----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:25:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.747907015000000 2.747907015000000 5.573369110000000 b 2.747907015000000 -2.747907015000000 5.573369110000000 c 2.747907015000000 2.747907015000000 -5.573369110000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 *3 S 0.99745062647104 0.49745062647104 0.50000000000000 32.065 4 S 0.24745062647104 0.24745062647104 0.00000000000000 32.065 5 S 0.50254937352896 0.00254937352896 0.50000000000000 32.065 6 S 0.75254937352896 0.75254937352896 0.00000000000000 32.065 *7 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 8 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.495814030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.495814030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.146738220000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 3 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 4 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 *5 S 0.00000000000000 0.50000000000000 0.49745062647104 32.065 > 3 6 S 0.00000000000000 0.00000000000000 0.24745062647104 32.065 > 4 7 S 0.00000000000000 0.50000000000000 0.00254937352896 32.065 > 5 8 S 0.50000000000000 0.50000000000000 0.25254937352896 32.065 > 6 9 S 0.50000000000000 0.00000000000000 0.99745062647104 32.065 > 3 10 S 0.50000000000000 0.50000000000000 0.74745062647104 32.065 > 4 11 S 0.50000000000000 0.00000000000000 0.50254937352896 32.065 > 5 12 S 0.00000000000000 0.00000000000000 0.75254937352896 32.065 > 6 *13 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 7 14 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 8 15 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 7 16 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.487442090000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.487442090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.146738220000000 Atomic positions (fractional): *1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 2 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 2 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 2 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 2 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 2 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 2 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 2 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 2 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 2 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 2 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 2 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 2 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 2 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 2 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 2 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 2 *37 S 0.00000000000000 0.16666666666667 0.49745062647104 32.065 > 3 38 S 0.33333333333333 0.16666666666667 0.49745062647104 32.065 > 3 39 S 0.66666666666667 0.16666666666667 0.49745062647104 32.065 > 3 40 S 0.00000000000000 0.50000000000000 0.49745062647104 32.065 > 3 41 S 0.33333333333333 0.50000000000000 0.49745062647104 32.065 > 3 42 S 0.66666666666667 0.50000000000000 0.49745062647104 32.065 > 3 43 S 0.00000000000000 0.83333333333333 0.49745062647104 32.065 > 3 44 S 0.33333333333333 0.83333333333333 0.49745062647104 32.065 > 3 45 S 0.66666666666667 0.83333333333333 0.49745062647104 32.065 > 3 46 S 0.00000000000000 0.00000000000000 0.24745062647104 32.065 > 4 47 S 0.33333333333333 0.00000000000000 0.24745062647104 32.065 > 4 48 S 0.66666666666667 0.00000000000000 0.24745062647104 32.065 > 4 49 S 0.00000000000000 0.33333333333333 0.24745062647104 32.065 > 4 50 S 0.33333333333333 0.33333333333333 0.24745062647104 32.065 > 4 51 S 0.66666666666667 0.33333333333333 0.24745062647104 32.065 > 4 52 S 0.00000000000000 0.66666666666667 0.24745062647104 32.065 > 4 53 S 0.33333333333333 0.66666666666667 0.24745062647104 32.065 > 4 54 S 0.66666666666667 0.66666666666667 0.24745062647104 32.065 > 4 55 S 0.00000000000000 0.16666666666667 0.00254937352896 32.065 > 5 56 S 0.33333333333333 0.16666666666667 0.00254937352896 32.065 > 5 57 S 0.66666666666667 0.16666666666667 0.00254937352896 32.065 > 5 58 S 0.00000000000000 0.50000000000000 0.00254937352896 32.065 > 5 59 S 0.33333333333333 0.50000000000000 0.00254937352896 32.065 > 5 60 S 0.66666666666667 0.50000000000000 0.00254937352896 32.065 > 5 61 S 0.00000000000000 0.83333333333333 0.00254937352896 32.065 > 5 62 S 0.33333333333333 0.83333333333333 0.00254937352896 32.065 > 5 63 S 0.66666666666667 0.83333333333333 0.00254937352896 32.065 > 5 64 S 0.16666666666667 0.16666666666667 0.25254937352896 32.065 > 6 65 S 0.50000000000000 0.16666666666667 0.25254937352896 32.065 > 6 66 S 0.83333333333333 0.16666666666667 0.25254937352896 32.065 > 6 67 S 0.16666666666667 0.50000000000000 0.25254937352896 32.065 > 6 68 S 0.50000000000000 0.50000000000000 0.25254937352896 32.065 > 6 69 S 0.83333333333333 0.50000000000000 0.25254937352896 32.065 > 6 70 S 0.16666666666667 0.83333333333333 0.25254937352896 32.065 > 6 71 S 0.50000000000000 0.83333333333333 0.25254937352896 32.065 > 6 72 S 0.83333333333333 0.83333333333333 0.25254937352896 32.065 > 6 73 S 0.16666666666667 0.00000000000000 0.99745062647104 32.065 > 3 74 S 0.50000000000000 0.00000000000000 0.99745062647104 32.065 > 3 75 S 0.83333333333333 0.00000000000000 0.99745062647104 32.065 > 3 76 S 0.16666666666667 0.33333333333333 0.99745062647104 32.065 > 3 77 S 0.50000000000000 0.33333333333333 0.99745062647104 32.065 > 3 78 S 0.83333333333333 0.33333333333333 0.99745062647104 32.065 > 3 79 S 0.16666666666667 0.66666666666667 0.99745062647104 32.065 > 3 80 S 0.50000000000000 0.66666666666667 0.99745062647104 32.065 > 3 81 S 0.83333333333333 0.66666666666667 0.99745062647104 32.065 > 3 82 S 0.16666666666667 0.16666666666667 0.74745062647104 32.065 > 4 83 S 0.50000000000000 0.16666666666667 0.74745062647104 32.065 > 4 84 S 0.83333333333333 0.16666666666667 0.74745062647104 32.065 > 4 85 S 0.16666666666667 0.50000000000000 0.74745062647104 32.065 > 4 86 S 0.50000000000000 0.50000000000000 0.74745062647104 32.065 > 4 87 S 0.83333333333333 0.50000000000000 0.74745062647104 32.065 > 4 88 S 0.16666666666667 0.83333333333333 0.74745062647104 32.065 > 4 89 S 0.50000000000000 0.83333333333333 0.74745062647104 32.065 > 4 90 S 0.83333333333333 0.83333333333333 0.74745062647104 32.065 > 4 91 S 0.16666666666667 0.00000000000000 0.50254937352896 32.065 > 5 92 S 0.50000000000000 0.00000000000000 0.50254937352896 32.065 > 5 93 S 0.83333333333333 0.00000000000000 0.50254937352896 32.065 > 5 94 S 0.16666666666667 0.33333333333333 0.50254937352896 32.065 > 5 95 S 0.50000000000000 0.33333333333333 0.50254937352896 32.065 > 5 96 S 0.83333333333333 0.33333333333333 0.50254937352896 32.065 > 5 97 S 0.16666666666667 0.66666666666667 0.50254937352896 32.065 > 5 98 S 0.50000000000000 0.66666666666667 0.50254937352896 32.065 > 5 99 S 0.83333333333333 0.66666666666667 0.50254937352896 32.065 > 5 100 S 0.00000000000000 0.00000000000000 0.75254937352896 32.065 > 6 101 S 0.33333333333333 0.00000000000000 0.75254937352896 32.065 > 6 102 S 0.66666666666667 0.00000000000000 0.75254937352896 32.065 > 6 103 S 0.00000000000000 0.33333333333333 0.75254937352896 32.065 > 6 104 S 0.33333333333333 0.33333333333333 0.75254937352896 32.065 > 6 105 S 0.66666666666667 0.33333333333333 0.75254937352896 32.065 > 6 106 S 0.00000000000000 0.66666666666667 0.75254937352896 32.065 > 6 107 S 0.33333333333333 0.66666666666667 0.75254937352896 32.065 > 6 108 S 0.66666666666667 0.66666666666667 0.75254937352896 32.065 > 6 *109 Sm 0.00000000000000 0.16666666666667 0.25000000000000 150.360 > 7 110 Sm 0.33333333333333 0.16666666666667 0.25000000000000 150.360 > 7 111 Sm 0.66666666666667 0.16666666666667 0.25000000000000 150.360 > 7 112 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 7 113 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 7 114 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 7 115 Sm 0.00000000000000 0.83333333333333 0.25000000000000 150.360 > 7 116 Sm 0.33333333333333 0.83333333333333 0.25000000000000 150.360 > 7 117 Sm 0.66666666666667 0.83333333333333 0.25000000000000 150.360 > 7 118 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 8 119 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 8 120 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 8 121 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 8 122 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 8 123 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 8 124 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 8 125 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 8 126 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 8 127 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 7 128 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 7 129 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 7 130 Sm 0.16666666666667 0.33333333333333 0.75000000000000 150.360 > 7 131 Sm 0.50000000000000 0.33333333333333 0.75000000000000 150.360 > 7 132 Sm 0.83333333333333 0.33333333333333 0.75000000000000 150.360 > 7 133 Sm 0.16666666666667 0.66666666666667 0.75000000000000 150.360 > 7 134 Sm 0.50000000000000 0.66666666666667 0.75000000000000 150.360 > 7 135 Sm 0.83333333333333 0.66666666666667 0.75000000000000 150.360 > 7 136 Sm 0.16666666666667 0.16666666666667 0.50000000000000 150.360 > 8 137 Sm 0.50000000000000 0.16666666666667 0.50000000000000 150.360 > 8 138 Sm 0.83333333333333 0.16666666666667 0.50000000000000 150.360 > 8 139 Sm 0.16666666666667 0.50000000000000 0.50000000000000 150.360 > 8 140 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 8 141 Sm 0.83333333333333 0.50000000000000 0.50000000000000 150.360 > 8 142 Sm 0.16666666666667 0.83333333333333 0.50000000000000 150.360 > 8 143 Sm 0.50000000000000 0.83333333333333 0.50000000000000 150.360 > 8 144 Sm 0.83333333333333 0.83333333333333 0.50000000000000 150.360 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7503238 0.0000000 0.0000000 0.0000000 6.7503238 0.0000000 0.0000000 0.0000000 6.2783646 -------------------------- Born effective charges -------------------------- 1 Li 1.2044923 0.0000000 0.0000000 0.0000000 1.2044923 0.0000000 0.0000000 0.0000000 1.3260655 2 Li 1.2044923 0.0000000 0.0000000 0.0000000 1.2044923 0.0000000 0.0000000 0.0000000 1.3260655 3 S -3.9583640 0.0000000 0.0000000 0.0000000 -1.7726825 0.0000000 0.0000000 0.0000000 -2.5464423 4 S -1.7726825 0.0000000 0.0000000 0.0000000 -3.9583640 0.0000000 0.0000000 0.0000000 -2.5464423 5 S -1.7726825 0.0000000 0.0000000 0.0000000 -3.9583640 0.0000000 0.0000000 0.0000000 -2.5464423 6 S -3.9583640 0.0000000 0.0000000 0.0000000 -1.7726825 0.0000000 0.0000000 0.0000000 -2.5464423 7 Sm 4.5265542 0.0000000 0.0000000 0.0000000 4.5265542 0.0000000 0.0000000 0.0000000 3.7668190 8 Sm 4.5265542 0.0000000 0.0000000 0.0000000 4.5265542 0.0000000 0.0000000 0.0000000 3.7668190 ---------------------------------------------------------------------------- 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): 0.012 Solver_block: 80 / 80 - Time: 0.365 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.385 --------------------------------- 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 09:25:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:25:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.747907015000000 2.747907015000000 5.573369110000000 b 2.747907015000000 -2.747907015000000 5.573369110000000 c 2.747907015000000 2.747907015000000 -5.573369110000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 S 0.99745062647104 0.49745062647104 0.50000000000000 32.065 4 S 0.24745062647104 0.24745062647104 0.00000000000000 32.065 5 S 0.50254937352896 0.00254937352896 0.50000000000000 32.065 6 S 0.75254937352896 0.75254937352896 0.00000000000000 32.065 7 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 8 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.487442090000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.487442090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.146738220000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 10 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 10 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 10 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 10 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 10 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 10 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 10 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 10 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 10 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 37 S 0.00000000000000 0.16666666666667 0.49745062647104 32.065 > 37 38 S 0.33333333333333 0.16666666666667 0.49745062647104 32.065 > 37 39 S 0.66666666666667 0.16666666666667 0.49745062647104 32.065 > 37 40 S 0.00000000000000 0.50000000000000 0.49745062647104 32.065 > 37 41 S 0.33333333333333 0.50000000000000 0.49745062647104 32.065 > 37 42 S 0.66666666666667 0.50000000000000 0.49745062647104 32.065 > 37 43 S 0.00000000000000 0.83333333333333 0.49745062647104 32.065 > 37 44 S 0.33333333333333 0.83333333333333 0.49745062647104 32.065 > 37 45 S 0.66666666666667 0.83333333333333 0.49745062647104 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.24745062647104 32.065 > 46 47 S 0.33333333333333 0.00000000000000 0.24745062647104 32.065 > 46 48 S 0.66666666666667 0.00000000000000 0.24745062647104 32.065 > 46 49 S 0.00000000000000 0.33333333333333 0.24745062647104 32.065 > 46 50 S 0.33333333333333 0.33333333333333 0.24745062647104 32.065 > 46 51 S 0.66666666666667 0.33333333333333 0.24745062647104 32.065 > 46 52 S 0.00000000000000 0.66666666666667 0.24745062647104 32.065 > 46 53 S 0.33333333333333 0.66666666666667 0.24745062647104 32.065 > 46 54 S 0.66666666666667 0.66666666666667 0.24745062647104 32.065 > 46 55 S 0.00000000000000 0.16666666666667 0.00254937352896 32.065 > 55 56 S 0.33333333333333 0.16666666666667 0.00254937352896 32.065 > 55 57 S 0.66666666666667 0.16666666666667 0.00254937352896 32.065 > 55 58 S 0.00000000000000 0.50000000000000 0.00254937352896 32.065 > 55 59 S 0.33333333333333 0.50000000000000 0.00254937352896 32.065 > 55 60 S 0.66666666666667 0.50000000000000 0.00254937352896 32.065 > 55 61 S 0.00000000000000 0.83333333333333 0.00254937352896 32.065 > 55 62 S 0.33333333333333 0.83333333333333 0.00254937352896 32.065 > 55 63 S 0.66666666666667 0.83333333333333 0.00254937352896 32.065 > 55 64 S 0.16666666666667 0.16666666666667 0.25254937352896 32.065 > 64 65 S 0.50000000000000 0.16666666666667 0.25254937352896 32.065 > 64 66 S 0.83333333333333 0.16666666666667 0.25254937352896 32.065 > 64 67 S 0.16666666666667 0.50000000000000 0.25254937352896 32.065 > 64 68 S 0.50000000000000 0.50000000000000 0.25254937352896 32.065 > 64 69 S 0.83333333333333 0.50000000000000 0.25254937352896 32.065 > 64 70 S 0.16666666666667 0.83333333333333 0.25254937352896 32.065 > 64 71 S 0.50000000000000 0.83333333333333 0.25254937352896 32.065 > 64 72 S 0.83333333333333 0.83333333333333 0.25254937352896 32.065 > 64 73 S 0.16666666666667 0.00000000000000 0.99745062647104 32.065 > 37 74 S 0.50000000000000 0.00000000000000 0.99745062647104 32.065 > 37 75 S 0.83333333333333 0.00000000000000 0.99745062647104 32.065 > 37 76 S 0.16666666666667 0.33333333333333 0.99745062647104 32.065 > 37 77 S 0.50000000000000 0.33333333333333 0.99745062647104 32.065 > 37 78 S 0.83333333333333 0.33333333333333 0.99745062647104 32.065 > 37 79 S 0.16666666666667 0.66666666666667 0.99745062647104 32.065 > 37 80 S 0.50000000000000 0.66666666666667 0.99745062647104 32.065 > 37 81 S 0.83333333333333 0.66666666666667 0.99745062647104 32.065 > 37 82 S 0.16666666666667 0.16666666666667 0.74745062647104 32.065 > 46 83 S 0.50000000000000 0.16666666666667 0.74745062647104 32.065 > 46 84 S 0.83333333333333 0.16666666666667 0.74745062647104 32.065 > 46 85 S 0.16666666666667 0.50000000000000 0.74745062647104 32.065 > 46 86 S 0.50000000000000 0.50000000000000 0.74745062647104 32.065 > 46 87 S 0.83333333333333 0.50000000000000 0.74745062647104 32.065 > 46 88 S 0.16666666666667 0.83333333333333 0.74745062647104 32.065 > 46 89 S 0.50000000000000 0.83333333333333 0.74745062647104 32.065 > 46 90 S 0.83333333333333 0.83333333333333 0.74745062647104 32.065 > 46 91 S 0.16666666666667 0.00000000000000 0.50254937352896 32.065 > 55 92 S 0.50000000000000 0.00000000000000 0.50254937352896 32.065 > 55 93 S 0.83333333333333 0.00000000000000 0.50254937352896 32.065 > 55 94 S 0.16666666666667 0.33333333333333 0.50254937352896 32.065 > 55 95 S 0.50000000000000 0.33333333333333 0.50254937352896 32.065 > 55 96 S 0.83333333333333 0.33333333333333 0.50254937352896 32.065 > 55 97 S 0.16666666666667 0.66666666666667 0.50254937352896 32.065 > 55 98 S 0.50000000000000 0.66666666666667 0.50254937352896 32.065 > 55 99 S 0.83333333333333 0.66666666666667 0.50254937352896 32.065 > 55 100 S 0.00000000000000 0.00000000000000 0.75254937352896 32.065 > 64 101 S 0.33333333333333 0.00000000000000 0.75254937352896 32.065 > 64 102 S 0.66666666666667 0.00000000000000 0.75254937352896 32.065 > 64 103 S 0.00000000000000 0.33333333333333 0.75254937352896 32.065 > 64 104 S 0.33333333333333 0.33333333333333 0.75254937352896 32.065 > 64 105 S 0.66666666666667 0.33333333333333 0.75254937352896 32.065 > 64 106 S 0.00000000000000 0.66666666666667 0.75254937352896 32.065 > 64 107 S 0.33333333333333 0.66666666666667 0.75254937352896 32.065 > 64 108 S 0.66666666666667 0.66666666666667 0.75254937352896 32.065 > 64 109 Sm 0.00000000000000 0.16666666666667 0.25000000000000 150.360 > 109 110 Sm 0.33333333333333 0.16666666666667 0.25000000000000 150.360 > 109 111 Sm 0.66666666666667 0.16666666666667 0.25000000000000 150.360 > 109 112 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 109 113 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 109 114 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 109 115 Sm 0.00000000000000 0.83333333333333 0.25000000000000 150.360 > 109 116 Sm 0.33333333333333 0.83333333333333 0.25000000000000 150.360 > 109 117 Sm 0.66666666666667 0.83333333333333 0.25000000000000 150.360 > 109 118 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 118 119 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 118 120 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 118 121 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 118 122 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 118 123 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 118 124 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 118 125 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 118 126 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 118 127 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 109 128 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 109 129 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 109 130 Sm 0.16666666666667 0.33333333333333 0.75000000000000 150.360 > 109 131 Sm 0.50000000000000 0.33333333333333 0.75000000000000 150.360 > 109 132 Sm 0.83333333333333 0.33333333333333 0.75000000000000 150.360 > 109 133 Sm 0.16666666666667 0.66666666666667 0.75000000000000 150.360 > 109 134 Sm 0.50000000000000 0.66666666666667 0.75000000000000 150.360 > 109 135 Sm 0.83333333333333 0.66666666666667 0.75000000000000 150.360 > 109 136 Sm 0.16666666666667 0.16666666666667 0.50000000000000 150.360 > 118 137 Sm 0.50000000000000 0.16666666666667 0.50000000000000 150.360 > 118 138 Sm 0.83333333333333 0.16666666666667 0.50000000000000 150.360 > 118 139 Sm 0.16666666666667 0.50000000000000 0.50000000000000 150.360 > 118 140 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 118 141 Sm 0.83333333333333 0.50000000000000 0.50000000000000 150.360 > 118 142 Sm 0.16666666666667 0.83333333333333 0.50000000000000 150.360 > 118 143 Sm 0.50000000000000 0.83333333333333 0.50000000000000 150.360 > 118 144 Sm 0.83333333333333 0.83333333333333 0.50000000000000 150.360 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7503238 0.0000000 0.0000000 0.0000000 6.7503238 0.0000000 0.0000000 0.0000000 6.2783646 -------------------------- Born effective charges -------------------------- 1 Li 1.2044923 0.0000000 0.0000000 0.0000000 1.2044923 0.0000000 0.0000000 0.0000000 1.3260655 2 Li 1.2044923 0.0000000 0.0000000 0.0000000 1.2044923 0.0000000 0.0000000 0.0000000 1.3260655 3 S -3.9583640 0.0000000 0.0000000 0.0000000 -1.7726825 0.0000000 0.0000000 0.0000000 -2.5464423 4 S -1.7726825 0.0000000 0.0000000 0.0000000 -3.9583640 0.0000000 0.0000000 0.0000000 -2.5464423 5 S -1.7726825 0.0000000 0.0000000 0.0000000 -3.9583640 0.0000000 0.0000000 0.0000000 -2.5464423 6 S -3.9583640 0.0000000 0.0000000 0.0000000 -1.7726825 0.0000000 0.0000000 0.0000000 -2.5464423 7 Sm 4.5265542 0.0000000 0.0000000 0.0000000 4.5265542 0.0000000 0.0000000 0.0000000 3.7668190 8 Sm 4.5265542 0.0000000 0.0000000 0.0000000 4.5265542 0.0000000 0.0000000 0.0000000 3.7668190 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:25:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:25:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.747907015000000 2.747907015000000 5.573369110000000 b 2.747907015000000 -2.747907015000000 5.573369110000000 c 2.747907015000000 2.747907015000000 -5.573369110000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 S 0.99745062647104 0.49745062647104 0.50000000000000 32.065 4 S 0.24745062647104 0.24745062647104 0.00000000000000 32.065 5 S 0.50254937352896 0.00254937352896 0.50000000000000 32.065 6 S 0.75254937352896 0.75254937352896 0.00000000000000 32.065 7 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 8 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.487442090000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.487442090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.146738220000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 10 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 10 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 10 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 10 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 10 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 10 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 10 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 10 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 10 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 37 S 0.00000000000000 0.16666666666667 0.49745062647104 32.065 > 37 38 S 0.33333333333333 0.16666666666667 0.49745062647104 32.065 > 37 39 S 0.66666666666667 0.16666666666667 0.49745062647104 32.065 > 37 40 S 0.00000000000000 0.50000000000000 0.49745062647104 32.065 > 37 41 S 0.33333333333333 0.50000000000000 0.49745062647104 32.065 > 37 42 S 0.66666666666667 0.50000000000000 0.49745062647104 32.065 > 37 43 S 0.00000000000000 0.83333333333333 0.49745062647104 32.065 > 37 44 S 0.33333333333333 0.83333333333333 0.49745062647104 32.065 > 37 45 S 0.66666666666667 0.83333333333333 0.49745062647104 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.24745062647104 32.065 > 46 47 S 0.33333333333333 0.00000000000000 0.24745062647104 32.065 > 46 48 S 0.66666666666667 0.00000000000000 0.24745062647104 32.065 > 46 49 S 0.00000000000000 0.33333333333333 0.24745062647104 32.065 > 46 50 S 0.33333333333333 0.33333333333333 0.24745062647104 32.065 > 46 51 S 0.66666666666667 0.33333333333333 0.24745062647104 32.065 > 46 52 S 0.00000000000000 0.66666666666667 0.24745062647104 32.065 > 46 53 S 0.33333333333333 0.66666666666667 0.24745062647104 32.065 > 46 54 S 0.66666666666667 0.66666666666667 0.24745062647104 32.065 > 46 55 S 0.00000000000000 0.16666666666667 0.00254937352896 32.065 > 55 56 S 0.33333333333333 0.16666666666667 0.00254937352896 32.065 > 55 57 S 0.66666666666667 0.16666666666667 0.00254937352896 32.065 > 55 58 S 0.00000000000000 0.50000000000000 0.00254937352896 32.065 > 55 59 S 0.33333333333333 0.50000000000000 0.00254937352896 32.065 > 55 60 S 0.66666666666667 0.50000000000000 0.00254937352896 32.065 > 55 61 S 0.00000000000000 0.83333333333333 0.00254937352896 32.065 > 55 62 S 0.33333333333333 0.83333333333333 0.00254937352896 32.065 > 55 63 S 0.66666666666667 0.83333333333333 0.00254937352896 32.065 > 55 64 S 0.16666666666667 0.16666666666667 0.25254937352896 32.065 > 64 65 S 0.50000000000000 0.16666666666667 0.25254937352896 32.065 > 64 66 S 0.83333333333333 0.16666666666667 0.25254937352896 32.065 > 64 67 S 0.16666666666667 0.50000000000000 0.25254937352896 32.065 > 64 68 S 0.50000000000000 0.50000000000000 0.25254937352896 32.065 > 64 69 S 0.83333333333333 0.50000000000000 0.25254937352896 32.065 > 64 70 S 0.16666666666667 0.83333333333333 0.25254937352896 32.065 > 64 71 S 0.50000000000000 0.83333333333333 0.25254937352896 32.065 > 64 72 S 0.83333333333333 0.83333333333333 0.25254937352896 32.065 > 64 73 S 0.16666666666667 0.00000000000000 0.99745062647104 32.065 > 37 74 S 0.50000000000000 0.00000000000000 0.99745062647104 32.065 > 37 75 S 0.83333333333333 0.00000000000000 0.99745062647104 32.065 > 37 76 S 0.16666666666667 0.33333333333333 0.99745062647104 32.065 > 37 77 S 0.50000000000000 0.33333333333333 0.99745062647104 32.065 > 37 78 S 0.83333333333333 0.33333333333333 0.99745062647104 32.065 > 37 79 S 0.16666666666667 0.66666666666667 0.99745062647104 32.065 > 37 80 S 0.50000000000000 0.66666666666667 0.99745062647104 32.065 > 37 81 S 0.83333333333333 0.66666666666667 0.99745062647104 32.065 > 37 82 S 0.16666666666667 0.16666666666667 0.74745062647104 32.065 > 46 83 S 0.50000000000000 0.16666666666667 0.74745062647104 32.065 > 46 84 S 0.83333333333333 0.16666666666667 0.74745062647104 32.065 > 46 85 S 0.16666666666667 0.50000000000000 0.74745062647104 32.065 > 46 86 S 0.50000000000000 0.50000000000000 0.74745062647104 32.065 > 46 87 S 0.83333333333333 0.50000000000000 0.74745062647104 32.065 > 46 88 S 0.16666666666667 0.83333333333333 0.74745062647104 32.065 > 46 89 S 0.50000000000000 0.83333333333333 0.74745062647104 32.065 > 46 90 S 0.83333333333333 0.83333333333333 0.74745062647104 32.065 > 46 91 S 0.16666666666667 0.00000000000000 0.50254937352896 32.065 > 55 92 S 0.50000000000000 0.00000000000000 0.50254937352896 32.065 > 55 93 S 0.83333333333333 0.00000000000000 0.50254937352896 32.065 > 55 94 S 0.16666666666667 0.33333333333333 0.50254937352896 32.065 > 55 95 S 0.50000000000000 0.33333333333333 0.50254937352896 32.065 > 55 96 S 0.83333333333333 0.33333333333333 0.50254937352896 32.065 > 55 97 S 0.16666666666667 0.66666666666667 0.50254937352896 32.065 > 55 98 S 0.50000000000000 0.66666666666667 0.50254937352896 32.065 > 55 99 S 0.83333333333333 0.66666666666667 0.50254937352896 32.065 > 55 100 S 0.00000000000000 0.00000000000000 0.75254937352896 32.065 > 64 101 S 0.33333333333333 0.00000000000000 0.75254937352896 32.065 > 64 102 S 0.66666666666667 0.00000000000000 0.75254937352896 32.065 > 64 103 S 0.00000000000000 0.33333333333333 0.75254937352896 32.065 > 64 104 S 0.33333333333333 0.33333333333333 0.75254937352896 32.065 > 64 105 S 0.66666666666667 0.33333333333333 0.75254937352896 32.065 > 64 106 S 0.00000000000000 0.66666666666667 0.75254937352896 32.065 > 64 107 S 0.33333333333333 0.66666666666667 0.75254937352896 32.065 > 64 108 S 0.66666666666667 0.66666666666667 0.75254937352896 32.065 > 64 109 Sm 0.00000000000000 0.16666666666667 0.25000000000000 150.360 > 109 110 Sm 0.33333333333333 0.16666666666667 0.25000000000000 150.360 > 109 111 Sm 0.66666666666667 0.16666666666667 0.25000000000000 150.360 > 109 112 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 109 113 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 109 114 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 109 115 Sm 0.00000000000000 0.83333333333333 0.25000000000000 150.360 > 109 116 Sm 0.33333333333333 0.83333333333333 0.25000000000000 150.360 > 109 117 Sm 0.66666666666667 0.83333333333333 0.25000000000000 150.360 > 109 118 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 118 119 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 118 120 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 118 121 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 118 122 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 118 123 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 118 124 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 118 125 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 118 126 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 118 127 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 109 128 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 109 129 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 109 130 Sm 0.16666666666667 0.33333333333333 0.75000000000000 150.360 > 109 131 Sm 0.50000000000000 0.33333333333333 0.75000000000000 150.360 > 109 132 Sm 0.83333333333333 0.33333333333333 0.75000000000000 150.360 > 109 133 Sm 0.16666666666667 0.66666666666667 0.75000000000000 150.360 > 109 134 Sm 0.50000000000000 0.66666666666667 0.75000000000000 150.360 > 109 135 Sm 0.83333333333333 0.66666666666667 0.75000000000000 150.360 > 109 136 Sm 0.16666666666667 0.16666666666667 0.50000000000000 150.360 > 118 137 Sm 0.50000000000000 0.16666666666667 0.50000000000000 150.360 > 118 138 Sm 0.83333333333333 0.16666666666667 0.50000000000000 150.360 > 118 139 Sm 0.16666666666667 0.50000000000000 0.50000000000000 150.360 > 118 140 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 118 141 Sm 0.83333333333333 0.50000000000000 0.50000000000000 150.360 > 118 142 Sm 0.16666666666667 0.83333333333333 0.50000000000000 150.360 > 118 143 Sm 0.50000000000000 0.83333333333333 0.50000000000000 150.360 > 118 144 Sm 0.83333333333333 0.83333333333333 0.50000000000000 150.360 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7503238 0.0000000 0.0000000 0.0000000 6.7503238 0.0000000 0.0000000 0.0000000 6.2783646 -------------------------- Born effective charges -------------------------- 1 Li 1.2044923 0.0000000 0.0000000 0.0000000 1.2044923 0.0000000 0.0000000 0.0000000 1.3260655 2 Li 1.2044923 0.0000000 0.0000000 0.0000000 1.2044923 0.0000000 0.0000000 0.0000000 1.3260655 3 S -3.9583640 0.0000000 0.0000000 0.0000000 -1.7726825 0.0000000 0.0000000 0.0000000 -2.5464423 4 S -1.7726825 0.0000000 0.0000000 0.0000000 -3.9583640 0.0000000 0.0000000 0.0000000 -2.5464423 5 S -1.7726825 0.0000000 0.0000000 0.0000000 -3.9583640 0.0000000 0.0000000 0.0000000 -2.5464423 6 S -3.9583640 0.0000000 0.0000000 0.0000000 -1.7726825 0.0000000 0.0000000 0.0000000 -2.5464423 7 Sm 4.5265542 0.0000000 0.0000000 0.0000000 4.5265542 0.0000000 0.0000000 0.0000000 3.7668190 8 Sm 4.5265542 0.0000000 0.0000000 0.0000000 4.5265542 0.0000000 0.0000000 0.0000000 3.7668190 ---------------------------------------------------------------------------- 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 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.75, Number of G-points: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 -0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 -0.000 0.000) 0.000 4.006 ( 0.000 -0.000 -0.000) 0.000 4.065 ( -0.000 0.000 0.000) 0.000 4.704 ( 0.000 -0.000 -0.000) 0.000 4.704 ( -0.000 0.000 0.000) 0.000 5.009 ( 0.000 0.000 0.000) 0.000 5.009 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 6.862 ( -0.000 0.000 -0.000) 0.000 7.014 ( -0.000 -0.000 -0.000) 0.000 7.495 ( 0.000 -0.000 0.000) 0.000 7.944 ( 0.000 0.000 -0.000) 0.000 7.944 ( 0.000 0.000 0.000) 0.000 8.231 ( 0.000 -0.000 0.000) 0.000 8.231 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 15.866 15.866 0.000) 22.438 0.986 ( 22.990 22.990 0.000) 32.512 1.460 ( 33.414 33.414 0.000) 47.254 2.512 ( 7.150 7.150 0.000) 10.111 2.658 ( 12.488 12.488 0.000) 17.661 2.823 ( -1.599 -1.599 -0.000) 2.261 3.143 ( -1.554 -1.554 -0.000) 2.198 3.436 ( -0.934 -0.934 -0.000) 1.321 3.509 ( 14.747 14.747 0.000) 20.855 3.946 ( 4.365 4.365 0.000) 6.174 4.006 ( 0.543 0.543 0.000) 0.768 4.061 ( -0.008 -0.008 -0.000) 0.011 4.976 ( 12.318 12.318 0.000) 17.421 5.038 ( 2.846 2.846 0.000) 4.025 5.170 ( 8.112 8.112 0.000) 11.472 5.407 ( 5.251 5.251 0.000) 7.425 5.875 ( 15.902 15.902 0.000) 22.489 6.763 ( -3.196 -3.196 -0.000) 4.520 7.045 ( 1.711 1.711 0.000) 2.420 7.477 ( -0.583 -0.583 -0.000) 0.824 7.967 ( 1.542 1.542 0.000) 2.180 8.252 ( 0.921 0.921 0.000) 1.303 8.536 ( 13.064 13.064 0.000) 18.475 10.982 ( -4.639 -4.639 -0.000) 6.560 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 13.388 13.388 0.000) 18.934 1.803 ( 16.601 16.601 0.000) 23.477 2.605 ( 22.405 22.405 0.000) 31.686 2.714 ( -3.694 -3.694 -0.000) 5.225 2.878 ( 9.508 9.508 0.000) 13.447 3.012 ( -4.348 -4.348 -0.000) 6.150 3.167 ( 11.082 11.082 0.000) 15.673 3.431 ( 0.841 0.841 0.000) 1.189 4.080 ( 1.072 1.072 0.000) 1.516 4.080 ( 2.983 2.983 0.000) 4.219 4.140 ( 14.457 14.457 0.000) 20.445 4.205 ( 8.172 8.172 0.000) 11.558 5.253 ( 7.280 7.280 0.000) 10.295 5.572 ( 15.217 15.217 0.000) 21.521 5.655 ( 14.966 14.966 0.000) 21.165 5.673 ( 7.502 7.502 0.000) 10.610 6.646 ( 20.888 20.888 0.000) 29.540 6.706 ( 0.893 0.893 0.000) 1.262 7.162 ( 3.993 3.993 0.000) 5.647 7.490 ( 1.915 1.915 0.000) 2.708 8.104 ( 5.275 5.275 0.000) 7.461 8.294 ( 1.026 1.026 0.000) 1.452 9.133 ( 15.130 15.130 0.000) 21.398 10.795 ( -3.934 -3.934 -0.000) 5.563 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 9.968 9.968 0.000) 14.097 2.251 ( 4.947 4.947 0.000) 6.997 2.542 ( -4.306 -4.306 -0.000) 6.089 2.741 ( -7.073 -7.073 -0.000) 10.003 3.270 ( 11.267 11.267 0.000) 15.934 3.293 ( 8.909 8.909 0.000) 12.600 3.510 ( 5.910 5.910 0.000) 8.358 3.523 ( 3.613 3.613 0.000) 5.110 4.149 ( 2.277 2.277 0.000) 3.220 4.210 ( 2.925 2.925 0.000) 4.136 4.547 ( 7.688 7.688 0.000) 10.873 4.599 ( 7.990 7.990 0.000) 11.300 5.585 ( 8.663 8.663 0.000) 12.251 5.990 ( 7.798 7.798 0.000) 11.028 6.042 ( 6.652 6.652 0.000) 9.407 6.216 ( 9.998 9.998 0.000) 14.140 6.866 ( 7.546 7.546 0.000) 10.672 7.337 ( 3.999 3.999 0.000) 5.656 7.453 ( 17.591 17.591 0.000) 24.878 7.680 ( 7.411 7.411 0.000) 10.481 8.332 ( 0.946 0.946 0.000) 1.339 8.337 ( 5.069 5.069 0.000) 7.169 9.693 ( 12.248 12.248 0.000) 17.322 10.657 ( -3.551 -3.551 -0.000) 5.022 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 6.537 6.537 0.000) 9.244 2.261 ( -2.869 -2.869 -0.000) 4.058 2.421 ( -1.230 -1.230 -0.000) 1.739 2.488 ( -4.580 -4.580 -0.000) 6.477 3.572 ( 4.553 4.553 0.000) 6.438 3.581 ( 4.534 4.534 0.000) 6.411 3.642 ( 1.105 1.105 0.000) 1.563 3.651 ( 0.987 0.987 0.000) 1.395 4.246 ( 2.096 2.096 0.000) 2.964 4.284 ( 0.468 0.468 0.000) 0.661 4.769 ( 3.089 3.089 0.000) 4.369 4.794 ( 1.916 1.916 0.000) 2.709 5.914 ( 7.049 7.049 0.000) 9.968 6.113 ( -2.286 -2.286 -0.000) 3.233 6.265 ( 5.329 5.329 0.000) 7.536 6.388 ( -0.298 -0.298 -0.000) 0.421 7.237 ( 8.289 8.289 0.000) 11.722 7.421 ( -0.682 -0.682 -0.000) 0.965 7.962 ( 6.538 6.538 0.000) 9.246 7.974 ( 5.031 5.031 0.000) 7.114 8.387 ( 1.906 1.906 0.000) 2.695 8.445 ( 0.070 0.070 0.000) 0.099 10.127 ( 9.420 9.420 0.000) 13.321 10.456 ( -6.661 -6.661 -0.000) 9.421 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.000 -15.141 -6.761) 16.582 1.137 ( 0.000 -15.230 -14.446) 20.991 2.174 ( 0.000 -36.259 -4.312) 36.514 2.447 ( -0.000 -4.447 1.461) 4.681 2.943 ( 0.000 -21.149 1.371) 21.193 3.062 ( -0.000 0.490 6.713) 6.731 3.159 ( 0.000 -12.217 -0.487) 12.227 3.439 ( 0.000 -7.372 -3.456) 8.142 3.526 ( 0.000 -12.659 -0.284) 12.662 3.679 ( -0.000 -9.431 16.816) 19.280 4.134 ( 0.000 -9.152 0.597) 9.171 4.492 ( 0.000 -7.093 1.174) 7.190 4.779 ( 0.000 -3.145 -0.837) 3.255 5.108 ( -0.000 -5.033 1.611) 5.285 5.185 ( 0.000 -14.087 -0.730) 14.105 5.628 ( 0.000 -12.092 0.421) 12.100 6.303 ( 0.000 -5.242 -12.978) 13.997 6.676 ( -0.000 -1.050 5.000) 5.109 7.094 ( 0.000 -1.794 -2.684) 3.229 7.508 ( 0.000 1.463 -2.341) 2.761 7.829 ( -0.000 2.548 3.356) 4.214 8.229 ( 0.000 1.711 -2.338) 2.898 8.839 ( 0.000 -23.280 -1.491) 23.328 10.627 ( -0.000 -3.720 20.275) 20.613 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 10.885 -10.885 -16.983) 22.922 1.094 ( 20.889 -20.889 -8.655) 30.784 1.550 ( 27.430 -27.430 -8.960) 39.814 2.522 ( 9.305 -9.305 -1.219) 13.216 2.589 ( 10.443 -10.443 5.113) 15.629 2.836 ( -0.530 0.530 -0.383) 0.841 3.107 ( -0.244 0.244 4.078) 4.093 3.385 ( 0.659 -0.659 3.720) 3.835 3.453 ( 14.887 -14.887 11.947) 24.207 3.525 ( 13.599 -13.599 -0.638) 19.242 4.039 ( 0.928 -0.928 2.285) 2.635 4.318 ( -6.631 6.631 -3.008) 9.848 4.896 ( 5.168 -5.168 5.109) 8.917 4.964 ( 11.770 -11.770 0.654) 16.659 5.167 ( 8.681 -8.681 0.507) 12.287 5.423 ( 12.389 -12.389 4.416) 18.069 6.337 ( -10.012 10.012 -24.292) 28.117 6.683 ( -1.679 1.679 6.371) 6.799 7.086 ( 0.170 -0.170 -4.741) 4.747 7.510 ( -1.853 1.853 -2.578) 3.676 7.962 ( 2.444 -2.444 0.288) 3.468 8.233 ( 1.001 -1.001 1.447) 2.024 8.560 ( 12.948 -12.948 -2.139) 18.436 10.504 ( 12.512 -12.512 31.386) 36.031 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 13.430 5.667 -7.182) 16.249 1.579 ( 8.253 26.552 -3.738) 28.055 2.621 ( 7.994 6.771 2.298) 10.725 2.743 ( 4.472 6.644 0.562) 8.029 2.994 ( 8.976 -8.263 0.220) 12.202 3.160 ( 3.237 -11.602 1.571) 12.147 3.333 ( 10.809 -2.355 0.198) 11.064 3.548 ( 9.954 -1.033 2.170) 10.240 3.878 ( 4.439 10.396 6.042) 12.817 4.040 ( 8.523 14.821 0.526) 17.105 4.294 ( 8.878 -2.657 -0.507) 9.281 4.452 ( 7.760 -9.715 -3.486) 12.913 5.111 ( 5.714 13.128 5.160) 15.219 5.411 ( 6.425 16.609 -2.352) 17.963 5.619 ( 11.919 15.762 -3.536) 20.075 5.854 ( 7.715 3.259 -1.894) 8.587 6.538 ( 4.751 7.664 3.397) 9.636 6.847 ( 14.197 3.721 1.340) 14.737 7.175 ( 1.843 4.323 -3.152) 5.659 7.495 ( 1.660 0.269 0.556) 1.771 7.910 ( -2.370 11.790 1.267) 12.092 8.235 ( -0.907 3.026 -0.903) 3.286 9.339 ( 19.219 4.945 -2.400) 19.990 10.602 ( -4.782 0.738 7.992) 9.342 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 7.942 6.886 -3.702) 11.144 2.177 ( 2.482 16.818 -3.485) 17.354 2.716 ( 2.364 -8.244 1.097) 8.646 2.844 ( -2.967 -10.245 2.264) 10.904 2.934 ( 2.639 5.131 2.089) 6.136 3.112 ( -1.268 11.128 1.359) 11.282 3.489 ( 2.502 3.368 2.386) 4.827 3.677 ( 4.943 -0.893 4.577) 6.796 4.129 ( 2.674 4.582 -1.446) 5.499 4.277 ( 1.887 -0.512 -1.582) 2.516 4.489 ( 2.115 9.018 -0.050) 9.263 4.556 ( 2.524 9.027 -4.139) 10.246 5.471 ( 4.202 12.991 2.436) 13.870 5.834 ( 1.282 13.961 0.238) 14.021 6.058 ( 3.421 5.970 -2.730) 7.402 6.149 ( 3.862 15.379 -3.139) 16.164 6.792 ( 0.540 13.450 -0.283) 13.463 7.211 ( 4.651 6.074 0.709) 7.683 7.377 ( 2.927 13.107 0.899) 13.460 7.634 ( 5.080 6.517 2.473) 8.625 8.154 ( -1.197 13.937 0.360) 13.992 8.293 ( 0.059 3.235 -0.210) 3.242 9.769 ( 10.385 7.448 -1.364) 12.852 10.506 ( -7.083 1.613 2.201) 7.591 ======================= Grid point 14 (10/75) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 0.570 6.613 -0.360) 6.647 2.330 ( 0.160 0.294 -6.589) 6.597 2.556 ( 2.165 -8.919 0.319) 9.184 2.601 ( 1.355 -8.366 -0.455) 8.487 3.170 ( -2.063 13.542 7.087) 15.423 3.302 ( -3.779 7.794 10.544) 13.646 3.552 ( -4.875 6.153 -1.988) 8.098 3.721 ( -2.275 2.827 -0.347) 3.646 4.216 ( -1.488 4.004 -1.435) 4.506 4.257 ( -3.235 1.432 -2.449) 4.302 4.665 ( -4.178 9.010 -1.385) 10.028 4.726 ( -3.567 7.754 -3.397) 9.187 5.784 ( 0.321 12.069 2.010) 12.240 5.970 ( -5.926 4.666 1.511) 7.692 6.221 ( -0.417 6.643 -1.618) 6.850 6.339 ( -4.330 5.861 -3.242) 7.976 7.063 ( -5.983 15.610 -3.119) 17.006 7.317 ( -6.182 7.811 -7.726) 12.606 7.664 ( -2.974 11.616 10.296) 15.804 7.856 ( -1.630 8.736 2.340) 9.189 8.342 ( -1.893 5.790 -0.016) 6.092 8.360 ( -0.097 3.506 -0.257) 3.517 10.045 ( -0.737 9.448 2.659) 9.843 10.386 ( -5.416 0.072 -3.467) 6.431 ======================= Grid point 18 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.000 -2.847 -1.054) 3.036 1.747 ( 0.000 -3.181 -3.260) 4.555 2.567 ( 0.000 -1.506 0.213) 1.521 2.770 ( -0.000 -0.416 0.614) 0.742 3.163 ( 0.000 -4.300 -0.270) 4.308 3.516 ( -0.000 -3.367 1.397) 3.645 3.552 ( 0.000 -3.823 0.024) 3.823 3.677 ( -0.000 -5.714 2.040) 6.067 3.727 ( 0.000 -1.081 -1.520) 1.865 3.874 ( 0.000 -2.975 -0.175) 2.981 4.521 ( 0.000 -4.590 0.781) 4.656 4.827 ( -0.000 -6.413 2.148) 6.763 4.926 ( 0.000 -1.486 -0.465) 1.557 5.244 ( -0.000 -2.012 0.595) 2.098 5.741 ( 0.000 -5.336 -1.609) 5.573 5.890 ( -0.000 -2.595 1.920) 3.228 6.456 ( 0.000 -0.479 0.076) 0.485 7.028 ( 0.000 -10.595 1.961) 10.775 7.183 ( 0.000 4.369 -3.225) 5.431 7.517 ( 0.000 -0.327 -0.614) 0.696 7.700 ( -0.000 0.357 1.072) 1.130 8.204 ( 0.000 0.907 -0.661) 1.122 9.656 ( 0.000 -7.847 -2.076) 8.117 10.386 ( -0.000 0.008 3.815) 3.815 ======================= Grid point 19 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 15.944 -8.415 -2.985) 18.274 1.723 ( 15.339 -5.297 -8.434) 18.289 2.617 ( 8.845 -5.957 -0.630) 10.682 2.698 ( -0.619 -6.117 1.832) 6.415 2.991 ( -3.243 -8.076 -0.285) 8.707 3.133 ( -14.224 -4.849 1.007) 15.061 3.377 ( 1.200 -12.326 -3.522) 12.875 3.418 ( -5.237 -5.168 6.842) 10.048 3.840 ( 14.613 -10.084 -1.006) 17.783 4.027 ( 14.454 -8.551 0.860) 16.816 4.270 ( -3.059 -9.117 1.984) 9.819 4.451 ( -8.382 -11.591 4.397) 14.965 5.063 ( 14.291 -5.016 -0.970) 15.177 5.410 ( 16.517 -7.307 1.562) 18.128 5.668 ( 12.819 -14.577 -0.373) 19.415 5.856 ( 6.843 -8.465 2.810) 11.242 6.486 ( 4.710 -1.222 0.410) 4.883 6.821 ( 4.055 -13.391 0.822) 14.016 7.262 ( 4.977 -1.515 -4.382) 6.802 7.495 ( -1.447 -0.569 -0.764) 1.732 7.876 ( 13.154 1.919 1.513) 13.380 8.259 ( 1.870 1.208 -1.152) 2.506 9.418 ( 5.234 -18.660 -4.615) 19.922 10.376 ( 2.424 -3.743 11.341) 12.186 ======================= Grid point 20 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 8.691 -8.691 -7.943) 14.634 2.035 ( 15.459 -15.459 -7.628) 23.155 2.453 ( 14.400 -14.400 -2.727) 20.546 2.658 ( -0.006 0.006 3.695) 3.695 2.931 ( 4.483 -4.483 3.791) 7.387 2.936 ( -3.638 3.638 2.335) 5.650 3.192 ( 12.773 -12.773 -6.431) 19.174 3.324 ( 1.891 -1.891 4.372) 5.125 3.905 ( 12.880 -12.880 0.772) 18.232 4.008 ( 5.810 -5.810 1.143) 8.295 4.204 ( 12.293 -12.293 2.466) 17.559 4.211 ( 3.870 -3.870 5.113) 7.490 5.179 ( 9.916 -9.916 -2.652) 14.273 5.483 ( 12.298 -12.298 1.546) 17.461 5.686 ( 16.997 -16.997 2.248) 24.142 5.819 ( 11.483 -11.483 3.002) 16.515 6.555 ( 6.151 -6.151 0.763) 8.732 6.697 ( 8.124 -8.124 0.246) 11.492 7.306 ( 6.468 -6.468 -5.056) 10.451 7.463 ( -1.674 1.674 -0.259) 2.381 8.126 ( 4.671 -4.671 -1.023) 6.685 8.254 ( 1.617 -1.617 1.392) 2.677 9.250 ( 15.346 -15.346 -5.572) 22.406 10.352 ( 6.411 -6.411 15.368) 17.843 ======================= Grid point 23 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( -3.698 22.332 -0.066) 22.636 1.795 ( -1.700 7.136 4.017) 8.364 2.686 ( -1.814 10.290 -0.770) 10.477 2.749 ( -0.277 -1.628 0.082) 1.653 3.128 ( -3.892 -4.719 -0.103) 6.118 3.203 ( -1.790 -19.776 -0.246) 19.858 3.496 ( -2.494 -7.556 -0.774) 7.995 3.543 ( -3.728 2.473 -0.694) 4.527 3.997 ( -4.466 14.114 0.965) 14.835 4.140 ( -2.704 14.281 -0.510) 14.543 4.406 ( -3.717 -4.689 -0.817) 6.039 4.631 ( -4.972 -10.107 -1.345) 11.344 5.139 ( -2.077 15.390 0.427) 15.535 5.520 ( -3.026 17.511 -0.751) 17.787 5.880 ( -5.671 12.751 0.585) 13.967 5.967 ( -2.662 7.097 -0.944) 7.638 6.513 ( -0.976 6.898 -0.624) 6.994 7.077 ( -10.703 4.617 -1.594) 11.765 7.233 ( 4.501 4.819 2.678) 7.117 7.528 ( -1.583 1.672 0.513) 2.359 7.850 ( 0.669 13.135 -0.743) 13.173 8.236 ( 0.779 2.793 0.516) 2.945 9.695 ( -7.643 3.926 2.187) 8.867 10.400 ( 0.283 1.401 -3.774) 4.036 ======================= Grid point 24 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -7.912 7.849 5.374) 12.373 2.201 ( -3.836 20.815 4.681) 21.677 2.660 ( -1.123 -4.241 -1.422) 4.612 2.762 ( -11.072 5.189 2.593) 12.500 2.886 ( 0.719 -9.018 -0.723) 9.075 2.993 ( -1.980 5.017 -5.604) 7.778 3.389 ( -4.492 2.919 -1.837) 5.663 3.459 ( -11.183 5.428 2.028) 12.595 4.068 ( -5.453 7.186 0.290) 9.026 4.174 ( -8.470 1.498 -0.749) 8.634 4.348 ( -8.287 8.421 -2.916) 12.169 4.454 ( -10.532 9.761 -1.886) 14.483 5.354 ( -7.144 13.651 2.757) 15.652 5.693 ( -8.126 11.342 -2.315) 14.143 5.992 ( -11.332 14.888 -1.675) 18.785 6.021 ( -9.107 9.701 0.675) 13.323 6.685 ( -6.030 14.775 -4.356) 16.542 6.944 ( -14.686 8.220 1.320) 16.882 7.395 ( 0.130 6.349 1.825) 6.608 7.498 ( -6.482 3.381 2.144) 7.618 8.149 ( 0.351 12.042 -0.654) 12.065 8.296 ( -1.144 1.526 0.074) 1.909 9.573 ( -15.248 9.784 4.960) 18.783 10.439 ( -1.844 3.311 -9.689) 10.404 ======================= Grid point 27 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -0.000 10.818 3.573) 11.392 1.439 ( -0.000 14.096 7.911) 16.164 2.530 ( 0.000 3.454 -0.946) 3.582 2.674 ( -0.000 12.168 1.284) 12.236 3.102 ( 0.000 5.704 -6.397) 8.571 3.334 ( -0.000 16.222 0.316) 16.225 3.391 ( -0.000 9.879 1.136) 9.944 3.565 ( -0.000 4.743 4.453) 6.506 3.755 ( -0.000 9.224 -0.411) 9.233 3.794 ( 0.000 3.147 -13.442) 13.806 4.360 ( -0.000 10.713 1.228) 10.783 4.685 ( -0.000 10.036 -1.114) 10.098 4.849 ( -0.000 3.559 0.911) 3.674 5.210 ( 0.000 4.557 -1.716) 4.870 5.445 ( -0.000 11.131 5.774) 12.539 5.819 ( -0.000 7.616 0.667) 7.646 6.461 ( 0.000 5.577 -1.572) 5.794 6.811 ( -0.000 12.454 -1.815) 12.586 7.133 ( -0.000 1.269 2.510) 2.812 7.496 ( -0.000 0.390 0.539) 0.665 7.772 ( 0.000 -2.895 -2.001) 3.519 8.199 ( -0.000 -1.062 1.421) 1.774 9.290 ( -0.000 20.145 2.346) 20.281 10.595 ( 0.000 -5.029 -8.873) 10.199 ======================= Grid point 28 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 21.134 3.925 2.170) 21.604 1.728 ( 7.526 9.690 2.248) 12.474 2.695 ( 8.699 0.724 -1.381) 8.838 2.780 ( 3.308 0.193 -1.049) 3.476 3.131 ( -8.670 3.122 -0.316) 9.221 3.197 ( -18.207 0.553 0.779) 18.232 3.468 ( -2.803 2.845 -1.063) 4.133 3.705 ( -1.306 3.595 -7.247) 8.195 3.961 ( 12.635 3.589 0.399) 13.141 4.150 ( 14.353 2.256 -0.259) 14.532 4.410 ( -4.017 2.076 1.207) 4.680 4.564 ( -9.908 2.257 5.596) 11.601 5.201 ( 14.078 2.733 -5.389) 15.320 5.495 ( 17.702 1.547 3.576) 18.126 5.798 ( 15.711 5.172 5.213) 17.342 5.964 ( 3.919 2.526 0.421) 4.681 6.584 ( 6.696 0.424 -4.402) 8.024 7.119 ( 3.191 8.833 -1.494) 9.510 7.172 ( 6.511 -0.490 2.262) 6.910 7.544 ( 2.523 2.441 -1.466) 3.805 7.862 ( 12.940 -2.221 -0.279) 13.132 8.226 ( 2.988 0.262 0.282) 3.013 9.653 ( 3.921 10.861 1.459) 11.638 10.476 ( 1.047 -7.180 -2.708) 7.745 ======================= Grid point 29 (18/75) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 6.215 1.491 -1.235) 6.510 2.207 ( 14.535 1.004 4.202) 15.164 2.732 ( -0.185 -2.311 -3.741) 4.401 2.806 ( -14.978 0.658 0.120) 14.993 2.947 ( 1.002 -1.227 1.293) 2.045 3.069 ( 13.025 -2.883 -4.012) 13.930 3.459 ( 3.029 -5.347 -0.863) 6.206 3.685 ( 0.698 -3.897 -4.826) 6.242 4.145 ( 3.347 -1.637 1.334) 3.958 4.254 ( -0.725 -4.021 3.021) 5.082 4.456 ( 10.539 -5.371 0.933) 11.865 4.534 ( 9.564 -4.716 4.418) 11.543 5.512 ( 14.399 -0.348 -3.436) 14.807 5.798 ( 12.738 -4.659 0.356) 13.568 6.064 ( 8.835 -3.192 3.391) 9.988 6.137 ( 13.391 -4.870 3.333) 14.634 6.755 ( 13.280 -4.063 -0.987) 13.922 7.154 ( 7.682 -8.407 5.476) 12.636 7.442 ( 9.247 2.251 -6.584) 11.572 7.671 ( 8.224 -2.041 -2.371) 8.799 8.130 ( 13.980 -0.669 0.475) 14.004 8.303 ( 2.799 0.669 -0.148) 2.881 9.868 ( 7.793 -1.505 -2.334) 8.273 10.357 ( 2.063 -7.171 3.268) 8.146 ======================= Grid point 30 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 4.842 -4.842 -3.659) 7.764 2.338 ( 0.651 -0.651 8.563) 8.613 2.613 ( -4.117 4.117 -2.036) 6.167 2.682 ( -5.940 5.940 1.308) 8.501 3.069 ( 9.952 -9.952 -7.844) 16.113 3.161 ( 8.718 -8.718 -8.037) 14.717 3.433 ( 5.981 -5.981 1.756) 8.639 3.623 ( 6.136 -6.136 1.429) 8.794 4.162 ( 4.040 -4.040 1.500) 5.907 4.165 ( 4.201 -4.201 2.646) 6.503 4.516 ( 10.110 -10.110 1.136) 14.342 4.597 ( 9.108 -9.108 3.775) 13.423 5.702 ( 9.167 -9.167 -5.010) 13.899 5.831 ( 6.850 -6.850 0.923) 9.732 6.153 ( 6.767 -6.767 1.389) 9.671 6.190 ( 10.479 -10.479 5.010) 15.643 6.874 ( 11.460 -11.460 0.624) 16.219 7.135 ( 10.730 -10.730 7.623) 16.982 7.566 ( 5.726 -5.726 -9.118) 12.195 7.740 ( 8.738 -8.738 -2.077) 12.530 8.312 ( 2.316 -2.316 0.205) 3.282 8.316 ( 3.700 -3.700 0.324) 5.243 9.922 ( 9.690 -9.690 -6.943) 15.362 10.302 ( 4.012 -4.012 8.861) 10.522 ======================= Grid point 34 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -14.310 7.938 11.891) 20.228 1.382 ( -11.092 29.024 6.394) 31.722 2.228 ( -31.069 6.891 0.418) 31.827 2.633 ( -5.068 15.569 0.180) 16.374 2.849 ( -6.627 -8.650 -0.837) 10.929 2.989 ( -16.293 2.205 -1.058) 16.475 3.130 ( -3.476 -7.719 -2.561) 8.845 3.400 ( -3.819 1.147 -0.686) 4.046 3.745 ( -10.375 9.745 -11.217) 18.123 3.814 ( -13.481 15.333 -0.594) 20.425 4.110 ( -7.073 -0.789 -0.242) 7.121 4.308 ( -4.844 -8.477 2.492) 10.077 4.992 ( -5.576 11.327 -4.638) 13.450 5.238 ( -11.520 12.481 0.734) 17.001 5.358 ( -11.930 14.931 0.032) 19.112 5.673 ( -10.399 4.170 1.939) 11.370 6.357 ( -10.163 6.823 6.941) 14.072 6.676 ( -2.264 0.247 -3.570) 4.235 7.120 ( -2.794 2.723 2.613) 4.696 7.485 ( 0.573 -1.307 0.975) 1.728 7.953 ( 1.831 9.330 -1.082) 9.569 8.250 ( 0.192 1.700 0.458) 1.771 8.919 ( -20.987 8.060 2.091) 22.578 10.643 ( -1.526 1.320 -17.070) 17.189 ======================= Grid point 36 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -0.000 22.338 0.000) 22.338 0.477 ( -0.000 23.297 0.000) 23.297 1.162 ( -0.000 54.408 0.000) 54.408 2.392 ( -0.000 2.982 0.000) 2.982 2.559 ( -0.000 17.792 0.000) 17.792 2.937 ( -0.000 8.161 0.000) 8.161 3.233 ( -0.000 6.010 0.000) 6.010 3.276 ( -0.000 10.165 0.000) 10.165 3.308 ( 0.000 -9.940 -0.000) 9.940 4.011 ( -0.000 1.561 0.000) 1.561 4.029 ( -0.000 3.066 0.000) 3.066 4.111 ( -0.000 12.579 0.000) 12.579 4.721 ( -0.000 1.656 0.000) 1.656 5.041 ( -0.000 3.091 0.000) 3.091 5.047 ( -0.000 4.017 0.000) 4.017 5.374 ( -0.000 7.781 0.000) 7.781 5.706 ( -0.000 17.966 0.000) 17.966 6.805 ( 0.000 -4.385 -0.000) 4.385 7.028 ( -0.000 1.362 0.000) 1.362 7.489 ( 0.000 -0.488 -0.000) 0.488 7.925 ( 0.000 -1.905 -0.000) 1.905 8.221 ( 0.000 -0.934 -0.000) 0.934 8.413 ( -0.000 16.480 0.000) 16.480 11.039 ( 0.000 -5.084 -0.000) 5.084 ======================= Grid point 37 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 8.985 18.506 0.000) 20.572 1.308 ( 30.471 12.846 0.000) 33.068 2.238 ( 11.379 35.381 0.000) 37.166 2.617 ( 13.108 4.321 0.000) 13.801 2.866 ( -11.684 4.143 -0.000) 12.396 3.010 ( 4.573 17.971 0.000) 18.544 3.164 ( -10.229 3.072 -0.000) 10.680 3.401 ( 5.788 2.015 0.000) 6.128 3.810 ( 17.301 13.898 0.000) 22.192 4.027 ( 1.589 0.264 0.000) 1.611 4.076 ( -1.943 6.705 0.000) 6.980 4.191 ( -7.938 11.565 0.000) 14.027 5.135 ( 3.608 6.056 0.000) 7.049 5.161 ( 23.371 7.332 0.000) 24.494 5.357 ( 13.626 10.192 0.000) 17.016 5.595 ( 1.816 11.988 0.000) 12.125 6.277 ( 13.628 21.297 0.000) 25.284 6.722 ( -1.469 0.295 -0.000) 1.498 7.092 ( 2.553 2.694 0.000) 3.711 7.475 ( -0.131 0.510 0.000) 0.527 7.967 ( 7.485 -1.264 0.000) 7.591 8.245 ( 3.464 -1.077 0.000) 3.627 8.896 ( 7.620 20.704 0.000) 22.062 10.862 ( -2.795 -7.142 -0.000) 7.670 ======================= Grid point 38 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 9.204 13.265 0.000) 16.146 2.033 ( 18.127 7.504 0.000) 19.619 2.688 ( -9.401 0.760 -0.000) 9.431 2.920 ( -9.542 -2.195 -0.000) 9.791 2.957 ( 14.075 9.018 0.000) 16.716 3.029 ( 14.874 3.508 0.000) 15.282 3.407 ( 4.223 10.439 0.000) 11.261 3.539 ( -2.837 10.244 0.000) 10.630 4.100 ( 2.941 1.211 0.000) 3.181 4.171 ( 0.160 5.001 0.000) 5.004 4.378 ( 13.462 8.651 0.000) 16.002 4.385 ( 6.468 7.969 0.000) 10.264 5.402 ( 8.827 6.943 0.000) 11.230 5.734 ( 17.813 5.236 0.000) 18.566 5.910 ( 5.391 10.616 0.000) 11.907 5.932 ( 17.273 11.577 0.000) 20.794 6.736 ( 5.786 2.737 0.000) 6.400 7.080 ( 17.019 19.591 0.000) 25.951 7.229 ( 5.661 1.821 0.000) 5.947 7.560 ( 4.277 5.039 0.000) 6.609 8.169 ( 11.218 1.147 0.000) 11.277 8.295 ( 2.856 -0.483 0.000) 2.897 9.463 ( 9.857 16.359 0.000) 19.099 10.692 ( -0.495 -6.461 -0.000) 6.480 ======================= Grid point 39 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 7.428 8.443 0.000) 11.245 2.282 ( 1.671 -1.002 0.000) 1.948 2.511 ( -7.954 0.867 -0.000) 8.001 2.633 ( -9.630 -3.614 -0.000) 10.286 3.333 ( 17.134 -1.475 0.000) 17.198 3.406 ( 12.590 3.449 0.000) 13.054 3.598 ( 2.973 1.257 0.000) 3.228 3.674 ( -2.666 6.515 0.000) 7.040 4.189 ( 3.118 1.434 0.000) 3.432 4.252 ( 2.016 0.467 0.000) 2.069 4.658 ( 7.544 2.920 0.000) 8.090 4.696 ( 7.808 1.652 0.000) 7.981 5.735 ( 10.283 5.837 0.000) 11.824 6.077 ( 7.773 -0.060 0.000) 7.773 6.140 ( 5.198 3.913 0.000) 6.507 6.330 ( 6.739 1.620 0.000) 6.931 7.010 ( 12.506 5.354 0.000) 13.604 7.353 ( 6.433 -3.019 0.000) 7.106 7.729 ( 15.554 8.833 0.000) 17.887 7.829 ( 8.302 5.939 0.000) 10.208 8.346 ( 2.254 0.698 0.000) 2.360 8.378 ( 7.022 -0.588 0.000) 7.047 9.929 ( 9.612 10.359 0.000) 14.131 10.537 ( -1.390 -8.242 -0.000) 8.358 ======================= Grid point 40 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( -3.657 -4.309 -0.000) 5.652 2.181 ( 4.309 3.657 0.000) 5.652 2.456 ( -4.481 1.682 -0.000) 4.787 2.456 ( -1.682 4.481 0.000) 4.787 3.566 ( 4.063 -6.485 0.000) 7.653 3.566 ( 6.485 -4.063 0.000) 7.653 3.649 ( 0.054 -2.084 0.000) 2.084 3.649 ( 2.084 -0.054 0.000) 2.084 4.260 ( 0.867 -2.637 -0.000) 2.776 4.260 ( 2.637 -0.867 0.000) 2.776 4.777 ( 2.684 -3.337 0.000) 4.283 4.777 ( 3.337 -2.684 0.000) 4.283 6.010 ( -2.271 -7.627 -0.000) 7.958 6.010 ( 7.627 2.271 0.000) 7.958 6.333 ( -0.847 -4.775 -0.000) 4.850 6.333 ( 4.775 0.847 0.000) 4.850 7.308 ( 2.033 -9.502 -0.000) 9.717 7.308 ( 9.502 -2.033 0.000) 9.717 7.990 ( 3.547 -3.795 0.000) 5.195 7.990 ( 3.795 -3.547 0.000) 5.195 8.410 ( 0.425 -2.638 -0.000) 2.672 8.410 ( 2.638 -0.425 0.000) 2.672 10.284 ( -4.892 -9.221 -0.000) 10.438 10.284 ( 9.221 4.892 0.000) 10.438 ======================= Grid point 46 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 -15.048 -12.729) 19.710 0.846 ( 0.000 -13.824 -20.983) 25.127 1.314 ( 0.000 -44.309 -14.393) 46.588 2.363 ( -0.000 -3.472 2.167) 4.093 2.525 ( 0.000 -17.882 2.534) 18.061 2.938 ( 0.000 -8.569 0.476) 8.582 3.035 ( -0.000 -6.989 11.816) 13.728 3.285 ( 0.000 -8.298 -0.632) 8.322 3.288 ( 0.000 -9.580 -1.369) 9.678 3.444 ( -0.000 -8.360 8.956) 12.251 4.035 ( -0.000 -1.614 2.957) 3.368 4.477 ( -0.000 6.882 0.481) 6.899 4.729 ( 0.000 -1.716 -0.713) 1.859 4.912 ( -0.000 -11.748 4.011) 12.414 5.024 ( -0.000 -2.998 1.433) 3.323 5.293 ( -0.000 -19.861 5.056) 20.494 6.544 ( 0.000 33.506 -25.826) 42.304 6.707 ( -0.000 2.850 7.551) 8.071 7.106 ( 0.000 6.841 -10.924) 12.889 7.549 ( 0.000 2.322 -4.784) 5.318 7.871 ( -0.000 1.517 4.156) 4.424 8.261 ( 0.000 1.223 -2.880) 3.129 8.408 ( 0.000 -17.422 0.144) 17.422 10.292 ( -0.000 -36.594 39.580) 53.904 ======================= Grid point 49 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 11.197 8.692 -7.106) 15.856 2.087 ( 6.785 19.099 -4.452) 20.752 2.681 ( 0.635 -7.829 0.560) 7.875 2.805 ( 10.217 10.380 6.215) 15.835 2.909 ( -2.599 -10.224 1.033) 10.600 3.109 ( 1.758 14.400 0.841) 14.532 3.365 ( 10.349 3.657 0.642) 10.995 3.504 ( 9.677 -1.814 2.955) 10.280 4.067 ( 2.967 6.842 0.810) 7.501 4.182 ( 7.134 0.730 0.038) 7.172 4.385 ( 7.314 7.354 0.371) 10.379 4.436 ( 9.135 10.110 -3.101) 13.975 5.351 ( 7.424 11.185 2.374) 13.633 5.750 ( 6.991 14.980 1.423) 16.592 5.940 ( 7.675 5.228 -4.000) 10.112 5.980 ( 12.443 17.423 -2.759) 21.587 6.747 ( 3.277 11.466 -0.125) 11.925 6.978 ( 16.376 9.668 5.445) 19.781 7.314 ( 4.482 9.400 -4.977) 11.542 7.522 ( 4.472 2.707 2.807) 5.933 8.163 ( 0.660 11.473 0.514) 11.503 8.295 ( 0.088 2.451 -0.023) 2.452 9.490 ( 16.156 9.824 -2.425) 19.063 10.621 ( -3.921 0.793 6.076) 7.275 ======================= Grid point 50 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 6.740 7.784 -4.410) 11.201 2.343 ( -0.655 1.654 -4.684) 5.011 2.519 ( 0.857 -7.904 -0.651) 7.977 2.628 ( -3.494 -9.224 0.372) 9.871 3.168 ( 2.597 12.171 8.269) 14.942 3.344 ( -1.030 8.262 9.425) 12.576 3.586 ( 1.826 6.475 -1.000) 6.801 3.686 ( 5.942 1.829 -0.600) 6.246 4.213 ( 1.584 4.021 -1.518) 4.580 4.277 ( 1.391 1.160 -1.526) 2.368 4.676 ( 3.003 8.370 -1.260) 8.981 4.742 ( 2.057 7.392 -2.858) 8.188 5.719 ( 5.733 11.130 0.490) 12.530 6.035 ( -0.296 5.922 3.391) 6.831 6.178 ( 4.475 6.035 -2.909) 8.057 6.373 ( 1.225 6.105 -2.452) 6.693 7.089 ( 3.391 14.711 -6.687) 16.512 7.352 ( 3.006 7.023 0.540) 7.658 7.666 ( 2.824 14.205 5.175) 15.380 7.790 ( 7.855 7.882 2.477) 11.400 8.345 ( 0.902 2.731 0.065) 2.877 8.374 ( -0.449 6.452 0.298) 6.475 9.945 ( 9.358 9.601 -1.322) 13.473 10.519 ( -6.501 -1.050 1.652) 6.789 ======================= Grid point 51 (29/75) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( -3.454 3.454 -2.003) 5.280 2.295 ( 2.175 -2.175 -6.458) 7.153 2.446 ( 2.596 -2.595 0.331) 3.686 2.469 ( 3.600 -3.600 -0.600) 5.127 3.353 ( -3.991 3.991 10.052) 11.528 3.390 ( -2.205 2.205 11.610) 12.022 3.679 ( -5.043 5.043 -2.744) 7.642 3.769 ( -0.808 0.808 -2.041) 2.340 4.286 ( -1.782 1.782 -1.534) 2.950 4.290 ( -1.655 1.655 -2.050) 3.111 4.798 ( -3.806 3.806 -2.045) 5.758 4.828 ( -2.370 2.370 -2.973) 4.480 5.972 ( -3.913 3.913 2.237) 5.968 6.011 ( -1.902 1.902 -0.002) 2.690 6.325 ( -2.840 2.840 -0.016) 4.017 6.389 ( -0.425 0.425 -2.858) 2.921 7.320 ( -8.283 8.283 -3.836) 12.326 7.434 ( -2.996 2.996 -7.837) 8.909 7.857 ( -6.436 6.436 8.917) 12.742 7.971 ( -1.547 1.547 3.560) 4.179 8.401 ( -1.732 1.732 0.416) 2.484 8.418 ( -1.088 1.088 -0.388) 1.587 10.221 ( -5.330 5.330 2.465) 7.931 10.354 ( 1.172 -1.172 -3.042) 3.464 ======================= Grid point 56 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 0.000 -7.797 -3.432) 8.519 1.631 ( 0.000 -7.659 -9.178) 11.954 2.510 ( 0.000 -3.970 0.635) 4.021 2.705 ( 0.000 -9.107 -0.328) 9.113 3.023 ( 0.000 -7.196 0.355) 7.205 3.343 ( 0.000 -14.854 -0.904) 14.882 3.403 ( 0.000 -10.573 0.434) 10.582 3.529 ( -0.000 -7.393 8.073) 10.946 3.650 ( 0.000 -6.155 -1.874) 6.434 3.757 ( 0.000 -8.422 -0.797) 8.460 4.350 ( 0.000 -11.625 1.673) 11.744 4.601 ( -0.000 -14.252 6.756) 15.773 4.874 ( 0.000 -3.382 -1.099) 3.556 5.170 ( -0.000 -4.830 1.449) 5.043 5.538 ( 0.000 -14.107 -2.247) 14.285 5.783 ( -0.000 -8.286 4.169) 9.276 6.449 ( 0.000 0.314 -0.457) 0.554 6.780 ( 0.000 -12.655 0.762) 12.678 7.212 ( 0.000 -0.877 -4.635) 4.717 7.523 ( 0.000 1.426 -1.830) 2.320 7.715 ( -0.000 1.050 2.912) 3.095 8.237 ( 0.000 2.206 -1.748) 2.815 9.365 ( 0.000 -19.928 -4.279) 20.382 10.351 ( -0.000 -4.707 11.911) 12.808 ======================= Grid point 57 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 14.541 -9.362 -6.820) 18.590 1.589 ( 18.861 -8.216 -11.134) 23.392 2.300 ( 1.891 -24.571 -5.789) 25.314 2.578 ( 9.911 -4.800 4.475) 11.887 2.857 ( -0.971 -6.340 -0.997) 6.491 2.996 ( 0.622 -13.438 -1.148) 13.501 3.078 ( -3.439 -10.012 0.957) 10.629 3.325 ( -2.422 -3.769 6.104) 7.571 3.617 ( 13.507 -11.854 0.293) 17.974 3.805 ( 14.787 -12.920 0.782) 19.652 4.071 ( -0.095 -9.297 2.994) 9.768 4.243 ( -5.871 -6.868 7.703) 11.874 4.955 ( 11.675 -5.244 -1.050) 12.841 5.237 ( 11.345 -10.831 0.260) 15.687 5.342 ( 14.749 -15.012 1.657) 21.110 5.612 ( 7.409 -15.682 5.839) 18.301 6.487 ( 0.393 2.054 -2.261) 3.080 6.602 ( 2.184 -7.035 1.860) 7.598 7.216 ( 2.070 -1.301 -5.765) 6.262 7.513 ( -3.228 1.948 -1.231) 3.967 7.929 ( 12.822 3.324 0.781) 13.269 8.263 ( -1.607 -1.534 -0.662) 2.318 8.995 ( 9.283 -21.481 -4.818) 23.891 10.213 ( 6.291 -12.998 19.686) 24.414 ======================= Grid point 61 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( -3.503 7.376 2.026) 8.413 2.240 ( -0.571 18.980 1.322) 19.035 2.696 ( -1.932 -3.753 -0.218) 4.227 2.812 ( 1.511 -12.009 -0.482) 12.113 2.953 ( -3.459 6.701 3.540) 8.331 3.015 ( -0.231 -0.984 -4.568) 4.679 3.471 ( -2.640 3.483 -0.661) 4.420 3.613 ( -3.806 4.326 0.315) 5.771 4.158 ( -2.784 3.397 0.484) 4.419 4.291 ( -2.952 0.542 -0.348) 3.021 4.479 ( -3.688 10.165 -0.925) 10.852 4.604 ( -3.923 7.548 -0.699) 8.536 5.455 ( -2.639 15.286 1.182) 15.557 5.804 ( -2.783 10.610 -1.038) 11.018 6.116 ( -2.947 6.668 0.514) 7.308 6.182 ( -4.299 14.337 -0.515) 14.977 6.781 ( -2.822 18.783 -1.964) 19.095 7.210 ( -10.305 8.535 1.304) 13.444 7.355 ( 3.765 6.586 -0.817) 7.631 7.615 ( -3.484 7.308 1.551) 8.243 8.143 ( 0.098 13.825 -0.590) 13.838 8.299 ( 0.359 3.094 0.243) 3.124 9.812 ( -7.014 7.438 2.358) 10.492 10.439 ( 0.951 2.154 -3.604) 4.305 ======================= Grid point 62 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -7.536 7.536 3.889) 11.344 2.427 ( -2.924 2.924 2.407) 4.785 2.566 ( 3.324 -3.324 1.451) 4.920 2.712 ( 6.377 -6.377 -1.308) 9.113 2.946 ( -9.414 9.414 1.330) 13.380 3.108 ( -4.408 4.408 -5.644) 8.409 3.486 ( -5.886 5.886 -2.349) 8.648 3.595 ( -7.179 7.179 3.300) 10.676 4.181 ( -3.782 3.782 -0.018) 5.349 4.212 ( -4.034 4.034 -1.059) 5.803 4.550 ( -9.578 9.578 -1.225) 13.601 4.659 ( -8.533 8.533 -1.120) 12.119 5.596 ( -9.908 9.908 3.684) 14.488 5.877 ( -6.848 6.848 -3.491) 10.294 6.142 ( -5.344 5.344 2.384) 7.925 6.281 ( -9.832 9.832 -2.005) 14.048 6.993 ( -12.935 12.935 -8.827) 20.311 7.165 ( -13.467 13.467 8.091) 20.693 7.468 ( -2.655 2.655 -4.284) 5.696 7.654 ( -8.932 8.932 5.048) 13.604 8.319 ( -1.677 1.677 -0.410) 2.407 8.324 ( -4.353 4.353 -0.416) 6.170 9.793 ( -11.288 11.288 4.505) 16.587 10.484 ( -0.598 0.598 -7.122) 7.172 ======================= Grid point 65 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -0.000 5.080 1.607) 5.328 1.688 ( -0.000 10.168 2.169) 10.397 2.578 ( 0.000 1.060 -0.572) 1.204 2.761 ( -0.000 -0.260 1.154) 1.183 3.213 ( 0.000 2.902 -5.352) 6.088 3.533 ( -0.000 3.752 1.294) 3.969 3.556 ( 0.000 4.135 -1.463) 4.386 3.636 ( -0.000 3.176 5.673) 6.501 3.827 ( 0.000 0.021 -9.614) 9.614 3.883 ( -0.000 3.321 -0.703) 3.394 4.500 ( -0.000 2.557 3.046) 3.977 4.824 ( -0.000 2.245 1.483) 2.690 4.910 ( -0.000 2.177 0.741) 2.299 5.271 ( 0.000 1.109 -1.485) 1.854 5.619 ( -0.000 5.680 7.271) 9.227 5.923 ( 0.000 2.017 -0.748) 2.151 6.519 ( 0.000 0.883 -4.392) 4.479 7.079 ( -0.000 11.844 -2.331) 12.071 7.116 ( -0.000 -3.433 2.856) 4.465 7.521 ( 0.000 1.606 -0.713) 1.757 7.716 ( 0.000 -2.567 -0.345) 2.590 8.192 ( -0.000 0.478 0.332) 0.582 9.613 ( -0.000 10.921 1.521) 11.026 10.466 ( 0.000 -7.180 -2.941) 7.759 ======================= Grid point 66 (35/75) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 21.274 -1.339 0.073) 21.316 1.875 ( 5.872 4.533 -2.454) 7.813 2.665 ( 5.447 -3.202 -0.327) 6.327 2.774 ( 7.722 -0.967 -0.256) 7.787 3.117 ( -8.460 -3.750 0.839) 9.292 3.186 ( -19.531 -1.999 1.144) 19.666 3.444 ( -2.569 -5.283 -0.576) 5.903 3.688 ( -0.979 -4.865 -8.198) 9.583 3.985 ( 13.747 -2.103 1.316) 13.969 4.132 ( 13.964 -3.896 0.238) 14.499 4.371 ( -4.139 -5.743 3.223) 7.778 4.520 ( -9.292 -6.777 6.183) 13.057 5.210 ( 15.690 -1.949 -5.078) 16.606 5.469 ( 17.645 -3.932 4.025) 18.520 5.814 ( 13.535 -3.739 4.872) 14.863 5.939 ( 5.446 -5.155 0.807) 7.542 6.563 ( 5.728 -2.233 -4.001) 7.335 7.029 ( 4.293 -9.357 2.983) 10.718 7.304 ( 4.465 5.378 -3.415) 7.779 7.560 ( 2.651 -1.216 -1.715) 3.383 7.833 ( 13.497 -0.306 0.621) 13.514 8.247 ( 2.482 1.644 -0.425) 3.007 9.742 ( 4.388 -2.743 -1.733) 5.457 10.323 ( 1.143 -8.085 2.767) 8.622 ======================= Grid point 67 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 6.571 -4.399 -5.715) 9.757 2.218 ( 14.046 -0.543 4.464) 14.748 2.665 ( 3.247 -3.284 -3.602) 5.857 2.825 ( -6.572 -0.988 -0.805) 6.694 2.878 ( -1.644 -5.775 1.452) 6.177 2.984 ( 9.356 -5.245 -5.609) 12.104 3.312 ( 5.076 -7.013 3.267) 9.253 3.534 ( 2.232 -10.711 -2.978) 11.339 4.064 ( 5.019 -5.730 0.572) 7.639 4.128 ( 0.441 -7.861 3.635) 8.672 4.285 ( 11.143 -10.889 1.652) 15.668 4.373 ( 11.852 -10.776 4.284) 16.581 5.449 ( 14.661 -5.935 -5.070) 16.609 5.661 ( 11.420 -8.398 1.240) 14.230 5.907 ( 15.001 -12.602 4.180) 20.033 5.971 ( 11.667 -11.081 4.380) 16.676 6.654 ( 9.372 -5.066 -2.072) 10.853 6.926 ( 8.862 -12.986 3.480) 16.102 7.461 ( 5.044 0.077 -4.123) 6.515 7.566 ( 6.482 -7.255 -2.514) 10.049 8.137 ( 12.333 1.309 0.315) 12.406 8.298 ( 0.689 -1.842 -0.092) 1.969 9.713 ( 10.079 -12.628 -7.370) 17.758 10.207 ( 4.943 -8.494 10.500) 14.382 ======================= Grid point 72 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -11.331 11.331 9.952) 18.863 1.872 ( -16.250 16.250 5.808) 23.704 2.492 ( -17.908 17.908 -5.742) 25.968 2.705 ( 3.025 -3.025 -0.889) 4.369 2.967 ( -0.469 0.469 1.195) 1.366 3.035 ( -8.031 8.031 5.468) 12.605 3.075 ( -9.238 9.238 -7.096) 14.868 3.402 ( -0.995 0.995 -2.484) 2.855 3.973 ( -9.919 9.919 -5.305) 14.997 4.033 ( -5.071 5.071 -1.628) 7.355 4.206 ( -11.370 11.370 2.407) 16.259 4.259 ( -3.627 3.627 1.137) 5.254 5.184 ( -8.722 8.722 -3.113) 12.722 5.537 ( -14.205 14.205 -2.660) 20.265 5.682 ( -16.011 16.011 1.722) 22.709 5.785 ( -6.827 6.827 5.784) 11.255 6.604 ( -15.946 15.946 -3.017) 22.752 6.703 ( -3.274 3.274 -0.292) 4.639 7.205 ( -5.385 5.385 3.569) 8.410 7.475 ( -0.529 0.529 -1.023) 1.267 8.109 ( -5.134 5.134 0.482) 7.276 8.282 ( -1.220 1.220 -1.015) 2.002 9.161 ( -15.215 15.215 2.516) 21.664 10.661 ( 0.152 -0.152 -11.074) 11.076 ======================= Grid point 74 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -0.000 17.965 0.000) 17.965 0.931 ( -0.000 21.328 0.000) 21.328 2.131 ( -0.000 39.399 0.000) 39.399 2.466 ( -0.000 4.046 0.000) 4.046 2.963 ( -0.000 19.357 0.000) 19.357 3.149 ( -0.000 11.768 0.000) 11.768 3.173 ( 0.000 -2.227 -0.000) 2.227 3.373 ( -0.000 7.038 0.000) 7.038 3.526 ( -0.000 13.162 0.000) 13.162 4.025 ( 0.000 -0.800 -0.000) 0.800 4.109 ( -0.000 8.346 0.000) 8.346 4.430 ( -0.000 15.384 0.000) 15.384 4.769 ( -0.000 3.066 0.000) 3.066 5.128 ( -0.000 5.159 0.000) 5.159 5.171 ( -0.000 7.890 0.000) 7.890 5.580 ( -0.000 11.654 0.000) 11.654 6.135 ( -0.000 22.163 0.000) 22.163 6.741 ( 0.000 -0.674 -0.000) 0.674 7.066 ( -0.000 2.229 0.000) 2.229 7.481 ( 0.000 -0.145 -0.000) 0.145 7.871 ( 0.000 -3.318 -0.000) 3.318 8.199 ( 0.000 -1.150 -0.000) 1.150 8.823 ( -0.000 22.376 0.000) 22.376 10.896 ( 0.000 -8.697 -0.000) 8.697 ======================= Grid point 75 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 5.321 16.593 0.000) 17.425 1.537 ( 27.162 9.540 0.000) 28.789 2.694 ( 13.684 3.196 0.000) 14.052 2.709 ( 4.753 9.696 0.000) 10.799 2.997 ( -14.620 9.301 -0.000) 17.327 3.185 ( -12.156 1.527 -0.000) 12.252 3.349 ( -0.422 11.656 0.000) 11.663 3.547 ( 4.724 11.174 0.000) 12.131 4.030 ( 2.611 0.097 0.000) 2.612 4.039 ( 16.812 8.468 0.000) 18.824 4.244 ( -4.064 8.237 0.000) 9.185 4.395 ( -9.313 7.925 -0.000) 12.229 5.258 ( 4.593 5.574 0.000) 7.222 5.294 ( 24.903 5.640 0.000) 25.534 5.568 ( 17.022 10.055 0.000) 19.770 5.830 ( 2.568 9.922 0.000) 10.249 6.586 ( 8.425 6.619 0.000) 10.714 6.866 ( 4.011 15.047 0.000) 15.572 7.135 ( 3.291 0.905 0.000) 3.413 7.504 ( 1.453 2.535 0.000) 2.922 7.925 ( 11.206 -2.738 0.000) 11.536 8.224 ( 3.573 -0.716 0.000) 3.644 9.312 ( 4.922 19.261 0.000) 19.880 10.698 ( -0.312 -8.906 -0.000) 8.911 ======================= Grid point 76 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 6.290 10.671 0.000) 12.387 2.130 ( 15.356 2.259 0.000) 15.521 2.729 ( -11.627 2.992 -0.000) 12.006 2.873 ( -14.010 -2.370 -0.000) 14.209 3.002 ( 10.826 -2.431 0.000) 11.095 3.083 ( 18.037 1.932 0.000) 18.140 3.541 ( 2.762 2.299 0.000) 3.594 3.741 ( -3.644 6.738 0.000) 7.661 4.124 ( 3.706 1.034 0.000) 3.847 4.238 ( -1.336 0.854 -0.000) 1.586 4.482 ( 13.038 1.562 0.000) 13.131 4.495 ( 6.867 2.491 0.000) 7.305 5.518 ( 10.476 4.268 0.000) 11.312 5.810 ( 17.869 1.591 0.000) 17.940 6.044 ( 4.795 2.737 0.000) 5.521 6.093 ( 16.361 3.856 0.000) 16.809 6.791 ( 8.672 1.941 0.000) 8.887 7.210 ( 6.644 -4.023 0.000) 7.767 7.397 ( 15.294 11.244 0.000) 18.982 7.670 ( 6.872 4.567 0.000) 8.251 8.158 ( 14.113 -1.767 0.000) 14.223 8.291 ( 3.223 0.287 0.000) 3.236 9.754 ( 7.498 11.486 0.000) 13.716 10.532 ( 1.257 -9.380 -0.000) 9.464 ======================= Grid point 77 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 5.817 5.579 0.000) 8.060 2.232 ( -0.149 -3.742 -0.000) 3.745 2.558 ( -8.601 3.526 -0.000) 9.296 2.598 ( -9.287 0.254 -0.000) 9.291 3.284 ( 18.436 -2.838 0.000) 18.653 3.458 ( 14.133 1.694 0.000) 14.234 3.524 ( 1.968 -8.653 -0.000) 8.874 3.697 ( -2.707 -4.452 -0.000) 5.211 4.193 ( 3.525 -1.408 0.000) 3.796 4.219 ( 2.499 -3.424 0.000) 4.239 4.655 ( 8.164 -3.325 0.000) 8.815 4.667 ( 8.360 -4.415 0.000) 9.454 5.813 ( 11.425 1.770 0.000) 11.561 5.995 ( 4.509 -7.389 -0.000) 8.657 6.189 ( 8.627 0.194 0.000) 8.630 6.293 ( 5.758 -5.205 0.000) 7.762 7.046 ( 14.233 -1.910 0.000) 14.361 7.211 ( 7.122 -10.623 -0.000) 12.789 7.805 ( 13.004 -0.869 0.000) 13.033 7.868 ( 8.133 -2.879 0.000) 8.627 8.342 ( 6.917 -2.148 0.000) 7.243 8.356 ( 2.514 -0.164 0.000) 2.519 10.083 ( 9.760 4.294 0.000) 10.663 10.338 ( -0.166 -11.066 -0.000) 11.067 ======================= Grid point 83 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 0.000 0.000 -19.324) 19.324 0.467 ( 0.000 0.000 -19.324) 19.324 0.860 ( 0.000 0.000 -36.984) 36.984 2.325 ( -0.000 -0.000 2.615) 2.615 2.325 ( -0.000 -0.000 2.615) 2.615 2.846 ( -0.000 -0.000 0.923) 0.923 2.846 ( -0.000 -0.000 0.923) 0.923 3.185 ( 0.000 0.000 -1.968) 1.968 3.185 ( 0.000 0.000 -1.968) 1.968 3.399 ( -0.000 -0.000 5.944) 5.944 4.024 ( -0.000 -0.000 3.898) 3.898 4.711 ( 0.000 0.000 -0.659) 0.659 4.711 ( 0.000 0.000 -0.659) 0.659 4.719 ( -0.000 -0.000 12.587) 12.587 4.993 ( -0.000 -0.000 1.356) 1.356 4.993 ( -0.000 -0.000 1.356) 1.356 6.743 ( -0.000 -0.000 9.071) 9.071 6.936 ( -0.000 -0.000 6.715) 6.715 7.577 ( 0.000 0.000 -6.369) 6.369 7.887 ( -0.000 -0.000 4.410) 4.410 7.887 ( -0.000 -0.000 4.410) 4.410 8.274 ( 0.000 0.000 -3.052) 3.052 8.274 ( 0.000 0.000 -3.052) 3.052 9.173 ( -0.000 -0.000 6.976) 6.976 ======================= Grid point 86 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 9.142 9.142 -6.167) 14.325 2.313 ( 4.831 4.831 -5.136) 8.547 2.547 ( -4.148 -4.148 -0.495) 5.887 2.734 ( -6.899 -6.899 0.627) 9.777 3.043 ( 10.090 10.090 9.084) 16.916 3.335 ( 3.763 3.763 11.460) 12.635 3.482 ( 8.856 8.856 -6.938) 14.317 3.529 ( 5.301 5.301 1.279) 7.605 4.166 ( 3.092 3.092 -1.101) 4.509 4.216 ( 3.504 3.504 -0.357) 4.968 4.557 ( 8.258 8.258 -0.500) 11.689 4.640 ( 8.005 8.005 -2.408) 11.574 5.563 ( 9.458 9.458 0.671) 13.392 5.975 ( 6.725 6.725 4.606) 10.567 6.057 ( 6.579 6.579 -4.586) 10.373 6.266 ( 9.847 9.847 -2.758) 14.196 6.954 ( 8.926 8.926 -7.678) 14.775 7.205 ( 10.757 10.757 8.900) 17.625 7.537 ( 10.998 10.998 -5.036) 16.348 7.611 ( 6.486 6.486 5.812) 10.859 8.328 ( 1.152 1.152 0.321) 1.661 8.333 ( 4.862 4.862 0.338) 6.884 9.718 ( 12.046 12.046 -2.234) 17.182 10.611 ( -2.332 -2.332 4.013) 5.195 ======================= Grid point 87 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 6.309 6.309 -4.684) 10.077 2.319 ( -2.781 -2.781 -4.417) 5.914 2.427 ( -1.470 -1.470 -0.516) 2.143 2.487 ( -4.453 -4.453 0.141) 6.298 3.337 ( 4.545 4.545 10.271) 12.117 3.420 ( 0.263 0.263 11.583) 11.589 3.722 ( 3.026 3.026 -0.767) 4.348 3.724 ( 3.044 3.044 -3.951) 5.843 4.277 ( 2.025 2.025 -1.954) 3.467 4.305 ( 0.798 0.798 -1.357) 1.765 4.800 ( 3.484 3.484 -2.123) 5.365 4.835 ( 1.823 1.823 -2.683) 3.722 5.905 ( 6.925 6.925 0.149) 9.794 6.080 ( -1.245 -1.245 2.341) 2.929 6.292 ( 4.717 4.717 -1.675) 6.878 6.416 ( -0.897 -0.897 -1.590) 2.034 7.329 ( 7.423 7.423 -7.921) 13.151 7.449 ( 1.675 1.675 -1.748) 2.944 7.892 ( 5.266 5.266 6.853) 10.120 7.911 ( 5.049 5.049 3.538) 7.969 8.388 ( 1.860 1.860 -0.116) 2.633 8.439 ( 0.207 0.207 0.443) 0.530 10.140 ( 9.004 9.004 -1.092) 12.781 10.447 ( -5.960 -5.960 0.913) 8.477 ======================= Grid point 92 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.000 -10.456 -6.605) 12.368 1.461 ( 0.000 -8.954 -13.867) 16.507 2.315 ( 0.000 -27.820 -6.941) 28.673 2.416 ( 0.000 -5.086 1.037) 5.190 2.897 ( 0.000 -14.078 3.042) 14.403 2.985 ( 0.000 -11.659 -1.265) 11.728 3.148 ( 0.000 -13.747 1.684) 13.850 3.384 ( -0.000 -6.998 10.533) 12.645 3.495 ( 0.000 -8.649 -1.744) 8.823 3.551 ( 0.000 -11.189 -2.008) 11.367 4.095 ( 0.000 -12.019 2.654) 12.308 4.344 ( -0.000 -9.028 11.181) 14.371 4.804 ( 0.000 -3.267 -1.233) 3.492 5.067 ( -0.000 -4.915 1.715) 5.205 5.206 ( 0.000 -17.592 -1.198) 17.633 5.538 ( -0.000 -16.066 6.026) 17.159 6.493 ( -0.000 4.345 0.204) 4.350 6.585 ( 0.000 -5.017 0.335) 5.028 7.205 ( 0.000 2.126 -7.075) 7.388 7.578 ( 0.000 3.981 -3.646) 5.399 7.740 ( -0.000 1.390 4.125) 4.353 8.286 ( 0.000 2.397 -2.396) 3.389 8.896 ( 0.000 -25.145 -3.724) 25.419 10.142 ( -0.000 -17.382 21.090) 27.330 ======================= Grid point 93 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 10.632 -10.632 -9.615) 17.847 1.315 ( 18.273 -18.273 -9.732) 27.614 1.854 ( 12.713 -12.713 -16.230) 24.221 2.470 ( 7.726 -7.726 4.795) 11.933 2.585 ( 13.929 -13.929 -4.655) 20.242 2.828 ( 0.988 -0.988 0.808) 1.614 2.977 ( 3.984 -3.984 6.172) 8.357 3.273 ( 1.378 -1.378 6.618) 6.899 3.389 ( 8.838 -8.838 -2.411) 12.729 3.532 ( 12.980 -12.980 -0.150) 18.358 3.945 ( 2.968 -2.968 5.943) 7.276 4.210 ( -3.124 3.124 10.746) 11.619 4.854 ( 5.706 -5.706 -0.701) 8.100 4.963 ( 11.094 -11.094 -0.634) 15.702 5.138 ( 8.971 -8.971 2.148) 12.868 5.283 ( 13.007 -13.007 6.597) 19.542 6.528 ( 0.989 -0.989 6.358) 6.510 6.584 ( -6.111 6.111 -0.365) 8.651 7.269 ( -7.319 7.319 -9.203) 13.850 7.565 ( -3.447 3.447 -1.709) 5.166 7.971 ( 3.569 -3.569 -1.513) 5.270 8.200 ( 0.510 -0.510 1.272) 1.462 8.632 ( 13.375 -13.375 -4.371) 19.414 9.861 ( 19.909 -19.909 24.952) 37.621 ======================= Grid point 97 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -3.704 7.989 1.587) 8.948 2.421 ( 1.393 1.053 0.195) 1.757 2.540 ( -0.087 -8.057 1.103) 8.133 2.617 ( 2.728 -8.056 -0.699) 8.534 3.078 ( -3.179 8.661 0.798) 9.261 3.162 ( -1.171 6.909 -2.225) 7.352 3.587 ( -3.029 7.150 -0.954) 7.824 3.708 ( -3.182 4.644 1.126) 5.741 4.234 ( -1.624 4.277 0.090) 4.576 4.293 ( -2.465 0.876 -0.412) 2.648 4.691 ( -3.763 9.301 -0.356) 10.040 4.775 ( -2.886 7.263 -0.408) 7.826 5.737 ( -3.692 12.112 1.912) 12.805 5.968 ( -2.135 5.664 -1.811) 6.318 6.227 ( -2.647 4.837 1.108) 5.624 6.394 ( -2.069 5.825 -0.930) 6.251 7.173 ( -4.736 17.525 -3.811) 18.549 7.409 ( -8.336 9.822 9.643) 16.092 7.509 ( -0.557 9.452 -8.372) 12.639 7.787 ( -3.505 8.014 2.583) 9.120 8.343 ( -1.383 4.031 -0.076) 4.262 8.367 ( 0.151 5.104 -0.352) 5.119 9.986 ( -6.280 9.497 2.351) 11.626 10.464 ( 1.715 -0.335 -3.160) 3.611 ======================= Grid point 101 (48/75) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 0.000 -0.769 0.107) 0.777 1.836 ( 0.000 4.202 -4.196) 5.938 2.569 ( 0.000 -1.893 -0.287) 1.915 2.727 ( -0.000 -2.633 3.214) 4.155 3.196 ( 0.000 -4.257 -2.834) 5.114 3.517 ( 0.000 -6.490 -1.101) 6.583 3.532 ( -0.000 -3.940 1.303) 4.150 3.655 ( -0.000 -3.214 2.102) 3.840 3.789 ( 0.000 -3.624 -5.863) 6.893 3.890 ( 0.000 -2.567 -0.918) 2.726 4.457 ( -0.000 -6.636 5.340) 8.517 4.745 ( -0.000 -10.116 3.748) 10.788 4.928 ( -0.000 -0.571 0.239) 0.619 5.249 ( 0.000 -3.205 -0.816) 3.307 5.661 ( -0.000 -1.808 6.203) 6.461 5.884 ( 0.000 -5.972 -0.758) 6.020 6.508 ( 0.000 -1.713 -3.597) 3.984 6.986 ( 0.000 -9.126 1.991) 9.341 7.260 ( 0.000 5.826 -3.192) 6.643 7.545 ( 0.000 0.762 -1.544) 1.722 7.673 ( -0.000 -1.587 1.139) 1.954 8.219 ( 0.000 2.051 -0.562) 2.127 9.697 ( 0.000 -3.314 -1.414) 3.603 10.312 ( -0.000 -8.363 2.506) 8.731 ======================= Grid point 102 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 20.412 -5.145 -1.932) 21.139 1.909 ( 7.460 -1.153 -7.244) 10.463 2.585 ( 4.234 -4.459 1.507) 6.331 2.712 ( 8.501 -6.692 -0.506) 10.830 3.006 ( -5.411 -6.621 -0.501) 8.566 3.107 ( -15.302 -5.697 1.202) 16.372 3.272 ( -1.563 -10.521 3.484) 11.193 3.517 ( -0.236 -11.980 -6.805) 13.779 3.868 ( 13.897 -9.019 -1.056) 16.601 3.999 ( 13.640 -9.076 1.326) 16.438 4.202 ( -2.711 -9.967 5.624) 11.761 4.299 ( -6.595 -14.260 5.909) 16.786 5.129 ( 16.545 -5.571 -4.075) 17.927 5.354 ( 16.478 -6.882 3.436) 18.185 5.642 ( 10.158 -13.168 2.298) 16.789 5.766 ( 6.988 -11.564 3.326) 13.915 6.511 ( 4.739 -2.433 -1.882) 5.650 6.803 ( 3.419 -12.023 1.003) 12.540 7.359 ( 3.795 0.223 -3.799) 5.374 7.520 ( -1.031 -1.465 -1.004) 2.053 7.853 ( 14.200 2.263 0.440) 14.386 8.282 ( 0.904 1.369 -0.748) 1.803 9.541 ( 6.324 -16.287 -6.030) 18.483 10.125 ( 2.785 -12.387 10.274) 16.332 ======================= Grid point 103 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 6.862 -6.862 -8.082) 12.629 2.123 ( 11.737 -11.737 1.989) 16.717 2.581 ( 12.888 -12.888 -7.364) 19.658 2.607 ( 4.649 -4.649 -1.532) 6.751 2.877 ( -2.643 2.643 2.761) 4.647 2.915 ( 1.715 -1.715 -0.499) 2.476 3.221 ( 4.380 -4.380 3.573) 7.151 3.284 ( 10.795 -10.795 -1.109) 15.307 3.915 ( 11.144 -11.144 -0.852) 15.783 3.969 ( 6.293 -6.293 2.264) 9.184 4.076 ( 7.249 -7.249 5.138) 11.467 4.122 ( 12.814 -12.814 4.075) 18.575 5.276 ( 11.001 -11.001 -5.297) 16.435 5.472 ( 10.471 -10.471 0.233) 14.811 5.592 ( 17.027 -17.027 4.571) 24.510 5.700 ( 14.443 -14.443 6.145) 21.330 6.571 ( 3.451 -3.451 -1.928) 5.248 6.680 ( 9.771 -9.771 1.503) 13.899 7.412 ( 5.438 -5.438 -4.009) 8.673 7.480 ( -0.754 0.754 -0.765) 1.313 8.156 ( 3.735 -3.735 -1.558) 5.507 8.223 ( 2.007 -2.007 1.324) 3.132 9.418 ( 15.143 -15.143 -9.506) 23.430 10.002 ( 11.230 -11.230 15.447) 22.155 ======================= Grid point 110 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -0.000 12.303 0.000) 12.303 1.332 ( -0.000 18.134 0.000) 18.134 2.542 ( -0.000 3.188 0.000) 3.188 2.662 ( -0.000 12.275 0.000) 12.275 3.261 ( -0.000 9.001 0.000) 9.001 3.268 ( -0.000 11.538 0.000) 11.538 3.374 ( -0.000 9.704 0.000) 9.704 3.502 ( -0.000 5.751 0.000) 5.751 3.762 ( -0.000 9.446 0.000) 9.446 4.011 ( 0.000 -0.621 -0.000) 0.621 4.308 ( -0.000 9.405 0.000) 9.405 4.693 ( -0.000 10.002 0.000) 10.002 4.838 ( -0.000 3.549 0.000) 3.549 5.232 ( -0.000 4.579 0.000) 4.579 5.349 ( -0.000 9.249 0.000) 9.249 5.805 ( -0.000 9.535 0.000) 9.535 6.488 ( -0.000 10.122 0.000) 10.122 6.838 ( -0.000 11.408 0.000) 11.408 7.102 ( -0.000 0.727 0.000) 0.727 7.492 ( -0.000 1.380 0.000) 1.380 7.796 ( 0.000 -3.911 -0.000) 3.911 8.182 ( 0.000 -0.354 -0.000) 0.354 9.263 ( -0.000 20.055 0.000) 20.055 10.703 ( 0.000 -9.977 -0.000) 9.977 ======================= Grid point 111 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 24.574 4.775 0.000) 25.034 1.686 ( 2.985 12.910 0.000) 13.250 2.740 ( 14.064 1.227 0.000) 14.117 2.768 ( 2.567 -1.061 0.000) 2.778 3.144 ( -17.763 4.016 -0.000) 18.211 3.179 ( -14.554 -2.020 -0.000) 14.693 3.503 ( -0.270 3.210 0.000) 3.221 3.760 ( 4.876 7.608 0.000) 9.036 4.023 ( 4.763 -0.990 0.000) 4.865 4.147 ( 15.801 2.123 0.000) 15.943 4.347 ( -4.992 1.108 -0.000) 5.114 4.498 ( -9.263 1.896 -0.000) 9.455 5.343 ( 5.988 2.543 0.000) 6.506 5.369 ( 24.937 1.249 0.000) 24.969 5.729 ( 17.388 4.991 0.000) 18.090 5.962 ( 2.944 2.703 0.000) 3.997 6.647 ( 5.717 0.844 0.000) 5.779 7.108 ( 3.312 -3.897 0.000) 5.115 7.171 ( 6.634 12.639 0.000) 14.274 7.565 ( 3.367 2.708 0.000) 4.321 7.864 ( 12.931 -2.956 0.000) 13.264 8.223 ( 3.023 0.736 0.000) 3.111 9.636 ( 4.002 11.897 0.000) 12.552 10.509 ( 0.761 -9.838 -0.000) 9.867 ======================= Grid point 112 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 4.543 6.709 0.000) 8.102 2.131 ( 12.376 -1.904 0.000) 12.522 2.791 ( -11.455 2.682 -0.000) 11.765 2.824 ( -12.733 -2.337 -0.000) 12.945 2.913 ( 12.280 -5.618 0.000) 13.504 3.111 ( 18.711 0.796 0.000) 18.728 3.488 ( 1.641 -7.607 -0.000) 7.782 3.761 ( -3.377 -4.697 -0.000) 5.785 4.127 ( 3.464 -1.369 0.000) 3.725 4.195 ( -0.872 -4.893 -0.000) 4.970 4.443 ( 13.485 -5.237 0.000) 14.466 4.473 ( 8.202 -4.780 0.000) 9.493 5.569 ( 12.074 0.667 0.000) 12.093 5.776 ( 17.504 -5.127 0.000) 18.240 6.033 ( 6.231 -3.820 0.000) 7.309 6.078 ( 15.086 -5.294 0.000) 15.988 6.791 ( 10.348 -2.158 0.000) 10.571 7.068 ( 6.108 -9.593 -0.000) 11.372 7.531 ( 12.353 2.339 0.000) 12.572 7.698 ( 7.808 -2.403 0.000) 8.169 8.125 ( 14.075 -0.874 0.000) 14.102 8.305 ( 2.643 0.784 0.000) 2.757 9.898 ( 8.226 2.361 0.000) 8.558 10.315 ( 1.670 -12.084 -0.000) 12.199 ======================= Grid point 113 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 0.852 -3.056 0.000) 3.173 2.141 ( 3.056 -0.852 0.000) 3.173 2.651 ( -5.521 5.449 0.000) 7.757 2.651 ( -5.449 5.521 0.000) 7.757 3.225 ( 4.215 -18.292 -0.000) 18.771 3.225 ( 18.292 -4.215 0.000) 18.771 3.509 ( -0.201 -11.026 -0.000) 11.028 3.509 ( 11.026 0.201 0.000) 11.028 4.134 ( 4.058 -4.334 0.000) 5.938 4.134 ( 4.334 -4.058 0.000) 5.938 4.524 ( 9.524 -9.525 0.000) 13.469 4.524 ( 9.525 -9.524 0.000) 13.469 5.797 ( 4.569 -10.956 -0.000) 11.871 5.797 ( 10.956 -4.569 0.000) 11.871 6.121 ( 7.553 -11.499 -0.000) 13.757 6.121 ( 11.499 -7.553 0.000) 13.757 6.959 ( 7.714 -11.164 0.000) 13.570 6.959 ( 11.164 -7.714 0.000) 13.570 7.723 ( 7.389 -9.089 0.000) 11.714 7.723 ( 9.089 -7.389 0.000) 11.714 8.311 ( 0.920 -5.061 -0.000) 5.144 8.311 ( 5.061 -0.920 0.000) 5.144 10.100 ( 4.596 -9.761 0.000) 10.789 10.100 ( 9.761 -4.596 0.000) 10.789 ======================= Grid point 130 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.000 -8.517 -10.637) 13.627 1.205 ( 0.000 -20.636 -11.552) 23.650 1.765 ( 0.000 -18.459 -22.392) 29.019 2.318 ( -0.000 -4.180 1.417) 4.413 2.485 ( 0.000 -18.797 0.168) 18.797 2.863 ( -0.000 -5.756 5.102) 7.691 2.895 ( -0.000 -9.906 3.318) 10.447 3.266 ( -0.000 -4.053 8.271) 9.211 3.329 ( 0.000 -6.769 -2.614) 7.257 3.344 ( 0.000 -8.218 -3.398) 8.893 3.923 ( -0.000 -4.716 6.884) 8.344 4.278 ( -0.000 2.260 14.659) 14.832 4.751 ( 0.000 -1.850 -1.131) 2.169 4.880 ( 0.000 -13.219 -0.399) 13.225 4.986 ( -0.000 -2.846 1.665) 3.297 5.175 ( -0.000 -17.636 4.881) 18.299 6.522 ( -0.000 0.071 7.636) 7.637 6.660 ( -0.000 7.340 4.903) 8.827 7.403 ( 0.000 19.582 -9.281) 21.670 7.689 ( 0.000 7.253 -7.450) 10.397 7.766 ( -0.000 0.993 4.763) 4.865 8.327 ( 0.000 1.522 -2.703) 3.102 8.424 ( 0.000 -18.587 -1.886) 18.682 9.599 ( -0.000 -36.458 24.036) 43.668 ======================= Grid point 135 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( -5.684 5.684 0.847) 8.083 2.387 ( 2.632 -2.632 -0.107) 3.723 2.442 ( 2.475 -2.475 0.391) 3.522 2.481 ( 4.105 -4.105 -0.415) 5.820 3.210 ( -3.598 3.598 0.668) 5.132 3.246 ( -1.626 1.626 -1.122) 2.559 3.716 ( -4.297 4.297 -0.941) 6.149 3.776 ( -1.569 1.569 1.010) 2.438 4.304 ( -1.953 1.953 0.192) 2.769 4.320 ( -1.225 1.225 -0.322) 1.762 4.829 ( -3.966 3.966 -0.081) 5.609 4.870 ( -1.992 1.992 -0.165) 2.822 5.924 ( -5.764 5.764 1.787) 8.345 6.030 ( -0.650 0.650 -1.747) 1.974 6.318 ( -3.700 3.700 0.647) 5.273 6.430 ( 1.031 -1.031 -0.561) 1.562 7.433 ( -7.503 7.503 -4.157) 11.396 7.538 ( -2.578 2.578 6.578) 7.521 7.718 ( -8.394 8.394 -4.745) 12.784 7.884 ( -1.126 1.126 2.356) 2.844 8.393 ( -1.797 1.797 0.275) 2.557 8.428 ( -0.587 0.587 -0.476) 0.956 10.173 ( -7.678 7.678 1.806) 11.007 10.413 ( 4.020 -4.020 -2.090) 6.056 ======================= Grid point 139 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.000 -5.387 -1.343) 5.552 1.856 ( 0.000 -1.993 -10.351) 10.541 2.505 ( 0.000 -4.255 -0.108) 4.256 2.650 ( -0.000 -5.999 5.222) 7.954 3.055 ( 0.000 -9.265 -2.105) 9.501 3.320 ( 0.000 -12.322 2.196) 12.516 3.375 ( 0.000 -11.364 1.584) 11.474 3.488 ( 0.000 -12.672 -3.117) 13.050 3.686 ( 0.000 -6.628 -2.200) 6.984 3.785 ( 0.000 -7.533 -1.349) 7.653 4.258 ( -0.000 -11.924 7.741) 14.216 4.438 ( -0.000 -19.108 5.267) 19.820 4.891 ( 0.000 -2.818 -0.364) 2.841 5.155 ( 0.000 -5.650 0.015) 5.650 5.533 ( 0.000 -11.152 2.658) 11.464 5.697 ( 0.000 -11.840 1.759) 11.970 6.463 ( 0.000 -2.368 -0.476) 2.415 6.772 ( 0.000 -11.009 0.176) 11.010 7.324 ( 0.000 1.213 -4.512) 4.672 7.571 ( 0.000 2.434 -2.078) 3.200 7.654 ( -0.000 -0.280 2.182) 2.200 8.270 ( 0.000 2.888 -1.099) 3.091 9.475 ( 0.000 -18.067 -5.127) 18.780 10.098 ( -0.000 -13.865 9.868) 17.018 ======================= Grid point 140 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 20.557 -6.255 -4.025) 21.862 1.820 ( 8.955 -8.883 -8.341) 15.122 2.436 ( 2.313 -16.985 -4.166) 17.640 2.501 ( 6.675 -5.640 0.313) 8.744 2.883 ( 2.279 -5.247 -1.456) 5.903 2.966 ( -5.946 -7.819 2.563) 10.152 3.073 ( 2.940 -10.273 4.661) 11.658 3.227 ( 0.540 -13.930 -1.413) 14.012 3.657 ( 11.733 -10.849 -2.645) 16.197 3.776 ( 12.880 -12.472 1.646) 18.004 3.998 ( -1.010 -13.262 3.553) 13.767 4.019 ( -0.544 -7.626 9.954) 12.551 5.009 ( 14.327 -5.826 -2.967) 15.748 5.213 ( 14.386 -6.624 2.369) 16.014 5.311 ( 8.380 -18.296 0.171) 20.125 5.477 ( 6.698 -16.629 5.152) 18.653 6.475 ( 4.800 -1.262 1.494) 5.183 6.588 ( 0.798 -8.106 0.354) 8.152 7.351 ( 0.322 0.688 -5.561) 5.612 7.524 ( -3.646 1.490 0.596) 3.984 7.928 ( 14.541 5.404 -0.640) 15.526 8.277 ( -3.968 -2.736 -0.491) 4.845 9.142 ( 11.337 -21.210 -8.317) 25.447 9.798 ( 7.705 -19.824 16.752) 27.074 ======================= Grid point 148 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -0.000 6.061 0.000) 6.061 1.659 ( -0.000 14.044 0.000) 14.044 2.585 ( -0.000 0.867 0.000) 0.867 2.744 ( 0.000 -1.054 -0.000) 1.054 3.330 ( 0.000 -1.177 -0.000) 1.177 3.509 ( -0.000 9.414 0.000) 9.414 3.515 ( -0.000 3.755 0.000) 3.755 3.588 ( -0.000 1.720 0.000) 1.720 3.893 ( -0.000 3.423 0.000) 3.423 3.986 ( 0.000 -2.362 -0.000) 2.362 4.425 ( -0.000 1.314 0.000) 1.314 4.807 ( -0.000 0.627 0.000) 0.627 4.901 ( -0.000 2.344 0.000) 2.344 5.291 ( -0.000 0.882 0.000) 0.882 5.515 ( -0.000 6.256 0.000) 6.256 5.932 ( -0.000 2.507 0.000) 2.507 6.583 ( -0.000 1.206 0.000) 1.206 7.075 ( 0.000 -3.629 -0.000) 3.629 7.110 ( -0.000 12.566 0.000) 12.566 7.532 ( -0.000 2.155 0.000) 2.155 7.719 ( 0.000 -3.544 -0.000) 3.544 8.189 ( -0.000 1.101 0.000) 1.101 9.595 ( -0.000 11.906 0.000) 11.906 10.502 ( 0.000 -9.988 -0.000) 9.988 ======================= Grid point 149 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 23.220 -0.286 0.000) 23.222 1.899 ( 1.297 7.987 0.000) 8.092 2.704 ( 3.631 -4.841 0.000) 6.051 2.740 ( 14.803 -1.292 0.000) 14.859 3.111 ( -12.628 -4.405 -0.000) 13.375 3.167 ( -19.157 -1.449 -0.000) 19.212 3.471 ( -1.035 -6.402 -0.000) 6.485 3.799 ( 1.712 -4.013 -0.000) 4.363 3.988 ( 9.768 -2.664 0.000) 10.125 4.124 ( 15.062 -4.332 0.000) 15.673 4.280 ( -4.628 -7.460 -0.000) 8.779 4.456 ( -8.624 -6.259 -0.000) 10.656 5.333 ( 24.724 -4.657 0.000) 25.159 5.355 ( 8.398 -1.460 0.000) 8.524 5.749 ( 15.074 -3.167 0.000) 15.403 5.932 ( 3.596 -5.698 -0.000) 6.737 6.625 ( 6.040 -2.980 0.000) 6.735 6.980 ( 2.603 -8.383 -0.000) 8.778 7.350 ( 5.333 5.250 0.000) 7.483 7.582 ( 3.189 -1.393 0.000) 3.480 7.826 ( 13.624 -0.385 0.000) 13.630 8.252 ( 2.328 1.950 0.000) 3.036 9.763 ( 4.805 0.175 0.000) 4.808 10.289 ( 0.773 -12.407 -0.000) 12.431 ======================= Grid point 150 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 3.950 1.415 0.000) 4.196 2.065 ( 10.739 -4.216 0.000) 11.537 2.787 ( -6.961 -1.273 -0.000) 7.077 2.790 ( 6.252 -5.298 0.000) 8.195 2.837 ( 1.006 1.010 0.000) 1.426 3.080 ( 13.812 -7.514 0.000) 15.723 3.274 ( 5.246 -9.131 -0.000) 10.530 3.569 ( -3.369 -13.737 -0.000) 14.144 4.055 ( 3.843 -5.568 -0.000) 6.765 4.065 ( 1.977 -7.098 -0.000) 7.368 4.280 ( 14.076 -10.534 0.000) 17.582 4.308 ( 10.317 -11.189 0.000) 15.220 5.540 ( 13.169 -3.695 0.000) 13.677 5.616 ( 15.670 -10.020 0.000) 18.599 5.879 ( 10.155 -11.564 0.000) 15.390 5.886 ( 14.600 -13.282 0.000) 19.737 6.716 ( 10.557 -4.657 0.000) 11.539 6.849 ( 4.481 -11.350 -0.000) 12.202 7.521 ( 8.451 -2.385 0.000) 8.781 7.592 ( 5.575 -6.715 0.000) 8.728 8.134 ( 12.274 1.750 0.000) 12.399 8.300 ( 0.370 -2.050 -0.000) 2.083 9.849 ( 12.186 -6.695 0.000) 13.904 10.035 ( 3.523 -15.905 -0.000) 16.291 ======================= Grid point 168 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.000 0.000 -13.042) 13.042 0.836 ( 0.000 0.000 -13.042) 13.042 1.632 ( 0.000 0.000 -31.343) 31.343 2.270 ( -0.000 -0.000 1.642) 1.642 2.270 ( -0.000 -0.000 1.642) 1.642 2.790 ( -0.000 -0.000 4.054) 4.054 2.790 ( -0.000 -0.000 4.054) 4.054 3.226 ( -0.000 -0.000 8.875) 8.875 3.256 ( 0.000 0.000 -4.017) 4.017 3.256 ( 0.000 0.000 -4.017) 4.017 3.881 ( -0.000 -0.000 8.751) 8.751 4.342 ( -0.000 -0.000 19.697) 19.697 4.732 ( 0.000 0.000 -1.065) 1.065 4.732 ( 0.000 0.000 -1.065) 1.065 4.957 ( -0.000 -0.000 1.611) 1.611 4.957 ( -0.000 -0.000 1.611) 1.611 6.527 ( -0.000 -0.000 8.875) 8.875 6.736 ( -0.000 -0.000 10.332) 10.332 7.752 ( 0.000 0.000 -9.132) 9.132 7.776 ( -0.000 -0.000 4.957) 4.957 7.776 ( -0.000 -0.000 4.957) 4.957 8.343 ( 0.000 0.000 -2.791) 2.791 8.343 ( 0.000 0.000 -2.791) 2.791 8.952 ( -0.000 -0.000 12.381) 12.381 ======================= Grid point 177 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 0.000 -7.436 -2.966) 8.006 1.754 ( 0.000 -9.149 -11.767) 14.906 2.407 ( 0.000 -5.137 -0.163) 5.140 2.423 ( 0.000 -16.065 -2.060) 16.197 2.852 ( 0.000 -10.736 0.895) 10.774 3.040 ( 0.000 -15.555 0.611) 15.567 3.095 ( 0.000 -15.350 2.425) 15.540 3.211 ( 0.000 -11.867 1.348) 11.943 3.530 ( 0.000 -8.124 -1.541) 8.269 3.602 ( 0.000 -9.918 -2.062) 10.130 4.029 ( -0.000 -12.347 4.139) 13.022 4.045 ( -0.000 -14.866 12.456) 19.394 4.827 ( 0.000 -3.169 -0.717) 3.249 5.041 ( 0.000 -5.180 0.579) 5.212 5.231 ( 0.000 -17.297 -0.752) 17.314 5.413 ( -0.000 -16.185 4.209) 16.723 6.425 ( -0.000 -1.400 3.004) 3.315 6.585 ( 0.000 -6.609 0.802) 6.657 7.362 ( 0.000 4.007 -5.702) 6.969 7.658 ( 0.000 6.529 -3.074) 7.216 7.659 ( -0.000 0.631 2.809) 2.879 8.329 ( 0.000 2.729 -1.362) 3.050 9.012 ( 0.000 -26.200 -6.507) 26.996 9.719 ( -0.000 -23.918 16.094) 28.828 ======================= Grid point 178 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 12.212 -12.212 -5.486) 18.121 1.480 ( 17.136 -17.136 -4.172) 24.590 2.190 ( 4.091 -4.091 -12.519) 13.791 2.400 ( 5.241 -5.241 1.238) 7.514 2.721 ( 14.386 -14.386 -6.782) 21.446 2.813 ( 4.040 -4.040 0.453) 5.732 2.855 ( 5.458 -5.458 4.246) 8.809 3.084 ( 2.819 -2.819 9.739) 10.523 3.466 ( 7.182 -7.182 -3.391) 10.708 3.533 ( 10.214 -10.214 0.214) 14.446 3.804 ( 5.301 -5.301 5.475) 9.284 3.929 ( 1.585 -1.585 12.078) 12.284 4.896 ( 6.918 -6.918 -2.474) 10.091 4.977 ( 11.080 -11.080 0.011) 15.670 5.088 ( 7.614 -7.614 1.442) 10.863 5.159 ( 10.657 -10.657 4.198) 15.645 6.428 ( 2.950 -2.950 2.279) 4.754 6.512 ( 0.259 -0.259 4.696) 4.710 7.428 ( -6.584 6.584 -5.081) 10.607 7.569 ( -3.302 3.302 1.359) 4.863 8.039 ( 1.975 -1.975 -4.234) 5.072 8.175 ( -0.562 0.562 1.231) 1.465 8.766 ( 15.363 -15.363 -7.968) 23.142 9.372 ( 19.705 -19.705 18.994) 33.724 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -0.000 0.051 0.000) 0.051 1.893 ( -0.000 8.947 0.000) 8.947 2.574 ( 0.000 -2.025 -0.000) 2.025 2.675 ( 0.000 -5.172 -0.000) 5.172 3.248 ( 0.000 -6.367 -0.000) 6.367 3.514 ( 0.000 -3.985 -0.000) 3.985 3.537 ( 0.000 -7.174 -0.000) 7.174 3.611 ( -0.000 0.598 0.000) 0.598 3.902 ( 0.000 -6.096 -0.000) 6.096 3.902 ( 0.000 -2.404 -0.000) 2.404 4.352 ( 0.000 -8.384 -0.000) 8.384 4.703 ( 0.000 -10.969 -0.000) 10.969 4.924 ( 0.000 -0.234 -0.000) 0.234 5.262 ( 0.000 -3.665 -0.000) 3.665 5.575 ( 0.000 -0.537 -0.000) 0.537 5.895 ( 0.000 -6.216 -0.000) 6.216 6.561 ( 0.000 -3.268 -0.000) 3.268 6.956 ( 0.000 -7.933 -0.000) 7.933 7.300 ( -0.000 6.222 0.000) 6.222 7.566 ( -0.000 1.214 0.000) 1.214 7.659 ( 0.000 -2.311 -0.000) 2.311 8.226 ( -0.000 2.447 0.000) 2.447 9.714 ( 0.000 -0.794 -0.000) 0.794 10.282 ( 0.000 -12.439 -0.000) 12.439 ======================= Grid point 187 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 23.144 -3.936 0.000) 23.477 1.999 ( 0.391 1.493 0.000) 1.543 2.588 ( 4.402 -6.266 0.000) 7.658 2.685 ( 14.721 -4.355 0.000) 15.351 3.011 ( -6.767 -5.335 -0.000) 8.617 3.092 ( -15.470 -5.772 -0.000) 16.511 3.248 ( -1.569 -14.992 -0.000) 15.073 3.621 ( -0.465 -13.118 -0.000) 13.126 3.888 ( 12.399 -7.570 0.000) 14.527 3.979 ( 13.566 -9.742 0.000) 16.702 4.077 ( -1.729 -11.477 -0.000) 11.606 4.250 ( -5.811 -13.422 -0.000) 14.626 5.202 ( 22.421 -7.610 0.000) 23.677 5.287 ( 11.040 -4.973 0.000) 12.108 5.605 ( 11.200 -10.898 0.000) 15.627 5.735 ( 4.602 -13.501 -0.000) 14.264 6.538 ( 6.623 -4.949 0.000) 8.268 6.786 ( 1.813 -10.313 -0.000) 10.471 7.406 ( 3.021 1.140 0.000) 3.229 7.531 ( -0.053 -2.671 -0.000) 2.672 7.850 ( 14.305 2.717 0.000) 14.561 8.290 ( 0.549 1.407 0.000) 1.510 9.636 ( 8.049 -12.430 -0.000) 14.809 9.982 ( 1.576 -18.522 -0.000) 18.589 ======================= Grid point 189 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 6.197 -8.285 0.000) 10.346 1.977 ( 8.285 -6.197 0.000) 10.346 2.680 ( 5.840 -14.342 -0.000) 15.485 2.680 ( 14.342 -5.840 0.000) 15.485 2.865 ( -1.058 -0.274 0.000) 1.093 2.865 ( 0.274 1.058 0.000) 1.093 3.237 ( -1.139 -17.023 -0.000) 17.061 3.237 ( 17.023 1.139 0.000) 17.061 3.926 ( 6.921 -7.382 0.000) 10.119 3.926 ( 7.382 -6.921 0.000) 10.119 4.048 ( 11.027 -12.846 0.000) 16.930 4.048 ( 12.846 -11.027 0.000) 16.930 5.399 ( 11.465 -11.553 0.000) 16.276 5.399 ( 11.553 -11.465 0.000) 16.276 5.586 ( 14.455 -15.244 0.000) 21.008 5.586 ( 15.244 -14.455 0.000) 21.008 6.628 ( 4.288 -9.376 -0.000) 10.310 6.628 ( 9.376 -4.288 0.000) 10.310 7.475 ( 1.646 -3.662 -0.000) 4.015 7.475 ( 3.662 -1.646 0.000) 4.015 8.192 ( -3.674 -8.977 -0.000) 9.700 8.192 ( 8.977 3.674 0.000) 9.700 9.676 ( 12.148 -15.797 0.000) 19.928 9.676 ( 15.797 -12.148 0.000) 19.928 ======================= Grid point 216 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 -5.643 -4.608) 7.285 1.396 ( 0.000 -25.390 -5.625) 26.006 2.188 ( 0.000 -3.428 -13.476) 13.905 2.311 ( 0.000 -3.994 -0.658) 4.048 2.553 ( 0.000 -17.956 -6.576) 19.123 2.775 ( -0.000 -8.666 2.785) 9.103 2.808 ( -0.000 -11.459 3.763) 12.061 3.056 ( -0.000 -4.419 9.956) 10.893 3.391 ( 0.000 -4.968 -2.317) 5.482 3.419 ( 0.000 -7.275 -2.760) 7.780 3.759 ( -0.000 -8.753 6.439) 10.867 3.923 ( -0.000 -2.354 14.696) 14.884 4.774 ( 0.000 -1.924 -0.784) 2.078 4.902 ( 0.000 -13.491 -1.098) 13.536 4.958 ( -0.000 -2.845 0.777) 2.950 5.087 ( 0.000 -14.061 2.744) 14.326 6.397 ( -0.000 -1.331 3.211) 3.475 6.515 ( -0.000 -0.906 6.432) 6.495 7.514 ( -0.000 10.501 -2.016) 10.693 7.674 ( -0.000 0.659 3.130) 3.199 7.854 ( 0.000 12.821 -6.395) 14.327 8.374 ( 0.000 1.652 -1.473) 2.213 8.500 ( 0.000 -21.221 -4.885) 21.776 9.147 ( -0.000 -31.281 16.647) 35.435 ======================= Grid point 225 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 0.000 -4.542 -0.000) 4.542 2.008 ( -0.000 1.832 0.000) 1.832 2.508 ( 0.000 -4.280 -0.000) 4.280 2.553 ( 0.000 -6.516 -0.000) 6.516 3.083 ( 0.000 -9.991 -0.000) 9.991 3.301 ( 0.000 -15.487 -0.000) 15.487 3.354 ( 0.000 -11.670 -0.000) 11.670 3.533 ( 0.000 -8.414 -0.000) 8.414 3.744 ( 0.000 -9.076 -0.000) 9.076 3.803 ( 0.000 -7.198 -0.000) 7.198 4.111 ( 0.000 -14.220 -0.000) 14.220 4.387 ( 0.000 -19.162 -0.000) 19.162 4.894 ( 0.000 -2.501 -0.000) 2.501 5.158 ( 0.000 -6.114 -0.000) 6.114 5.487 ( 0.000 -8.402 -0.000) 8.402 5.688 ( 0.000 -13.787 -0.000) 13.787 6.468 ( 0.000 -5.105 -0.000) 5.105 6.769 ( 0.000 -10.019 -0.000) 10.019 7.380 ( -0.000 2.366 0.000) 2.366 7.597 ( -0.000 2.549 0.000) 2.549 7.628 ( 0.000 -0.734 -0.000) 0.734 8.283 ( -0.000 3.089 0.000) 3.089 9.550 ( 0.000 -15.219 -0.000) 15.219 9.967 ( 0.000 -19.350 -0.000) 19.350 ======================= Grid point 227 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 24.391 -5.065 0.000) 24.911 1.918 ( 1.318 -11.589 -0.000) 11.664 2.467 ( 4.724 -5.377 0.000) 7.157 2.535 ( 8.954 -10.507 0.000) 13.805 2.905 ( 2.238 -4.962 -0.000) 5.443 2.948 ( -7.017 -7.849 -0.000) 10.529 2.960 ( 3.654 -9.949 -0.000) 10.599 3.279 ( -1.193 -20.068 -0.000) 20.103 3.699 ( 12.123 -10.255 0.000) 15.879 3.748 ( 10.318 -12.442 0.000) 16.164 3.868 ( 3.454 -8.237 -0.000) 8.932 3.966 ( -0.911 -13.199 -0.000) 13.231 5.053 ( 18.098 -6.580 0.000) 19.257 5.170 ( 11.217 -6.280 0.000) 12.855 5.317 ( 8.554 -16.677 -0.000) 18.743 5.414 ( 4.703 -17.159 -0.000) 17.792 6.456 ( 6.385 -2.734 0.000) 6.946 6.582 ( 1.178 -9.354 -0.000) 9.428 7.431 ( 0.631 2.127 0.000) 2.219 7.500 ( -4.127 -0.153 -0.000) 4.129 7.940 ( 14.519 6.455 0.000) 15.889 8.283 ( -4.756 -3.090 -0.000) 5.672 9.307 ( 15.778 -18.096 0.000) 24.009 9.537 ( 4.387 -25.028 -0.000) 25.409 ======================= Grid point 256 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 0.000 0.000 -5.398) 5.398 1.041 ( 0.000 0.000 -5.398) 5.398 2.251 ( 0.000 0.000 -23.861) 23.861 2.266 ( 0.000 0.000 -1.109) 1.109 2.266 ( 0.000 0.000 -1.109) 1.109 2.685 ( -0.000 -0.000 4.586) 4.586 2.685 ( -0.000 -0.000 4.586) 4.586 3.011 ( -0.000 -0.000 10.753) 10.753 3.341 ( 0.000 0.000 -3.047) 3.047 3.341 ( 0.000 0.000 -3.047) 3.047 3.675 ( -0.000 -0.000 7.543) 7.543 3.908 ( -0.000 -0.000 17.234) 17.234 4.754 ( 0.000 0.000 -0.769) 0.769 4.754 ( 0.000 0.000 -0.769) 0.769 4.929 ( -0.000 -0.000 0.804) 0.804 4.929 ( -0.000 -0.000 0.804) 0.804 6.382 ( -0.000 -0.000 3.631) 3.631 6.512 ( -0.000 -0.000 8.783) 8.783 7.681 ( -0.000 -0.000 3.228) 3.228 7.681 ( -0.000 -0.000 3.228) 3.228 7.991 ( 0.000 0.000 -12.203) 12.203 8.392 ( 0.000 0.000 -1.504) 1.504 8.392 ( 0.000 0.000 -1.504) 1.504 8.638 ( -0.000 -0.000 15.117) 15.117 ======================= Grid point 267 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 0.000 -6.528 -0.000) 6.528 1.913 ( 0.000 -13.332 -0.000) 13.332 2.412 ( 0.000 -4.896 -0.000) 4.896 2.430 ( 0.000 -5.329 -0.000) 5.329 2.843 ( 0.000 -12.453 -0.000) 12.453 2.984 ( 0.000 -13.741 -0.000) 13.741 3.064 ( 0.000 -16.046 -0.000) 16.046 3.264 ( 0.000 -17.906 -0.000) 17.906 3.558 ( 0.000 -8.631 -0.000) 8.631 3.628 ( 0.000 -9.487 -0.000) 9.487 3.840 ( 0.000 -11.198 -0.000) 11.198 3.998 ( 0.000 -17.355 -0.000) 17.355 4.835 ( 0.000 -3.031 -0.000) 3.031 5.036 ( 0.000 -5.435 -0.000) 5.435 5.236 ( 0.000 -15.739 -0.000) 15.739 5.368 ( 0.000 -16.870 -0.000) 16.870 6.388 ( 0.000 -2.288 -0.000) 2.288 6.572 ( 0.000 -8.945 -0.000) 8.945 7.429 ( -0.000 3.250 0.000) 3.250 7.626 ( -0.000 0.379 0.000) 0.379 7.696 ( -0.000 7.839 0.000) 7.839 8.344 ( -0.000 2.817 0.000) 2.817 9.126 ( 0.000 -25.504 -0.000) 25.504 9.495 ( 0.000 -26.925 -0.000) 26.925 ======================= Grid point 269 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 3.668 -26.173 -0.000) 26.429 1.495 ( 26.173 -3.668 0.000) 26.429 2.373 ( 3.999 -4.001 0.000) 5.657 2.373 ( 4.001 -3.999 0.000) 5.657 2.802 ( 4.115 -6.490 -0.000) 7.685 2.802 ( 6.490 -4.115 0.000) 7.685 2.881 ( 2.590 -13.754 -0.000) 13.995 2.881 ( 13.754 -2.590 0.000) 13.995 3.518 ( 6.937 -8.728 0.000) 11.149 3.518 ( 8.728 -6.937 0.000) 11.149 3.756 ( 3.660 -6.468 0.000) 7.432 3.756 ( 6.468 -3.660 0.000) 7.432 4.949 ( 3.878 -14.140 -0.000) 14.662 4.949 ( 14.140 -3.878 0.000) 14.662 5.094 ( 4.273 -12.672 -0.000) 13.373 5.094 ( 12.672 -4.273 0.000) 13.373 6.428 ( 0.957 -4.904 -0.000) 4.996 6.428 ( 4.904 -0.957 0.000) 4.996 7.516 ( -5.596 2.215 0.000) 6.018 7.516 ( -2.215 5.596 0.000) 6.018 8.129 ( -12.239 -11.576 -0.000) 16.846 8.129 ( 11.576 12.239 0.000) 16.846 9.006 ( 13.753 -22.306 0.000) 26.204 9.006 ( 22.306 -13.753 0.000) 26.204 ======================= Grid point 308 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 0.000 -4.935 -0.000) 4.935 1.459 ( 0.000 -27.584 -0.000) 27.584 2.324 ( 0.000 -3.360 -0.000) 3.360 2.340 ( 0.000 -3.795 -0.000) 3.795 2.675 ( 0.000 -4.367 -0.000) 4.367 2.759 ( 0.000 -12.428 -0.000) 12.428 2.767 ( 0.000 -7.191 -0.000) 7.191 2.882 ( 0.000 -16.552 -0.000) 16.552 3.421 ( 0.000 -4.560 -0.000) 4.560 3.452 ( 0.000 -6.976 -0.000) 6.976 3.682 ( 0.000 -4.527 -0.000) 4.527 3.731 ( 0.000 -8.856 -0.000) 8.856 4.783 ( 0.000 -1.915 -0.000) 1.915 4.915 ( 0.000 -13.777 -0.000) 13.777 4.950 ( 0.000 -2.913 -0.000) 2.913 5.057 ( 0.000 -12.464 -0.000) 12.464 6.371 ( -0.000 0.083 0.000) 0.083 6.427 ( 0.000 -5.098 -0.000) 5.098 7.532 ( -0.000 6.998 0.000) 6.998 7.637 ( -0.000 0.549 0.000) 0.549 7.934 ( -0.000 15.957 0.000) 15.957 8.391 ( -0.000 1.685 0.000) 1.685 8.596 ( 0.000 -24.359 -0.000) 24.359 8.914 ( 0.000 -29.284 -0.000) 29.284 ======================= Grid point 350 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.000 0.000 -0.000) 0.000 1.097 ( 0.000 0.000 -0.000) 0.000 2.289 ( 0.000 0.000 -0.000) 0.000 2.289 ( 0.000 0.000 -0.000) 0.000 2.624 ( 0.000 0.000 -0.000) 0.000 2.624 ( 0.000 0.000 -0.000) 0.000 2.707 ( 0.000 0.000 -16.856) 16.856 2.707 ( -0.000 -0.000 16.856) 16.856 3.377 ( 0.000 0.000 -0.000) 0.000 3.377 ( 0.000 0.000 -0.000) 0.000 3.640 ( 0.000 0.000 -5.505) 5.505 3.640 ( -0.000 -0.000 5.505) 5.505 4.763 ( 0.000 0.000 -0.000) 0.000 4.763 ( 0.000 0.000 -0.000) 0.000 4.921 ( 0.000 0.000 -0.000) 0.000 4.921 ( 0.000 0.000 -0.000) 0.000 6.374 ( 0.000 0.000 -3.028) 3.028 6.374 ( -0.000 -0.000 3.028) 3.028 7.643 ( 0.000 0.000 -0.000) 0.000 7.643 ( 0.000 0.000 -0.000) 0.000 8.297 ( 0.000 0.000 -14.822) 14.822 8.297 ( -0.000 -0.000 14.822) 14.822 8.409 ( 0.000 0.000 -0.000) 0.000 8.409 ( 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 3/15552 10.0 553.514 553.514 423.803 0.000 -0.000 0.000 3/15552 20.0 119.609 119.609 59.312 0.000 -0.000 0.000 3/15552 30.0 42.803 42.803 15.967 0.000 -0.000 0.000 3/15552 40.0 21.654 21.654 7.405 0.000 -0.000 0.000 3/15552 50.0 13.583 13.583 4.498 0.000 -0.000 0.000 3/15552 60.0 9.700 9.700 3.164 0.000 -0.000 0.000 3/15552 70.0 7.513 7.513 2.430 0.000 -0.000 0.000 3/15552 80.0 6.139 6.139 1.976 0.000 -0.000 0.000 3/15552 90.0 5.206 5.206 1.671 0.000 -0.000 0.000 3/15552 100.0 4.533 4.533 1.452 0.000 -0.000 0.000 3/15552 110.0 4.026 4.026 1.288 0.000 -0.000 0.000 3/15552 120.0 3.628 3.628 1.161 0.000 -0.000 0.000 3/15552 130.0 3.308 3.308 1.058 0.000 -0.000 0.000 3/15552 140.0 3.044 3.044 0.974 0.000 -0.000 0.000 3/15552 150.0 2.822 2.822 0.904 0.000 -0.000 0.000 3/15552 160.0 2.632 2.632 0.843 0.000 -0.000 0.000 3/15552 170.0 2.468 2.468 0.791 0.000 -0.000 0.000 3/15552 180.0 2.324 2.324 0.745 0.000 -0.000 0.000 3/15552 190.0 2.196 2.196 0.705 0.000 -0.000 0.000 3/15552 200.0 2.083 2.083 0.669 0.000 -0.000 0.000 3/15552 210.0 1.981 1.981 0.636 0.000 -0.000 0.000 3/15552 220.0 1.889 1.889 0.607 0.000 -0.000 0.000 3/15552 230.0 1.805 1.805 0.581 0.000 -0.000 0.000 3/15552 240.0 1.729 1.729 0.556 0.000 -0.000 0.000 3/15552 250.0 1.659 1.659 0.534 0.000 -0.000 0.000 3/15552 260.0 1.594 1.594 0.514 0.000 -0.000 0.000 3/15552 270.0 1.535 1.535 0.495 0.000 -0.000 0.000 3/15552 280.0 1.480 1.480 0.477 0.000 -0.000 0.000 3/15552 290.0 1.428 1.428 0.461 0.000 -0.000 0.000 3/15552 300.0 1.381 1.381 0.445 0.000 -0.000 0.000 3/15552 310.0 1.336 1.336 0.431 0.000 -0.000 0.000 3/15552 320.0 1.294 1.294 0.418 0.000 -0.000 0.000 3/15552 330.0 1.255 1.255 0.405 0.000 -0.000 0.000 3/15552 340.0 1.218 1.218 0.393 0.000 -0.000 0.000 3/15552 350.0 1.183 1.183 0.382 0.000 -0.000 0.000 3/15552 360.0 1.150 1.150 0.371 0.000 -0.000 0.000 3/15552 370.0 1.119 1.119 0.362 0.000 -0.000 0.000 3/15552 380.0 1.090 1.090 0.352 0.000 -0.000 0.000 3/15552 390.0 1.062 1.062 0.343 0.000 -0.000 0.000 3/15552 400.0 1.035 1.035 0.335 0.000 -0.000 0.000 3/15552 410.0 1.010 1.010 0.326 0.000 -0.000 0.000 3/15552 420.0 0.986 0.986 0.319 0.000 -0.000 0.000 3/15552 430.0 0.963 0.963 0.311 0.000 -0.000 0.000 3/15552 440.0 0.941 0.941 0.304 0.000 -0.000 0.000 3/15552 450.0 0.921 0.921 0.298 0.000 -0.000 0.000 3/15552 460.0 0.901 0.901 0.291 0.000 -0.000 0.000 3/15552 470.0 0.881 0.881 0.285 0.000 -0.000 0.000 3/15552 480.0 0.863 0.863 0.279 0.000 -0.000 0.000 3/15552 490.0 0.846 0.846 0.274 0.000 -0.000 0.000 3/15552 500.0 0.829 0.829 0.268 0.000 -0.000 0.000 3/15552 510.0 0.812 0.812 0.263 0.000 -0.000 0.000 3/15552 520.0 0.797 0.797 0.258 0.000 -0.000 0.000 3/15552 530.0 0.782 0.782 0.253 0.000 -0.000 0.000 3/15552 540.0 0.767 0.767 0.248 0.000 -0.000 0.000 3/15552 550.0 0.754 0.754 0.244 0.000 -0.000 0.000 3/15552 560.0 0.740 0.740 0.240 0.000 -0.000 0.000 3/15552 570.0 0.727 0.727 0.235 0.000 -0.000 0.000 3/15552 580.0 0.715 0.715 0.231 0.000 -0.000 0.000 3/15552 590.0 0.703 0.703 0.227 0.000 -0.000 0.000 3/15552 600.0 0.691 0.691 0.224 0.000 -0.000 0.000 3/15552 610.0 0.680 0.680 0.220 0.000 -0.000 0.000 3/15552 620.0 0.669 0.669 0.216 0.000 -0.000 0.000 3/15552 630.0 0.658 0.658 0.213 0.000 -0.000 0.000 3/15552 640.0 0.648 0.648 0.210 0.000 -0.000 0.000 3/15552 650.0 0.638 0.638 0.207 0.000 -0.000 0.000 3/15552 660.0 0.628 0.628 0.203 0.000 -0.000 0.000 3/15552 670.0 0.619 0.619 0.200 0.000 -0.000 0.000 3/15552 680.0 0.610 0.610 0.197 0.000 -0.000 0.000 3/15552 690.0 0.601 0.601 0.195 0.000 -0.000 0.000 3/15552 700.0 0.592 0.592 0.192 0.000 -0.000 0.000 3/15552 710.0 0.584 0.584 0.189 0.000 -0.000 0.000 3/15552 720.0 0.576 0.576 0.187 0.000 -0.000 0.000 3/15552 730.0 0.568 0.568 0.184 0.000 -0.000 0.000 3/15552 740.0 0.561 0.561 0.182 0.000 -0.000 0.000 3/15552 750.0 0.553 0.553 0.179 0.000 -0.000 0.000 3/15552 760.0 0.546 0.546 0.177 0.000 -0.000 0.000 3/15552 770.0 0.539 0.539 0.174 0.000 -0.000 0.000 3/15552 780.0 0.532 0.532 0.172 0.000 -0.000 0.000 3/15552 790.0 0.525 0.525 0.170 0.000 -0.000 0.000 3/15552 800.0 0.519 0.519 0.168 0.000 -0.000 0.000 3/15552 810.0 0.512 0.512 0.166 0.000 -0.000 0.000 3/15552 820.0 0.506 0.506 0.164 0.000 -0.000 0.000 3/15552 830.0 0.500 0.500 0.162 0.000 -0.000 0.000 3/15552 840.0 0.494 0.494 0.160 0.000 -0.000 0.000 3/15552 850.0 0.488 0.488 0.158 0.000 -0.000 0.000 3/15552 860.0 0.483 0.483 0.156 0.000 -0.000 0.000 3/15552 870.0 0.477 0.477 0.154 0.000 -0.000 0.000 3/15552 880.0 0.472 0.472 0.153 0.000 -0.000 0.000 3/15552 890.0 0.466 0.466 0.151 0.000 -0.000 0.000 3/15552 900.0 0.461 0.461 0.149 0.000 -0.000 0.000 3/15552 910.0 0.456 0.456 0.148 0.000 -0.000 0.000 3/15552 920.0 0.451 0.451 0.146 0.000 -0.000 0.000 3/15552 930.0 0.446 0.446 0.145 0.000 -0.000 0.000 3/15552 940.0 0.442 0.442 0.143 0.000 -0.000 0.000 3/15552 950.0 0.437 0.437 0.142 0.000 -0.000 0.000 3/15552 960.0 0.432 0.432 0.140 0.000 -0.000 0.000 3/15552 970.0 0.428 0.428 0.139 0.000 -0.000 0.000 3/15552 980.0 0.424 0.424 0.137 0.000 -0.000 0.000 3/15552 990.0 0.419 0.419 0.136 0.000 -0.000 0.000 3/15552 1000.0 0.415 0.415 0.134 0.000 -0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|