333333333 0.00000000000000 167.259 > 10 19 Er 0.00000000000000 0.16666666666667 0.75000000000000 167.259 > 1 20 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 1 21 Er 0.66666666666667 0.16666666666667 0.75000000000000 167.259 > 1 22 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 1 23 Er 0.33333333333333 0.50000000000000 0.75000000000000 167.259 > 1 24 Er 0.66666666666667 0.50000000000000 0.75000000000000 167.259 > 1 25 Er 0.00000000000000 0.83333333333333 0.75000000000000 167.259 > 1 26 Er 0.33333333333333 0.83333333333333 0.75000000000000 167.259 > 1 27 Er 0.66666666666667 0.83333333333333 0.75000000000000 167.259 > 1 28 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 10 29 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 10 30 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 10 31 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 10 32 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 10 33 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 10 34 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 10 35 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 10 36 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 10 37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 37 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 37 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 37 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 37 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 37 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 37 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 37 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 37 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 37 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 46 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 46 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 46 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 46 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 46 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 46 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 46 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 46 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 46 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 37 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 37 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 37 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 37 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 37 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 37 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 37 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 37 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 37 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 46 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 46 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 46 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 46 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 46 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 46 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 46 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 46 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 46 73 S 0.00000000000000 0.00000000000000 0.25490697300978 32.065 > 73 74 S 0.33333333333333 0.00000000000000 0.25490697300978 32.065 > 73 75 S 0.66666666666667 0.00000000000000 0.25490697300978 32.065 > 73 76 S 0.00000000000000 0.33333333333333 0.25490697300978 32.065 > 73 77 S 0.33333333333333 0.33333333333333 0.25490697300978 32.065 > 73 78 S 0.66666666666667 0.33333333333333 0.25490697300978 32.065 > 73 79 S 0.00000000000000 0.66666666666667 0.25490697300978 32.065 > 73 80 S 0.33333333333333 0.66666666666667 0.25490697300978 32.065 > 73 81 S 0.66666666666667 0.66666666666667 0.25490697300978 32.065 > 73 82 S 0.16666666666667 0.16666666666667 0.24509302699022 32.065 > 82 83 S 0.50000000000000 0.16666666666667 0.24509302699022 32.065 > 82 84 S 0.83333333333333 0.16666666666667 0.24509302699022 32.065 > 82 85 S 0.16666666666667 0.50000000000000 0.24509302699022 32.065 > 82 86 S 0.50000000000000 0.50000000000000 0.24509302699022 32.065 > 82 87 S 0.83333333333333 0.50000000000000 0.24509302699022 32.065 > 82 88 S 0.16666666666667 0.83333333333333 0.24509302699022 32.065 > 82 89 S 0.50000000000000 0.83333333333333 0.24509302699022 32.065 > 82 90 S 0.83333333333333 0.83333333333333 0.24509302699022 32.065 > 82 91 S 0.16666666666667 0.00000000000000 0.49509302699022 32.065 > 91 92 S 0.50000000000000 0.00000000000000 0.49509302699022 32.065 > 91 93 S 0.83333333333333 0.00000000000000 0.49509302699022 32.065 > 91 94 S 0.16666666666667 0.33333333333333 0.49509302699022 32.065 > 91 95 S 0.50000000000000 0.33333333333333 0.49509302699022 32.065 > 91 96 S 0.83333333333333 0.33333333333333 0.49509302699022 32.065 > 91 97 S 0.16666666666667 0.66666666666667 0.49509302699022 32.065 > 91 98 S 0.50000000000000 0.66666666666667 0.49509302699022 32.065 > 91 99 S 0.83333333333333 0.66666666666667 0.49509302699022 32.065 > 91 100 S 0.16666666666667 0.00000000000000 0.00490697300978 32.065 > 100 101 S 0.50000000000000 0.00000000000000 0.00490697300978 32.065 > 100 102 S 0.83333333333333 0.00000000000000 0.00490697300978 32.065 > 100 103 S 0.16666666666667 0.33333333333333 0.00490697300978 32.065 > 100 104 S 0.50000000000000 0.33333333333333 0.00490697300978 32.065 > 100 105 S 0.83333333333333 0.33333333333333 0.00490697300978 32.065 > 100 106 S 0.16666666666667 0.66666666666667 0.00490697300978 32.065 > 100 107 S 0.50000000000000 0.66666666666667 0.00490697300978 32.065 > 100 108 S 0.83333333333333 0.66666666666667 0.00490697300978 32.065 > 100 109 S 0.16666666666667 0.16666666666667 0.75490697300978 32.065 > 73 110 S 0.50000000000000 0.16666666666667 0.75490697300978 32.065 > 73 111 S 0.83333333333333 0.16666666666667 0.75490697300978 32.065 > 73 112 S 0.16666666666667 0.50000000000000 0.75490697300978 32.065 > 73 113 S 0.50000000000000 0.50000000000000 0.75490697300978 32.065 > 73 114 S 0.83333333333333 0.50000000000000 0.75490697300978 32.065 > 73 115 S 0.16666666666667 0.83333333333333 0.75490697300978 32.065 > 73 116 S 0.50000000000000 0.83333333333333 0.75490697300978 32.065 > 73 117 S 0.83333333333333 0.83333333333333 0.75490697300978 32.065 > 73 118 S 0.00000000000000 0.00000000000000 0.74509302699022 32.065 > 82 119 S 0.33333333333333 0.00000000000000 0.74509302699022 32.065 > 82 120 S 0.66666666666667 0.00000000000000 0.74509302699022 32.065 > 82 121 S 0.00000000000000 0.33333333333333 0.74509302699022 32.065 > 82 122 S 0.33333333333333 0.33333333333333 0.74509302699022 32.065 > 82 123 S 0.66666666666667 0.33333333333333 0.74509302699022 32.065 > 82 124 S 0.00000000000000 0.66666666666667 0.74509302699022 32.065 > 82 125 S 0.33333333333333 0.66666666666667 0.74509302699022 32.065 > 82 126 S 0.66666666666667 0.66666666666667 0.74509302699022 32.065 > 82 127 S 0.00000000000000 0.16666666666667 0.99509302699022 32.065 > 91 128 S 0.33333333333333 0.16666666666667 0.99509302699022 32.065 > 91 129 S 0.66666666666667 0.16666666666667 0.99509302699022 32.065 > 91 130 S 0.00000000000000 0.50000000000000 0.99509302699022 32.065 > 91 131 S 0.33333333333333 0.50000000000000 0.99509302699022 32.065 > 91 132 S 0.66666666666667 0.50000000000000 0.99509302699022 32.065 > 91 133 S 0.00000000000000 0.83333333333333 0.99509302699022 32.065 > 91 134 S 0.33333333333333 0.83333333333333 0.99509302699022 32.065 > 91 135 S 0.66666666666667 0.83333333333333 0.99509302699022 32.065 > 91 136 S 0.00000000000000 0.16666666666667 0.50490697300978 32.065 > 100 137 S 0.33333333333333 0.16666666666667 0.50490697300978 32.065 > 100 138 S 0.66666666666667 0.16666666666667 0.50490697300978 32.065 > 100 139 S 0.00000000000000 0.50000000000000 0.50490697300978 32.065 > 100 140 S 0.33333333333333 0.50000000000000 0.50490697300978 32.065 > 100 141 S 0.66666666666667 0.50000000000000 0.50490697300978 32.065 > 100 142 S 0.00000000000000 0.83333333333333 0.50490697300978 32.065 > 100 143 S 0.33333333333333 0.83333333333333 0.50490697300978 32.065 > 100 144 S 0.66666666666667 0.83333333333333 0.50490697300978 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5838120 0.0000000 0.0000000 0.0000000 6.5838120 0.0000000 0.0000000 0.0000000 6.1598383 -------------------------- Born effective charges -------------------------- 1 Er 4.3255228 0.0000000 0.0000000 0.0000000 4.3255228 0.0000000 0.0000000 0.0000000 3.6098613 2 Er 4.3255228 0.0000000 0.0000000 0.0000000 4.3255228 0.0000000 0.0000000 0.0000000 3.6098613 3 Li 1.1755544 0.0000000 0.0000000 0.0000000 1.1755544 0.0000000 0.0000000 0.0000000 1.2923735 4 Li 1.1755544 0.0000000 0.0000000 0.0000000 1.1755544 0.0000000 0.0000000 0.0000000 1.2923735 5 S -3.7655339 0.0000000 0.0000000 0.0000000 -1.7355433 0.0000000 0.0000000 0.0000000 -2.4511174 6 S -1.7355433 0.0000000 0.0000000 0.0000000 -3.7655339 0.0000000 0.0000000 0.0000000 -2.4511174 7 S -3.7655339 0.0000000 0.0000000 0.0000000 -1.7355433 0.0000000 0.0000000 0.0000000 -2.4511174 8 S -1.7355433 0.0000000 0.0000000 0.0000000 -3.7655339 0.0000000 0.0000000 0.0000000 -2.4511174 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 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 2.315 ( -0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 3.404 ( -0.000 0.000 0.000) 0.000 3.404 ( -0.000 0.000 -0.000) 0.000 3.527 ( 0.000 0.000 0.000) 0.000 3.850 ( -0.000 0.000 0.000) 0.000 3.850 ( -0.000 0.000 -0.000) 0.000 4.424 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 5.817 ( 0.000 0.000 0.000) 0.000 6.312 ( -0.000 0.000 -0.000) 0.000 6.312 ( -0.000 0.000 0.000) 0.000 6.402 ( -0.000 0.000 0.000) 0.000 6.402 ( -0.000 0.000 0.000) 0.000 7.303 ( 0.000 0.000 0.000) 0.000 7.383 ( -0.000 0.000 0.000) 0.000 7.894 ( -0.000 0.000 0.000) 0.000 8.213 ( -0.000 0.000 0.000) 0.000 8.213 ( 0.000 0.000 0.000) 0.000 8.750 ( -0.000 0.000 0.000) 0.000 8.750 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 16.579 16.579 0.000) 23.446 1.005 ( 22.885 22.885 0.000) 32.364 1.478 ( 32.652 32.652 0.000) 46.177 2.465 ( 6.854 6.854 0.000) 9.693 2.575 ( 10.984 10.984 0.000) 15.533 3.250 ( -3.795 -3.795 -0.000) 5.367 3.738 ( 5.419 5.419 0.000) 7.664 3.886 ( 1.406 1.406 0.000) 1.989 4.162 ( 13.336 13.336 0.000) 18.860 4.201 ( 6.290 6.290 0.000) 8.896 4.480 ( 2.130 2.130 0.000) 3.013 4.572 ( 2.574 2.574 0.000) 3.640 5.821 ( 0.837 0.837 0.000) 1.184 6.396 ( 4.559 4.559 0.000) 6.448 6.543 ( 6.527 6.527 0.000) 9.230 6.662 ( 11.829 11.829 0.000) 16.729 6.747 ( -1.843 -1.843 -0.000) 2.607 7.189 ( -3.910 -3.910 -0.000) 5.529 7.502 ( 5.325 5.325 0.000) 7.531 7.849 ( -1.732 -1.732 -0.000) 2.450 8.242 ( 1.598 1.598 0.000) 2.260 8.746 ( -0.238 -0.238 -0.000) 0.337 9.031 ( 11.692 11.692 0.000) 16.535 11.289 ( -4.114 -4.114 -0.000) 5.818 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 13.745 13.745 0.000) 19.438 1.861 ( 17.441 17.441 0.000) 24.666 2.629 ( 21.961 21.961 0.000) 31.058 2.835 ( 10.071 10.071 0.000) 14.243 3.080 ( 11.784 11.784 0.000) 16.666 3.132 ( -1.595 -1.595 -0.000) 2.255 3.848 ( -0.509 -0.509 -0.000) 0.720 3.904 ( -1.626 -1.626 -0.000) 2.300 4.565 ( 2.099 2.099 0.000) 2.969 4.588 ( 11.691 11.691 0.000) 16.533 4.704 ( 3.059 3.059 0.000) 4.326 4.783 ( 14.467 14.467 0.000) 20.459 5.933 ( 4.777 4.777 0.000) 6.756 6.674 ( -1.113 -1.113 -0.000) 1.573 6.710 ( 9.469 9.469 0.000) 13.391 6.895 ( 8.617 8.617 0.000) 12.186 7.098 ( 1.262 1.262 0.000) 1.785 7.316 ( 18.404 18.404 0.000) 26.028 7.775 ( 7.038 7.038 0.000) 9.954 7.806 ( 0.759 0.759 0.000) 1.073 8.371 ( 4.719 4.719 0.000) 6.673 8.723 ( -0.954 -0.954 -0.000) 1.349 9.578 ( 13.313 13.313 0.000) 18.828 11.116 ( -3.658 -3.658 -0.000) 5.174 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 9.996 9.996 0.000) 14.136 2.363 ( 5.685 5.685 0.000) 8.040 3.149 ( 2.288 2.288 0.000) 3.235 3.228 ( 7.688 7.688 0.000) 10.872 3.316 ( 11.575 11.575 0.000) 16.370 3.488 ( 7.459 7.459 0.000) 10.548 3.715 ( -6.435 -6.435 -0.000) 9.101 3.735 ( -3.677 -3.677 -0.000) 5.201 4.680 ( 3.247 3.247 0.000) 4.592 4.797 ( 1.473 1.473 0.000) 2.083 5.078 ( 10.372 10.372 0.000) 14.668 5.257 ( 7.780 7.780 0.000) 11.002 6.207 ( 7.984 7.984 0.000) 11.292 6.693 ( 2.202 2.202 0.000) 3.115 6.971 ( 1.158 1.158 0.000) 1.638 7.020 ( 0.222 0.222 0.000) 0.314 7.471 ( 12.394 12.394 0.000) 17.527 8.028 ( 9.952 9.952 0.000) 14.075 8.034 ( 4.805 4.805 0.000) 6.795 8.078 ( 16.628 16.628 0.000) 23.516 8.592 ( 4.885 4.885 0.000) 6.909 8.670 ( -1.453 -1.453 -0.000) 2.055 10.079 ( 10.453 10.453 0.000) 14.783 10.976 ( -3.651 -3.651 -0.000) 5.163 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 6.506 6.506 0.000) 9.200 2.394 ( -2.758 -2.758 -0.000) 3.901 3.213 ( 0.641 0.641 0.000) 0.906 3.308 ( -3.640 -3.640 -0.000) 5.148 3.603 ( 1.961 1.961 0.000) 2.773 3.640 ( 4.288 4.288 0.000) 6.064 3.654 ( -0.394 -0.394 -0.000) 0.557 3.687 ( 1.934 1.934 0.000) 2.735 4.796 ( 1.964 1.964 0.000) 2.778 4.833 ( 0.150 0.150 0.000) 0.211 5.382 ( 4.142 4.142 0.000) 5.858 5.439 ( 1.306 1.306 0.000) 1.847 6.558 ( 8.281 8.281 0.000) 11.711 6.838 ( 4.100 4.100 0.000) 5.799 6.856 ( -5.579 -5.579 -0.000) 7.890 6.980 ( -2.293 -2.293 -0.000) 3.243 7.933 ( 8.557 8.557 0.000) 12.101 8.129 ( -0.804 -0.804 -0.000) 1.138 8.438 ( 7.340 7.340 0.000) 10.380 8.594 ( 7.319 7.319 0.000) 10.351 8.607 ( -1.766 -1.766 -0.000) 2.498 8.716 ( 0.667 0.667 0.000) 0.943 10.461 ( 8.188 8.188 0.000) 11.579 10.769 ( -6.376 -6.376 -0.000) 9.017 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -0.000 16.633 6.558) 17.879 1.138 ( -0.000 17.602 13.477) 22.168 2.191 ( -0.000 38.121 2.220) 38.185 2.388 ( -0.000 3.259 -0.843) 3.367 2.921 ( -0.000 21.878 0.851) 21.895 3.319 ( 0.000 -0.159 -3.821) 3.824 3.686 ( -0.000 11.237 0.996) 11.282 4.007 ( -0.000 11.051 -7.913) 13.591 4.215 ( -0.000 9.079 -2.207) 9.343 4.236 ( -0.000 14.283 -1.081) 14.324 4.616 ( -0.000 5.978 2.256) 6.389 4.872 ( -0.000 7.831 -2.255) 8.150 6.018 ( -0.000 2.526 11.420) 11.696 6.339 ( -0.000 1.277 -0.046) 1.278 6.446 ( -0.000 1.793 -0.036) 1.793 6.758 ( -0.000 1.002 -0.004) 1.002 6.923 ( -0.000 10.333 -1.643) 10.462 7.121 ( -0.000 2.246 -2.193) 3.139 7.581 ( -0.000 5.101 2.560) 5.707 7.851 ( 0.000 -2.907 1.356) 3.208 8.118 ( 0.000 -2.747 -2.441) 3.675 8.734 ( 0.000 -1.245 1.378) 1.857 9.268 ( -0.000 19.702 0.234) 19.703 11.029 ( 0.000 0.498 -17.173) 17.180 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 6.071 14.434 6.294) 16.877 1.638 ( 24.344 9.400 3.395) 26.315 2.600 ( 12.536 3.955 -1.560) 13.238 2.794 ( 4.598 11.237 -1.362) 12.217 3.319 ( 0.108 10.201 0.152) 10.203 3.344 ( -5.794 15.472 -1.373) 16.578 3.921 ( -1.406 5.346 -1.340) 5.688 4.083 ( -10.005 5.781 -0.928) 11.593 4.441 ( 11.765 7.963 -1.084) 14.248 4.701 ( 2.171 6.047 2.967) 7.077 4.757 ( 9.546 9.995 0.715) 13.840 4.932 ( -7.800 6.739 -3.744) 10.967 6.045 ( -1.972 5.283 5.089) 7.596 6.522 ( 9.557 1.097 0.398) 9.628 6.724 ( 17.947 4.087 0.427) 18.411 6.805 ( -0.234 5.204 -0.836) 5.276 7.017 ( 4.704 -0.221 -3.452) 5.839 7.436 ( 6.437 15.821 -1.644) 17.159 7.740 ( 6.537 2.264 2.448) 7.338 7.799 ( 1.103 0.642 -0.259) 1.302 8.185 ( 10.731 -2.781 -0.895) 11.121 8.707 ( -0.558 -0.883 0.286) 1.083 9.725 ( 5.530 16.441 1.259) 17.391 10.960 ( 0.539 -5.788 -6.153) 8.465 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 6.820 8.722 2.841) 11.430 2.245 ( 16.921 2.560 1.806) 17.209 2.959 ( 12.008 0.593 -3.458) 12.510 3.029 ( 15.265 1.714 -2.086) 15.502 3.427 ( -6.343 5.987 -0.465) 8.734 3.478 ( -1.595 0.049 -0.549) 1.688 3.860 ( -7.605 0.242 -1.650) 7.786 3.917 ( -9.480 1.509 1.161) 9.670 4.715 ( -0.453 0.973 3.616) 3.772 4.789 ( 2.188 0.829 0.875) 2.498 5.010 ( 10.263 4.366 -0.538) 11.166 5.174 ( 11.528 2.940 -0.438) 11.905 6.213 ( 6.630 5.695 2.222) 9.018 6.665 ( 4.023 0.795 -2.111) 4.612 6.901 ( 0.842 0.749 -2.064) 2.352 7.025 ( 3.250 -1.153 1.232) 3.662 7.315 ( 20.641 2.076 4.505) 21.229 7.832 ( 9.708 -0.526 -1.426) 9.827 7.934 ( 11.572 6.271 -5.140) 14.130 8.083 ( 13.449 7.330 2.364) 15.498 8.401 ( 13.099 -2.067 -0.510) 13.271 8.668 ( -1.519 -0.659 -0.134) 1.661 10.130 ( 7.198 9.098 0.765) 11.626 10.842 ( 1.225 -7.523 -1.372) 7.745 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 6.441 2.537 -0.472) 6.939 2.394 ( 0.465 -1.794 3.621) 4.068 3.218 ( 12.093 -5.690 -5.373) 14.404 3.294 ( 1.306 -3.165 -4.729) 5.838 3.384 ( -3.296 2.238 0.797) 4.063 3.406 ( 7.616 2.409 -3.534) 8.735 3.699 ( -2.631 -4.070 3.805) 6.162 3.795 ( -2.081 -2.978 2.557) 4.443 4.734 ( 4.103 -2.871 2.185) 5.464 4.780 ( 2.196 -3.426 1.883) 4.484 5.273 ( 9.451 -2.264 -0.543) 9.733 5.352 ( 6.804 -3.475 1.019) 7.708 6.511 ( 10.121 4.644 0.769) 11.162 6.744 ( 2.718 -2.975 -4.479) 6.024 6.830 ( -1.782 -4.239 -0.352) 4.612 7.003 ( -1.417 0.028 2.543) 2.912 7.720 ( 18.411 -4.341 4.745) 19.502 7.899 ( 9.418 -11.225 3.675) 15.107 8.302 ( 12.615 -0.262 -8.307) 15.107 8.449 ( 10.970 -0.177 -0.361) 10.978 8.571 ( 6.697 -2.541 -0.024) 7.163 8.620 ( -1.766 -0.627 0.076) 1.876 10.395 ( 8.438 0.296 -2.317) 8.755 10.697 ( -0.254 -6.255 3.401) 7.125 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -12.534 12.534 16.759) 24.394 1.082 ( -21.069 21.069 7.925) 30.832 1.541 ( -28.640 28.640 7.477) 41.187 2.479 ( -7.998 7.998 1.444) 11.403 2.551 ( -10.329 10.329 -2.459) 14.813 3.234 ( 3.503 -3.503 -1.822) 5.279 3.719 ( -5.922 5.922 -2.095) 8.632 3.777 ( -7.194 7.194 -9.876) 14.180 4.016 ( -9.013 9.013 -4.410) 13.488 4.157 ( -13.199 13.199 -0.392) 18.670 4.558 ( -2.788 2.788 -1.452) 4.202 4.728 ( 6.514 -6.514 7.876) 12.121 5.967 ( 4.997 -4.997 12.199) 14.098 6.388 ( -4.219 4.219 -0.701) 6.007 6.546 ( -6.645 6.645 0.159) 9.399 6.625 ( -9.428 9.428 -2.513) 13.568 6.849 ( 4.931 -4.931 8.001) 10.614 7.145 ( 2.663 -2.663 -4.374) 5.772 7.532 ( -4.320 4.320 3.395) 6.990 7.862 ( 2.457 -2.457 1.271) 3.700 8.241 ( -2.107 2.107 0.016) 2.979 8.728 ( 0.183 -0.183 -1.806) 1.824 9.041 ( -11.608 11.608 1.110) 16.453 10.958 ( -8.839 8.839 -29.110) 31.680 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -0.000 3.858 1.663) 4.201 1.835 ( -0.000 6.237 3.510) 7.157 2.483 ( -0.000 1.047 -0.350) 1.104 2.867 ( -0.000 0.996 -0.009) 0.996 3.432 ( -0.000 3.768 -1.833) 4.190 3.641 ( -0.000 6.704 -2.348) 7.103 4.105 ( -0.000 4.288 1.287) 4.477 4.343 ( -0.000 6.931 -1.267) 7.046 4.421 ( -0.000 -0.053 1.838) 1.839 4.631 ( -0.000 3.667 -1.276) 3.882 4.933 ( -0.000 2.146 1.900) 2.866 5.066 ( -0.000 3.026 -2.506) 3.929 6.391 ( -0.000 0.630 0.088) 0.636 6.431 ( -0.000 4.586 10.222) 11.204 6.505 ( -0.000 0.627 -0.163) 0.648 6.761 ( 0.000 -2.128 -9.656) 9.888 6.905 ( -0.000 2.686 -0.435) 2.721 7.596 ( -0.000 7.474 -0.188) 7.476 7.699 ( 0.000 -2.573 -0.067) 2.574 7.803 ( -0.000 0.950 1.442) 1.727 7.982 ( 0.000 -1.350 -0.769) 1.554 8.715 ( -0.000 -0.253 0.418) 0.489 9.975 ( -0.000 8.081 1.404) 8.202 10.756 ( 0.000 -2.911 -3.337) 4.428 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 20.775 -2.178 -0.506) 20.895 1.934 ( 4.594 0.682 -3.083) 5.575 2.632 ( 13.217 -1.731 -0.236) 13.332 2.850 ( 0.696 -2.401 1.396) 2.863 3.412 ( -0.107 -6.418 0.469) 6.436 3.607 ( -4.429 -3.998 -2.878) 6.624 3.957 ( -9.013 -2.460 -0.036) 9.343 4.159 ( -11.360 -3.369 0.959) 11.888 4.640 ( 14.064 -3.091 -0.730) 14.419 4.816 ( 3.755 -4.818 4.767) 7.748 4.880 ( 4.952 -4.368 0.741) 6.645 4.936 ( -4.257 -4.662 0.055) 6.313 6.262 ( -2.477 1.075 -0.272) 2.714 6.538 ( 2.922 -0.354 -0.110) 2.946 6.796 ( 14.793 -2.262 0.530) 14.975 6.873 ( 5.449 -3.019 0.451) 6.246 6.927 ( 12.498 -2.043 -1.089) 12.710 7.639 ( 4.831 -7.950 2.564) 9.650 7.730 ( 3.130 2.012 -2.839) 4.681 7.917 ( 8.428 0.156 -1.511) 8.564 8.104 ( 11.849 0.591 0.786) 11.890 8.705 ( -1.661 0.784 -0.311) 1.863 10.055 ( 4.727 -5.320 -1.806) 7.342 10.705 ( 1.358 -2.992 3.628) 4.894 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 6.938 -6.001 -6.104) 11.019 2.275 ( 17.895 -2.549 -1.994) 18.185 2.786 ( 6.721 -6.680 2.665) 9.843 2.849 ( 10.959 -10.597 -3.007) 15.538 3.247 ( 4.629 -6.258 0.734) 7.819 3.406 ( 0.330 -9.803 -2.009) 10.012 3.777 ( -3.378 -0.328 2.773) 4.383 3.876 ( -7.105 -3.576 1.833) 8.163 4.641 ( 0.303 -6.469 5.112) 8.250 4.701 ( 2.276 -5.217 2.857) 6.369 4.834 ( 13.097 -11.977 -3.140) 18.023 5.017 ( 13.395 -9.860 0.844) 16.654 6.305 ( 5.156 -2.248 -6.586) 8.661 6.593 ( 4.200 -0.662 1.344) 4.459 6.763 ( -2.036 -4.506 -0.417) 4.962 6.959 ( 9.135 -5.478 3.143) 11.105 7.261 ( 20.445 -7.604 4.755) 22.325 7.544 ( 7.917 -13.660 3.288) 16.127 7.821 ( 5.265 -2.431 -6.516) 8.723 8.070 ( 11.782 -7.288 -2.075) 14.008 8.407 ( 10.955 2.094 0.147) 11.154 8.660 ( -3.010 -1.012 0.664) 3.244 9.992 ( 9.399 -12.687 -4.869) 16.523 10.689 ( 3.948 -4.117 9.942) 11.462 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -9.897 13.347 5.049) 17.366 1.740 ( -7.570 15.316 7.767) 18.768 2.577 ( -4.641 11.609 -0.708) 12.522 2.767 ( -10.269 2.502 -1.446) 10.668 3.272 ( -9.559 -2.500 -3.741) 10.565 3.364 ( -14.493 -0.636 2.342) 14.695 3.895 ( -4.857 -3.402 -1.401) 6.093 4.060 ( -7.625 -8.041 -1.500) 11.182 4.449 ( -10.103 12.502 1.803) 16.174 4.713 ( -9.819 12.709 -0.729) 16.077 4.784 ( -7.649 -0.982 0.592) 7.735 4.837 ( -7.566 -6.147 -6.101) 11.500 6.160 ( -3.263 -3.776 6.727) 8.376 6.525 ( -1.519 6.092 -0.103) 6.279 6.723 ( -5.162 17.231 -0.805) 18.005 6.795 ( -3.973 -0.721 -0.033) 4.038 6.937 ( -0.753 11.451 -4.671) 12.391 7.419 ( -14.313 4.849 -0.159) 15.113 7.753 ( 0.509 1.701 -0.351) 1.810 7.827 ( -3.158 4.864 2.761) 6.423 8.164 ( 2.681 11.663 -1.284) 12.036 8.714 ( 0.788 -1.623 0.503) 1.873 9.760 ( -16.462 5.775 2.634) 17.643 10.808 ( -0.276 1.926 -9.910) 10.099 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -9.617 9.617 10.050) 16.910 2.006 ( -15.934 15.934 6.883) 23.561 2.484 ( -15.507 15.507 -0.943) 21.950 2.836 ( -5.986 5.986 -8.369) 11.904 3.045 ( -12.511 12.511 5.766) 18.609 3.179 ( -3.028 3.028 -0.125) 4.284 3.828 ( -0.805 0.805 -2.223) 2.497 3.862 ( -0.419 0.419 -2.006) 2.092 4.484 ( -14.753 14.753 0.962) 20.887 4.634 ( -0.836 0.836 -3.098) 3.316 4.662 ( -4.380 4.380 -2.484) 6.674 4.775 ( -13.810 13.810 -0.569) 19.538 6.095 ( -2.442 2.442 8.022) 8.734 6.599 ( -6.024 6.024 -4.012) 9.416 6.707 ( 1.172 -1.172 1.150) 2.018 6.868 ( -8.372 8.372 -2.729) 12.150 7.163 ( -14.592 14.592 -6.253) 21.563 7.219 ( -8.798 8.798 4.694) 13.299 7.777 ( 1.181 -1.181 -0.357) 1.708 7.850 ( -8.569 8.569 2.652) 12.405 8.388 ( -4.089 4.089 1.144) 5.895 8.675 ( 0.548 -0.548 -2.195) 2.328 9.629 ( -13.569 13.569 3.007) 19.423 10.822 ( -3.803 3.803 -13.535) 14.564 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 0.000 -8.977 -4.591) 10.083 1.654 ( 0.000 -10.615 -9.743) 14.409 2.439 ( 0.000 -3.010 0.807) 3.116 2.746 ( 0.000 -13.057 -0.319) 13.061 3.301 ( 0.000 -6.588 4.431) 7.940 3.381 ( 0.000 -17.651 -0.989) 17.679 3.947 ( 0.000 -10.353 -1.450) 10.454 4.137 ( 0.000 -11.882 3.462) 12.376 4.371 ( 0.000 -5.079 -1.737) 5.368 4.478 ( 0.000 -10.602 1.336) 10.685 4.811 ( 0.000 -8.843 0.156) 8.844 4.935 ( 0.000 -8.412 6.664) 10.731 6.318 ( 0.000 -5.843 -10.873) 12.344 6.368 ( 0.000 -1.399 -0.070) 1.401 6.481 ( 0.000 -1.556 0.101) 1.559 6.779 ( -0.000 -1.539 5.737) 5.940 6.850 ( -0.000 -0.053 2.985) 2.985 7.367 ( 0.000 -13.795 -0.014) 13.795 7.708 ( 0.000 -2.242 -1.572) 2.739 7.814 ( -0.000 2.456 -1.887) 3.098 8.017 ( -0.000 1.945 2.571) 3.224 8.733 ( -0.000 1.356 -1.304) 1.881 9.697 ( 0.000 -17.716 -2.340) 17.870 10.787 ( -0.000 -0.917 10.712) 10.752 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 11.657 -11.251 -10.147) 19.116 1.555 ( 20.034 -10.296 -10.628) 24.906 2.283 ( 3.959 -25.913 -3.167) 26.404 2.566 ( 15.098 -4.727 1.471) 15.889 2.939 ( 0.542 -21.466 -1.017) 21.497 3.181 ( -2.407 -2.757 2.494) 4.429 3.777 ( 4.193 -6.200 2.255) 7.817 3.868 ( -0.521 -10.143 3.876) 10.870 4.212 ( 8.354 -12.111 -0.258) 14.715 4.451 ( 14.000 -14.584 0.633) 20.226 4.625 ( 1.317 -6.862 1.818) 7.220 4.701 ( -5.598 -3.637 5.350) 8.555 6.109 ( -4.280 -0.826 -8.652) 9.688 6.462 ( 6.518 -4.274 0.598) 7.817 6.619 ( 13.646 -4.140 1.651) 14.355 6.745 ( 0.226 -2.252 0.869) 2.424 6.910 ( 4.701 -2.515 3.292) 6.266 7.126 ( 2.905 -10.199 -0.313) 10.609 7.691 ( 5.562 -5.235 -2.401) 8.007 7.826 ( -3.228 2.331 -0.715) 4.046 8.225 ( 10.627 3.006 0.317) 11.048 8.718 ( -3.268 -0.877 0.393) 3.407 9.386 ( 9.226 -17.992 -2.282) 20.348 10.721 ( 4.884 -8.872 18.794) 21.349 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 4.020 21.770 -1.180) 22.169 1.870 ( 4.984 4.368 -3.633) 7.558 2.636 ( 1.388 13.289 0.545) 13.372 2.868 ( 0.925 0.545 0.692) 1.278 3.435 ( 4.291 0.019 1.883) 4.686 3.585 ( 5.987 -4.891 0.545) 7.750 3.966 ( 1.665 -8.097 1.015) 8.329 4.167 ( 2.487 -12.008 -0.010) 12.263 4.615 ( 5.197 14.467 -1.787) 15.476 4.844 ( 2.490 7.912 -1.386) 8.409 4.898 ( 2.546 1.237 -0.261) 2.843 4.955 ( 2.859 -5.763 2.854) 7.038 6.223 ( 2.587 -3.114 -3.633) 5.439 6.539 ( 0.187 3.916 0.221) 3.927 6.798 ( 1.872 16.652 -0.285) 16.759 6.880 ( 2.549 2.653 0.415) 3.702 6.949 ( 0.045 13.779 2.883) 14.078 7.646 ( 6.590 4.642 0.102) 8.061 7.737 ( -1.152 3.348 1.687) 3.922 7.882 ( 2.125 8.229 -2.002) 8.732 8.118 ( -1.620 11.646 0.592) 11.773 8.700 ( -0.332 -1.350 -0.232) 1.409 10.025 ( 7.912 4.530 -1.447) 9.231 10.769 ( -3.122 1.275 3.169) 4.627 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( -1.125 6.495 1.861) 6.850 2.295 ( 0.058 16.808 -0.497) 16.815 2.891 ( -3.726 8.697 -1.134) 9.529 2.979 ( -2.004 14.284 3.645) 14.877 3.394 ( -6.434 -1.961 -0.518) 6.746 3.494 ( 0.892 -5.323 0.709) 5.444 3.813 ( -2.507 -4.457 -0.410) 5.130 3.935 ( -1.542 -9.447 -0.654) 9.594 4.758 ( -3.873 -1.967 -3.492) 5.574 4.789 ( -2.622 0.384 -1.482) 3.037 5.010 ( -4.205 13.041 1.321) 13.766 5.158 ( -3.610 12.520 -0.217) 13.032 6.322 ( 0.859 7.230 1.033) 7.354 6.595 ( -0.261 2.874 2.286) 3.681 6.868 ( -4.040 -0.861 -0.408) 4.151 7.019 ( -0.849 5.534 -1.624) 5.829 7.383 ( -3.717 23.679 -4.290) 24.350 7.779 ( -7.638 8.489 -4.222) 12.175 7.865 ( -0.887 10.258 7.536) 12.759 8.161 ( -0.930 13.536 1.770) 13.683 8.376 ( 0.427 12.492 -0.710) 12.519 8.664 ( 0.221 -2.104 -0.039) 2.116 10.185 ( -4.529 7.365 2.161) 8.912 10.743 ( -2.012 1.924 -3.729) 4.653 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( -6.048 6.048 4.376) 9.608 2.458 ( -1.802 1.802 -2.325) 3.450 3.014 ( -8.459 8.459 1.850) 12.105 3.022 ( -10.190 10.190 2.788) 14.678 3.350 ( -2.843 2.843 1.394) 4.255 3.438 ( -1.418 1.418 0.153) 2.011 3.739 ( 0.933 -0.933 -3.899) 4.116 3.773 ( 0.264 -0.264 -1.037) 1.102 4.694 ( -4.203 4.203 -2.654) 6.510 4.755 ( -3.168 3.168 -2.769) 5.267 5.103 ( -10.984 10.984 2.056) 15.669 5.251 ( -8.643 8.643 -0.997) 12.264 6.433 ( -6.018 6.018 7.190) 11.142 6.694 ( -3.149 3.149 -4.276) 6.174 6.722 ( -0.525 0.525 1.843) 1.987 7.064 ( -1.101 1.101 -2.775) 3.182 7.639 ( -13.965 13.965 -6.972) 20.944 7.744 ( -11.963 11.963 -5.706) 17.854 7.985 ( -9.041 9.041 11.142) 16.959 8.302 ( -9.283 9.283 2.844) 13.433 8.561 ( -3.063 3.063 -0.305) 4.342 8.614 ( 0.591 -0.591 -1.291) 1.537 10.195 ( -9.547 9.547 4.522) 14.238 10.751 ( -1.597 1.597 -7.653) 7.980 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.000 -17.655 -12.874) 21.851 0.784 ( 0.000 -15.697 -21.712) 26.792 1.275 ( 0.000 -46.445 -11.851) 47.933 2.328 ( 0.000 -2.202 1.066) 2.446 2.496 ( 0.000 -16.842 0.579) 16.852 3.363 ( -0.000 2.959 6.407) 7.057 3.483 ( 0.000 -7.443 -0.087) 7.444 3.748 ( 0.000 -15.392 11.538) 19.236 3.965 ( 0.000 -10.356 0.296) 10.360 3.972 ( 0.000 -11.490 1.390) 11.574 4.528 ( 0.000 -2.700 1.244) 2.972 4.856 ( -0.000 7.974 -4.211) 9.017 6.090 ( 0.000 11.409 -15.487) 19.236 6.317 ( 0.000 -0.751 0.195) 0.776 6.415 ( 0.000 -1.104 -0.104) 1.109 6.563 ( 0.000 -13.525 1.207) 13.578 6.953 ( -0.000 18.631 -13.839) 23.209 7.179 ( -0.000 4.126 5.827) 7.140 7.492 ( 0.000 -1.177 -6.909) 7.009 7.910 ( 0.000 2.516 -3.280) 4.134 8.165 ( -0.000 1.595 3.000) 3.397 8.758 ( 0.000 0.919 -1.712) 1.942 8.896 ( 0.000 -14.401 1.063) 14.440 10.787 ( -0.000 -30.791 41.061) 51.323 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 15.920 8.570 -10.927) 21.126 1.405 ( 12.721 27.385 -5.548) 30.702 2.261 ( 32.488 7.825 0.652) 33.423 2.568 ( 4.436 15.398 -1.046) 16.059 2.935 ( 20.910 1.325 0.424) 20.956 3.217 ( 1.581 -5.651 1.256) 6.001 3.805 ( 5.037 5.621 0.874) 7.598 3.938 ( 7.428 -3.733 3.347) 8.961 4.254 ( 10.618 8.654 5.038) 14.595 4.464 ( 14.832 14.362 0.622) 20.655 4.617 ( 3.534 0.558 -2.918) 4.617 4.756 ( 8.083 -7.399 0.760) 10.984 5.953 ( 2.805 -2.189 -7.373) 8.187 6.474 ( 3.684 9.404 0.585) 10.117 6.634 ( 4.045 14.427 0.221) 14.985 6.739 ( 0.589 -1.790 -0.850) 2.067 6.979 ( 10.123 6.219 3.253) 12.318 7.127 ( 6.053 0.847 0.355) 6.122 7.647 ( 5.838 6.007 -2.098) 8.635 7.817 ( -1.821 -1.953 -0.205) 2.678 8.235 ( -1.798 8.176 0.521) 8.388 8.725 ( -0.616 -0.702 0.350) 0.998 9.358 ( 17.666 8.268 -0.922) 19.527 11.036 ( -0.818 0.444 14.083) 14.113 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 11.823 9.048 -5.635) 15.919 2.142 ( 7.587 19.484 -2.881) 21.106 2.866 ( 9.267 12.243 5.527) 16.319 2.993 ( 1.671 12.555 2.465) 12.903 3.240 ( 11.204 -0.675 -1.365) 11.307 3.354 ( 11.322 2.176 0.210) 11.531 3.846 ( 0.268 -4.986 0.770) 5.052 3.889 ( 0.626 -8.310 -0.532) 8.350 4.649 ( 4.879 1.587 -1.911) 5.475 4.731 ( 4.162 7.503 -0.557) 8.598 4.862 ( 9.320 4.334 1.778) 10.431 5.039 ( 9.827 12.865 0.313) 16.192 6.087 ( 6.126 5.275 -3.282) 8.725 6.656 ( -0.315 2.936 0.120) 2.955 6.834 ( 5.584 3.125 4.306) 7.713 7.009 ( 3.070 6.598 -0.734) 7.314 7.231 ( 5.168 15.790 -5.315) 17.443 7.645 ( 16.004 13.391 5.915) 21.689 7.835 ( 3.832 4.931 2.352) 6.673 7.943 ( 5.974 10.147 -4.122) 12.476 8.423 ( 0.336 10.543 0.438) 10.557 8.689 ( -1.120 -1.168 0.624) 1.735 9.882 ( 13.774 9.209 -1.371) 16.626 10.972 ( -4.675 0.278 4.510) 6.502 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 7.195 7.613 -2.770) 10.835 2.427 ( -0.629 2.310 -2.131) 3.205 3.206 ( 5.395 4.263 2.835) 7.438 3.268 ( 3.561 7.969 5.554) 10.346 3.395 ( -2.700 3.320 0.737) 4.342 3.454 ( -3.680 1.307 3.944) 5.551 3.730 ( 1.432 -2.687 -3.539) 4.668 3.788 ( 2.803 -2.965 -2.018) 4.552 4.751 ( 1.297 3.196 -1.868) 3.923 4.819 ( -0.217 1.615 -0.763) 1.800 5.244 ( 4.891 9.839 -0.428) 10.995 5.367 ( 2.183 6.683 -0.533) 7.051 6.387 ( 7.006 9.218 -1.984) 11.747 6.741 ( 1.907 3.844 1.813) 4.658 6.907 ( -1.405 -0.647 2.206) 2.694 7.026 ( -2.546 -2.278 -1.254) 3.639 7.720 ( 4.612 17.019 -6.213) 18.696 8.037 ( -1.333 9.005 0.414) 9.113 8.200 ( 8.701 12.270 5.401) 15.982 8.362 ( 8.031 12.353 -0.554) 14.745 8.617 ( -0.829 6.193 1.265) 6.375 8.638 ( -1.082 -0.617 0.305) 1.282 10.294 ( 8.276 8.388 -0.866) 11.815 10.845 ( -6.837 -1.470 0.938) 7.056 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -2.373 2.373 0.019) 3.356 2.364 ( 1.091 -1.091 -3.754) 4.059 3.241 ( 0.714 -0.714 1.589) 1.883 3.287 ( 3.261 -3.261 -0.940) 4.706 3.440 ( -4.272 4.272 8.205) 10.190 3.507 ( -1.085 1.085 8.561) 8.697 3.734 ( -3.817 3.817 -5.539) 7.735 3.803 ( -0.980 0.980 -4.621) 4.825 4.812 ( -2.405 2.405 -1.322) 3.649 4.824 ( -1.728 1.728 -1.727) 2.993 5.409 ( -3.279 3.279 -0.210) 4.642 5.440 ( -1.908 1.908 -1.646) 3.161 6.701 ( -2.369 2.369 -0.068) 3.351 6.726 ( -1.010 1.010 -1.808) 2.304 6.845 ( -2.307 2.307 4.566) 5.612 6.954 ( 2.424 -2.424 -0.970) 3.563 8.023 ( -7.624 7.624 -3.661) 11.386 8.055 ( -6.427 6.427 -5.242) 10.493 8.486 ( -3.344 3.344 6.032) 7.665 8.553 ( 0.521 -0.521 0.912) 1.172 8.642 ( -2.135 2.135 0.663) 3.091 8.647 ( -2.858 2.858 1.601) 4.348 10.556 ( -4.344 4.344 2.297) 6.559 10.664 ( 0.711 -0.711 -3.203) 3.357 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -0.000 23.447 0.000) 23.447 0.515 ( -0.000 24.159 0.000) 24.159 1.171 ( -0.000 53.650 0.000) 53.650 2.338 ( -0.000 2.124 0.000) 2.124 2.501 ( -0.000 16.393 0.000) 16.393 3.438 ( 0.000 -6.031 -0.000) 6.031 3.481 ( -0.000 7.041 0.000) 7.041 3.917 ( -0.000 6.188 0.000) 6.188 3.969 ( -0.000 10.707 0.000) 10.707 4.170 ( -0.000 6.377 0.000) 6.377 4.459 ( -0.000 3.463 0.000) 3.463 4.618 ( -0.000 9.741 0.000) 9.741 5.822 ( -0.000 1.345 0.000) 1.345 6.319 ( -0.000 0.690 0.000) 0.690 6.414 ( -0.000 1.161 0.000) 1.161 6.578 ( -0.000 15.114 0.000) 15.114 6.769 ( 0.000 -1.592 -0.000) 1.592 7.238 ( 0.000 -5.207 -0.000) 5.207 7.440 ( -0.000 4.884 0.000) 4.884 7.878 ( 0.000 -1.433 -0.000) 1.433 8.194 ( 0.000 -1.772 -0.000) 1.772 8.741 ( 0.000 -0.807 -0.000) 0.807 8.908 ( -0.000 13.899 0.000) 13.899 11.340 ( 0.000 -4.622 -0.000) 4.622 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 9.652 18.846 0.000) 21.174 1.353 ( 28.746 13.869 0.000) 31.917 2.277 ( 10.285 36.463 0.000) 37.886 2.551 ( 13.424 3.380 0.000) 13.843 2.942 ( 3.094 19.931 0.000) 20.169 3.228 ( -7.095 1.395 -0.000) 7.231 3.813 ( 5.945 4.660 0.000) 7.554 3.971 ( -5.281 5.893 -0.000) 7.914 4.344 ( 8.068 5.864 0.000) 9.973 4.469 ( 14.760 15.067 0.000) 21.092 4.552 ( -0.573 4.696 0.000) 4.730 4.757 ( -7.191 12.236 0.000) 14.193 5.878 ( 0.287 4.554 0.000) 4.563 6.480 ( 10.549 3.144 0.000) 11.007 6.635 ( 14.483 4.017 0.000) 15.030 6.729 ( -2.231 1.299 -0.000) 2.582 7.010 ( 7.087 14.035 0.000) 15.723 7.132 ( -0.666 3.137 0.000) 3.207 7.626 ( 6.262 5.699 0.000) 8.467 7.816 ( -1.336 -1.296 -0.000) 1.862 8.240 ( 7.182 -1.401 0.000) 7.318 8.729 ( 0.367 -1.232 -0.000) 1.286 9.350 ( 7.909 17.531 0.000) 19.232 11.177 ( -2.331 -6.611 -0.000) 7.010 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 9.647 13.133 0.000) 16.295 2.114 ( 19.309 8.191 0.000) 20.974 2.964 ( 16.879 4.124 0.000) 17.375 2.975 ( 12.063 6.426 0.000) 13.668 3.226 ( -4.115 11.761 0.000) 12.460 3.360 ( 3.723 11.641 0.000) 12.222 3.852 ( -6.139 1.490 -0.000) 6.317 3.883 ( -9.064 -0.585 -0.000) 9.083 4.630 ( 0.766 3.507 0.000) 3.590 4.724 ( 9.340 4.109 0.000) 10.204 4.878 ( 3.271 9.078 0.000) 9.650 5.042 ( 12.596 9.871 0.000) 16.003 6.057 ( 5.774 6.604 0.000) 8.772 6.655 ( 2.511 0.242 0.000) 2.522 6.888 ( 5.821 5.815 0.000) 8.228 6.993 ( 3.917 1.787 0.000) 4.306 7.176 ( 14.060 5.527 0.000) 15.107 7.717 ( 16.289 18.042 0.000) 24.308 7.854 ( 6.040 3.081 0.000) 6.781 7.895 ( 7.943 4.803 0.000) 9.282 8.428 ( 10.502 0.691 0.000) 10.524 8.695 ( -0.842 -1.517 -0.000) 1.735 9.870 ( 9.180 13.828 0.000) 16.598 11.014 ( -0.541 -6.272 -0.000) 6.295 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 7.685 8.142 0.000) 11.196 2.406 ( 2.448 -0.678 0.000) 2.540 3.230 ( 0.589 5.686 0.000) 5.716 3.340 ( 5.667 4.113 0.000) 7.002 3.399 ( 11.587 -3.527 0.000) 12.111 3.502 ( 4.698 -5.297 0.000) 7.080 3.695 ( -5.068 2.060 -0.000) 5.471 3.754 ( -6.170 3.569 -0.000) 7.128 4.731 ( 3.704 0.983 0.000) 3.832 4.810 ( 1.499 -0.604 0.000) 1.616 5.240 ( 9.500 4.904 0.000) 10.691 5.361 ( 6.266 2.083 0.000) 6.604 6.370 ( 9.354 7.287 0.000) 11.858 6.756 ( 3.503 3.684 0.000) 5.083 6.933 ( -1.752 -4.452 -0.000) 4.784 7.011 ( -0.706 -1.178 -0.000) 1.373 7.661 ( 16.765 5.179 0.000) 17.547 8.038 ( 8.380 -4.012 0.000) 9.291 8.256 ( 9.994 9.920 0.000) 14.082 8.354 ( 14.952 9.021 0.000) 17.463 8.631 ( 7.546 -0.922 0.000) 7.602 8.640 ( -1.439 -1.254 -0.000) 1.909 10.286 ( 8.307 8.804 0.000) 12.105 10.853 ( -1.661 -7.943 -0.000) 8.115 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -3.776 -4.829 -0.000) 6.130 2.309 ( 4.829 3.776 0.000) 6.130 3.266 ( -3.630 0.500 -0.000) 3.664 3.266 ( -0.500 3.630 0.000) 3.664 3.595 ( 3.020 -4.683 0.000) 5.573 3.595 ( 4.683 -3.020 0.000) 5.573 3.683 ( 0.732 -2.198 0.000) 2.316 3.683 ( 2.198 -0.732 0.000) 2.316 4.802 ( 1.375 -3.098 -0.000) 3.390 4.802 ( 3.098 -1.375 0.000) 3.390 5.415 ( 1.179 -3.519 -0.000) 3.712 5.415 ( 3.519 -1.179 0.000) 3.712 6.705 ( -5.642 -8.709 -0.000) 10.377 6.705 ( 8.709 5.642 0.000) 10.377 6.917 ( -2.409 -2.650 0.000) 3.581 6.917 ( 2.650 2.409 0.000) 3.581 7.996 ( 2.543 -11.443 -0.000) 11.722 7.996 ( 11.443 -2.543 0.000) 11.722 8.550 ( -2.916 -3.947 -0.000) 4.907 8.550 ( 3.947 2.916 0.000) 4.907 8.659 ( 1.002 -5.913 -0.000) 5.997 8.659 ( 5.913 -1.002 0.000) 5.997 10.605 ( -4.454 -8.213 -0.000) 9.343 10.605 ( 8.213 4.454 0.000) 9.343 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -0.000 11.626 3.407) 12.115 1.490 ( -0.000 15.623 7.522) 17.339 2.452 ( -0.000 2.683 -0.585) 2.747 2.753 ( -0.000 14.255 -1.159) 14.302 3.311 ( -0.000 12.135 1.491) 12.227 3.436 ( -0.000 14.008 -4.390) 14.679 3.916 ( -0.000 10.077 1.517) 10.190 4.221 ( -0.000 9.097 -5.109) 10.434 4.345 ( -0.000 3.949 0.736) 4.017 4.508 ( -0.000 10.883 -1.543) 10.992 4.760 ( -0.000 6.721 4.768) 8.241 5.051 ( -0.000 6.945 -5.271) 8.719 6.123 ( -0.000 6.403 9.255) 11.254 6.367 ( -0.000 1.319 0.068) 1.320 6.484 ( -0.000 1.665 -0.167) 1.674 6.812 ( -0.000 4.358 -0.410) 4.377 6.972 ( 0.000 -0.944 -6.804) 6.869 7.370 ( -0.000 14.958 -0.462) 14.965 7.663 ( -0.000 2.259 3.036) 3.784 7.799 ( 0.000 -1.765 -0.055) 1.766 8.055 ( 0.000 -3.193 -1.487) 3.522 8.712 ( -0.000 -0.706 0.840) 1.097 9.665 ( -0.000 17.378 1.151) 17.416 10.954 ( 0.000 -6.148 -6.933) 9.266 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 22.670 5.033 1.212) 23.254 1.808 ( 3.619 10.194 2.867) 11.191 2.651 ( 14.024 1.221 -0.937) 14.108 2.878 ( 2.069 -0.856 -0.351) 2.267 3.471 ( 0.167 2.942 -1.698) 3.401 3.613 ( -8.317 8.386 -1.771) 11.943 3.999 ( -5.571 1.576 -2.564) 6.332 4.159 ( -12.747 1.298 0.883) 12.843 4.589 ( 13.531 5.634 0.717) 14.675 4.769 ( -1.487 0.215 5.528) 5.729 4.908 ( 11.601 3.527 -0.994) 12.166 5.000 ( -6.834 -0.373 -1.660) 7.043 6.154 ( -1.920 4.902 3.282) 6.204 6.537 ( 8.537 0.429 0.455) 8.560 6.786 ( 18.639 1.547 0.881) 18.724 6.893 ( 0.490 2.002 -0.868) 2.236 7.014 ( 5.956 -0.467 -3.592) 6.971 7.663 ( 5.731 2.621 -1.113) 6.400 7.752 ( 6.465 1.708 -0.045) 6.687 7.857 ( 6.839 4.574 0.636) 8.252 8.125 ( 11.615 -2.718 -0.245) 11.931 8.697 ( -1.113 0.062 0.103) 1.120 10.004 ( 4.539 9.481 0.787) 10.541 10.816 ( 0.929 -7.669 -1.817) 7.935 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 5.762 3.437 -1.192) 6.814 2.265 ( 14.170 -0.056 2.284) 14.353 2.909 ( 12.320 -5.029 -2.534) 13.546 3.044 ( 17.619 -1.053 -2.455) 17.820 3.393 ( -1.908 -7.207 -0.469) 7.470 3.502 ( -7.684 1.323 -0.129) 7.798 3.819 ( -7.254 -4.135 -1.181) 8.433 3.913 ( -8.873 -2.578 1.803) 9.414 4.678 ( 0.673 -4.429 4.204) 6.144 4.755 ( 0.049 -4.078 1.873) 4.488 5.031 ( 12.784 -2.637 -0.755) 13.075 5.159 ( 11.491 -4.406 -0.231) 12.309 6.318 ( 7.450 4.341 0.735) 8.653 6.668 ( 4.549 -1.086 -4.151) 6.253 6.861 ( -0.906 -4.066 0.379) 4.183 6.988 ( 3.520 -2.325 1.370) 4.436 7.302 ( 20.592 -3.246 3.464) 21.132 7.700 ( 8.692 -10.392 3.747) 14.056 8.020 ( 12.841 0.620 -8.042) 15.164 8.177 ( 13.913 0.202 0.398) 13.920 8.365 ( 12.579 -0.242 0.493) 12.591 8.664 ( -2.298 0.054 -0.041) 2.299 10.225 ( 7.698 -0.654 -2.013) 7.984 10.676 ( 1.711 -8.014 3.149) 8.779 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 3.959 -3.959 -4.609) 7.252 2.371 ( 1.126 -1.126 6.162) 6.364 3.092 ( 9.650 -9.650 -5.026) 14.543 3.100 ( 10.532 -10.532 -4.686) 15.614 3.405 ( 4.342 -4.342 -4.273) 7.480 3.437 ( 1.116 -1.116 -0.104) 1.582 3.651 ( -1.740 1.740 4.836) 5.426 3.724 ( 0.093 -0.093 4.456) 4.457 4.644 ( 5.111 -5.111 1.874) 7.468 4.695 ( 4.049 -4.049 3.482) 6.701 5.147 ( 9.610 -9.610 -2.528) 13.824 5.226 ( 8.592 -8.592 1.671) 12.265 6.542 ( 4.516 -4.516 -4.149) 7.616 6.633 ( 3.106 -3.106 2.494) 5.051 6.787 ( 0.721 -0.721 -5.305) 5.402 6.994 ( 1.741 -1.741 4.727) 5.330 7.545 ( 13.703 -13.703 2.867) 19.589 7.628 ( 11.589 -11.589 6.063) 17.475 8.181 ( 9.928 -9.928 -9.071) 16.715 8.333 ( 9.947 -9.947 -0.263) 14.069 8.561 ( 2.007 -2.007 -0.337) 2.858 8.592 ( -0.006 0.006 1.120) 1.120 10.298 ( 8.319 -8.319 -6.664) 13.522 10.598 ( 4.166 -4.166 8.805) 10.594 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 0.000 -1.534 -0.837) 1.748 1.900 ( 0.000 -0.099 -3.531) 3.533 2.479 ( 0.000 -1.463 0.100) 1.466 2.848 ( 0.000 -2.401 2.182) 3.245 3.411 ( 0.000 -5.979 0.267) 5.985 3.655 ( 0.000 -5.152 -3.850) 6.432 4.112 ( 0.000 -3.685 0.562) 3.727 4.319 ( 0.000 -7.682 1.585) 7.844 4.450 ( 0.000 0.937 -1.257) 1.568 4.626 ( 0.000 -4.108 -0.743) 4.174 4.897 ( 0.000 -5.332 5.009) 7.316 5.033 ( 0.000 -6.154 1.510) 6.336 6.391 ( 0.000 -0.569 0.006) 0.569 6.500 ( -0.000 1.719 6.600) 6.821 6.505 ( 0.000 -0.644 -0.135) 0.658 6.705 ( 0.000 -3.115 -7.493) 8.115 6.908 ( 0.000 -2.276 -0.749) 2.396 7.587 ( 0.000 -8.208 1.839) 8.412 7.700 ( -0.000 3.269 -1.390) 3.552 7.834 ( 0.000 1.182 -1.535) 1.938 7.963 ( -0.000 -0.385 1.181) 1.242 8.724 ( -0.000 1.081 -0.512) 1.196 10.003 ( 0.000 -5.711 -1.572) 5.923 10.691 ( 0.000 -3.368 3.530) 4.879 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 18.158 -6.259 -3.431) 19.510 1.896 ( 8.353 -4.103 -8.545) 12.634 2.570 ( 12.212 -4.138 0.222) 12.896 2.743 ( 0.422 -9.423 1.374) 9.532 3.206 ( 0.058 -11.465 3.108) 11.879 3.422 ( -1.375 -13.248 -3.975) 13.900 3.869 ( -5.258 -5.823 1.335) 7.958 4.027 ( -6.726 -9.116 2.212) 11.543 4.493 ( 11.845 -10.406 -2.440) 15.954 4.674 ( 4.677 -7.997 5.359) 10.703 4.721 ( 5.036 -10.372 2.705) 11.843 4.780 ( -1.539 -9.410 2.020) 9.747 6.267 ( -2.349 -0.553 -4.381) 5.002 6.521 ( 2.845 -1.514 0.396) 3.247 6.697 ( 13.287 -6.772 1.550) 14.994 6.789 ( 4.742 -4.113 1.473) 6.448 6.884 ( 10.020 -1.515 -0.216) 10.136 7.410 ( 4.647 -13.282 1.576) 14.160 7.766 ( 1.380 1.253 -2.179) 2.867 7.870 ( 5.467 -3.957 -1.681) 6.955 8.144 ( 12.791 3.113 0.658) 13.181 8.724 ( -2.778 0.692 -0.548) 2.915 9.823 ( 6.366 -15.967 -4.172) 17.688 10.612 ( 2.875 -7.018 10.988) 13.351 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 7.441 -7.441 -9.019) 13.860 2.131 ( 14.061 -14.061 -5.807) 20.716 2.512 ( 13.528 -13.528 -3.542) 19.456 2.698 ( 5.971 -5.971 5.986) 10.351 3.128 ( 11.296 -11.296 -3.181) 16.288 3.172 ( 4.275 -4.275 0.469) 6.065 3.767 ( 1.517 -1.517 4.194) 4.711 3.819 ( 1.362 -1.362 2.802) 3.400 4.491 ( 11.127 -11.127 2.776) 15.979 4.586 ( 6.102 -6.102 -0.827) 8.669 4.600 ( 4.615 -4.615 4.308) 7.820 4.762 ( 13.739 -13.739 0.768) 19.445 6.252 ( 2.124 -2.124 -8.469) 8.986 6.538 ( 4.070 -4.070 2.512) 6.280 6.724 ( 0.116 -0.116 -0.561) 0.585 6.801 ( 9.070 -9.070 4.224) 13.504 7.062 ( 11.567 -11.567 4.012) 16.843 7.272 ( 10.430 -10.430 -0.312) 14.754 7.796 ( -0.269 0.269 -2.616) 2.643 7.890 ( 8.966 -8.966 -1.651) 12.787 8.419 ( 3.257 -3.257 -2.295) 5.146 8.633 ( -0.224 0.224 2.338) 2.360 9.706 ( 13.769 -13.769 -5.482) 20.230 10.556 ( 8.341 -8.341 15.048) 19.121 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -9.045 7.945 6.916) 13.884 2.211 ( -5.652 19.745 4.221) 20.967 2.800 ( -11.219 8.952 -1.150) 14.399 2.903 ( -2.814 9.593 -6.124) 11.724 3.255 ( -7.758 2.717 -0.001) 8.220 3.369 ( -10.983 1.203 1.767) 11.189 3.821 ( 0.579 -3.441 -1.938) 3.992 3.894 ( -2.229 -7.297 -0.238) 7.633 4.687 ( -5.422 -0.216 1.121) 5.541 4.731 ( -5.128 5.739 -0.770) 7.734 4.820 ( -11.006 8.587 -2.015) 14.105 5.030 ( -9.786 13.348 -0.637) 16.563 6.178 ( -4.775 4.577 6.451) 9.239 6.635 ( 1.187 4.562 -2.351) 5.268 6.773 ( -5.897 -0.680 -1.790) 6.200 7.003 ( -4.319 8.610 -1.433) 9.739 7.314 ( -5.684 21.734 1.213) 22.498 7.562 ( -15.851 8.710 -1.494) 18.148 7.785 ( -2.350 3.260 -2.087) 4.529 8.017 ( -6.780 11.132 3.614) 13.526 8.414 ( 0.639 10.725 -0.498) 10.755 8.674 ( 0.131 -2.003 -0.856) 2.182 9.921 ( -13.510 9.272 2.919) 16.644 10.856 ( 0.723 2.143 -7.952) 8.268 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 0.000 -12.395 -8.684) 15.135 1.416 ( 0.000 -11.764 -15.539) 19.490 2.271 ( 0.000 -31.128 -6.131) 31.726 2.367 ( 0.000 -3.582 1.282) 3.805 2.938 ( 0.000 -23.226 -0.926) 23.244 3.227 ( -0.000 -1.128 5.711) 5.822 3.703 ( 0.000 -12.221 -0.565) 12.234 3.872 ( 0.000 -13.150 6.110) 14.500 4.206 ( 0.000 -10.615 -0.682) 10.637 4.218 ( 0.000 -13.425 0.529) 13.436 4.615 ( 0.000 -8.580 2.170) 8.850 4.780 ( -0.000 -4.639 7.449) 8.776 6.223 ( 0.000 -2.127 -9.700) 9.930 6.337 ( 0.000 -1.444 0.096) 1.447 6.446 ( 0.000 -1.636 -0.059) 1.637 6.726 ( 0.000 -4.150 4.153) 5.872 6.893 ( -0.000 3.327 1.100) 3.504 7.093 ( 0.000 -9.066 0.602) 9.086 7.634 ( 0.000 -3.547 -2.999) 4.645 7.891 ( -0.000 4.513 -3.037) 5.440 8.059 ( -0.000 1.942 3.849) 4.311 8.766 ( 0.000 1.681 -1.939) 2.566 9.278 ( 0.000 -21.231 -1.067) 21.258 10.662 ( -0.000 -12.842 20.992) 24.608 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 10.387 -10.387 -14.609) 20.718 1.266 ( 17.835 -17.835 -11.205) 27.599 1.752 ( 17.883 -17.883 -14.528) 29.165 2.492 ( 8.790 -8.790 3.807) 13.001 2.518 ( 10.796 -10.796 -2.877) 15.536 3.178 ( -2.337 2.337 4.368) 5.477 3.638 ( 9.407 -9.407 5.278) 14.312 3.659 ( 6.924 -6.924 4.452) 10.757 3.997 ( 6.723 -6.723 -0.992) 9.560 4.154 ( 12.634 -12.634 -0.178) 17.868 4.518 ( 3.188 -3.188 2.934) 5.379 4.714 ( -3.862 3.862 6.952) 8.840 6.154 ( -5.054 5.054 -7.557) 10.401 6.377 ( 3.551 -3.551 0.295) 5.031 6.539 ( 6.339 -6.339 1.232) 9.049 6.579 ( 7.806 -7.806 2.498) 11.319 6.954 ( -7.348 7.348 -2.422) 10.671 7.051 ( 0.306 -0.306 5.281) 5.298 7.620 ( -0.024 0.024 -5.526) 5.526 7.885 ( -3.496 3.496 -0.900) 5.025 8.250 ( 3.055 -3.055 -1.230) 4.492 8.688 ( -0.393 0.393 2.329) 2.394 9.072 ( 11.591 -11.591 -2.270) 16.549 10.424 ( 18.506 -18.506 26.963) 37.576 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 5.270 6.792 -3.083) 9.132 2.281 ( 1.558 17.777 -1.741) 17.930 2.920 ( 1.410 7.865 0.758) 8.026 2.967 ( 2.552 14.464 3.401) 15.076 3.410 ( 6.015 -3.179 1.130) 6.896 3.480 ( -0.290 -3.653 -0.658) 3.723 3.830 ( 0.896 -4.539 1.390) 4.831 3.935 ( 1.293 -9.701 -0.622) 9.806 4.775 ( 2.286 -2.589 -1.808) 3.899 4.801 ( 1.451 1.106 -0.157) 1.831 4.999 ( 5.056 12.450 0.336) 13.441 5.165 ( 3.015 12.429 0.509) 12.799 6.271 ( 3.802 6.563 -3.782) 8.475 6.610 ( -1.042 3.285 3.085) 4.625 6.877 ( 3.254 -0.084 0.649) 3.319 7.036 ( -0.685 5.103 0.150) 5.151 7.401 ( 1.998 24.240 -3.118) 24.521 7.793 ( 5.836 9.477 1.073) 11.182 7.857 ( 2.677 8.599 3.575) 9.690 8.123 ( 3.638 13.365 -2.145) 14.016 8.390 ( -1.287 12.660 0.716) 12.746 8.665 ( -0.458 -1.803 0.141) 1.865 10.151 ( 7.388 7.242 -1.523) 10.457 10.803 ( -3.552 1.677 2.764) 4.803 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( -1.503 7.025 1.199) 7.283 2.459 ( 0.269 0.970 -2.524) 2.718 3.134 ( -4.657 11.333 2.591) 12.524 3.203 ( -4.159 4.857 3.850) 7.464 3.361 ( 0.844 1.037 0.852) 1.585 3.403 ( 2.838 -4.442 -0.708) 5.318 3.768 ( -2.859 -0.340 -3.046) 4.191 3.817 ( -1.681 -0.439 0.165) 1.745 4.775 ( -2.667 2.868 -1.669) 4.257 4.814 ( -1.984 2.059 -1.494) 3.226 5.262 ( -3.866 10.159 0.566) 10.885 5.370 ( -2.863 7.499 -0.718) 8.059 6.513 ( -0.404 9.881 1.777) 10.048 6.667 ( 0.507 4.251 1.845) 4.661 6.840 ( -5.637 -2.119 -1.214) 6.143 7.039 ( 2.273 -2.508 -1.207) 3.594 7.834 ( -5.558 18.517 -6.831) 20.504 7.984 ( -8.141 10.518 -5.179) 14.273 8.121 ( -2.685 12.775 10.526) 16.769 8.420 ( -1.468 9.950 2.424) 10.346 8.575 ( -0.806 6.010 -0.598) 6.094 8.624 ( -0.084 -1.486 -0.293) 1.516 10.352 ( -3.977 8.456 2.223) 9.605 10.764 ( -0.659 -0.469 -3.473) 3.566 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 0.000 -21.768) 21.768 0.415 ( 0.000 0.000 -21.768) 21.768 0.712 ( 0.000 0.000 -37.798) 37.798 2.304 ( -0.000 -0.000 1.161) 1.161 2.304 ( -0.000 -0.000 1.161) 1.161 3.401 ( -0.000 -0.000 0.446) 0.446 3.401 ( -0.000 -0.000 0.446) 0.446 3.478 ( -0.000 -0.000 5.424) 5.424 3.850 ( 0.000 0.000 -0.172) 0.172 3.850 ( 0.000 0.000 -0.172) 0.172 4.500 ( -0.000 -0.000 1.965) 1.965 5.022 ( -0.000 -0.000 7.705) 7.705 6.309 ( -0.000 -0.000 0.267) 0.267 6.309 ( -0.000 -0.000 0.267) 0.267 6.403 ( 0.000 0.000 -0.168) 0.168 6.403 ( 0.000 0.000 -0.168) 0.168 7.228 ( -0.000 -0.000 7.373) 7.373 7.333 ( -0.000 -0.000 5.296) 5.296 7.939 ( 0.000 0.000 -4.412) 4.412 8.182 ( -0.000 -0.000 3.178) 3.178 8.182 ( -0.000 -0.000 3.178) 3.178 8.768 ( 0.000 0.000 -1.821) 1.821 8.768 ( 0.000 0.000 -1.821) 1.821 9.523 ( -0.000 -0.000 6.104) 6.104 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 12.241 12.241 -8.406) 19.244 1.901 ( 17.014 17.014 -4.204) 24.426 2.549 ( 18.479 18.479 5.598) 26.727 2.925 ( 12.468 12.468 -6.942) 18.949 2.985 ( 7.262 7.262 7.465) 12.697 3.169 ( 2.373 2.373 -1.511) 3.680 3.848 ( -0.066 -0.066 0.227) 0.246 3.892 ( -0.897 -0.897 1.214) 1.756 4.499 ( 11.140 11.140 2.734) 15.990 4.647 ( 3.043 3.043 -1.898) 4.703 4.694 ( 3.690 3.690 1.113) 5.336 4.782 ( 14.082 14.082 0.179) 19.915 5.976 ( 3.895 3.895 -4.586) 7.167 6.673 ( 8.214 8.214 3.592) 12.159 6.685 ( -1.219 -1.219 -1.068) 2.029 6.895 ( 8.277 8.277 0.365) 11.711 7.134 ( 4.084 4.084 -3.748) 6.885 7.269 ( 17.105 17.105 4.718) 24.646 7.794 ( 0.111 0.111 1.127) 1.138 7.800 ( 7.700 7.700 -2.430) 11.157 8.375 ( 4.556 4.556 -0.413) 6.457 8.709 ( -0.832 -0.832 1.423) 1.846 9.590 ( 13.385 13.385 -1.330) 18.976 11.032 ( -1.220 -1.220 8.687) 8.857 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 9.344 9.344 -4.374) 13.919 2.389 ( 5.370 5.370 -2.673) 8.051 3.121 ( 3.141 3.141 3.134) 5.436 3.123 ( 10.025 10.025 7.150) 15.878 3.380 ( 7.096 7.096 -3.479) 10.621 3.426 ( 5.267 5.267 4.981) 8.961 3.737 ( -4.599 -4.599 -1.978) 6.797 3.766 ( -2.187 -2.187 -2.102) 3.740 4.696 ( 3.238 3.238 -1.463) 4.807 4.799 ( 1.750 1.750 -0.046) 2.475 5.077 ( 10.780 10.780 0.056) 15.245 5.260 ( 8.002 8.002 -0.225) 11.319 6.230 ( 7.727 7.727 -2.598) 11.233 6.697 ( 1.919 1.919 -0.375) 2.740 6.895 ( 2.073 2.073 5.642) 6.358 7.067 ( -0.235 -0.235 -2.477) 2.499 7.538 ( 12.318 12.318 -7.024) 18.784 7.930 ( 11.390 11.390 7.385) 17.720 7.996 ( 9.793 9.793 3.432) 14.268 8.156 ( 10.329 10.329 -4.696) 15.343 8.585 ( 4.600 4.600 0.680) 6.541 8.661 ( -1.366 -1.366 0.927) 2.142 10.091 ( 10.410 10.410 -1.361) 14.785 10.950 ( -2.892 -2.892 2.826) 4.971 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 6.220 6.220 -2.476) 9.138 2.413 ( -2.751 -2.751 -1.810) 4.291 3.209 ( 0.855 0.855 0.524) 1.318 3.309 ( -3.735 -3.735 -0.081) 5.283 3.448 ( 3.329 3.329 8.899) 10.068 3.516 ( 0.226 0.226 8.183) 8.189 3.762 ( 2.653 2.653 -5.820) 6.924 3.782 ( 1.460 1.460 -4.098) 4.589 4.812 ( 1.944 1.944 -1.440) 3.104 4.845 ( 0.317 0.317 -1.064) 1.154 5.393 ( 4.293 4.293 -1.028) 6.157 5.451 ( 1.434 1.434 -1.057) 2.287 6.571 ( 8.098 8.098 -1.591) 11.562 6.826 ( 3.687 3.687 1.266) 5.365 6.856 ( -4.586 -4.586 0.192) 6.489 6.962 ( -2.977 -2.977 1.588) 4.499 7.990 ( 8.074 8.074 -5.984) 12.892 8.150 ( 0.520 0.520 -1.977) 2.110 8.409 ( 7.661 7.661 3.216) 11.301 8.561 ( 4.741 4.741 3.424) 7.528 8.606 ( 0.050 0.050 -0.065) 0.096 8.696 ( 0.349 0.349 1.848) 1.913 10.470 ( 8.025 8.025 -0.893) 11.384 10.766 ( -5.968 -5.968 0.404) 8.450 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -0.000 18.720 0.000) 18.720 0.996 ( -0.000 21.761 0.000) 21.761 2.177 ( -0.000 40.956 0.000) 40.956 2.396 ( -0.000 3.147 0.000) 3.147 2.911 ( -0.000 20.811 0.000) 20.811 3.355 ( 0.000 -0.594 -0.000) 0.594 3.675 ( -0.000 10.894 0.000) 10.894 4.088 ( -0.000 9.542 0.000) 9.542 4.247 ( -0.000 14.577 0.000) 14.577 4.276 ( -0.000 3.988 0.000) 3.988 4.564 ( -0.000 6.180 0.000) 6.180 4.883 ( -0.000 13.555 0.000) 13.555 5.892 ( -0.000 5.254 0.000) 5.254 6.339 ( -0.000 1.209 0.000) 1.209 6.447 ( -0.000 1.862 0.000) 1.862 6.754 ( -0.000 0.880 0.000) 0.880 6.939 ( -0.000 16.302 0.000) 16.302 7.147 ( 0.000 -0.995 -0.000) 0.995 7.554 ( -0.000 5.219 0.000) 5.219 7.839 ( 0.000 -2.095 -0.000) 2.095 8.142 ( 0.000 -3.113 -0.000) 3.113 8.721 ( 0.000 -1.025 -0.000) 1.025 9.266 ( -0.000 19.084 0.000) 19.084 11.205 ( 0.000 -7.989 -0.000) 7.989 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 5.884 16.473 0.000) 17.493 1.607 ( 25.389 10.257 0.000) 27.382 2.617 ( 14.052 2.812 0.000) 14.331 2.809 ( 4.206 12.134 0.000) 12.842 3.310 ( 1.557 13.980 0.000) 14.067 3.365 ( -8.064 12.797 0.000) 15.125 3.935 ( -0.461 6.210 0.000) 6.227 4.091 ( -10.869 4.723 -0.000) 11.851 4.465 ( 10.917 6.072 0.000) 12.492 4.651 ( -1.590 4.375 0.000) 4.655 4.755 ( 13.591 11.377 0.000) 17.724 4.967 ( -8.866 6.580 -0.000) 11.041 5.995 ( -0.227 6.185 0.000) 6.190 6.517 ( 10.356 0.860 0.000) 10.392 6.719 ( 17.580 3.735 0.000) 17.973 6.815 ( 0.616 5.716 0.000) 5.749 7.051 ( 1.073 -0.359 0.000) 1.132 7.458 ( 8.040 17.276 0.000) 19.056 7.707 ( 7.003 1.498 0.000) 7.161 7.805 ( 1.046 0.677 0.000) 1.246 8.194 ( 10.401 -2.883 0.000) 10.793 8.704 ( -0.121 -0.925 -0.000) 0.933 9.713 ( 5.465 16.382 0.000) 17.269 11.019 ( -0.148 -8.408 -0.000) 8.410 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 6.834 10.192 0.000) 12.271 2.226 ( 16.447 2.767 0.000) 16.678 3.013 ( 11.307 -0.937 0.000) 11.346 3.033 ( 18.932 2.525 0.000) 19.099 3.429 ( -8.178 5.926 -0.000) 10.100 3.488 ( -0.395 0.262 -0.000) 0.474 3.879 ( -11.594 -0.153 -0.000) 11.595 3.903 ( -7.613 2.102 -0.000) 7.898 4.677 ( 0.761 0.293 0.000) 0.815 4.780 ( 2.637 0.624 0.000) 2.709 5.015 ( 9.495 3.926 0.000) 10.274 5.179 ( 11.033 3.015 0.000) 11.438 6.193 ( 6.854 6.166 0.000) 9.220 6.682 ( 4.432 2.020 0.000) 4.871 6.931 ( 1.590 -1.472 0.000) 2.167 7.006 ( 1.776 -0.347 0.000) 1.809 7.271 ( 19.302 2.636 0.000) 19.482 7.842 ( 9.346 -4.852 0.000) 10.530 8.020 ( 15.717 10.335 0.000) 18.811 8.031 ( 10.851 7.439 0.000) 13.156 8.406 ( 13.362 -2.387 0.000) 13.573 8.670 ( -1.397 -0.730 -0.000) 1.577 10.123 ( 7.182 9.682 0.000) 12.055 10.854 ( 1.001 -8.991 -0.000) 9.047 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 6.264 5.275 0.000) 8.189 2.356 ( 0.249 -3.827 -0.000) 3.835 3.277 ( 9.050 -6.477 0.000) 11.129 3.346 ( -2.684 -5.696 -0.000) 6.296 3.373 ( 3.074 7.178 0.000) 7.809 3.451 ( 14.412 2.513 0.000) 14.630 3.664 ( -5.458 -4.769 -0.000) 7.248 3.753 ( -4.983 -4.725 -0.000) 6.867 4.712 ( 4.805 -2.562 0.000) 5.445 4.760 ( 2.183 -4.299 -0.000) 4.822 5.279 ( 9.334 -1.162 0.000) 9.407 5.341 ( 6.147 -4.060 0.000) 7.367 6.503 ( 10.115 5.454 0.000) 11.492 6.783 ( -0.781 -6.774 -0.000) 6.819 6.849 ( 1.936 1.903 0.000) 2.714 6.969 ( -1.578 -2.805 -0.000) 3.218 7.675 ( 18.390 -3.542 0.000) 18.728 7.863 ( 9.134 -12.496 -0.000) 15.478 8.400 ( 10.549 2.607 0.000) 10.867 8.433 ( 13.013 -1.642 0.000) 13.117 8.572 ( 7.232 -3.466 0.000) 8.020 8.620 ( -1.880 -0.888 -0.000) 2.079 10.421 ( 8.646 3.735 0.000) 9.418 10.660 ( -0.435 -10.178 -0.000) 10.188 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( -0.000 5.807 1.446) 5.984 1.775 ( -0.000 11.456 2.798) 11.793 2.490 ( -0.000 0.729 -0.330) 0.801 2.862 ( 0.000 -0.693 0.235) 0.732 3.466 ( -0.000 3.078 -1.600) 3.469 3.719 ( -0.000 8.924 -5.019) 10.239 4.076 ( -0.000 4.633 1.518) 4.875 4.358 ( -0.000 1.534 0.764) 1.714 4.400 ( -0.000 3.447 -0.950) 3.576 4.661 ( -0.000 3.444 -1.596) 3.796 4.850 ( -0.000 1.090 5.819) 5.920 5.114 ( 0.000 -1.265 -2.192) 2.531 6.255 ( -0.000 5.899 7.789) 9.770 6.389 ( -0.000 0.662 0.093) 0.668 6.509 ( -0.000 0.648 -0.241) 0.691 6.890 ( 0.000 1.462 -1.831) 2.343 6.961 ( 0.000 -0.037 -6.867) 6.867 7.604 ( -0.000 4.149 -0.263) 4.157 7.676 ( -0.000 1.332 2.002) 2.405 7.795 ( -0.000 1.789 -0.343) 1.822 7.991 ( 0.000 -2.828 -0.265) 2.840 8.709 ( -0.000 0.473 0.204) 0.515 9.954 ( -0.000 9.521 0.823) 9.556 10.806 ( 0.000 -7.681 -2.028) 7.944 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 20.957 -0.313 -0.170) 20.960 1.977 ( 2.913 5.551 -1.478) 6.441 2.647 ( 14.092 -1.761 -1.286) 14.259 2.816 ( 2.721 -4.363 2.111) 5.558 3.417 ( -0.463 -7.895 -0.727) 7.942 3.673 ( -7.514 -2.720 -3.558) 8.747 3.974 ( -7.502 -3.828 -2.071) 8.673 4.128 ( -10.857 -4.474 2.516) 12.009 4.642 ( 11.383 -1.423 0.325) 11.476 4.707 ( -0.204 -5.465 5.648) 7.862 4.887 ( 7.271 -5.757 -0.916) 9.320 4.925 ( 0.226 -6.334 1.005) 6.417 6.246 ( -1.460 3.907 1.401) 4.400 6.534 ( 8.286 -0.819 0.507) 8.342 6.780 ( 16.388 -2.204 0.979) 16.564 6.869 ( 1.457 -4.164 0.008) 4.411 6.988 ( 5.797 -1.975 -4.689) 7.713 7.564 ( 4.174 -8.543 4.526) 10.531 7.817 ( 6.261 1.960 -5.228) 8.390 7.930 ( 8.336 0.828 0.267) 8.381 8.091 ( 12.057 0.227 0.556) 12.072 8.710 ( -1.914 1.120 -0.230) 2.229 10.087 ( 5.179 -2.179 -1.440) 5.800 10.645 ( 1.035 -8.906 2.631) 9.344 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 6.261 -2.890 -5.996) 9.138 2.260 ( 12.162 -0.646 3.556) 12.687 2.774 ( 12.393 -7.226 -1.559) 14.430 2.932 ( 11.870 -11.595 -4.428) 17.174 3.231 ( 6.973 -6.253 0.979) 9.417 3.438 ( -1.762 -8.891 -1.417) 9.174 3.734 ( -5.315 -2.658 1.207) 6.063 3.824 ( -7.277 -4.735 3.771) 9.465 4.554 ( 2.924 -6.685 3.335) 8.023 4.636 ( 1.279 -6.648 3.751) 7.739 4.896 ( 13.563 -10.108 -2.982) 17.176 5.000 ( 12.619 -10.403 0.887) 16.378 6.388 ( 6.915 2.121 -2.268) 7.580 6.599 ( 2.439 -5.280 -1.566) 6.023 6.780 ( 0.699 -2.966 -1.149) 3.256 6.903 ( 6.856 -6.279 2.428) 9.608 7.196 ( 17.133 -6.529 1.630) 18.407 7.451 ( 6.345 -12.371 5.691) 15.023 7.960 ( 9.592 -5.264 -7.150) 13.070 8.089 ( 12.181 -7.529 0.175) 14.321 8.409 ( 10.980 3.761 -0.247) 11.609 8.651 ( -3.828 -1.946 0.335) 4.307 10.100 ( 9.922 -10.508 -6.728) 15.941 10.502 ( 4.723 -9.225 9.913) 14.341 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 0.000 -6.083 -3.546) 7.041 1.838 ( 0.000 -5.438 -10.180) 11.541 2.426 ( 0.000 -3.460 0.584) 3.509 2.742 ( 0.000 -9.571 1.616) 9.706 3.210 ( 0.000 -11.634 4.128) 12.344 3.441 ( 0.000 -14.743 -4.912) 15.540 3.959 ( 0.000 -10.593 0.241) 10.596 4.087 ( 0.000 -13.874 2.467) 14.092 4.404 ( 0.000 -5.269 -1.866) 5.590 4.470 ( 0.000 -10.329 -0.554) 10.343 4.731 ( 0.000 -9.707 7.309) 12.151 4.838 ( 0.000 -11.370 4.407) 12.195 6.369 ( 0.000 -1.474 -0.007) 1.474 6.476 ( 0.000 -4.426 -3.898) 5.898 6.481 ( 0.000 -1.482 -0.132) 1.488 6.655 ( -0.000 -1.190 3.660) 3.848 6.856 ( 0.000 -1.386 -1.996) 2.430 7.360 ( 0.000 -12.973 1.117) 13.021 7.734 ( 0.000 -1.108 -1.677) 2.009 7.861 ( -0.000 2.834 -2.911) 4.063 7.966 ( -0.000 0.621 2.796) 2.864 8.757 ( -0.000 1.971 -1.237) 2.327 9.751 ( 0.000 -17.657 -3.541) 18.009 10.581 ( -0.000 -8.355 11.194) 13.968 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 17.500 -7.467 -6.978) 20.266 1.769 ( 10.549 -8.617 -11.750) 17.989 2.362 ( 2.749 -20.200 -4.806) 20.945 2.521 ( 10.215 -5.375 3.026) 11.933 2.955 ( 3.248 -16.098 0.377) 16.427 3.144 ( 0.182 -8.577 0.646) 8.603 3.724 ( 2.025 -7.789 3.308) 8.701 3.799 ( 1.207 -12.034 3.761) 12.665 4.246 ( 8.145 -12.177 -2.843) 14.923 4.442 ( 12.638 -13.936 0.449) 18.818 4.549 ( 1.016 -5.341 6.344) 8.355 4.594 ( -1.295 -6.966 5.127) 8.746 6.250 ( -2.446 -0.642 -6.406) 6.887 6.460 ( 3.105 -4.133 -0.528) 5.196 6.572 ( 11.386 -4.324 3.270) 12.611 6.694 ( 4.745 -5.945 4.000) 8.594 6.884 ( 2.512 1.777 -0.335) 3.096 7.130 ( 3.952 -11.909 0.263) 12.551 7.732 ( 4.815 -3.915 -2.127) 6.560 7.838 ( -3.445 1.472 -0.453) 3.774 8.231 ( 12.928 5.047 -1.102) 13.922 8.712 ( -6.029 -2.544 0.247) 6.549 9.446 ( 10.666 -18.350 -4.416) 21.680 10.379 ( 7.383 -15.727 18.044) 25.048 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( -7.878 7.878 5.347) 12.358 2.446 ( -4.086 4.086 2.855) 6.445 3.023 ( -10.224 10.224 -3.047) 14.777 3.045 ( -5.505 5.505 -4.266) 8.877 3.356 ( -3.205 3.205 -2.107) 4.998 3.424 ( -3.448 3.448 1.482) 5.096 3.770 ( 1.875 -1.875 1.192) 2.907 3.782 ( 1.259 -1.259 -0.685) 1.907 4.717 ( -3.300 3.300 0.285) 4.676 4.791 ( -2.386 2.386 -1.081) 3.544 5.079 ( -11.504 11.504 0.506) 16.276 5.261 ( -8.429 8.429 -0.184) 11.922 6.308 ( -7.023 7.023 5.863) 11.533 6.704 ( -1.209 1.209 0.470) 1.773 6.788 ( -2.915 2.915 -5.727) 7.057 7.091 ( -0.104 0.104 -0.032) 0.150 7.707 ( -12.739 12.739 10.049) 20.629 7.784 ( -13.332 13.332 -8.283) 20.593 7.915 ( -8.738 8.738 -4.307) 13.087 8.237 ( -9.100 9.100 4.054) 13.493 8.571 ( -3.920 3.920 -0.731) 5.591 8.639 ( 1.064 -1.064 -1.345) 2.018 10.129 ( -10.181 10.181 2.771) 14.662 10.873 ( 0.929 -0.929 -5.483) 5.638 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 -10.900 -14.345) 18.016 1.143 ( 0.000 -17.690 -16.307) 24.059 1.597 ( 0.000 -26.311 -21.553) 34.012 2.302 ( 0.000 -2.430 1.701) 2.966 2.484 ( 0.000 -18.192 0.496) 18.199 3.239 ( -0.000 2.464 7.331) 7.734 3.476 ( 0.000 -8.543 0.992) 8.600 3.597 ( 0.000 -12.969 6.579) 14.542 3.967 ( 0.000 -9.399 -0.824) 9.435 3.973 ( 0.000 -9.777 -1.106) 9.839 4.487 ( 0.000 -3.732 3.156) 4.887 4.774 ( -0.000 3.156 9.852) 10.345 6.251 ( 0.000 3.884 -4.585) 6.009 6.312 ( 0.000 -0.892 0.304) 0.943 6.418 ( 0.000 -0.983 -0.232) 1.010 6.535 ( 0.000 -10.976 1.870) 11.134 7.047 ( -0.000 2.094 6.346) 6.682 7.066 ( -0.000 11.816 2.094) 12.000 7.668 ( -0.000 12.473 -9.122) 15.452 7.993 ( 0.000 4.978 -5.649) 7.529 8.093 ( -0.000 1.224 4.547) 4.709 8.797 ( 0.000 1.126 -2.289) 2.551 8.878 ( 0.000 -14.883 0.681) 14.899 10.154 ( 0.000 -38.051 27.760) 47.101 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 4.789 7.449 -2.885) 9.314 2.467 ( -0.643 1.792 -1.485) 2.415 3.140 ( 4.231 9.829 2.951) 11.101 3.190 ( 4.311 5.328 2.451) 7.279 3.367 ( -1.279 1.278 1.469) 2.330 3.414 ( -3.061 -4.049 0.749) 5.131 3.791 ( 1.536 0.321 -2.411) 2.877 3.803 ( 2.102 -1.490 0.414) 2.609 4.782 ( 1.965 2.495 -0.983) 3.325 4.828 ( 0.727 1.837 0.021) 1.976 5.253 ( 4.714 10.403 -0.497) 11.432 5.375 ( 2.466 7.384 -0.195) 7.788 6.445 ( 5.702 9.053 -4.200) 11.494 6.692 ( -1.676 4.788 3.066) 5.928 6.869 ( 3.211 -0.945 1.836) 3.817 7.045 ( -3.113 -3.244 -0.518) 4.526 7.863 ( 3.088 18.723 -7.249) 20.314 8.011 ( 5.916 10.230 1.599) 11.925 8.087 ( 5.747 12.512 6.094) 15.057 8.379 ( 4.570 10.035 -1.610) 11.144 8.592 ( -0.344 5.878 1.215) 6.012 8.631 ( -0.564 -1.098 0.431) 1.307 10.317 ( 6.713 8.495 -1.592) 10.944 10.817 ( -3.806 -0.992 2.221) 4.518 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -4.146 4.146 0.261) 5.869 2.428 ( 2.266 -2.266 -2.616) 4.137 3.208 ( -0.882 0.882 1.706) 2.113 3.296 ( 4.081 -4.081 0.213) 5.775 3.329 ( -4.094 4.094 2.885) 6.468 3.394 ( -0.478 0.478 2.992) 3.067 3.807 ( -2.884 2.884 -2.434) 4.750 3.851 ( -1.293 1.293 -0.761) 1.981 4.836 ( -2.118 2.118 -0.896) 3.126 4.853 ( -1.222 1.222 -1.147) 2.074 5.416 ( -4.201 4.201 -0.235) 5.946 5.466 ( -1.824 1.824 -0.918) 2.738 6.688 ( -5.185 5.185 2.583) 7.775 6.773 ( -0.361 0.361 -3.246) 3.286 6.779 ( -2.407 2.407 1.219) 3.616 6.956 ( 4.687 -4.687 0.657) 6.660 8.112 ( -7.607 7.607 -5.243) 11.967 8.173 ( -5.793 5.793 -6.783) 10.636 8.338 ( -6.736 6.736 9.204) 13.246 8.518 ( 0.831 -0.831 2.477) 2.742 8.620 ( -1.706 1.706 1.021) 2.620 8.642 ( -0.737 0.737 -0.559) 1.183 10.520 ( -6.253 6.253 1.702) 9.006 10.717 ( 3.013 -3.013 -2.465) 4.923 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -0.000 12.739 0.000) 12.739 1.413 ( -0.000 18.122 0.000) 18.122 2.458 ( -0.000 2.569 0.000) 2.569 2.770 ( -0.000 14.006 0.000) 14.006 3.293 ( -0.000 14.492 0.000) 14.492 3.481 ( -0.000 13.479 0.000) 13.479 3.901 ( -0.000 9.961 0.000) 9.961 4.272 ( -0.000 6.862 0.000) 6.862 4.353 ( -0.000 3.570 0.000) 3.570 4.524 ( -0.000 10.997 0.000) 10.997 4.696 ( -0.000 5.914 0.000) 5.914 5.104 ( -0.000 6.471 0.000) 6.471 6.028 ( -0.000 7.319 0.000) 7.319 6.366 ( -0.000 1.285 0.000) 1.285 6.486 ( -0.000 1.718 0.000) 1.718 6.816 ( -0.000 4.611 0.000) 4.611 7.042 ( 0.000 -0.397 -0.000) 0.397 7.377 ( -0.000 16.044 0.000) 16.044 7.628 ( -0.000 1.352 0.000) 1.352 7.802 ( 0.000 -1.201 -0.000) 1.201 8.069 ( 0.000 -3.721 -0.000) 3.721 8.704 ( 0.000 -0.412 -0.000) 0.412 9.655 ( -0.000 17.199 0.000) 17.199 11.021 ( 0.000 -9.310 -0.000) 9.310 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 22.890 5.346 0.000) 23.506 1.779 ( 3.418 12.442 0.000) 12.903 2.661 ( 14.788 1.228 0.000) 14.839 2.881 ( 2.527 -1.877 0.000) 3.148 3.488 ( 0.330 2.721 0.000) 2.741 3.631 ( -10.259 9.331 -0.000) 13.868 4.034 ( -3.968 2.457 -0.000) 4.667 4.145 ( -13.150 0.083 -0.000) 13.150 4.589 ( 12.732 5.162 0.000) 13.738 4.701 ( -2.098 -0.170 -0.000) 2.105 4.919 ( 12.806 3.934 0.000) 13.396 5.015 ( -7.439 -1.902 -0.000) 7.679 6.121 ( -0.707 5.716 0.000) 5.760 6.531 ( 9.847 0.475 0.000) 9.859 6.776 ( 18.706 1.434 0.000) 18.761 6.902 ( 0.534 1.621 0.000) 1.707 7.053 ( 1.788 0.197 0.000) 1.799 7.671 ( 6.512 -5.016 0.000) 8.220 7.753 ( 9.014 10.503 0.000) 13.840 7.853 ( 5.412 3.509 0.000) 6.450 8.127 ( 11.647 -3.186 0.000) 12.075 8.696 ( -1.029 0.220 -0.000) 1.052 9.997 ( 4.571 10.004 0.000) 10.999 10.833 ( 0.739 -9.370 -0.000) 9.399 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( 5.169 6.332 0.000) 8.175 2.238 ( 13.203 -1.413 0.000) 13.278 2.943 ( 13.633 -5.586 0.000) 14.733 3.061 ( 20.313 -0.215 0.000) 20.314 3.401 ( -1.698 -7.656 -0.000) 7.842 3.502 ( -9.183 1.504 -0.000) 9.305 3.844 ( -10.856 -3.588 -0.000) 11.433 3.882 ( -7.018 -4.600 -0.000) 8.392 4.634 ( 1.958 -4.090 -0.000) 4.534 4.735 ( -0.045 -4.887 -0.000) 4.887 5.037 ( 12.930 -1.998 0.000) 13.083 5.162 ( 10.820 -4.692 0.000) 11.794 6.310 ( 7.536 5.125 0.000) 9.113 6.710 ( 6.419 -0.564 0.000) 6.443 6.857 ( -0.943 -4.355 -0.000) 4.456 6.975 ( 1.696 -2.781 -0.000) 3.258 7.270 ( 18.994 -2.513 0.000) 19.159 7.662 ( 9.200 -11.841 0.000) 14.995 8.134 ( 14.348 0.616 0.000) 14.362 8.137 ( 13.295 0.957 0.000) 13.329 8.360 ( 12.676 -0.542 0.000) 12.688 8.664 ( -2.352 -0.005 -0.000) 2.352 10.247 ( 7.992 1.771 0.000) 8.185 10.644 ( 1.422 -11.238 -0.000) 11.328 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 0.575 -3.667 0.000) 3.712 2.257 ( 3.667 -0.575 0.000) 3.712 3.149 ( 5.711 -14.436 -0.000) 15.525 3.149 ( 14.436 -5.711 0.000) 15.525 3.452 ( 2.618 -6.310 -0.000) 6.831 3.452 ( 6.310 -2.618 0.000) 6.831 3.629 ( -2.856 1.325 0.000) 3.148 3.629 ( -1.325 2.856 0.000) 3.148 4.643 ( 3.997 -5.771 0.000) 7.020 4.643 ( 5.771 -3.997 0.000) 7.020 5.191 ( 7.878 -9.624 0.000) 12.437 5.191 ( 9.624 -7.878 0.000) 12.437 6.594 ( -2.820 -9.536 -0.000) 9.944 6.594 ( 9.536 2.820 0.000) 9.944 6.895 ( 0.268 -2.655 0.000) 2.668 6.895 ( 2.655 -0.268 0.000) 2.668 7.543 ( 8.687 -16.665 -0.000) 18.793 7.543 ( 16.665 -8.687 0.000) 18.793 8.301 ( 10.249 -10.249 0.000) 14.495 8.301 ( 10.249 -10.249 0.000) 14.495 8.573 ( -2.672 -4.366 -0.000) 5.118 8.573 ( 4.366 2.672 0.000) 5.118 10.438 ( 4.188 -8.765 -0.000) 9.714 10.438 ( 8.765 -4.188 0.000) 9.714 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -0.000 0.287 -0.106) 0.306 1.958 ( -0.000 5.939 -2.497) 6.443 2.479 ( 0.000 -1.796 -0.070) 1.798 2.797 ( 0.000 -4.716 2.697) 5.433 3.420 ( 0.000 -7.582 -0.911) 7.637 3.761 ( 0.000 -4.670 -6.637) 8.115 4.093 ( 0.000 -3.210 1.194) 3.425 4.276 ( 0.000 -8.212 3.002) 8.743 4.469 ( -0.000 1.312 -0.831) 1.553 4.649 ( 0.000 -4.439 -1.392) 4.652 4.794 ( 0.000 -6.180 5.029) 7.968 4.999 ( 0.000 -9.434 2.005) 9.644 6.361 ( -0.000 4.262 6.278) 7.588 6.391 ( 0.000 -0.510 0.050) 0.513 6.509 ( 0.000 -0.677 -0.238) 0.717 6.844 ( 0.000 -5.503 -4.251) 6.954 6.953 ( 0.000 -1.218 -5.089) 5.233 7.522 ( 0.000 -7.839 4.396) 8.987 7.753 ( 0.000 3.060 -3.463) 4.621 7.852 ( -0.000 2.506 -0.316) 2.526 7.943 ( 0.000 -1.715 0.935) 1.953 8.732 ( -0.000 1.679 -0.355) 1.717 10.029 ( 0.000 -2.975 -1.126) 3.181 10.634 ( 0.000 -9.170 2.369) 9.471 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 20.058 -3.892 -1.952) 20.525 2.035 ( 3.472 -0.015 -5.987) 6.921 2.575 ( 11.622 -4.824 -1.285) 12.649 2.702 ( 4.285 -7.366 3.330) 9.149 3.168 ( 0.627 -14.576 1.040) 14.626 3.502 ( -3.679 -13.209 -4.338) 14.382 3.853 ( -5.880 -7.528 -0.021) 9.553 3.971 ( -5.949 -10.321 4.082) 12.593 4.508 ( 3.964 -9.563 1.470) 10.456 4.589 ( 5.822 -6.424 1.762) 8.847 4.690 ( 3.710 -12.061 1.899) 12.760 4.746 ( 7.569 -10.666 0.951) 13.113 6.314 ( -0.608 2.528 -1.093) 2.820 6.503 ( 6.726 -2.014 1.410) 7.161 6.687 ( 9.324 -6.941 -0.465) 11.633 6.751 ( 6.867 -5.999 2.036) 9.342 6.940 ( 4.716 -2.266 -4.706) 7.037 7.353 ( 3.140 -11.336 4.180) 12.483 7.823 ( 4.013 -1.076 -3.263) 5.283 7.886 ( 5.332 -3.915 -0.066) 6.615 8.142 ( 13.274 4.231 -0.310) 13.936 8.733 ( -3.589 0.616 -0.355) 3.659 9.909 ( 7.608 -14.171 -4.931) 16.823 10.422 ( 2.631 -13.226 9.034) 16.232 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 6.194 -6.194 -8.249) 12.032 2.178 ( 9.954 -9.954 1.385) 14.145 2.591 ( 12.642 -12.642 -4.328) 18.395 2.640 ( 8.958 -8.958 0.294) 12.672 3.160 ( 9.920 -9.920 -0.462) 14.037 3.164 ( 6.357 -6.357 0.406) 9.000 3.696 ( 1.626 -1.626 2.627) 3.492 3.757 ( 1.687 -1.687 3.927) 4.595 4.423 ( 5.739 -5.739 2.377) 8.457 4.510 ( 4.873 -4.873 5.144) 8.600 4.645 ( 12.379 -12.379 -3.951) 17.947 4.744 ( 13.461 -13.461 1.329) 19.083 6.386 ( 2.521 -2.521 -5.846) 6.847 6.503 ( 2.691 -2.691 1.551) 4.109 6.722 ( 3.944 -3.944 0.789) 5.633 6.731 ( 9.189 -9.189 2.871) 13.309 7.040 ( 7.867 -7.867 -1.978) 11.299 7.227 ( 8.423 -8.423 4.740) 12.821 7.857 ( 3.667 -3.667 -3.243) 6.116 7.908 ( 8.598 -8.598 -0.331) 12.163 8.472 ( 2.058 -2.058 -3.344) 4.433 8.588 ( 0.202 -0.202 2.588) 2.604 9.837 ( 13.769 -13.769 -8.883) 21.403 10.281 ( 11.431 -11.431 14.543) 21.745 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 0.000 -8.493 -6.946) 10.971 1.691 ( 0.000 -8.792 -14.267) 16.759 2.344 ( 0.000 -4.047 1.123) 4.200 2.385 ( 0.000 -23.228 -5.357) 23.838 2.935 ( 0.000 -18.652 2.417) 18.808 3.146 ( 0.000 -8.243 1.538) 8.385 3.699 ( 0.000 -13.422 0.969) 13.457 3.776 ( 0.000 -15.141 4.706) 15.856 4.224 ( 0.000 -12.370 -1.231) 12.431 4.232 ( 0.000 -10.806 -2.013) 10.992 4.539 ( 0.000 -7.881 5.956) 9.879 4.626 ( -0.000 -7.224 8.347) 11.039 6.335 ( 0.000 -1.621 0.122) 1.625 6.365 ( 0.000 -4.567 -5.952) 7.502 6.449 ( 0.000 -1.500 -0.215) 1.516 6.622 ( -0.000 -3.294 6.057) 6.895 6.879 ( -0.000 3.339 0.819) 3.438 7.090 ( 0.000 -11.046 0.043) 11.046 7.688 ( 0.000 -1.244 -2.821) 3.083 7.959 ( -0.000 6.158 -4.170) 7.437 7.986 ( -0.000 1.148 3.853) 4.020 8.800 ( -0.000 2.042 -1.682) 2.646 9.312 ( 0.000 -23.043 -2.751) 23.206 10.295 ( 0.000 -20.078 18.547) 27.334 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 10.862 -10.862 -9.928) 18.291 1.466 ( 15.578 -15.578 -9.923) 24.162 2.021 ( 7.512 -7.512 -13.419) 17.115 2.421 ( 7.077 -7.077 3.703) 10.671 2.588 ( 13.235 -13.235 -4.805) 19.325 3.075 ( 0.152 -0.152 6.660) 6.663 3.560 ( 9.087 -9.087 3.613) 13.349 3.566 ( 7.371 -7.371 5.220) 11.658 4.038 ( 6.577 -6.577 -3.175) 9.829 4.164 ( 11.505 -11.505 -0.864) 16.293 4.449 ( 3.533 -3.533 4.493) 6.719 4.542 ( -0.743 0.743 10.330) 10.383 6.259 ( -1.640 1.640 -4.364) 4.942 6.382 ( 3.200 -3.200 -0.821) 4.600 6.497 ( 4.759 -4.759 3.192) 7.449 6.535 ( 6.038 -6.038 2.278) 8.838 6.949 ( -3.298 3.298 2.099) 5.114 6.969 ( 3.623 -3.623 3.469) 6.187 7.709 ( -2.922 2.922 -3.892) 5.677 7.886 ( -3.313 3.313 0.846) 4.761 8.297 ( 3.026 -3.026 -4.127) 5.945 8.646 ( -1.037 1.037 2.325) 2.749 9.126 ( 12.214 -12.214 -3.821) 17.691 9.983 ( 19.985 -19.985 21.303) 35.393 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 0.000 0.000 -18.169) 18.169 0.785 ( 0.000 0.000 -18.169) 18.169 1.370 ( 0.000 0.000 -33.510) 33.510 2.275 ( -0.000 -0.000 1.881) 1.881 2.275 ( -0.000 -0.000 1.881) 1.881 3.331 ( -0.000 -0.000 10.351) 10.351 3.382 ( -0.000 -0.000 1.818) 1.818 3.382 ( -0.000 -0.000 1.818) 1.818 3.864 ( 0.000 0.000 -1.536) 1.536 3.864 ( 0.000 0.000 -1.536) 1.536 4.450 ( -0.000 -0.000 3.483) 3.483 4.826 ( -0.000 -0.000 13.079) 13.079 6.303 ( -0.000 -0.000 0.397) 0.397 6.303 ( -0.000 -0.000 0.397) 0.397 6.408 ( 0.000 0.000 -0.306) 0.306 6.408 ( 0.000 0.000 -0.306) 0.306 7.067 ( -0.000 -0.000 9.310) 9.310 7.200 ( -0.000 -0.000 8.768) 8.768 8.039 ( 0.000 0.000 -6.250) 6.250 8.106 ( -0.000 -0.000 4.761) 4.761 8.106 ( -0.000 -0.000 4.761) 4.761 8.809 ( 0.000 0.000 -2.398) 2.398 8.809 ( 0.000 0.000 -2.398) 2.398 9.362 ( -0.000 -0.000 11.172) 11.172 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 5.448 5.448 -2.346) 8.054 2.443 ( -2.721 -2.721 -0.909) 3.954 3.196 ( 1.335 1.335 0.503) 1.954 3.306 ( -4.631 -4.631 1.049) 6.632 3.327 ( 4.274 4.274 2.987) 6.742 3.401 ( 0.073 0.073 3.587) 3.588 3.824 ( 2.056 2.056 -0.602) 2.969 3.836 ( 1.896 1.896 -2.338) 3.558 4.836 ( 1.924 1.924 -0.888) 2.862 4.860 ( 0.731 0.731 -0.379) 1.102 5.411 ( 4.496 4.496 -0.750) 6.402 5.468 ( 1.690 1.690 -0.601) 2.464 6.620 ( 7.357 7.357 -3.645) 11.024 6.795 ( 2.737 2.737 1.858) 4.293 6.832 ( -1.253 -1.253 2.651) 3.188 6.944 ( -5.214 -5.214 -0.071) 7.374 8.137 ( 6.383 6.383 -9.266) 12.937 8.173 ( 4.655 4.655 0.583) 6.609 8.321 ( 8.289 8.289 6.021) 13.178 8.502 ( 1.215 1.215 1.674) 2.399 8.609 ( 0.878 0.878 -0.299) 1.277 8.662 ( 0.166 0.166 1.601) 1.618 10.491 ( 7.444 7.444 -1.383) 10.618 10.751 ( -4.807 -4.807 1.297) 6.921 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -0.000 6.573 0.000) 6.573 1.746 ( -0.000 13.721 0.000) 13.721 2.493 ( -0.000 0.616 0.000) 0.616 2.860 ( 0.000 -1.724 -0.000) 1.724 3.482 ( -0.000 3.332 0.000) 3.332 3.775 ( -0.000 10.375 0.000) 10.375 4.060 ( -0.000 4.718 0.000) 4.718 4.340 ( 0.000 -0.686 -0.000) 0.686 4.425 ( -0.000 3.295 0.000) 3.295 4.678 ( -0.000 3.403 0.000) 3.403 4.781 ( -0.000 1.524 0.000) 1.524 5.135 ( 0.000 -3.372 -0.000) 3.372 6.178 ( -0.000 6.746 0.000) 6.746 6.388 ( -0.000 0.669 0.000) 0.669 6.512 ( -0.000 0.666 0.000) 0.666 6.901 ( -0.000 2.157 0.000) 2.157 7.039 ( 0.000 -0.017 -0.000) 0.017 7.599 ( 0.000 -4.048 -0.000) 4.048 7.658 ( -0.000 10.261 0.000) 10.261 7.800 ( -0.000 1.235 0.000) 1.235 7.993 ( 0.000 -3.408 -0.000) 3.408 8.708 ( -0.000 0.760 0.000) 0.760 9.946 ( -0.000 9.993 0.000) 9.993 10.826 ( 0.000 -9.481 -0.000) 9.481 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 21.407 0.436 0.000) 21.412 1.989 ( 1.566 7.657 0.000) 7.816 2.665 ( 15.923 -0.911 0.000) 15.949 2.790 ( 2.660 -6.280 -0.000) 6.821 3.426 ( -0.601 -8.362 -0.000) 8.384 3.710 ( -9.892 -1.870 -0.000) 10.067 4.016 ( -5.180 -4.152 -0.000) 6.639 4.083 ( -11.274 -6.122 -0.000) 12.829 4.637 ( -1.648 -5.700 -0.000) 5.934 4.649 ( 11.426 -0.025 0.000) 11.426 4.899 ( -3.484 -8.839 -0.000) 9.501 4.912 ( 12.206 -4.617 0.000) 13.050 6.230 ( -0.666 4.792 0.000) 4.838 6.528 ( 10.188 -1.007 0.000) 10.238 6.770 ( 17.058 -2.044 0.000) 17.180 6.869 ( -0.278 -4.601 -0.000) 4.609 7.045 ( 2.521 -1.197 0.000) 2.791 7.513 ( 4.582 -9.564 -0.000) 10.605 7.885 ( 8.648 2.195 0.000) 8.922 7.911 ( 7.106 0.784 0.000) 7.149 8.086 ( 12.117 0.248 0.000) 12.120 8.713 ( -2.007 1.241 -0.000) 2.360 10.101 ( 5.474 -0.507 0.000) 5.497 10.619 ( 0.769 -11.628 -0.000) 11.654 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 4.482 1.780 0.000) 4.822 2.180 ( 10.897 -3.803 0.000) 11.542 2.800 ( 14.734 -7.575 0.000) 16.568 2.976 ( 14.185 -10.567 0.000) 17.688 3.219 ( 7.511 -6.993 0.000) 10.262 3.453 ( -2.843 -8.343 -0.000) 8.814 3.752 ( -7.474 -4.234 -0.000) 8.590 3.753 ( -6.726 -5.366 -0.000) 8.604 4.528 ( 4.079 -5.485 -0.000) 6.835 4.592 ( 0.875 -8.091 -0.000) 8.139 4.927 ( 14.343 -8.410 0.000) 16.627 4.989 ( 11.562 -11.497 0.000) 16.306 6.405 ( 7.433 3.897 0.000) 8.393 6.618 ( 1.774 -7.278 -0.000) 7.491 6.792 ( 5.119 -2.649 0.000) 5.764 6.881 ( 3.664 -6.503 -0.000) 7.464 7.192 ( 14.796 -4.129 0.000) 15.361 7.384 ( 6.280 -13.810 -0.000) 15.171 8.056 ( 11.763 -7.077 0.000) 13.728 8.060 ( 11.544 -6.877 0.000) 13.437 8.412 ( 10.931 4.636 0.000) 11.874 8.648 ( -4.162 -2.345 -0.000) 4.777 10.195 ( 11.854 -6.190 0.000) 13.373 10.377 ( 3.241 -14.600 -0.000) 14.956 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 0.000 -3.962 -1.691) 4.307 2.017 ( 0.000 -0.380 -8.633) 8.641 2.418 ( 0.000 -3.842 0.223) 3.849 2.676 ( 0.000 -7.275 4.898) 8.770 3.165 ( 0.000 -15.903 1.000) 15.935 3.550 ( 0.000 -14.926 -6.334) 16.215 3.944 ( 0.000 -10.670 0.991) 10.715 4.029 ( 0.000 -14.973 4.037) 15.508 4.435 ( 0.000 -4.561 -1.269) 4.734 4.491 ( 0.000 -10.202 -1.285) 10.283 4.616 ( 0.000 -10.015 3.876) 10.739 4.748 ( 0.000 -13.571 5.107) 14.501 6.369 ( 0.000 -1.508 0.029) 1.509 6.434 ( -0.000 2.538 4.351) 5.037 6.485 ( 0.000 -1.475 -0.210) 1.489 6.687 ( 0.000 -8.528 -3.231) 9.119 6.913 ( 0.000 -2.454 -3.909) 4.616 7.320 ( 0.000 -11.165 2.941) 11.546 7.770 ( 0.000 -1.657 -1.881) 2.507 7.911 ( -0.000 4.110 -2.263) 4.692 7.922 ( -0.000 -0.315 1.855) 1.882 8.776 ( -0.000 2.352 -0.732) 2.464 9.822 ( 0.000 -16.494 -3.837) 16.934 10.395 ( 0.000 -14.640 8.380) 16.869 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 20.362 -4.996 -3.962) 21.337 1.959 ( 4.486 -8.793 -8.224) 12.848 2.438 ( 5.953 -14.747 -2.928) 16.171 2.474 ( 5.273 -6.758 1.564) 8.713 2.912 ( 7.110 -8.911 3.423) 11.902 3.165 ( -0.878 -17.124 -2.118) 17.277 3.671 ( 0.593 -9.519 2.002) 9.745 3.727 ( 1.638 -12.122 3.927) 12.847 4.295 ( 6.019 -10.513 -2.024) 12.282 4.422 ( 7.506 -12.982 2.259) 15.165 4.452 ( 4.218 -5.678 2.797) 7.606 4.516 ( 4.643 -10.041 3.006) 11.464 6.341 ( 0.660 -0.118 -3.687) 3.748 6.462 ( 2.585 -1.781 1.699) 3.570 6.529 ( 7.457 -6.873 -0.143) 10.143 6.624 ( 5.817 -6.598 3.424) 9.439 6.908 ( 4.325 -0.671 -1.874) 4.761 7.110 ( 2.942 -11.186 1.742) 11.697 7.768 ( 3.967 -2.987 -1.690) 5.245 7.838 ( -1.983 -0.285 0.444) 2.052 8.262 ( 13.815 7.311 -1.891) 15.745 8.708 ( -8.094 -3.899 0.143) 8.985 9.551 ( 12.982 -18.223 -6.912) 23.418 10.074 ( 7.314 -20.085 14.662) 25.921 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 -6.810 -10.790) 12.759 1.394 ( 0.000 -21.287 -11.346) 24.122 1.982 ( 0.000 -9.854 -18.460) 20.926 2.270 ( 0.000 -2.770 1.629) 3.213 2.490 ( 0.000 -20.136 -1.658) 20.204 3.086 ( -0.000 0.521 9.164) 9.179 3.445 ( 0.000 -9.745 2.249) 10.001 3.486 ( 0.000 -11.888 5.392) 13.054 3.997 ( 0.000 -8.387 -2.303) 8.698 4.007 ( 0.000 -9.096 -2.397) 9.406 4.413 ( -0.000 -4.020 4.719) 6.199 4.560 ( -0.000 -0.045 12.208) 12.208 6.307 ( 0.000 -1.033 0.289) 1.073 6.312 ( 0.000 -1.031 -2.499) 2.703 6.423 ( 0.000 -0.881 -0.321) 0.938 6.494 ( 0.000 -7.318 2.510) 7.737 6.926 ( -0.000 -0.925 5.777) 5.851 6.996 ( -0.000 2.337 4.864) 5.397 7.777 ( -0.000 11.379 -3.115) 11.798 8.008 ( -0.000 0.873 4.403) 4.488 8.112 ( -0.000 7.905 -7.036) 10.582 8.836 ( 0.000 1.286 -1.907) 2.300 8.874 ( 0.000 -15.654 -0.249) 15.656 9.727 ( 0.000 -33.659 19.587) 38.943 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -0.000 0.970 0.000) 0.970 1.982 ( -0.000 8.882 0.000) 8.882 2.480 ( 0.000 -1.917 -0.000) 1.917 2.770 ( 0.000 -6.298 -0.000) 6.298 3.430 ( 0.000 -8.115 -0.000) 8.115 3.839 ( 0.000 -4.210 -0.000) 4.210 4.080 ( 0.000 -3.059 -0.000) 3.059 4.236 ( 0.000 -9.203 -0.000) 9.203 4.477 ( -0.000 1.028 0.000) 1.028 4.664 ( 0.000 -4.532 -0.000) 4.532 4.745 ( 0.000 -4.926 -0.000) 4.926 4.977 ( 0.000 -11.420 -0.000) 11.420 6.300 ( -0.000 4.973 0.000) 4.973 6.390 ( 0.000 -0.488 -0.000) 0.488 6.511 ( 0.000 -0.690 -0.000) 0.690 6.871 ( 0.000 -5.007 -0.000) 5.007 7.025 ( 0.000 -1.676 -0.000) 1.676 7.470 ( 0.000 -7.971 -0.000) 7.971 7.793 ( -0.000 2.717 0.000) 2.717 7.850 ( -0.000 3.310 0.000) 3.310 7.933 ( 0.000 -2.206 -0.000) 2.206 8.736 ( -0.000 1.890 0.000) 1.890 10.040 ( 0.000 -1.610 -0.000) 1.610 10.612 ( 0.000 -11.695 -0.000) 11.695 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 20.947 -3.019 0.000) 21.164 2.094 ( 0.445 2.113 0.000) 2.160 2.619 ( 16.335 -3.883 0.000) 16.790 2.636 ( 2.648 -8.182 -0.000) 8.600 3.161 ( 0.489 -15.998 -0.000) 16.005 3.550 ( -5.598 -13.261 -0.000) 14.395 3.878 ( -4.774 -8.602 -0.000) 9.838 3.899 ( -6.144 -10.934 -0.000) 12.541 4.486 ( 0.023 -8.113 -0.000) 8.113 4.579 ( 6.231 -6.424 0.000) 8.949 4.668 ( 3.840 -12.645 -0.000) 13.215 4.741 ( 11.168 -11.116 0.000) 15.758 6.322 ( -0.184 3.959 0.000) 3.963 6.487 ( 9.041 -2.776 0.000) 9.458 6.697 ( 12.666 -4.769 0.000) 13.535 6.728 ( 1.248 -8.315 -0.000) 8.408 7.000 ( 4.147 -3.002 0.000) 5.119 7.300 ( 1.960 -10.402 -0.000) 10.585 7.862 ( 6.833 -3.591 0.000) 7.719 7.879 ( 3.855 -2.713 0.000) 4.714 8.147 ( 13.232 4.910 0.000) 14.113 8.736 ( -3.872 0.584 -0.000) 3.916 9.968 ( 8.997 -11.912 -0.000) 14.928 10.325 ( 1.586 -17.070 -0.000) 17.143 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 5.585 -7.720 0.000) 9.528 2.095 ( 7.720 -5.585 0.000) 9.528 2.643 ( 7.643 -15.931 -0.000) 17.669 2.643 ( 15.931 -7.643 0.000) 17.669 3.160 ( -0.002 -16.894 -0.000) 16.894 3.160 ( 16.894 0.002 0.000) 16.894 3.692 ( 1.540 -1.540 0.000) 2.178 3.692 ( 1.540 -1.540 0.000) 2.178 4.430 ( 4.339 -6.010 0.000) 7.413 4.430 ( 6.010 -4.339 0.000) 7.413 4.708 ( 12.481 -13.811 0.000) 18.615 4.708 ( 13.811 -12.481 0.000) 18.615 6.465 ( -0.694 -5.583 -0.000) 5.626 6.465 ( 5.583 0.694 0.000) 5.626 6.707 ( 5.621 -9.573 -0.000) 11.102 6.707 ( 9.573 -5.621 0.000) 11.102 7.121 ( 4.276 -9.143 -0.000) 10.093 7.121 ( 9.143 -4.276 0.000) 10.093 7.900 ( 6.960 -6.962 0.000) 9.845 7.900 ( 6.962 -6.960 0.000) 9.845 8.535 ( -6.549 -8.414 -0.000) 10.663 8.535 ( 8.414 6.549 0.000) 10.663 10.032 ( 11.232 -15.051 0.000) 18.780 10.032 ( 15.051 -11.232 0.000) 18.780 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 0.000 -5.901 -3.571) 6.897 1.928 ( 0.000 -9.480 -10.896) 14.443 2.329 ( 0.000 -4.475 0.574) 4.511 2.446 ( 0.000 -14.784 -1.157) 14.830 2.849 ( 0.000 -12.468 5.349) 13.567 3.179 ( 0.000 -18.685 -3.656) 19.040 3.675 ( 0.000 -14.174 1.283) 14.232 3.694 ( 0.000 -15.997 4.104) 16.515 4.253 ( 0.000 -11.726 -1.561) 11.830 4.273 ( 0.000 -10.848 -2.195) 11.068 4.429 ( 0.000 -6.672 4.592) 8.100 4.491 ( 0.000 -9.827 6.379) 11.716 6.333 ( 0.000 -1.736 0.087) 1.738 6.435 ( 0.000 -3.250 -1.078) 3.424 6.453 ( 0.000 -1.442 -0.220) 1.459 6.543 ( 0.000 -4.507 1.598) 4.782 6.862 ( 0.000 -2.038 0.852) 2.209 7.084 ( 0.000 -10.451 0.546) 10.465 7.732 ( 0.000 -0.339 -1.844) 1.875 7.926 ( -0.000 0.613 2.429) 2.505 8.032 ( -0.000 7.641 -3.302) 8.324 8.825 ( -0.000 2.246 -0.942) 2.435 9.380 ( 0.000 -24.542 -4.330) 24.921 9.998 ( 0.000 -23.683 13.165) 27.096 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 11.619 -11.619 -5.865) 17.447 1.609 ( 14.283 -14.283 -5.185) 20.854 2.217 ( 3.719 -3.719 -7.828) 9.430 2.362 ( 5.710 -5.710 2.593) 8.481 2.689 ( 11.824 -11.824 -6.002) 17.766 2.942 ( 3.516 -3.516 7.578) 9.064 3.487 ( 7.244 -7.244 2.891) 10.645 3.502 ( 8.603 -8.603 2.737) 12.470 4.101 ( 6.892 -6.892 -3.327) 10.299 4.175 ( 9.850 -9.850 0.107) 13.930 4.365 ( 3.862 -3.862 4.148) 6.858 4.380 ( 1.933 -1.933 6.404) 6.963 6.324 ( 1.035 -1.035 -2.886) 3.236 6.403 ( 4.665 -4.665 -0.892) 6.657 6.437 ( 1.612 -1.612 2.361) 3.282 6.495 ( 4.221 -4.221 2.182) 6.356 6.908 ( 1.067 -1.067 1.782) 2.335 6.920 ( 5.204 -5.204 2.011) 7.630 7.766 ( -2.859 2.859 -2.590) 4.802 7.856 ( -2.423 2.423 2.224) 4.085 8.397 ( 1.610 -1.610 -6.378) 6.772 8.596 ( -1.289 1.289 3.456) 3.907 9.220 ( 14.027 -14.027 -6.609) 20.910 9.636 ( 19.004 -19.004 16.487) 31.530 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.000 0.000 -12.802) 12.802 1.071 ( 0.000 0.000 -12.802) 12.802 1.927 ( 0.000 0.000 -26.843) 26.843 2.240 ( -0.000 -0.000 1.854) 1.854 2.240 ( -0.000 -0.000 1.854) 1.854 3.114 ( -0.000 -0.000 12.685) 12.685 3.337 ( -0.000 -0.000 2.869) 2.869 3.337 ( -0.000 -0.000 2.869) 2.869 3.906 ( 0.000 0.000 -2.795) 2.795 3.906 ( 0.000 0.000 -2.795) 2.795 4.372 ( -0.000 -0.000 4.847) 4.847 4.570 ( -0.000 -0.000 13.916) 13.916 6.295 ( -0.000 -0.000 0.362) 0.362 6.295 ( -0.000 -0.000 0.362) 0.362 6.414 ( 0.000 0.000 -0.366) 0.366 6.414 ( 0.000 0.000 -0.366) 0.366 6.912 ( -0.000 -0.000 7.119) 7.119 7.030 ( -0.000 -0.000 9.137) 9.137 8.018 ( -0.000 -0.000 4.568) 4.568 8.018 ( -0.000 -0.000 4.568) 4.568 8.170 ( 0.000 0.000 -8.171) 8.171 8.850 ( 0.000 0.000 -1.975) 1.975 8.850 ( 0.000 0.000 -1.975) 1.975 9.124 ( -0.000 -0.000 14.393) 14.393 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 0.000 -3.195 -0.000) 3.195 2.109 ( -0.000 2.849 0.000) 2.849 2.416 ( 0.000 -3.987 -0.000) 3.987 2.616 ( 0.000 -8.088 -0.000) 8.088 3.159 ( 0.000 -17.279 -0.000) 17.279 3.625 ( 0.000 -15.626 -0.000) 15.626 3.934 ( 0.000 -10.674 -0.000) 10.674 3.974 ( 0.000 -15.105 -0.000) 15.105 4.446 ( 0.000 -4.115 -0.000) 4.115 4.505 ( 0.000 -10.174 -0.000) 10.174 4.593 ( 0.000 -8.880 -0.000) 8.880 4.686 ( 0.000 -15.485 -0.000) 15.485 6.368 ( 0.000 -1.515 -0.000) 1.515 6.389 ( -0.000 3.573 0.000) 3.573 6.487 ( 0.000 -1.484 -0.000) 1.484 6.716 ( 0.000 -8.900 -0.000) 8.900 6.961 ( 0.000 -4.511 -0.000) 4.511 7.283 ( 0.000 -9.647 -0.000) 9.647 7.789 ( 0.000 -2.224 -0.000) 2.224 7.904 ( 0.000 -0.646 -0.000) 0.646 7.934 ( -0.000 4.799 0.000) 4.799 8.782 ( -0.000 2.476 0.000) 2.476 9.865 ( 0.000 -15.105 -0.000) 15.105 10.309 ( 0.000 -17.859 -0.000) 17.859 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 21.651 -4.072 0.000) 22.031 2.040 ( 1.000 -9.667 -0.000) 9.718 2.462 ( 9.913 -10.860 0.000) 14.704 2.465 ( 2.638 -7.911 -0.000) 8.339 2.872 ( 8.652 -8.153 0.000) 11.888 3.190 ( -2.341 -19.852 -0.000) 19.990 3.663 ( 1.271 -10.927 -0.000) 11.001 3.673 ( 0.713 -10.614 -0.000) 10.638 4.318 ( 3.995 -7.948 -0.000) 8.896 4.382 ( 2.623 -12.400 -0.000) 12.675 4.438 ( 8.670 -7.698 0.000) 11.594 4.490 ( 7.856 -11.524 -0.000) 13.947 6.387 ( 0.550 1.991 0.000) 2.065 6.423 ( 6.286 -3.085 0.000) 7.003 6.558 ( 2.598 -7.140 -0.000) 7.598 6.575 ( 6.645 -6.917 0.000) 9.591 6.932 ( 7.010 -2.954 0.000) 7.607 7.087 ( 0.952 -9.959 -0.000) 10.004 7.787 ( 3.611 -2.187 0.000) 4.222 7.831 ( -1.062 -1.656 -0.000) 1.968 8.283 ( 13.973 8.358 0.000) 16.282 8.707 ( -8.913 -4.483 -0.000) 9.977 9.651 ( 16.965 -16.459 0.000) 23.637 9.901 ( 4.089 -23.333 -0.000) 23.689 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 -4.530 -5.545) 7.160 1.558 ( 0.000 -23.154 -6.346) 24.008 2.226 ( 0.000 -4.246 -7.738) 8.826 2.246 ( 0.000 -3.103 0.931) 3.240 2.562 ( 0.000 -15.748 -6.079) 16.880 2.917 ( -0.000 -5.014 8.684) 10.028 3.404 ( 0.000 -10.467 1.854) 10.630 3.406 ( 0.000 -10.635 3.180) 11.100 4.040 ( 0.000 -7.833 -2.001) 8.085 4.051 ( 0.000 -8.709 -2.014) 8.939 4.326 ( 0.000 -3.839 4.264) 5.737 4.366 ( -0.000 -2.249 7.996) 8.306 6.302 ( 0.000 -1.125 0.172) 1.138 6.347 ( 0.000 -4.222 -1.292) 4.415 6.429 ( 0.000 -0.833 -0.251) 0.870 6.454 ( 0.000 -3.724 1.513) 4.019 6.839 ( -0.000 -0.640 3.626) 3.682 6.920 ( 0.000 -4.845 2.967) 5.681 7.806 ( -0.000 7.617 -0.575) 7.638 7.941 ( -0.000 0.643 2.718) 2.793 8.237 ( -0.000 11.383 -5.962) 12.850 8.864 ( -0.000 1.373 -1.042) 1.724 8.884 ( 0.000 -19.697 -0.654) 19.708 9.429 ( 0.000 -29.587 12.412) 32.085 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 0.000 -4.998 -0.000) 4.998 2.043 ( 0.000 -11.803 -0.000) 11.803 2.323 ( 0.000 -4.647 -0.000) 4.647 2.446 ( 0.000 -7.935 -0.000) 7.935 2.793 ( 0.000 -14.091 -0.000) 14.091 3.223 ( 0.000 -21.576 -0.000) 21.576 3.648 ( 0.000 -15.260 -0.000) 15.260 3.662 ( 0.000 -14.392 -0.000) 14.392 4.269 ( 0.000 -11.546 -0.000) 11.546 4.299 ( 0.000 -10.809 -0.000) 10.809 4.400 ( 0.000 -9.381 -0.000) 9.381 4.410 ( 0.000 -7.837 -0.000) 7.837 6.333 ( 0.000 -1.773 -0.000) 1.773 6.432 ( 0.000 -0.400 -0.000) 0.400 6.455 ( 0.000 -1.433 -0.000) 1.433 6.541 ( 0.000 -7.077 -0.000) 7.077 6.853 ( 0.000 -4.778 -0.000) 4.778 7.078 ( 0.000 -9.786 -0.000) 9.786 7.750 ( 0.000 -0.324 -0.000) 0.324 7.903 ( -0.000 0.429 0.000) 0.429 8.065 ( -0.000 8.296 0.000) 8.296 8.834 ( -0.000 2.309 0.000) 2.309 9.434 ( 0.000 -25.094 -0.000) 25.094 9.860 ( 0.000 -24.910 -0.000) 24.910 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 2.734 -23.094 -0.000) 23.255 1.647 ( 23.094 -2.734 0.000) 23.255 2.315 ( 3.837 -5.337 0.000) 6.574 2.315 ( 5.337 -3.837 0.000) 6.574 2.807 ( 2.265 -12.522 0.000) 12.725 2.807 ( 12.522 -2.265 0.000) 12.725 3.467 ( 7.471 -7.927 0.000) 10.893 3.467 ( 7.927 -7.471 0.000) 10.893 4.153 ( 7.614 -7.988 0.000) 11.035 4.153 ( 7.988 -7.614 0.000) 11.035 4.322 ( 3.403 -4.284 0.000) 5.471 4.322 ( 4.284 -3.403 0.000) 5.471 6.372 ( 2.260 -3.919 0.000) 4.524 6.372 ( 3.919 -2.260 0.000) 4.524 6.454 ( 2.433 -2.493 0.000) 3.484 6.454 ( 2.493 -2.433 0.000) 3.484 6.895 ( 0.624 -7.751 -0.000) 7.776 6.895 ( 7.751 -0.624 0.000) 7.776 7.812 ( -4.087 0.416 0.000) 4.108 7.812 ( -0.416 4.087 0.000) 4.108 8.512 ( -13.086 -12.538 -0.000) 18.123 8.512 ( 12.538 13.086 0.000) 18.123 9.381 ( 11.384 -22.131 0.000) 24.887 9.381 ( 22.131 -11.384 0.000) 24.887 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.000 0.000 -6.503) 6.503 1.249 ( 0.000 0.000 -6.503) 6.503 2.212 ( -0.000 -0.000 1.098) 1.098 2.212 ( -0.000 -0.000 1.098) 1.098 2.349 ( 0.000 0.000 -19.229) 19.229 2.881 ( -0.000 -0.000 12.513) 12.513 3.288 ( -0.000 -0.000 2.137) 2.137 3.288 ( -0.000 -0.000 2.137) 2.137 3.955 ( 0.000 0.000 -2.196) 2.196 3.955 ( 0.000 0.000 -2.196) 2.196 4.285 ( -0.000 -0.000 4.049) 4.049 4.350 ( -0.000 -0.000 9.169) 9.169 6.290 ( -0.000 -0.000 0.209) 0.209 6.290 ( -0.000 -0.000 0.209) 0.209 6.420 ( 0.000 0.000 -0.266) 0.266 6.420 ( 0.000 0.000 -0.266) 0.266 6.818 ( -0.000 -0.000 2.935) 2.935 6.884 ( -0.000 -0.000 6.363) 6.363 7.948 ( -0.000 -0.000 2.805) 2.805 7.948 ( -0.000 -0.000 2.805) 2.805 8.345 ( 0.000 0.000 -11.084) 11.084 8.848 ( -0.000 -0.000 15.313) 15.313 8.879 ( 0.000 0.000 -1.072) 1.072 8.879 ( 0.000 0.000 -1.072) 1.072 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 0.000 -3.772 -0.000) 3.772 1.618 ( 0.000 -24.061 -0.000) 24.061 2.237 ( 0.000 -3.246 -0.000) 3.246 2.290 ( 0.000 -6.883 -0.000) 6.883 2.651 ( 0.000 -1.455 -0.000) 1.455 2.810 ( 0.000 -15.505 -0.000) 15.505 3.376 ( 0.000 -9.933 -0.000) 9.933 3.386 ( 0.000 -10.687 -0.000) 10.687 4.060 ( 0.000 -7.681 -0.000) 7.681 4.071 ( 0.000 -8.718 -0.000) 8.718 4.283 ( 0.000 -3.093 -0.000) 3.093 4.289 ( 0.000 -3.645 -0.000) 3.645 6.301 ( 0.000 -1.156 -0.000) 1.156 6.358 ( 0.000 -5.394 -0.000) 5.394 6.431 ( 0.000 -0.823 -0.000) 0.823 6.442 ( 0.000 -2.433 -0.000) 2.433 6.803 ( 0.000 -0.220 -0.000) 0.220 6.893 ( 0.000 -7.338 -0.000) 7.338 7.810 ( -0.000 6.103 0.000) 6.103 7.915 ( -0.000 0.564 0.000) 0.564 8.299 ( -0.000 14.371 0.000) 14.371 8.874 ( -0.000 1.400 0.000) 1.400 8.892 ( 0.000 -24.531 -0.000) 24.531 9.306 ( 0.000 -26.869 -0.000) 26.869 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 0.000 0.000 -0.000) 0.000 1.309 ( 0.000 0.000 -0.000) 0.000 2.201 ( 0.000 0.000 -0.000) 0.000 2.201 ( 0.000 0.000 -0.000) 0.000 2.646 ( 0.000 0.000 -13.734) 13.734 2.646 ( -0.000 -0.000 13.734) 13.734 3.267 ( 0.000 0.000 -0.000) 0.000 3.267 ( 0.000 0.000 -0.000) 0.000 3.976 ( 0.000 0.000 -0.000) 0.000 3.976 ( 0.000 0.000 -0.000) 0.000 4.253 ( 0.000 0.000 -1.342) 1.342 4.253 ( -0.000 -0.000 1.342) 1.342 6.288 ( 0.000 0.000 -0.000) 0.000 6.288 ( 0.000 0.000 -0.000) 0.000 6.423 ( 0.000 0.000 -0.000) 0.000 6.423 ( 0.000 0.000 -0.000) 0.000 6.807 ( 0.000 0.000 -1.830) 1.830 6.807 ( -0.000 -0.000 1.830) 1.830 7.921 ( 0.000 0.000 -0.000) 0.000 7.921 ( 0.000 0.000 -0.000) 0.000 8.576 ( 0.000 0.000 -13.954) 13.954 8.576 ( -0.000 -0.000 13.954) 13.954 8.889 ( 0.000 0.000 -0.000) 0.000 8.889 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/19440 10.0 1731.178 1731.178 3355.950 -0.000 -0.000 0.000 3/19440 20.0 445.053 445.053 395.140 -0.000 -0.000 0.000 3/19440 30.0 151.903 151.903 98.559 0.000 -0.000 0.000 3/19440 40.0 76.208 76.208 41.382 0.000 -0.000 0.000 3/19440 50.0 46.707 46.707 23.202 0.000 -0.000 0.000 3/19440 60.0 32.194 32.194 15.319 0.000 -0.000 0.000 3/19440 70.0 24.003 24.003 11.181 0.000 -0.000 0.000 3/19440 80.0 18.924 18.924 8.719 0.000 -0.000 0.000 3/19440 90.0 15.545 15.545 7.119 0.000 -0.000 0.000 3/19440 100.0 13.170 13.170 6.010 0.000 -0.000 0.000 3/19440 110.0 11.425 11.425 5.201 0.000 -0.000 0.000 3/19440 120.0 10.095 10.095 4.588 0.000 -0.000 0.000 3/19440 130.0 9.050 9.050 4.108 0.000 -0.000 0.000 3/19440 140.0 8.209 8.209 3.722 0.000 -0.000 0.000 3/19440 150.0 7.517 7.517 3.405 0.000 -0.000 0.000 3/19440 160.0 6.938 6.938 3.141 0.000 -0.000 0.000 3/19440 170.0 6.446 6.446 2.916 0.000 -0.000 0.000 3/19440 180.0 6.022 6.022 2.723 0.000 -0.000 0.000 3/19440 190.0 5.654 5.654 2.554 0.000 -0.000 0.000 3/19440 200.0 5.330 5.330 2.407 0.000 -0.000 0.000 3/19440 210.0 5.043 5.043 2.276 0.000 -0.000 0.000 3/19440 220.0 4.786 4.786 2.159 0.000 -0.000 0.000 3/19440 230.0 4.556 4.556 2.054 0.000 -0.000 0.000 3/19440 240.0 4.347 4.347 1.960 0.000 -0.000 0.000 3/19440 250.0 4.158 4.158 1.874 0.000 -0.000 0.000 3/19440 260.0 3.985 3.985 1.795 0.000 -0.000 0.000 3/19440 270.0 3.826 3.826 1.723 0.000 -0.000 0.000 3/19440 280.0 3.680 3.680 1.657 0.000 -0.000 0.000 3/19440 290.0 3.545 3.545 1.595 0.000 -0.000 0.000 3/19440 300.0 3.420 3.420 1.539 0.000 -0.000 0.000 3/19440 310.0 3.303 3.303 1.486 0.000 -0.000 0.000 3/19440 320.0 3.195 3.195 1.437 0.000 -0.000 0.000 3/19440 330.0 3.093 3.093 1.391 0.000 -0.000 0.000 3/19440 340.0 2.998 2.998 1.348 0.000 -0.000 0.000 3/19440 350.0 2.909 2.909 1.308 0.000 -0.000 0.000 3/19440 360.0 2.825 2.825 1.270 0.000 -0.000 0.000 3/19440 370.0 2.746 2.746 1.234 0.000 -0.000 0.000 3/19440 380.0 2.671 2.671 1.200 0.000 -0.000 0.000 3/19440 390.0 2.601 2.601 1.168 0.000 -0.000 0.000 3/19440 400.0 2.534 2.534 1.138 0.000 -0.000 0.000 3/19440 410.0 2.470 2.470 1.109 0.000 -0.000 0.000 3/19440 420.0 2.410 2.410 1.082 0.000 -0.000 0.000 3/19440 430.0 2.352 2.352 1.056 0.000 -0.000 0.000 3/19440 440.0 2.297 2.297 1.031 0.000 -0.000 0.000 3/19440 450.0 2.245 2.245 1.008 0.000 -0.000 0.000 3/19440 460.0 2.195 2.195 0.985 0.000 -0.000 0.000 3/19440 470.0 2.148 2.148 0.964 0.000 -0.000 0.000 3/19440 480.0 2.102 2.102 0.943 0.000 -0.000 0.000 3/19440 490.0 2.058 2.058 0.923 0.000 -0.000 0.000 3/19440 500.0 2.017 2.017 0.905 0.000 -0.000 0.000 3/19440 510.0 1.976 1.976 0.886 0.000 -0.000 0.000 3/19440 520.0 1.938 1.938 0.869 0.000 -0.000 0.000 3/19440 530.0 1.901 1.901 0.852 0.000 -0.000 0.000 3/19440 540.0 1.865 1.865 0.836 0.000 -0.000 0.000 3/19440 550.0 1.831 1.831 0.821 0.000 -0.000 0.000 3/19440 560.0 1.797 1.797 0.806 0.000 -0.000 0.000 3/19440 570.0 1.766 1.766 0.791 0.000 -0.000 0.000 3/19440 580.0 1.735 1.735 0.778 0.000 -0.000 0.000 3/19440 590.0 1.705 1.705 0.764 0.000 -0.000 0.000 3/19440 600.0 1.676 1.676 0.751 0.000 -0.000 0.000 3/19440 610.0 1.648 1.648 0.739 0.000 -0.000 0.000 3/19440 620.0 1.622 1.622 0.727 0.000 -0.000 0.000 3/19440 630.0 1.596 1.596 0.715 0.000 -0.000 0.000 3/19440 640.0 1.570 1.570 0.704 0.000 -0.000 0.000 3/19440 650.0 1.546 1.546 0.693 0.000 -0.000 0.000 3/19440 660.0 1.522 1.522 0.682 0.000 -0.000 0.000 3/19440 670.0 1.500 1.500 0.672 0.000 -0.000 0.000 3/19440 680.0 1.477 1.477 0.662 0.000 -0.000 0.000 3/19440 690.0 1.456 1.456 0.652 0.000 -0.000 0.000 3/19440 700.0 1.435 1.435 0.643 0.000 -0.000 0.000 3/19440 710.0 1.414 1.414 0.634 0.000 -0.000 0.000 3/19440 720.0 1.395 1.395 0.625 0.000 -0.000 0.000 3/19440 730.0 1.375 1.375 0.616 0.000 -0.000 0.000 3/19440 740.0 1.357 1.357 0.608 0.000 -0.000 0.000 3/19440 750.0 1.339 1.339 0.599 0.000 -0.000 0.000 3/19440 760.0 1.321 1.321 0.592 0.000 -0.000 0.000 3/19440 770.0 1.304 1.304 0.584 0.000 -0.000 0.000 3/19440 780.0 1.287 1.287 0.576 0.000 -0.000 0.000 3/19440 790.0 1.270 1.270 0.569 0.000 -0.000 0.000 3/19440 800.0 1.254 1.254 0.562 0.000 -0.000 0.000 3/19440 810.0 1.239 1.239 0.555 0.000 -0.000 0.000 3/19440 820.0 1.224 1.224 0.548 0.000 -0.000 0.000 3/19440 830.0 1.209 1.209 0.541 0.000 -0.000 0.000 3/19440 840.0 1.194 1.194 0.535 0.000 -0.000 0.000 3/19440 850.0 1.180 1.180 0.528 0.000 -0.000 0.000 3/19440 860.0 1.167 1.167 0.522 0.000 -0.000 0.000 3/19440 870.0 1.153 1.153 0.516 0.000 -0.000 0.000 3/19440 880.0 1.140 1.140 0.510 0.000 -0.000 0.000 3/19440 890.0 1.127 1.127 0.505 0.000 -0.000 0.000 3/19440 900.0 1.115 1.115 0.499 0.000 -0.000 0.000 3/19440 910.0 1.102 1.102 0.493 0.000 -0.000 0.000 3/19440 920.0 1.090 1.090 0.488 0.000 -0.000 0.000 3/19440 930.0 1.079 1.079 0.483 0.000 -0.000 0.000 3/19440 940.0 1.067 1.067 0.478 0.000 -0.000 0.000 3/19440 950.0 1.056 1.056 0.473 0.000 -0.000 0.000 3/19440 960.0 1.045 1.045 0.468 0.000 -0.000 0.000 3/19440 970.0 1.034 1.034 0.463 0.000 -0.000 0.000 3/19440 980.0 1.023 1.023 0.458 0.000 -0.000 0.000 3/19440 990.0 1.013 1.013 0.453 0.000 -0.000 0.000 3/19440 1000.0 1.003 1.003 0.449 0.000 -0.000 0.000 3/19440 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:27:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|