----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:45:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.848132900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.848132900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.071089150000001 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.14796383617821 15.999 2 O 0.00000000000000 0.50000000000000 0.85203616382179 15.999 3 O 0.50000000000000 0.00000000000000 0.85203616382179 15.999 4 O 0.50000000000000 0.00000000000000 0.14796383617821 15.999 *5 Bi 0.50000000000000 0.50000000000000 0.27231788352682 208.980 6 Bi 0.50000000000000 0.50000000000000 0.72768211647318 208.980 *7 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.848132900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.848132900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.071089150000001 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.14796383617821 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.85203616382179 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.85203616382179 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.14796383617821 15.999 > 4 *5 Bi 0.50000000000000 0.50000000000000 0.27231788352682 208.980 > 5 6 Bi 0.50000000000000 0.50000000000000 0.72768211647318 208.980 > 6 *7 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 7 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.544398700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.544398700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.142178300000001 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.07398191808910 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07398191808910 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07398191808910 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07398191808910 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07398191808910 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07398191808910 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07398191808910 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07398191808910 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07398191808910 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57398191808910 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57398191808910 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57398191808910 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57398191808910 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57398191808910 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57398191808910 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57398191808910 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57398191808910 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57398191808910 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42601808191090 15.999 > 2 20 O 0.33333333333333 0.16666666666667 0.42601808191090 15.999 > 2 21 O 0.66666666666667 0.16666666666667 0.42601808191090 15.999 > 2 22 O 0.00000000000000 0.50000000000000 0.42601808191090 15.999 > 2 23 O 0.33333333333333 0.50000000000000 0.42601808191090 15.999 > 2 24 O 0.66666666666667 0.50000000000000 0.42601808191090 15.999 > 2 25 O 0.00000000000000 0.83333333333333 0.42601808191090 15.999 > 2 26 O 0.33333333333333 0.83333333333333 0.42601808191090 15.999 > 2 27 O 0.66666666666667 0.83333333333333 0.42601808191090 15.999 > 2 28 O 0.00000000000000 0.16666666666667 0.92601808191090 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.92601808191090 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.92601808191090 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.92601808191090 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.92601808191090 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.92601808191090 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.92601808191090 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.92601808191090 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.92601808191090 15.999 > 2 37 O 0.16666666666667 0.00000000000000 0.42601808191090 15.999 > 3 38 O 0.50000000000000 0.00000000000000 0.42601808191090 15.999 > 3 39 O 0.83333333333333 0.00000000000000 0.42601808191090 15.999 > 3 40 O 0.16666666666667 0.33333333333333 0.42601808191090 15.999 > 3 41 O 0.50000000000000 0.33333333333333 0.42601808191090 15.999 > 3 42 O 0.83333333333333 0.33333333333333 0.42601808191090 15.999 > 3 43 O 0.16666666666667 0.66666666666667 0.42601808191090 15.999 > 3 44 O 0.50000000000000 0.66666666666667 0.42601808191090 15.999 > 3 45 O 0.83333333333333 0.66666666666667 0.42601808191090 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.92601808191090 15.999 > 3 47 O 0.50000000000000 0.00000000000000 0.92601808191090 15.999 > 3 48 O 0.83333333333333 0.00000000000000 0.92601808191090 15.999 > 3 49 O 0.16666666666667 0.33333333333333 0.92601808191090 15.999 > 3 50 O 0.50000000000000 0.33333333333333 0.92601808191090 15.999 > 3 51 O 0.83333333333333 0.33333333333333 0.92601808191090 15.999 > 3 52 O 0.16666666666667 0.66666666666667 0.92601808191090 15.999 > 3 53 O 0.50000000000000 0.66666666666667 0.92601808191090 15.999 > 3 54 O 0.83333333333333 0.66666666666667 0.92601808191090 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.07398191808910 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.07398191808910 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.07398191808910 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.07398191808910 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.07398191808910 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.07398191808910 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.07398191808910 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.07398191808910 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.07398191808910 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.57398191808910 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.57398191808910 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.57398191808910 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.57398191808910 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.57398191808910 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.57398191808910 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.57398191808910 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.57398191808910 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.57398191808910 15.999 > 4 *73 Bi 0.16666666666667 0.16666666666667 0.13615894176341 208.980 > 5 74 Bi 0.50000000000000 0.16666666666667 0.13615894176341 208.980 > 5 75 Bi 0.83333333333333 0.16666666666667 0.13615894176341 208.980 > 5 76 Bi 0.16666666666667 0.50000000000000 0.13615894176341 208.980 > 5 77 Bi 0.50000000000000 0.50000000000000 0.13615894176341 208.980 > 5 78 Bi 0.83333333333333 0.50000000000000 0.13615894176341 208.980 > 5 79 Bi 0.16666666666667 0.83333333333333 0.13615894176341 208.980 > 5 80 Bi 0.50000000000000 0.83333333333333 0.13615894176341 208.980 > 5 81 Bi 0.83333333333333 0.83333333333333 0.13615894176341 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.63615894176341 208.980 > 5 83 Bi 0.50000000000000 0.16666666666667 0.63615894176341 208.980 > 5 84 Bi 0.83333333333333 0.16666666666667 0.63615894176341 208.980 > 5 85 Bi 0.16666666666667 0.50000000000000 0.63615894176341 208.980 > 5 86 Bi 0.50000000000000 0.50000000000000 0.63615894176341 208.980 > 5 87 Bi 0.83333333333333 0.50000000000000 0.63615894176341 208.980 > 5 88 Bi 0.16666666666667 0.83333333333333 0.63615894176341 208.980 > 5 89 Bi 0.50000000000000 0.83333333333333 0.63615894176341 208.980 > 5 90 Bi 0.83333333333333 0.83333333333333 0.63615894176341 208.980 > 5 91 Bi 0.16666666666667 0.16666666666667 0.36384105823659 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.36384105823659 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.36384105823659 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.36384105823659 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.36384105823659 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.36384105823659 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.36384105823659 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.36384105823659 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.36384105823659 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.86384105823659 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.86384105823659 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.86384105823659 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.86384105823659 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.86384105823659 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.86384105823659 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.86384105823659 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.86384105823659 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.86384105823659 208.980 > 6 *109 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 7 110 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 7 111 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 7 112 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 7 113 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 7 114 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 7 115 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 7 116 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 7 117 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 7 118 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 7 119 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 7 120 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 7 121 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 7 122 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 7 123 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 7 124 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 7 125 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 7 126 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 7 *127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 8 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 8 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 8 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 8 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 8 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 8 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 8 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 8 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 8 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 8 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 8 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 8 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 8 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 8 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 8 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 8 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 8 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4754310 0.0000000 0.0000000 0.0000000 6.4754310 0.0000000 0.0000000 0.0000000 5.7228990 -------------------------- Born effective charges -------------------------- 1 O -3.8314372 0.0000000 0.0000000 0.0000000 -2.1481627 0.0000000 0.0000000 0.0000000 -2.2686920 2 O -3.8314372 0.0000000 0.0000000 0.0000000 -2.1481627 0.0000000 0.0000000 0.0000000 -2.2686920 3 O -2.1481627 0.0000000 0.0000000 0.0000000 -3.8314372 0.0000000 0.0000000 0.0000000 -2.2686920 4 O -2.1481627 0.0000000 0.0000000 0.0000000 -3.8314372 0.0000000 0.0000000 0.0000000 -2.2686920 5 Bi 5.1133827 0.0000000 0.0000000 0.0000000 5.1133827 0.0000000 0.0000000 0.0000000 2.7177989 6 Bi 5.1133827 0.0000000 0.0000000 0.0000000 5.1133827 0.0000000 0.0000000 0.0000000 2.7177989 7 Er 3.7028652 0.0000000 0.0000000 0.0000000 3.7028652 0.0000000 0.0000000 0.0000000 5.4486121 8 Br -1.9704308 0.0000000 0.0000000 0.0000000 -1.9704308 0.0000000 0.0000000 0.0000000 -1.8094417 ---------------------------------------------------------------------------- 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: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 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: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 41 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (41, 41), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.244 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.250 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 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: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 41 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (41, 41), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:45:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:45:53]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.848132900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.848132900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.071089150000001 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.14796383617821 15.999 2 O 0.00000000000000 0.50000000000000 0.85203616382179 15.999 3 O 0.50000000000000 0.00000000000000 0.85203616382179 15.999 4 O 0.50000000000000 0.00000000000000 0.14796383617821 15.999 5 Bi 0.50000000000000 0.50000000000000 0.27231788352682 208.980 6 Bi 0.50000000000000 0.50000000000000 0.72768211647318 208.980 7 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.544398700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.544398700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.142178300000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07398191808910 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07398191808910 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07398191808910 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07398191808910 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07398191808910 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07398191808910 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07398191808910 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07398191808910 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07398191808910 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57398191808910 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57398191808910 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57398191808910 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57398191808910 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57398191808910 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57398191808910 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57398191808910 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57398191808910 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57398191808910 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42601808191090 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42601808191090 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42601808191090 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42601808191090 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42601808191090 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42601808191090 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42601808191090 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42601808191090 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42601808191090 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92601808191090 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92601808191090 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92601808191090 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92601808191090 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92601808191090 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92601808191090 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92601808191090 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92601808191090 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92601808191090 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.42601808191090 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.42601808191090 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.42601808191090 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.42601808191090 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.42601808191090 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.42601808191090 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.42601808191090 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.42601808191090 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.42601808191090 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.92601808191090 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.92601808191090 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.92601808191090 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.92601808191090 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.92601808191090 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.92601808191090 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.92601808191090 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.92601808191090 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.92601808191090 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07398191808910 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07398191808910 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07398191808910 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07398191808910 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07398191808910 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07398191808910 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07398191808910 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07398191808910 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07398191808910 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57398191808910 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57398191808910 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57398191808910 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57398191808910 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57398191808910 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57398191808910 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57398191808910 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57398191808910 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57398191808910 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13615894176341 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13615894176341 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13615894176341 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13615894176341 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13615894176341 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13615894176341 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13615894176341 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13615894176341 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13615894176341 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63615894176341 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63615894176341 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63615894176341 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63615894176341 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63615894176341 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63615894176341 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63615894176341 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63615894176341 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63615894176341 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36384105823659 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36384105823659 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36384105823659 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36384105823659 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36384105823659 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36384105823659 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36384105823659 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36384105823659 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36384105823659 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86384105823659 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86384105823659 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86384105823659 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86384105823659 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86384105823659 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86384105823659 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86384105823659 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86384105823659 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86384105823659 208.980 > 91 109 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 109 110 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 109 111 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 109 112 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 109 113 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 109 114 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 109 115 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 109 116 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 109 117 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 109 118 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 109 119 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 109 120 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 109 121 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 109 122 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 109 123 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 109 124 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 109 125 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 109 126 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4754310 0.0000000 0.0000000 0.0000000 6.4754310 0.0000000 0.0000000 0.0000000 5.7228990 -------------------------- Born effective charges -------------------------- 1 O -3.8314372 0.0000000 0.0000000 0.0000000 -2.1481627 0.0000000 0.0000000 0.0000000 -2.2686920 2 O -3.8314372 0.0000000 0.0000000 0.0000000 -2.1481627 0.0000000 0.0000000 0.0000000 -2.2686920 3 O -2.1481627 0.0000000 0.0000000 0.0000000 -3.8314372 0.0000000 0.0000000 0.0000000 -2.2686920 4 O -2.1481627 0.0000000 0.0000000 0.0000000 -3.8314372 0.0000000 0.0000000 0.0000000 -2.2686920 5 Bi 5.1133827 0.0000000 0.0000000 0.0000000 5.1133827 0.0000000 0.0000000 0.0000000 2.7177989 6 Bi 5.1133827 0.0000000 0.0000000 0.0000000 5.1133827 0.0000000 0.0000000 0.0000000 2.7177989 7 Er 3.7028652 0.0000000 0.0000000 0.0000000 3.7028652 0.0000000 0.0000000 0.0000000 5.4486121 8 Br -1.9704308 0.0000000 0.0000000 0.0000000 -1.9704308 0.0000000 0.0000000 0.0000000 -1.8094417 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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] Computing fc3[ 127, 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 (zxx) 0.00000000 (zxx) 0.00000000 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:46:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:46:01]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.848132900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.848132900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.071089150000001 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.14796383617821 15.999 2 O 0.00000000000000 0.50000000000000 0.85203616382179 15.999 3 O 0.50000000000000 0.00000000000000 0.85203616382179 15.999 4 O 0.50000000000000 0.00000000000000 0.14796383617821 15.999 5 Bi 0.50000000000000 0.50000000000000 0.27231788352682 208.980 6 Bi 0.50000000000000 0.50000000000000 0.72768211647318 208.980 7 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.544398700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.544398700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.142178300000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07398191808910 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07398191808910 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07398191808910 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07398191808910 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07398191808910 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07398191808910 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07398191808910 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07398191808910 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07398191808910 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57398191808910 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57398191808910 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57398191808910 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57398191808910 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57398191808910 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57398191808910 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57398191808910 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57398191808910 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57398191808910 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42601808191090 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42601808191090 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42601808191090 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42601808191090 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42601808191090 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42601808191090 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42601808191090 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42601808191090 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42601808191090 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92601808191090 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92601808191090 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92601808191090 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92601808191090 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92601808191090 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92601808191090 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92601808191090 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92601808191090 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92601808191090 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.42601808191090 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.42601808191090 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.42601808191090 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.42601808191090 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.42601808191090 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.42601808191090 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.42601808191090 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.42601808191090 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.42601808191090 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.92601808191090 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.92601808191090 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.92601808191090 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.92601808191090 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.92601808191090 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.92601808191090 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.92601808191090 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.92601808191090 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.92601808191090 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07398191808910 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07398191808910 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07398191808910 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07398191808910 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07398191808910 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07398191808910 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07398191808910 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07398191808910 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07398191808910 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57398191808910 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57398191808910 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57398191808910 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57398191808910 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57398191808910 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57398191808910 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57398191808910 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57398191808910 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57398191808910 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13615894176341 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13615894176341 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13615894176341 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13615894176341 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13615894176341 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13615894176341 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13615894176341 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13615894176341 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13615894176341 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63615894176341 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63615894176341 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63615894176341 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63615894176341 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63615894176341 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63615894176341 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63615894176341 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63615894176341 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63615894176341 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36384105823659 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36384105823659 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36384105823659 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36384105823659 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36384105823659 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36384105823659 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36384105823659 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36384105823659 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36384105823659 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86384105823659 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86384105823659 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86384105823659 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86384105823659 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86384105823659 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86384105823659 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86384105823659 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86384105823659 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86384105823659 208.980 > 91 109 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 109 110 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 109 111 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 109 112 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 109 113 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 109 114 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 109 115 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 109 116 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 109 117 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 109 118 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 109 119 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 109 120 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 109 121 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 109 122 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 109 123 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 109 124 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 109 125 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 109 126 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4754310 0.0000000 0.0000000 0.0000000 6.4754310 0.0000000 0.0000000 0.0000000 5.7228990 -------------------------- Born effective charges -------------------------- 1 O -3.8314372 0.0000000 0.0000000 0.0000000 -2.1481627 0.0000000 0.0000000 0.0000000 -2.2686920 2 O -3.8314372 0.0000000 0.0000000 0.0000000 -2.1481627 0.0000000 0.0000000 0.0000000 -2.2686920 3 O -2.1481627 0.0000000 0.0000000 0.0000000 -3.8314372 0.0000000 0.0000000 0.0000000 -2.2686920 4 O -2.1481627 0.0000000 0.0000000 0.0000000 -3.8314372 0.0000000 0.0000000 0.0000000 -2.2686920 5 Bi 5.1133827 0.0000000 0.0000000 0.0000000 5.1133827 0.0000000 0.0000000 0.0000000 2.7177989 6 Bi 5.1133827 0.0000000 0.0000000 0.0000000 5.1133827 0.0000000 0.0000000 0.0000000 2.7177989 7 Er 3.7028652 0.0000000 0.0000000 0.0000000 3.7028652 0.0000000 0.0000000 0.0000000 5.4486121 8 Br -1.9704308 0.0000000 0.0000000 0.0000000 -1.9704308 0.0000000 0.0000000 0.0000000 -1.8094417 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxx) 0.00000000 (zxx) 0.00000000 (zxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 6 ] 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: 0.81, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 5.693 ( 0.000 0.000 0.000) 0.000 8.415 ( 0.000 0.000 0.000) 0.000 8.415 ( 0.000 0.000 0.000) 0.000 8.913 ( 0.000 0.000 0.000) 0.000 8.913 ( 0.000 0.000 0.000) 0.000 9.469 ( 0.000 0.000 0.000) 0.000 12.363 ( 0.000 0.000 0.000) 0.000 13.207 ( 0.000 0.000 0.000) 0.000 14.053 ( 0.000 0.000 0.000) 0.000 14.053 ( 0.000 0.000 0.000) 0.000 14.164 ( 0.000 0.000 0.000) 0.000 14.164 ( 0.000 0.000 0.000) 0.000 16.326 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 17.392 0.000 0.000) 17.392 0.611 ( 29.283 0.000 0.000) 29.283 0.878 ( 42.712 0.000 0.000) 42.712 1.824 ( 3.733 0.000 0.000) 3.733 1.901 ( 10.638 0.000 0.000) 10.638 2.249 ( 1.016 0.000 0.000) 1.016 2.474 ( 1.791 0.000 0.000) 1.791 2.672 ( 2.699 0.000 0.000) 2.699 3.150 ( -0.844 0.000 0.000) 0.844 3.253 ( 4.123 0.000 0.000) 4.123 3.784 ( 5.322 0.000 0.000) 5.322 5.561 ( -12.092 0.000 0.000) 12.092 8.545 ( 12.682 0.000 0.000) 12.682 9.042 ( 12.744 0.000 0.000) 12.744 9.063 ( 11.922 0.000 0.000) 11.922 9.449 ( -0.391 0.000 0.000) 0.391 11.962 ( 4.513 0.000 0.000) 4.513 12.325 ( -3.619 0.000 0.000) 3.619 13.190 ( -1.554 0.000 0.000) 1.554 14.012 ( -4.176 0.000 0.000) 4.176 14.123 ( 6.729 0.000 0.000) 6.729 14.140 ( -2.407 0.000 0.000) 2.407 16.185 ( -10.449 0.000 0.000) 10.449 16.440 ( -0.244 0.000 0.000) 0.244 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 19.944 0.000 0.000) 19.944 1.151 ( 24.408 0.000 0.000) 24.408 1.681 ( 36.893 0.000 0.000) 36.893 1.919 ( 5.360 0.000 0.000) 5.360 2.137 ( 10.632 0.000 0.000) 10.632 2.277 ( 1.714 0.000 0.000) 1.714 2.558 ( 7.594 0.000 0.000) 7.594 2.734 ( 2.887 0.000 0.000) 2.887 3.125 ( -1.597 0.000 0.000) 1.597 3.347 ( 5.420 0.000 0.000) 5.420 3.963 ( 12.505 0.000 0.000) 12.505 5.269 ( -15.638 0.000 0.000) 15.638 8.905 ( 22.688 0.000 0.000) 22.688 9.122 ( -8.068 0.000 0.000) 8.068 9.407 ( 23.197 0.000 0.000) 23.197 9.640 ( 19.689 0.000 0.000) 19.689 12.082 ( 6.975 0.000 0.000) 6.975 12.230 ( -5.566 0.000 0.000) 5.566 13.157 ( -1.254 0.000 0.000) 1.254 13.886 ( -8.350 0.000 0.000) 8.350 14.068 ( -4.712 0.000 0.000) 4.712 14.304 ( 10.837 0.000 0.000) 10.837 15.949 ( -12.851 0.000 0.000) 12.851 16.370 ( -6.631 0.000 0.000) 6.631 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 20.622 0.000 0.000) 20.622 1.581 ( 18.596 0.000 0.000) 18.596 2.024 ( 4.930 0.000 0.000) 4.930 2.275 ( 3.773 0.000 0.000) 3.773 2.314 ( 1.873 0.000 0.000) 1.873 2.315 ( 25.456 0.000 0.000) 25.456 2.766 ( 0.095 0.000 0.000) 0.095 2.779 ( 12.762 0.000 0.000) 12.762 3.087 ( -2.153 0.000 0.000) 2.153 3.505 ( 11.424 0.000 0.000) 11.424 4.255 ( 15.807 0.000 0.000) 15.807 4.985 ( -11.800 0.000 0.000) 11.800 8.862 ( -16.344 0.000 0.000) 16.344 9.420 ( 27.925 0.000 0.000) 27.925 9.944 ( 29.864 0.000 0.000) 29.864 10.070 ( 21.313 0.000 0.000) 21.313 12.110 ( -6.398 0.000 0.000) 6.398 12.217 ( 5.935 0.000 0.000) 5.935 13.162 ( 2.192 0.000 0.000) 2.192 13.678 ( -12.512 0.000 0.000) 12.512 13.953 ( -6.711 0.000 0.000) 6.711 14.534 ( 11.600 0.000 0.000) 11.600 15.680 ( -13.918 0.000 0.000) 13.918 16.188 ( -11.068 0.000 0.000) 11.068 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 20.090 0.000 0.000) 20.090 1.898 ( 13.266 0.000 0.000) 13.266 2.110 ( 3.560 0.000 0.000) 3.560 2.323 ( 1.517 0.000 0.000) 1.517 2.347 ( 1.397 0.000 0.000) 1.397 2.655 ( 6.020 0.000 0.000) 6.020 2.769 ( 3.686 0.000 0.000) 3.686 2.986 ( 6.553 0.000 0.000) 6.553 3.041 ( -2.356 0.000 0.000) 2.356 3.810 ( 18.033 0.000 0.000) 18.033 4.562 ( 14.214 0.000 0.000) 14.214 4.829 ( -3.368 0.000 0.000) 3.368 8.510 ( -17.984 0.000 0.000) 17.984 9.982 ( 27.346 0.000 0.000) 27.346 10.454 ( 16.638 0.000 0.000) 16.638 10.573 ( 32.354 0.000 0.000) 32.354 11.980 ( -6.355 0.000 0.000) 6.355 12.303 ( 2.647 0.000 0.000) 2.647 13.256 ( 7.074 0.000 0.000) 7.074 13.387 ( -16.553 0.000 0.000) 16.553 13.805 ( -7.898 0.000 0.000) 7.898 14.750 ( 9.607 0.000 0.000) 9.607 15.397 ( -14.175 0.000 0.000) 14.175 15.952 ( -11.856 0.000 0.000) 11.856 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 17.370 0.000 0.000) 17.370 2.117 ( 8.699 0.000 0.000) 8.699 2.166 ( 2.049 0.000 0.000) 2.049 2.345 ( 0.867 0.000 0.000) 0.867 2.365 ( 0.273 0.000 0.000) 0.273 2.638 ( -2.815 0.000 0.000) 2.815 2.890 ( 4.941 0.000 0.000) 4.941 2.997 ( -1.972 0.000 0.000) 1.972 3.026 ( -1.945 0.000 0.000) 1.945 4.160 ( 15.351 0.000 0.000) 15.351 4.803 ( 9.503 0.000 0.000) 9.503 4.835 ( 2.847 0.000 0.000) 2.847 8.179 ( -14.170 0.000 0.000) 14.170 10.472 ( 20.612 0.000 0.000) 20.612 10.725 ( 10.358 0.000 0.000) 10.358 11.210 ( 30.686 0.000 0.000) 30.686 11.865 ( -4.897 0.000 0.000) 4.897 12.332 ( 0.560 0.000 0.000) 0.560 13.021 ( -19.786 0.000 0.000) 19.786 13.421 ( 8.618 0.000 0.000) 8.618 13.650 ( -7.145 0.000 0.000) 7.145 14.908 ( 6.084 0.000 0.000) 6.084 15.128 ( -12.103 0.000 0.000) 12.103 15.738 ( -8.989 0.000 0.000) 8.989 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 7.867 0.000 0.000) 7.867 2.193 ( 0.660 0.000 0.000) 0.660 2.246 ( 3.949 0.000 0.000) 3.949 2.357 ( -0.881 0.000 0.000) 0.881 2.362 ( 0.821 0.000 0.000) 0.821 2.594 ( -1.264 0.000 0.000) 1.264 2.952 ( 1.446 0.000 0.000) 1.446 2.956 ( -3.326 0.000 0.000) 3.326 2.968 ( -0.803 0.000 0.000) 0.803 4.379 ( 5.858 0.000 0.000) 5.858 4.894 ( 2.009 0.000 0.000) 2.009 4.932 ( 3.279 0.000 0.000) 3.279 7.976 ( -5.440 0.000 0.000) 5.440 10.765 ( 7.873 0.000 0.000) 7.873 10.865 ( 3.518 0.000 0.000) 3.518 11.746 ( 19.822 0.000 0.000) 19.822 11.795 ( -1.877 0.000 0.000) 1.877 12.336 ( 0.039 0.000 0.000) 0.039 12.635 ( -15.949 0.000 0.000) 15.949 13.542 ( -3.079 0.000 0.000) 3.079 13.560 ( 4.162 0.000 0.000) 4.162 14.946 ( -5.209 0.000 0.000) 5.209 14.990 ( 2.053 0.000 0.000) 2.053 15.611 ( -3.378 0.000 0.000) 3.378 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 12.635 12.635 0.000) 17.869 0.543 ( 13.289 13.289 0.000) 18.794 1.366 ( 30.658 30.658 0.000) 43.358 1.927 ( 6.733 6.733 0.000) 9.522 1.948 ( 7.116 7.116 0.000) 10.063 2.280 ( 2.180 2.180 0.000) 3.082 2.485 ( 1.299 1.299 0.000) 1.838 2.717 ( 3.416 3.416 0.000) 4.831 3.155 ( -1.799 -1.799 0.000) 2.544 3.313 ( 7.474 7.474 0.000) 10.570 3.812 ( 3.460 3.460 0.000) 4.893 5.463 ( -9.313 -9.313 0.000) 13.171 8.412 ( -0.220 -0.220 0.000) 0.311 8.812 ( -5.083 -5.083 0.000) 7.189 9.405 ( -3.374 -3.374 0.000) 4.772 9.507 ( 24.559 24.559 0.000) 34.732 12.106 ( 9.137 9.137 0.000) 12.922 12.300 ( -2.275 -2.275 0.000) 3.217 13.141 ( -3.702 -3.702 0.000) 5.236 13.891 ( -8.099 -8.099 0.000) 11.453 14.016 ( -7.206 -7.206 0.000) 10.191 14.268 ( 10.326 10.326 0.000) 14.603 16.119 ( -7.404 -7.404 0.000) 10.471 16.560 ( 4.837 4.837 0.000) 6.840 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 18.114 7.949 0.000) 19.782 0.998 ( 26.130 -6.178 0.000) 26.851 1.951 ( 26.542 19.021 0.000) 32.654 2.029 ( 5.451 10.185 0.000) 11.552 2.168 ( 10.283 3.087 0.000) 10.737 2.331 ( 3.295 4.269 0.000) 5.392 2.554 ( 6.805 -0.210 0.000) 6.809 2.782 ( 2.571 4.031 0.000) 4.781 3.119 ( -1.171 1.035 0.000) 1.563 3.470 ( 7.248 10.747 0.000) 12.962 3.956 ( 11.399 -0.263 0.000) 11.402 5.222 ( -13.669 -4.701 0.000) 14.455 8.619 ( 18.630 -19.848 0.000) 27.222 8.829 ( 4.735 -20.525 0.000) 21.064 9.294 ( -5.783 -4.238 0.000) 7.170 10.019 ( 25.192 22.105 0.000) 33.515 12.244 ( -3.132 1.627 0.000) 3.529 12.275 ( 7.694 15.390 0.000) 17.206 13.069 ( -3.082 -8.582 0.000) 9.119 13.708 ( -10.433 -13.669 0.000) 17.196 13.883 ( -6.594 -13.629 0.000) 15.140 14.501 ( 12.621 15.236 0.000) 19.785 15.920 ( -11.804 -4.358 0.000) 12.583 16.561 ( -4.016 14.203 0.000) 14.760 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 19.791 5.568 0.000) 20.559 1.487 ( 21.910 -6.186 0.000) 22.766 2.140 ( 5.374 10.762 0.000) 12.029 2.296 ( 3.217 2.134 0.000) 3.860 2.308 ( 6.288 4.441 0.000) 7.698 2.497 ( 15.468 8.682 0.000) 17.738 2.767 ( 12.720 -1.118 0.000) 12.769 2.803 ( -0.432 3.247 0.000) 3.275 3.103 ( -0.992 3.917 0.000) 4.041 3.636 ( 10.768 11.789 0.000) 15.967 4.241 ( 15.915 -1.167 0.000) 15.958 4.962 ( -11.262 -2.257 0.000) 11.485 8.808 ( -10.278 -7.394 0.000) 12.662 9.084 ( 26.599 -28.001 0.000) 38.621 9.338 ( 13.012 -30.792 0.000) 33.428 10.491 ( 21.771 14.570 0.000) 26.196 12.180 ( -3.209 7.485 0.000) 8.144 12.397 ( 3.919 14.419 0.000) 14.942 13.041 ( 0.708 -11.979 0.000) 12.000 13.468 ( -13.654 -17.421 0.000) 22.134 13.743 ( -7.324 -15.905 0.000) 17.510 14.758 ( 12.680 18.486 0.000) 22.417 15.666 ( -13.289 -2.440 0.000) 13.511 16.427 ( -8.761 19.595 0.000) 21.464 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 19.747 4.485 0.000) 20.250 1.860 ( 15.458 -2.568 0.000) 15.670 2.237 ( 4.182 11.809 0.000) 12.527 2.337 ( 1.367 1.379 0.000) 1.942 2.371 ( 1.804 3.310 0.000) 3.770 2.767 ( 7.948 0.730 0.000) 7.981 2.777 ( 0.205 7.182 0.000) 7.185 2.978 ( 6.889 -0.746 0.000) 6.929 3.067 ( -2.441 4.468 0.000) 5.091 3.915 ( 16.237 9.775 0.000) 18.953 4.553 ( 14.483 -0.752 0.000) 14.502 4.808 ( -3.629 -2.067 0.000) 4.176 8.513 ( -16.835 0.007 0.000) 16.835 9.636 ( 27.558 -30.564 0.000) 41.154 9.701 ( 20.584 -45.394 0.000) 49.843 10.885 ( 17.630 2.345 0.000) 17.785 12.120 ( -2.532 14.117 0.000) 14.342 12.428 ( -0.154 7.764 0.000) 7.766 13.073 ( 0.589 -17.394 0.000) 17.404 13.163 ( -16.755 -19.091 0.000) 25.401 13.617 ( -4.030 -12.564 0.000) 13.195 14.992 ( 10.351 20.538 0.000) 22.999 15.399 ( -13.156 -0.359 0.000) 13.161 16.236 ( -9.726 23.467 0.000) 25.402 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 17.365 4.205 0.000) 17.867 2.108 ( 9.371 -0.171 0.000) 9.372 2.306 ( 2.744 12.514 0.000) 12.812 2.359 ( 0.803 1.743 0.000) 1.919 2.394 ( 0.594 3.452 0.000) 3.503 2.734 ( -1.922 6.749 0.000) 7.018 2.911 ( 4.549 1.694 0.000) 4.855 3.017 ( -2.242 3.468 0.000) 4.130 3.023 ( -1.833 -0.196 0.000) 1.843 4.230 ( 13.956 6.816 0.000) 15.531 4.798 ( 9.728 -0.290 0.000) 9.732 4.808 ( 2.593 -2.686 0.000) 3.734 8.195 ( -13.840 1.321 0.000) 13.903 10.091 ( 17.080 -46.166 0.000) 49.224 10.144 ( 22.099 -29.529 0.000) 36.883 11.194 ( 13.062 -15.485 0.000) 20.258 12.094 ( 0.516 19.881 0.000) 19.887 12.420 ( -0.103 3.403 0.000) 3.404 12.808 ( -18.267 -17.239 0.000) 25.117 12.999 ( -7.692 -32.376 0.000) 33.277 13.621 ( 3.842 -3.856 0.000) 5.443 15.156 ( -10.598 2.591 0.000) 10.910 15.162 ( 6.541 21.769 0.000) 22.730 16.060 ( -7.378 26.326 0.000) 27.340 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 8.392 4.697 0.000) 9.617 2.236 ( 3.402 0.158 0.000) 3.405 2.342 ( 0.507 13.850 0.000) 13.859 2.373 ( 0.890 1.080 0.000) 1.400 2.397 ( -0.135 4.079 0.000) 4.081 2.705 ( -0.771 8.985 0.000) 9.018 2.952 ( -3.479 -0.327 0.000) 3.495 2.961 ( 0.540 -0.032 0.000) 0.541 2.991 ( -0.126 3.604 0.000) 3.606 4.431 ( 5.383 5.093 0.000) 7.411 4.864 ( 1.955 -2.983 0.000) 3.567 4.931 ( 3.377 0.013 0.000) 3.377 7.996 ( -5.359 1.616 0.000) 5.597 10.338 ( 6.647 -40.898 0.000) 41.435 10.468 ( 8.961 -26.830 0.000) 28.286 11.387 ( 5.398 -32.964 0.000) 33.403 12.168 ( 6.986 21.433 0.000) 22.542 12.433 ( 1.038 5.878 0.000) 5.969 12.463 ( -14.814 -11.704 0.000) 18.879 12.840 ( -5.836 -46.025 0.000) 46.393 13.703 ( 2.817 -1.826 0.000) 3.357 15.000 ( -4.308 5.414 0.000) 6.919 15.250 ( 2.208 22.349 0.000) 22.458 15.956 ( -2.749 27.951 0.000) 28.086 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 14.345 14.345 0.000) 20.287 1.074 ( 13.515 13.515 0.000) 19.113 2.241 ( 6.220 6.220 0.000) 8.797 2.280 ( 10.432 10.432 0.000) 14.753 2.304 ( 14.943 14.943 0.000) 21.132 2.413 ( 4.318 4.318 0.000) 6.107 2.572 ( 3.359 3.359 0.000) 4.751 2.838 ( 0.890 0.890 0.000) 1.259 3.202 ( 6.337 6.337 0.000) 8.962 3.716 ( 12.079 12.079 0.000) 17.082 3.995 ( 5.995 5.995 0.000) 8.478 5.084 ( -8.839 -8.839 0.000) 12.500 8.383 ( -1.588 -1.588 0.000) 2.245 8.508 ( -9.979 -9.979 0.000) 14.112 9.177 ( -8.359 -8.359 0.000) 11.822 10.384 ( 14.038 14.038 0.000) 19.852 12.305 ( 4.380 4.380 0.000) 6.194 12.578 ( 13.194 13.194 0.000) 18.659 12.845 ( -12.287 -12.287 0.000) 17.377 13.407 ( -16.151 -16.151 0.000) 22.840 13.638 ( -10.555 -10.555 0.000) 14.927 14.832 ( 17.141 17.141 0.000) 24.241 15.780 ( -8.946 -8.946 0.000) 12.651 16.771 ( 5.577 5.577 0.000) 7.887 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 17.661 11.215 0.000) 20.921 1.445 ( 21.151 3.550 0.000) 21.447 2.338 ( 3.416 3.780 0.000) 5.095 2.427 ( 4.809 14.879 0.000) 15.637 2.445 ( 2.407 8.390 0.000) 8.728 2.600 ( 11.119 2.588 0.000) 11.416 2.744 ( 12.425 -0.749 0.000) 12.447 2.837 ( -0.332 -0.129 0.000) 0.356 3.294 ( 1.505 12.608 0.000) 12.698 3.925 ( 10.457 16.050 0.000) 19.156 4.231 ( 15.783 1.149 0.000) 15.825 4.893 ( -9.353 -4.635 0.000) 10.438 8.445 ( 2.973 -25.119 0.000) 25.294 8.538 ( 15.567 -22.555 0.000) 27.406 8.952 ( -13.404 -10.443 0.000) 16.992 10.595 ( 7.656 -2.393 0.000) 8.021 12.400 ( 4.414 13.389 0.000) 14.097 12.533 ( -13.745 -12.576 0.000) 18.630 12.846 ( 7.940 4.219 0.000) 8.991 13.067 ( -17.513 -21.987 0.000) 28.109 13.459 ( -6.958 -12.033 0.000) 13.900 15.165 ( 15.730 20.873 0.000) 26.136 15.584 ( -10.188 -5.184 0.000) 11.430 16.794 ( -2.495 14.728 0.000) 14.938 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 18.800 9.376 0.000) 21.008 1.848 ( 18.029 2.271 0.000) 18.171 2.373 ( 0.730 2.156 0.000) 2.276 2.480 ( 1.293 7.108 0.000) 7.225 2.534 ( 5.745 16.577 0.000) 17.544 2.768 ( 5.039 0.258 0.000) 5.046 2.853 ( 2.743 0.539 0.000) 2.796 2.965 ( 7.969 -0.076 0.000) 7.970 3.266 ( -3.445 13.032 0.000) 13.479 4.166 ( 13.141 14.475 0.000) 19.550 4.549 ( 14.966 1.061 0.000) 15.003 4.749 ( -4.272 -3.763 0.000) 5.693 8.477 ( -8.384 -6.252 0.000) 10.459 8.792 ( 6.023 -41.758 0.000) 42.190 8.944 ( 23.743 -34.857 0.000) 42.175 10.698 ( 2.481 -17.115 0.000) 17.294 12.255 ( -13.706 -27.599 0.000) 30.815 12.426 ( -4.591 8.385 0.000) 9.560 12.755 ( -10.694 -15.426 0.000) 18.770 12.887 ( -4.877 2.893 0.000) 5.671 13.406 ( 2.290 -9.354 0.000) 9.631 15.389 ( -8.962 -0.126 0.000) 8.963 15.446 ( 12.126 23.110 0.000) 26.098 16.705 ( -5.678 20.795 0.000) 21.556 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 17.348 8.602 0.000) 19.364 2.140 ( 10.931 3.910 0.000) 11.609 2.385 ( 0.634 1.891 0.000) 1.994 2.500 ( 0.668 6.623 0.000) 6.657 2.639 ( 4.440 18.253 0.000) 18.785 2.826 ( 2.066 2.666 0.000) 3.372 2.924 ( 3.030 -0.195 0.000) 3.036 3.030 ( -1.346 1.502 0.000) 2.017 3.187 ( -3.864 11.876 0.000) 12.489 4.417 ( 11.062 11.358 0.000) 15.855 4.730 ( 1.748 -4.984 0.000) 5.281 4.804 ( 10.109 1.277 0.000) 10.189 8.205 ( -13.802 -1.707 0.000) 13.907 9.101 ( 19.713 -50.373 0.000) 54.093 9.434 ( 23.729 -38.591 0.000) 45.302 10.678 ( -4.919 -31.990 0.000) 32.366 11.989 ( -12.740 -41.464 0.000) 43.377 12.203 ( -13.298 -19.076 0.000) 23.254 12.685 ( 0.459 13.364 0.000) 13.372 12.716 ( -9.835 0.706 0.000) 9.860 13.495 ( 4.858 -8.930 0.000) 10.166 15.238 ( -5.865 5.882 0.000) 8.307 15.642 ( 7.417 24.181 0.000) 25.293 16.593 ( -4.982 24.349 0.000) 24.854 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 3.502 4.840 0.000) 5.974 2.340 ( 7.449 7.922 0.000) 10.874 2.406 ( 2.327 2.535 0.000) 3.441 2.508 ( 0.193 6.570 0.000) 6.573 2.700 ( 1.455 20.307 0.000) 20.359 2.863 ( 1.338 5.472 0.000) 5.633 2.954 ( -4.162 1.323 0.000) 4.367 2.958 ( 0.483 -0.105 0.000) 0.494 3.130 ( -1.531 10.149 0.000) 10.263 4.577 ( 4.331 9.270 0.000) 10.232 4.776 ( 1.768 -5.707 0.000) 5.975 4.942 ( 3.537 1.428 0.000) 3.814 8.003 ( -5.527 -3.004 0.000) 6.291 9.460 ( 12.713 -43.578 0.000) 45.394 9.812 ( 11.522 -36.549 0.000) 38.322 10.530 ( -7.166 -49.028 0.000) 49.549 11.775 ( -6.977 -52.934 0.000) 53.392 12.008 ( -5.169 -23.515 0.000) 24.077 12.564 ( -4.289 1.459 0.000) 4.531 12.700 ( 0.548 20.459 0.000) 20.467 13.565 ( 1.883 -11.164 0.000) 11.321 15.160 ( -1.964 10.309 0.000) 10.494 15.741 ( 2.466 24.569 0.000) 24.693 16.521 ( -1.925 26.001 0.000) 26.073 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 15.201 15.201 0.000) 21.497 1.635 ( 14.499 14.499 0.000) 20.505 2.393 ( 1.841 1.841 0.000) 2.604 2.599 ( 4.630 4.630 0.000) 6.548 2.652 ( 4.842 4.842 0.000) 6.848 2.732 ( 12.009 12.009 0.000) 16.984 2.765 ( 5.756 5.756 0.000) 8.140 2.830 ( 0.055 0.055 0.000) 0.077 3.480 ( 4.528 4.528 0.000) 6.404 4.231 ( 13.080 13.080 0.000) 18.497 4.342 ( 11.246 11.246 0.000) 15.904 4.781 ( -6.350 -6.350 0.000) 8.980 8.034 ( -13.507 -13.507 0.000) 19.101 8.265 ( -4.233 -4.233 0.000) 5.986 8.725 ( -13.939 -13.939 0.000) 19.713 10.484 ( -7.089 -7.089 0.000) 10.026 12.103 ( -24.454 -24.454 0.000) 34.584 12.595 ( -24.440 -24.440 0.000) 34.564 12.664 ( 11.496 11.496 0.000) 16.258 13.019 ( 6.703 6.703 0.000) 9.480 13.245 ( -9.027 -9.027 0.000) 12.767 15.480 ( -4.716 -4.716 0.000) 6.670 15.559 ( 18.073 18.073 0.000) 25.558 16.989 ( 5.129 5.129 0.000) 7.254 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 17.243 13.121 0.000) 21.668 1.968 ( 17.209 9.649 0.000) 19.730 2.415 ( 0.631 1.930 0.000) 2.031 2.633 ( 0.600 7.657 0.000) 7.681 2.779 ( 5.648 0.649 0.000) 5.686 2.841 ( 5.437 11.854 0.000) 13.042 2.853 ( 2.508 0.221 0.000) 2.518 3.010 ( 10.841 6.395 0.000) 12.587 3.486 ( -2.715 7.713 0.000) 8.177 4.462 ( 10.989 14.503 0.000) 18.196 4.621 ( 14.146 6.445 0.000) 15.545 4.662 ( -4.762 -4.850 0.000) 6.797 7.933 ( 2.477 -33.645 0.000) 33.736 8.353 ( 12.124 -22.430 0.000) 25.497 8.403 ( -16.571 -10.668 0.000) 19.708 10.327 ( -9.394 -17.901 0.000) 20.216 11.615 ( -23.994 -33.012 0.000) 40.810 12.088 ( -25.000 -28.881 0.000) 38.198 12.865 ( 8.095 12.708 0.000) 15.067 12.947 ( -11.586 0.665 0.000) 11.605 13.209 ( 3.067 -10.920 0.000) 11.342 15.410 ( -2.194 2.416 0.000) 3.263 15.874 ( 13.161 19.098 0.000) 23.194 17.026 ( -0.706 11.267 0.000) 11.290 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 16.666 11.604 0.000) 20.308 2.269 ( 11.972 8.871 0.000) 14.901 2.426 ( 0.547 2.206 0.000) 2.273 2.640 ( 0.256 7.087 0.000) 7.092 2.866 ( 3.720 1.743 0.000) 4.108 2.919 ( 3.187 -0.203 0.000) 3.193 2.938 ( 3.314 8.627 0.000) 9.242 3.154 ( 3.550 13.245 0.000) 13.713 3.412 ( -3.996 9.561 0.000) 10.363 4.615 ( 0.106 -6.346 0.000) 6.347 4.663 ( 8.615 12.760 0.000) 15.396 4.865 ( 9.781 4.972 0.000) 10.972 7.916 ( -10.629 -36.156 0.000) 37.686 8.313 ( 14.665 -18.980 0.000) 23.985 8.698 ( 20.701 -32.921 0.000) 38.889 10.053 ( -19.328 -27.575 0.000) 33.674 11.150 ( -22.271 -40.138 0.000) 45.903 11.654 ( -16.910 -32.779 0.000) 36.883 12.698 ( -11.909 -3.448 0.000) 12.398 12.990 ( 4.485 13.766 0.000) 14.479 13.255 ( 1.345 -15.240 0.000) 15.299 15.390 ( -0.083 8.920 0.000) 8.920 16.082 ( 7.724 19.293 0.000) 20.782 16.990 ( -2.294 15.141 0.000) 15.314 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 3.878 9.353 0.000) 10.125 2.435 ( 0.260 2.448 0.000) 2.462 2.552 ( 9.802 10.877 0.000) 14.642 2.644 ( 0.093 6.712 0.000) 6.712 2.931 ( 2.282 1.935 0.000) 2.992 2.945 ( -2.112 3.817 0.000) 4.363 2.960 ( 0.832 0.365 0.000) 0.908 3.182 ( 0.307 21.200 0.000) 21.202 3.348 ( -1.922 10.490 0.000) 10.665 4.640 ( 1.325 -7.793 0.000) 7.904 4.787 ( 3.362 11.365 0.000) 11.852 4.999 ( 3.448 4.367 0.000) 5.564 7.717 ( -6.027 -29.350 0.000) 29.963 8.763 ( 24.329 -23.308 0.000) 33.692 9.075 ( 13.077 -35.722 0.000) 38.040 9.574 ( -24.779 -42.308 0.000) 49.031 10.775 ( -12.407 -45.247 0.000) 46.918 11.438 ( -4.951 -33.339 0.000) 33.705 12.518 ( -5.043 -5.821 0.000) 7.702 13.048 ( 1.430 14.173 0.000) 14.245 13.269 ( 0.261 -18.271 0.000) 18.273 15.394 ( 0.264 12.525 0.000) 12.528 16.184 ( 2.512 19.228 0.000) 19.392 16.953 ( -1.081 16.944 0.000) 16.978 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 15.190 15.190 0.000) 21.481 2.214 ( 14.090 14.090 0.000) 19.926 2.448 ( 1.440 1.440 0.000) 2.037 2.762 ( 3.355 3.355 0.000) 4.745 2.797 ( 2.891 2.891 0.000) 4.088 2.876 ( 2.127 2.127 0.000) 3.007 2.986 ( 5.040 5.040 0.000) 7.128 3.231 ( 12.854 12.854 0.000) 18.179 3.567 ( 0.907 0.907 0.000) 1.283 4.562 ( -4.846 -4.846 0.000) 6.853 4.722 ( 11.080 11.080 0.000) 15.670 4.798 ( 10.520 10.520 0.000) 14.877 7.407 ( -18.798 -18.798 0.000) 26.584 8.089 ( -3.731 -3.731 0.000) 5.276 8.149 ( -12.830 -12.830 0.000) 18.145 10.010 ( -14.816 -14.816 0.000) 20.953 10.982 ( -29.989 -29.989 0.000) 42.411 11.471 ( -31.187 -31.187 0.000) 44.105 12.881 ( -9.730 -9.730 0.000) 13.761 12.984 ( -8.461 -8.461 0.000) 11.965 13.081 ( 8.610 8.610 0.000) 12.176 15.483 ( 4.599 4.599 0.000) 6.504 16.198 ( 13.271 13.271 0.000) 18.768 17.171 ( 3.899 3.899 0.000) 5.514 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 2.766 2.734 0.000) 3.889 2.483 ( 11.598 12.032 0.000) 16.712 2.532 ( 13.311 12.723 0.000) 18.413 2.772 ( -0.271 5.870 0.000) 5.876 2.888 ( 4.177 -0.008 0.000) 4.177 2.929 ( 2.826 1.685 0.000) 3.290 3.060 ( 1.737 5.645 0.000) 5.906 3.465 ( 9.733 15.325 0.000) 18.154 3.554 ( -1.516 4.739 0.000) 4.976 4.486 ( -2.256 -6.229 0.000) 6.625 4.907 ( 7.483 11.212 0.000) 13.480 4.996 ( 8.323 7.616 0.000) 11.282 7.125 ( -11.354 -36.658 0.000) 38.376 8.024 ( 3.764 -13.719 0.000) 14.226 8.180 ( 11.277 -18.042 0.000) 21.276 9.644 ( -24.241 -13.577 0.000) 27.784 10.426 ( -25.234 -31.700 0.000) 40.518 10.931 ( -20.363 -38.622 0.000) 43.661 12.591 ( -15.327 -6.618 0.000) 16.695 12.890 ( -3.052 -20.667 0.000) 20.891 13.212 ( 4.644 8.556 0.000) 9.735 15.576 ( 4.219 9.175 0.000) 10.099 16.405 ( 7.511 12.966 0.000) 14.984 17.208 ( 0.378 7.164 0.000) 7.174 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 0.450 2.107 0.000) 2.155 2.643 ( 4.023 11.656 0.000) 12.331 2.767 ( -0.143 5.457 0.000) 5.459 2.786 ( 9.605 12.282 0.000) 15.592 2.948 ( 1.586 -0.341 0.000) 1.622 2.976 ( 1.510 1.459 0.000) 2.100 3.041 ( -3.107 6.329 0.000) 7.051 3.526 ( -0.893 7.171 0.000) 7.227 3.595 ( 3.085 18.968 0.000) 19.217 4.473 ( 0.319 -8.562 0.000) 8.568 5.013 ( 2.840 10.798 0.000) 11.166 5.111 ( 3.010 6.508 0.000) 7.171 6.944 ( -5.476 -42.363 0.000) 42.715 8.328 ( 23.784 -24.216 0.000) 33.943 8.433 ( 9.973 -27.668 0.000) 29.410 9.047 ( -31.780 -9.342 0.000) 33.125 10.019 ( -12.945 -29.514 0.000) 32.228 10.688 ( -5.094 -41.156 0.000) 41.470 12.355 ( -6.760 -9.783 0.000) 11.891 12.848 ( -1.127 -23.313 0.000) 23.340 13.272 ( 1.453 8.445 0.000) 8.569 15.637 ( 1.659 11.274 0.000) 11.395 16.503 ( 2.394 12.699 0.000) 12.922 17.206 ( -0.224 8.793 0.000) 8.796 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 1.463 1.463 0.000) 2.070 2.718 ( 10.451 10.451 0.000) 14.780 2.801 ( 13.202 13.202 0.000) 18.670 2.863 ( 1.735 1.735 0.000) 2.454 2.884 ( 1.343 1.343 0.000) 1.899 2.973 ( 2.285 2.285 0.000) 3.231 3.163 ( 3.817 3.817 0.000) 5.398 3.616 ( 1.860 1.860 0.000) 2.631 3.740 ( 12.060 12.060 0.000) 17.056 4.376 ( -4.574 -4.574 0.000) 6.469 5.097 ( 7.578 7.578 0.000) 10.717 5.144 ( 6.608 6.608 0.000) 9.345 6.510 ( -24.545 -24.545 0.000) 34.712 7.839 ( -2.228 -2.228 0.000) 3.150 7.979 ( -2.963 -2.963 0.000) 4.191 9.413 ( -13.770 -13.770 0.000) 19.474 9.898 ( -20.871 -20.871 0.000) 29.516 10.192 ( -31.214 -31.214 0.000) 44.144 12.447 ( -11.718 -11.718 0.000) 16.571 12.482 ( -14.223 -14.223 0.000) 20.114 13.340 ( 4.439 4.439 0.000) 6.277 15.737 ( 6.599 6.599 0.000) 9.332 16.604 ( 7.153 7.153 0.000) 10.116 17.298 ( 2.446 2.446 0.000) 3.459 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 0.546 1.500 0.000) 1.596 2.858 ( -0.060 3.867 0.000) 3.867 2.866 ( 3.469 9.503 0.000) 10.117 2.929 ( 1.400 -1.171 0.000) 1.825 3.011 ( 1.219 1.736 0.000) 2.121 3.029 ( 8.544 11.453 0.000) 14.289 3.184 ( -1.774 7.050 0.000) 7.270 3.638 ( 0.491 4.148 0.000) 4.177 3.922 ( 5.158 13.563 0.000) 14.510 4.313 ( -1.542 -6.968 0.000) 7.137 5.203 ( 2.807 7.845 0.000) 8.332 5.239 ( 2.509 5.699 0.000) 6.227 6.164 ( -9.264 -33.480 0.000) 34.738 7.950 ( 9.895 -10.030 0.000) 14.089 7.990 ( 1.814 -16.451 0.000) 16.551 9.004 ( -20.755 1.212 0.000) 20.790 9.607 ( -7.683 -12.136 0.000) 14.364 9.836 ( -6.022 -42.233 0.000) 42.660 12.160 ( -8.739 -8.895 0.000) 12.469 12.376 ( -2.397 -22.407 0.000) 22.535 13.396 ( 1.354 4.254 0.000) 4.464 15.829 ( 2.371 7.596 0.000) 7.957 16.697 ( 2.247 6.916 0.000) 7.272 17.324 ( 0.470 3.542 0.000) 3.573 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( 0.544 0.544 0.000) 0.769 2.905 ( 0.517 0.517 0.000) 0.732 2.909 ( 0.145 0.145 0.000) 0.205 3.009 ( 3.727 3.727 0.000) 5.271 3.038 ( 0.847 0.847 0.000) 1.198 3.214 ( 6.163 6.163 0.000) 8.716 3.280 ( 1.869 1.869 0.000) 2.643 3.694 ( 1.405 1.405 0.000) 1.987 4.121 ( 5.759 5.759 0.000) 8.145 4.212 ( -2.939 -2.939 0.000) 4.157 5.314 ( 2.960 2.960 0.000) 4.186 5.321 ( 2.232 2.232 0.000) 3.156 5.681 ( -13.191 -13.191 0.000) 18.655 7.773 ( -5.380 -5.380 0.000) 7.609 7.937 ( 5.347 5.347 0.000) 7.561 9.004 ( -5.704 -5.704 0.000) 8.066 9.143 ( -18.056 -18.056 0.000) 25.535 9.486 ( -1.753 -1.753 0.000) 2.479 12.027 ( -6.700 -6.700 0.000) 9.476 12.032 ( -7.004 -7.004 0.000) 9.905 13.450 ( 1.270 1.270 0.000) 1.796 15.932 ( 2.659 2.659 0.000) 3.760 16.786 ( 2.158 2.158 0.000) 3.051 17.365 ( 0.851 0.851 0.000) 1.203 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( -0.000 0.000 16.965) 16.965 0.325 ( 0.000 0.000 16.965) 16.965 0.550 ( -0.000 0.000 28.431) 28.431 1.720 ( -0.000 0.000 -6.372) 6.372 1.720 ( 0.000 0.000 -6.372) 6.372 2.258 ( 0.000 0.000 1.779) 1.779 2.258 ( 0.000 0.000 1.779) 1.779 3.160 ( 0.000 0.000 0.192) 0.192 3.160 ( 0.000 0.000 0.192) 0.192 3.188 ( 0.000 0.000 -15.110) 15.110 3.856 ( 0.000 0.000 9.034) 9.034 5.761 ( 0.000 -0.000 -0.104) 0.104 8.423 ( 0.000 0.000 0.782) 0.782 8.423 ( 0.000 0.000 0.782) 0.782 8.904 ( -0.000 0.000 -0.927) 0.927 8.904 ( 0.000 0.000 -0.927) 0.927 9.473 ( 0.000 -0.000 0.420) 0.420 13.205 ( 0.000 0.000 -0.198) 0.198 14.048 ( 0.000 0.000 -0.459) 0.459 14.048 ( 0.000 0.000 -0.459) 0.459 14.170 ( 0.000 0.000 0.561) 0.561 14.170 ( -0.000 -0.000 0.561) 0.561 15.445 ( -0.000 0.000 3.674) 3.674 16.322 ( 0.000 0.000 -0.446) 0.446 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 8.615 0.000 14.639) 16.986 0.688 ( 25.637 0.000 7.643) 26.752 0.975 ( 35.678 0.000 8.889) 36.768 1.764 ( 4.171 0.000 -5.915) 7.238 1.866 ( 12.823 0.000 -3.839) 13.385 2.267 ( 0.896 0.000 1.674) 1.899 2.369 ( 6.758 0.000 -3.001) 7.395 2.816 ( -10.022 0.000 3.900) 10.754 3.151 ( -0.864 0.000 0.171) 0.881 3.269 ( 4.441 0.000 0.528) 4.472 3.795 ( 2.392 0.000 2.458) 3.429 5.589 ( -12.700 0.000 2.255) 12.898 8.552 ( 12.654 0.000 0.753) 12.676 9.033 ( 12.791 0.000 -0.879) 12.821 9.071 ( 13.731 0.000 0.788) 13.753 9.454 ( -0.643 0.000 0.446) 0.783 10.405 ( 84.153 0.000 -69.485) 109.132 13.170 ( -4.236 0.000 0.853) 4.321 13.474 ( -35.732 0.000 40.359) 53.904 14.008 ( -4.079 0.000 -0.367) 4.096 14.145 ( -2.504 0.000 0.469) 2.547 14.159 ( 7.798 0.000 4.580) 9.044 15.818 ( 11.306 0.000 -32.940) 34.826 16.276 ( -3.277 0.000 -2.483) 4.111 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 16.262 0.000 4.734) 16.937 1.188 ( 23.277 0.000 3.840) 23.592 1.690 ( 33.508 0.000 0.253) 33.509 1.871 ( 6.073 0.000 -4.747) 7.708 2.153 ( 13.473 0.000 2.037) 13.626 2.292 ( 1.470 0.000 1.354) 1.999 2.496 ( 7.592 0.000 -4.124) 8.639 2.773 ( 2.600 0.000 1.877) 3.207 3.126 ( -1.630 0.000 0.116) 1.635 3.357 ( 4.414 0.000 0.779) 4.482 3.942 ( 11.868 0.000 -1.877) 12.015 5.296 ( -15.529 0.000 2.473) 15.724 8.911 ( 22.637 0.000 0.671) 22.647 9.163 ( -7.431 0.000 4.020) 8.449 9.399 ( 23.285 0.000 -0.741) 23.297 9.644 ( 20.392 0.000 0.407) 20.397 11.451 ( 32.174 0.000 -33.450) 46.412 12.829 ( -23.324 0.000 29.676) 37.745 13.157 ( -3.214 0.000 0.907) 3.340 13.885 ( -8.206 0.000 -0.133) 8.207 14.071 ( -4.860 0.000 0.233) 4.865 14.359 ( 11.537 0.000 6.310) 13.150 15.831 ( -6.275 0.000 -16.012) 17.198 16.204 ( -4.810 0.000 -10.956) 11.966 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 19.604 0.000 0.463) 19.610 1.602 ( 17.999 0.000 2.199) 18.133 1.992 ( 5.741 0.000 -3.234) 6.589 2.215 ( 14.451 0.000 -4.417) 15.111 2.323 ( 1.544 0.000 0.842) 1.759 2.371 ( 12.066 0.000 4.039) 12.724 2.686 ( 7.894 0.000 -3.980) 8.841 2.870 ( 8.141 0.000 4.871) 9.487 3.088 ( -2.187 0.000 0.048) 2.187 3.489 ( 10.124 0.000 -1.571) 10.245 4.231 ( 15.937 0.000 -2.372) 16.112 5.011 ( -11.983 0.000 2.506) 12.243 8.905 ( -16.854 0.000 4.253) 17.383 9.425 ( 27.863 0.000 0.552) 27.868 9.939 ( 29.978 0.000 -0.533) 29.983 10.082 ( 21.318 0.000 1.131) 21.348 11.908 ( 14.904 0.000 -11.338) 18.726 12.441 ( -14.967 0.000 13.729) 20.310 13.135 ( 1.223 0.000 -2.694) 2.959 13.679 ( -12.360 0.000 0.163) 12.361 13.953 ( -6.877 0.000 -0.080) 6.877 14.597 ( 11.805 0.000 6.784) 13.616 15.648 ( -11.308 0.000 -4.122) 12.036 16.067 ( -8.652 0.000 -11.384) 14.299 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 20.270 0.000 -0.281) 20.272 1.909 ( 12.845 0.000 1.174) 12.899 2.094 ( 4.301 0.000 -1.680) 4.617 2.326 ( 1.838 0.000 0.255) 1.855 2.350 ( 1.097 0.000 0.253) 1.126 2.593 ( 5.696 0.000 -5.041) 7.606 2.759 ( 2.113 0.000 -0.856) 2.280 3.041 ( -2.380 0.000 -0.010) 2.381 3.064 ( 8.046 0.000 6.709) 10.476 3.772 ( 17.023 0.000 -3.834) 17.449 4.543 ( 14.508 0.000 -1.906) 14.633 4.850 ( -3.622 0.000 1.970) 4.123 8.528 ( -19.911 0.000 1.765) 19.989 9.986 ( 27.292 0.000 0.431) 27.296 10.462 ( 16.374 0.000 0.731) 16.391 10.570 ( 32.467 0.000 -0.300) 32.468 12.007 ( -5.133 0.000 2.940) 5.915 12.297 ( 1.021 0.000 -0.793) 1.293 13.220 ( 7.163 0.000 -3.605) 8.019 13.391 ( -16.418 0.000 0.453) 16.424 13.801 ( -8.057 0.000 -0.408) 8.067 14.816 ( 9.750 0.000 6.936) 11.966 15.395 ( -13.563 0.000 -0.232) 13.565 15.877 ( -9.707 0.000 -7.720) 12.403 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 18.388 0.000 0.798) 18.405 2.119 ( 8.225 0.000 0.303) 8.231 2.163 ( 2.680 0.000 -0.317) 2.699 2.347 ( 0.609 0.000 0.127) 0.622 2.363 ( 0.152 0.000 -0.175) 0.232 2.613 ( -1.526 0.000 -2.644) 3.053 2.795 ( 0.301 0.000 -5.659) 5.667 2.996 ( -1.985 0.000 -0.046) 1.985 3.146 ( 0.677 0.000 8.351) 8.378 4.100 ( 14.334 0.000 -5.796) 15.461 4.789 ( 9.703 0.000 -1.283) 9.788 4.856 ( 3.155 0.000 1.794) 3.630 8.153 ( -16.369 0.000 -2.561) 16.569 10.475 ( 20.586 0.000 0.348) 20.589 10.729 ( 10.279 0.000 0.369) 10.286 11.209 ( 30.740 0.000 -0.120) 30.740 11.867 ( -6.524 0.000 0.272) 6.529 12.341 ( 1.728 0.000 0.855) 1.928 13.028 ( -19.662 0.000 0.708) 19.675 13.396 ( 9.471 0.000 -2.439) 9.780 13.643 ( -7.271 0.000 -0.699) 7.304 14.976 ( 6.056 0.000 7.050) 9.294 15.129 ( -12.303 0.000 0.027) 12.303 15.700 ( -7.534 0.000 -4.121) 8.587 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 0.880 0.000 0.182) 0.898 2.201 ( 9.243 0.000 3.593) 9.916 2.244 ( 3.623 0.000 -0.152) 3.626 2.355 ( -0.761 0.000 -0.166) 0.779 2.361 ( 1.001 0.000 -0.147) 1.012 2.578 ( -1.540 0.000 -1.565) 2.196 2.762 ( -2.521 0.000 -9.676) 10.000 2.967 ( -0.807 0.000 -0.062) 0.809 3.136 ( -0.639 0.000 8.779) 8.802 4.303 ( 5.357 0.000 -7.184) 8.962 4.916 ( 2.824 0.000 1.256) 3.091 4.926 ( 2.804 0.000 -0.050) 2.804 7.917 ( -6.391 0.000 -5.814) 8.640 10.769 ( 7.869 0.000 0.321) 7.876 10.869 ( 3.550 0.000 0.411) 3.574 11.745 ( 19.680 0.000 -0.185) 19.681 11.775 ( -2.407 0.000 -1.940) 3.091 12.360 ( 0.406 0.000 2.345) 2.380 12.645 ( -15.742 0.000 1.018) 15.775 13.533 ( -3.131 0.000 -0.883) 3.253 13.550 ( 4.653 0.000 -0.935) 4.746 14.938 ( -5.426 0.000 -0.726) 5.474 15.058 ( 1.937 0.000 7.016) 7.279 15.594 ( -2.822 0.000 -2.038) 3.481 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 7.331 7.331 11.246) 15.296 0.629 ( 11.310 11.310 8.400) 18.066 1.407 ( 28.536 28.536 3.715) 40.526 1.856 ( 6.404 6.404 -6.873) 11.369 1.940 ( 8.919 8.919 -0.858) 12.643 2.304 ( 2.424 2.424 2.076) 4.007 2.416 ( 3.976 3.976 -3.398) 6.570 2.768 ( -1.577 -1.577 1.408) 2.638 3.169 ( -2.196 -2.196 0.655) 3.174 3.317 ( 7.518 7.518 0.299) 10.637 3.812 ( 2.529 2.529 0.604) 3.627 5.490 ( -9.344 -9.344 2.343) 13.420 8.424 ( -0.059 -0.059 1.219) 1.222 8.811 ( -4.736 -4.736 -0.183) 6.701 9.412 ( -3.229 -3.229 0.808) 4.638 9.518 ( 25.279 25.279 1.025) 35.765 11.073 ( 41.832 41.832 -51.070) 78.153 13.132 ( -4.029 -4.029 -0.903) 5.769 13.215 ( -20.360 -20.360 41.764) 50.727 13.890 ( -7.943 -7.943 -0.119) 11.233 14.021 ( -7.198 -7.198 0.509) 10.192 14.312 ( 11.006 11.006 5.352) 16.460 15.959 ( 3.192 3.192 -24.131) 24.550 16.291 ( 3.229 3.229 -11.941) 12.785 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 15.379 6.892 3.408) 17.194 1.044 ( 24.376 -5.786 4.620) 25.475 1.953 ( 23.201 18.000 -0.522) 29.370 1.978 ( 7.252 9.983 -5.040) 13.329 2.186 ( 12.797 3.480 2.663) 13.527 2.355 ( 2.901 5.131 1.979) 6.217 2.512 ( 6.816 1.534 -3.462) 7.798 2.792 ( 3.054 2.242 0.472) 3.818 3.118 ( -2.033 -0.035 -0.358) 2.065 3.474 ( 6.872 10.586 0.365) 12.627 3.939 ( 10.902 0.036 -1.577) 11.015 5.250 ( -13.611 -4.617 2.581) 14.603 8.629 ( 18.411 -19.383 1.019) 26.753 8.845 ( 6.199 -21.292 1.361) 22.218 9.303 ( -6.223 -3.846 1.014) 7.385 10.038 ( 25.299 23.050 1.853) 34.275 11.733 ( 24.784 22.045 -24.793) 41.412 12.799 ( -18.182 -2.513 25.345) 31.293 13.061 ( -3.872 -9.286 -0.031) 10.061 13.712 ( -10.169 -13.596 0.390) 16.983 13.888 ( -6.666 -13.326 0.407) 14.906 14.556 ( 13.010 15.303 6.243) 21.034 15.871 ( -9.034 -1.161 -6.763) 11.344 16.349 ( 0.438 13.634 -18.582) 23.051 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 19.054 5.393 0.235) 19.804 1.508 ( 21.064 -5.978 2.198) 22.006 2.099 ( 5.955 9.756 -4.178) 12.170 2.271 ( 6.852 4.732 -0.498) 8.342 2.359 ( 2.833 3.837 3.206) 5.747 2.500 ( 13.541 8.914 0.253) 16.213 2.701 ( 8.586 1.685 -4.246) 9.726 2.864 ( 5.385 -0.528 3.765) 6.591 3.095 ( -0.525 2.700 -0.970) 2.916 3.623 ( 9.688 12.069 -1.178) 15.521 4.222 ( 16.029 -0.732 -1.919) 16.160 4.989 ( -11.470 -2.256 2.509) 11.956 8.850 ( -10.398 -7.748 4.092) 13.598 9.091 ( 26.438 -27.790 0.699) 38.363 9.333 ( 13.177 -30.898 -0.514) 33.594 10.505 ( 21.192 15.201 1.342) 26.115 12.092 ( 10.799 15.097 -6.221) 19.576 12.510 ( -10.010 6.627 8.861) 14.921 13.011 ( -0.553 -12.177 -3.063) 12.569 13.476 ( -13.466 -17.139 0.780) 21.810 13.746 ( -7.386 -15.492 0.283) 17.165 14.817 ( 12.800 18.243 6.380) 23.181 15.654 ( -12.130 -1.511 -1.384) 12.302 16.295 ( -5.357 19.668 -13.154) 24.260 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 19.957 4.529 -0.230) 20.466 1.869 ( 14.972 -2.660 0.913) 15.234 2.207 ( 4.791 10.156 -2.826) 11.579 2.342 ( 1.602 1.882 0.682) 2.564 2.390 ( 1.091 4.743 1.717) 5.160 2.719 ( 5.742 8.981 -4.556) 11.593 2.763 ( 1.392 0.579 -0.668) 1.649 3.001 ( 3.445 -2.263 0.870) 4.212 3.100 ( 2.275 3.286 3.675) 5.430 3.882 ( 15.312 10.265 -3.211) 18.712 4.537 ( 14.726 -0.391 -1.530) 14.811 4.829 ( -3.885 -2.070 1.961) 4.819 8.531 ( -18.681 0.012 1.758) 18.763 9.641 ( 27.475 -30.649 0.496) 41.164 9.704 ( 20.918 -45.401 0.273) 49.989 10.885 ( 16.947 2.467 -0.021) 17.126 12.153 ( -2.570 14.156 3.444) 14.794 12.420 ( -0.445 7.768 -0.976) 7.842 13.030 ( 0.724 -17.528 -4.062) 18.007 13.176 ( -16.287 -18.633 1.033) 24.769 13.616 ( -4.415 -12.457 -0.071) 13.216 15.053 ( 10.450 20.144 6.448) 23.592 15.400 ( -12.947 -0.252 0.109) 12.950 16.161 ( -7.477 23.617 -7.817) 25.976 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 18.232 4.110 0.766) 18.705 2.107 ( 8.948 -0.504 -0.008) 8.962 2.289 ( 3.370 10.962 -1.576) 11.576 2.359 ( 0.446 1.352 0.041) 1.424 2.405 ( 0.252 5.414 1.023) 5.515 2.719 ( -1.557 7.473 -1.464) 7.772 2.826 ( 1.404 3.676 -5.544) 6.798 2.993 ( -1.853 0.290 -0.761) 2.024 3.141 ( 0.168 -0.202 7.244) 7.249 4.179 ( 13.073 7.549 -4.942) 15.885 4.787 ( 9.818 -0.044 -1.001) 9.869 4.828 ( 2.932 -2.713 1.739) 4.357 8.172 ( -15.900 1.548 -2.326) 16.144 10.095 ( 17.063 -46.037 0.411) 49.100 10.150 ( 22.057 -29.572 0.540) 36.896 11.184 ( 12.778 -15.661 -0.999) 20.237 12.107 ( -0.450 20.215 1.263) 20.259 12.425 ( 0.707 2.840 0.455) 2.962 12.817 ( -18.089 -17.230 0.857) 24.997 12.982 ( -6.914 -31.475 -1.678) 32.269 13.613 ( 3.717 -3.877 -0.840) 5.436 15.151 ( -10.230 3.108 -0.063) 10.692 15.230 ( 6.003 20.763 6.625) 22.606 16.020 ( -6.124 26.220 -4.343) 27.274 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 3.033 -0.269 -0.875) 3.169 2.238 ( 9.251 4.119 2.908) 10.536 2.341 ( 1.415 12.982 -0.125) 13.060 2.371 ( 1.194 1.061 -0.166) 1.606 2.399 ( -0.578 4.845 0.234) 4.885 2.685 ( -1.801 7.954 -2.162) 8.437 2.811 ( -1.747 5.492 -7.267) 9.275 2.963 ( -0.885 -0.314 -0.445) 1.039 3.127 ( -0.697 -0.772 7.541) 7.612 4.365 ( 4.950 6.035 -6.129) 9.924 4.888 ( 2.202 -3.001 1.946) 4.201 4.925 ( 3.434 0.132 -0.618) 3.492 7.941 ( -6.248 2.069 -5.372) 8.496 10.339 ( 6.526 -40.923 0.182) 41.441 10.473 ( 8.965 -26.764 0.533) 28.231 11.373 ( 5.337 -32.571 -1.313) 33.032 12.171 ( 6.884 21.868 0.281) 22.928 12.449 ( 0.432 3.535 1.521) 3.873 12.472 ( -13.866 -10.356 1.001) 17.335 12.832 ( -5.752 -45.463 -0.790) 45.832 13.696 ( 2.977 -1.795 -0.639) 3.534 14.993 ( -4.476 5.424 -0.725) 7.070 15.316 ( 2.196 22.005 6.820) 23.143 15.932 ( -2.332 27.599 -2.678) 27.826 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 13.334 13.334 1.283) 18.901 1.115 ( 12.879 12.879 4.297) 18.713 2.183 ( 9.162 9.162 -8.123) 15.292 2.253 ( 8.346 8.346 1.271) 11.872 2.330 ( 12.454 12.454 2.625) 17.807 2.463 ( 5.661 5.661 3.254) 8.642 2.563 ( 4.611 4.611 -1.059) 6.607 2.841 ( 1.396 1.396 0.374) 2.009 3.160 ( 4.510 4.510 -4.165) 7.617 3.721 ( 12.087 12.087 0.425) 17.098 3.982 ( 6.078 6.078 -1.265) 8.688 5.113 ( -8.852 -8.852 2.706) 12.808 8.398 ( -1.656 -1.656 1.583) 2.827 8.519 ( -9.794 -9.794 0.965) 13.884 9.190 ( -8.278 -8.278 1.320) 11.781 10.417 ( 14.295 14.295 3.206) 20.469 12.153 ( 17.965 17.965 -10.364) 27.439 12.762 ( -1.250 -1.250 13.486) 13.601 12.822 ( -12.518 -12.518 -2.243) 17.844 13.411 ( -16.064 -16.064 0.408) 22.722 13.647 ( -10.410 -10.410 0.912) 14.750 14.888 ( 17.125 17.125 6.124) 24.981 15.766 ( -7.994 -7.994 -1.594) 11.417 16.597 ( 8.681 8.681 -17.268) 21.188 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 17.364 11.181 0.004) 20.652 1.471 ( 20.307 3.655 2.678) 20.806 2.324 ( 5.377 11.105 -6.942) 14.157 2.353 ( 2.806 3.301 1.443) 4.567 2.511 ( 4.086 10.717 3.309) 11.937 2.612 ( 9.943 3.403 1.178) 10.575 2.742 ( 11.124 1.949 -0.380) 11.300 2.847 ( 0.519 -1.188 1.262) 1.809 3.245 ( 2.402 10.778 -5.026) 12.132 3.919 ( 9.577 16.498 -0.511) 19.083 4.222 ( 15.969 1.559 -0.929) 16.072 4.920 ( -9.584 -4.668 2.488) 10.947 8.463 ( 3.692 -26.316 1.625) 26.623 8.549 ( 15.049 -22.240 1.200) 26.880 8.962 ( -13.934 -9.863 1.008) 17.101 10.620 ( 6.713 -2.139 2.471) 7.466 12.405 ( 6.202 14.178 0.281) 15.478 12.530 ( -13.168 -14.100 -0.125) 19.293 12.829 ( 4.514 4.408 -1.657) 6.523 13.077 ( -16.927 -21.966 0.892) 27.745 13.468 ( -7.179 -11.896 0.893) 13.923 15.220 ( 15.642 20.612 5.795) 26.516 15.583 ( -9.853 -4.927 -0.124) 11.017 16.681 ( 0.293 16.241 -11.514) 19.910 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 18.976 9.464 -0.079) 21.205 1.859 ( 17.319 2.498 1.077) 17.532 2.374 ( 0.791 2.729 -0.190) 2.847 2.424 ( 3.546 8.586 -3.875) 10.065 2.582 ( 3.624 13.731 3.393) 14.601 2.769 ( 4.536 0.834 0.108) 4.613 2.839 ( 2.798 1.818 -1.361) 3.604 2.976 ( 7.501 -0.020 0.984) 7.565 3.243 ( -2.035 10.590 -2.426) 11.053 4.144 ( 12.466 15.067 -2.060) 19.663 4.543 ( 15.084 1.498 -0.656) 15.173 4.770 ( -4.515 -3.749 1.951) 6.184 8.498 ( -10.488 -5.695 2.064) 12.112 8.783 ( 7.525 -42.775 -0.781) 43.439 8.955 ( 23.113 -34.623 0.985) 41.641 10.702 ( 1.473 -16.964 0.340) 17.031 12.238 ( -13.307 -27.526 -1.618) 30.617 12.450 ( -5.923 6.679 2.504) 9.271 12.763 ( -9.305 -13.369 0.674) 16.302 12.874 ( -4.300 2.968 -1.298) 5.384 13.403 ( 1.556 -9.593 -0.274) 9.722 15.388 ( -8.845 0.079 0.040) 8.846 15.502 ( 11.905 22.383 5.626) 25.969 16.638 ( -3.869 21.439 -6.913) 22.856 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 17.700 8.321 0.479) 19.564 2.138 ( 10.399 4.101 -0.249) 11.181 2.385 ( 0.452 1.884 -0.056) 1.939 2.478 ( 1.954 7.365 -2.032) 7.886 2.651 ( 2.936 16.483 1.065) 16.776 2.819 ( 1.823 3.652 -0.465) 4.108 2.905 ( 2.414 2.114 -1.744) 3.652 3.038 ( -0.948 2.901 0.323) 3.069 3.190 ( -2.896 7.382 0.410) 7.940 4.382 ( 10.474 12.197 -3.181) 16.388 4.749 ( 1.890 -4.947 1.700) 5.562 4.800 ( 10.220 1.574 -0.429) 10.350 8.187 ( -15.389 -1.463 -1.791) 15.562 9.105 ( 19.778 -50.262 0.481) 54.015 9.440 ( 23.648 -38.592 0.632) 45.266 10.668 ( -5.171 -31.883 -0.956) 32.314 11.980 ( -12.364 -41.181 -0.878) 43.006 12.213 ( -13.494 -19.369 0.957) 23.625 12.693 ( -1.671 9.978 0.803) 10.148 12.725 ( -7.442 4.446 0.908) 8.716 13.486 ( 4.897 -8.951 -0.876) 10.240 15.234 ( -6.078 5.753 -0.417) 8.379 15.698 ( 7.455 23.611 5.710) 25.409 16.553 ( -4.034 24.536 -4.180) 25.214 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 3.221 4.734 -1.425) 5.900 2.353 ( 6.361 6.548 1.140) 9.200 2.408 ( 3.941 3.272 0.318) 5.132 2.505 ( 0.716 6.634 -0.297) 6.679 2.691 ( 0.997 17.658 -1.200) 17.727 2.831 ( -1.427 8.719 -2.108) 9.083 2.934 ( 1.550 1.905 -1.254) 2.758 2.985 ( -3.038 3.703 1.009) 4.895 3.143 ( -1.349 4.942 1.359) 5.300 4.532 ( 4.019 10.240 -3.898) 11.671 4.800 ( 1.961 -5.621 1.862) 6.238 4.940 ( 3.587 1.627 -0.263) 3.947 7.961 ( -6.165 -2.070 -4.043) 7.658 9.462 ( 12.492 -43.576 0.185) 45.332 9.817 ( 11.486 -36.640 0.528) 38.402 10.522 ( -6.942 -49.040 -0.853) 49.536 11.772 ( -6.762 -52.343 -0.220) 52.778 12.016 ( -5.240 -23.610 0.714) 24.195 12.573 ( -4.104 1.034 0.896) 4.326 12.709 ( 0.319 20.714 0.902) 20.736 13.558 ( 1.943 -11.247 -0.718) 11.437 15.152 ( -2.048 10.254 -0.757) 10.483 15.797 ( 2.477 23.955 5.770) 24.764 16.493 ( -1.632 25.981 -2.967) 26.201 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 15.265 15.265 0.054) 21.589 1.658 ( 14.168 14.168 2.428) 20.183 2.399 ( 1.516 1.516 0.589) 2.223 2.507 ( 6.410 6.410 -7.556) 11.801 2.654 ( 4.667 4.667 0.311) 6.608 2.785 ( 10.534 10.534 3.534) 15.311 2.793 ( 5.207 5.207 2.245) 7.698 2.830 ( 0.519 0.519 0.863) 1.132 3.418 ( 4.845 4.845 -6.511) 9.453 4.234 ( 13.033 13.033 0.340) 18.434 4.332 ( 11.214 11.214 -0.928) 15.886 4.805 ( -6.483 -6.483 2.319) 9.457 8.040 ( -13.798 -13.798 0.459) 19.519 8.277 ( -4.419 -4.419 1.255) 6.374 8.738 ( -14.039 -14.039 1.257) 19.894 10.505 ( -7.700 -7.700 2.017) 11.075 12.083 ( -24.084 -24.084 -1.874) 34.111 12.600 ( -24.537 -24.537 0.388) 34.702 12.691 ( 11.382 11.382 2.780) 16.334 12.997 ( 6.704 6.704 -2.367) 9.772 13.255 ( -9.137 -9.137 0.973) 12.958 15.480 ( -4.674 -4.674 0.051) 6.610 15.610 ( 17.720 17.720 5.179) 25.590 16.909 ( 6.744 6.744 -8.214) 12.587 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 17.274 13.290 0.206) 21.796 1.982 ( 16.721 9.766 1.491) 19.422 2.417 ( 0.521 1.889 0.189) 1.969 2.589 ( 2.464 7.559 -4.445) 9.109 2.761 ( 5.118 1.606 -0.903) 5.440 2.835 ( 2.225 1.464 -1.211) 2.926 2.890 ( 5.050 8.469 3.890) 10.600 3.030 ( 10.114 7.310 1.918) 12.626 3.439 ( -1.814 7.428 -4.980) 9.125 4.453 ( 10.285 15.130 -0.856) 18.315 4.616 ( 13.996 5.812 -0.302) 15.158 4.685 ( -4.455 -4.357 1.966) 6.534 7.933 ( 2.120 -34.154 -0.027) 34.219 8.356 ( 9.239 -20.780 0.495) 22.747 8.416 ( -14.172 -12.329 1.080) 18.815 10.334 ( -10.080 -17.703 0.634) 20.381 11.605 ( -23.525 -32.577 -1.024) 40.196 12.091 ( -24.956 -29.176 0.358) 38.394 12.874 ( 4.455 10.390 0.828) 11.335 12.956 ( -7.674 3.133 1.018) 8.351 13.202 ( 2.702 -11.031 -0.756) 11.382 15.406 ( -2.419 2.206 -0.321) 3.290 15.920 ( 13.008 18.676 4.740) 23.248 16.973 ( 0.454 12.052 -5.361) 13.198 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 13.358 10.133 -0.242) 16.768 2.285 ( 14.693 10.712 0.829) 18.202 2.427 ( 0.447 2.274 0.002) 2.317 2.624 ( 1.264 7.093 -1.691) 7.400 2.844 ( 3.432 2.639 -1.808) 4.691 2.896 ( 3.137 1.406 -1.650) 3.814 2.978 ( 2.956 5.254 3.243) 6.846 3.167 ( 3.411 13.815 1.216) 14.281 3.380 ( -3.374 9.191 -3.355) 10.349 4.612 ( 2.553 0.522 -0.211) 2.614 4.666 ( 5.865 6.530 0.248) 8.781 4.864 ( 9.826 5.025 -0.036) 11.037 7.906 ( -10.992 -35.283 -1.056) 36.970 8.317 ( 14.306 -19.698 0.338) 24.347 8.704 ( 20.537 -33.056 0.503) 38.919 10.048 ( -19.767 -27.132 -0.505) 33.572 11.149 ( -21.800 -39.718 -0.086) 45.307 11.660 ( -16.729 -32.917 0.617) 36.930 12.696 ( -11.599 -3.530 -0.154) 12.125 13.009 ( 4.019 13.626 1.913) 14.334 13.246 ( 1.360 -15.124 -0.884) 15.211 15.382 ( -0.249 8.724 -0.760) 8.760 16.126 ( 7.655 18.717 4.509) 20.719 16.955 ( -1.657 15.481 -3.559) 15.971 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 3.601 9.442 -1.179) 10.174 2.433 ( 0.200 2.849 -0.242) 2.866 2.561 ( 9.798 10.518 0.888) 14.402 2.641 ( 0.449 6.749 -0.257) 6.769 2.889 ( 0.375 5.269 -2.827) 5.991 2.943 ( 1.525 0.826 -1.246) 2.135 2.990 ( -1.144 0.026 2.773) 3.000 3.194 ( 0.264 21.266 1.084) 21.295 3.325 ( -1.660 10.250 -2.388) 10.655 4.647 ( 1.391 -6.647 0.832) 6.841 4.777 ( 3.243 10.862 -1.117) 11.391 4.999 ( 3.461 4.435 0.022) 5.626 7.701 ( -6.212 -28.025 -1.643) 28.752 8.761 ( 24.216 -23.701 -0.215) 33.885 9.078 ( 12.966 -35.939 0.227) 38.207 9.564 ( -24.963 -42.331 -1.066) 49.155 10.782 ( -12.113 -44.813 0.730) 46.427 11.447 ( -4.879 -33.179 0.889) 33.548 12.520 ( -4.983 -6.150 0.140) 7.917 13.062 ( 1.298 14.358 1.362) 14.481 13.260 ( 0.246 -18.323 -0.883) 18.346 15.384 ( 0.216 12.357 -0.982) 12.398 16.227 ( 2.492 18.567 4.424) 19.249 16.927 ( -0.884 17.100 -2.738) 17.340 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 15.372 15.372 0.616) 21.747 2.227 ( 13.878 13.878 1.354) 19.672 2.450 ( 1.417 1.417 0.167) 2.010 2.711 ( 4.050 4.050 -4.933) 7.559 2.794 ( 2.807 2.807 -0.274) 3.979 2.860 ( 2.060 2.060 -1.610) 3.328 3.014 ( 4.676 4.676 3.023) 7.271 3.256 ( 12.505 12.505 2.283) 17.831 3.523 ( 1.413 1.413 -4.498) 4.921 4.578 ( -4.851 -4.851 1.537) 7.030 4.723 ( 11.010 11.010 0.097) 15.570 4.793 ( 10.486 10.486 -0.561) 14.840 7.403 ( -18.799 -18.799 -0.410) 26.589 8.095 ( -3.879 -3.879 0.561) 5.514 8.152 ( -13.301 -13.301 0.214) 18.811 10.021 ( -14.631 -14.631 1.091) 20.720 10.980 ( -29.569 -29.569 -0.171) 41.817 11.471 ( -31.267 -31.267 -0.046) 44.218 12.884 ( -9.928 -9.928 0.319) 14.045 12.957 ( -7.032 -7.032 -2.138) 10.171 13.114 ( 7.241 7.241 2.782) 10.611 15.475 ( 4.374 4.374 -0.791) 6.236 16.237 ( 12.941 12.941 3.942) 18.721 17.133 ( 4.536 4.536 -3.865) 7.490 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 2.942 3.654 0.420) 4.710 2.490 ( 10.138 11.128 0.614) 15.066 2.536 ( 14.105 13.079 0.528) 19.243 2.753 ( 0.997 5.668 -2.025) 6.101 2.870 ( 3.833 0.386 -1.594) 4.169 2.914 ( 3.020 1.660 -1.472) 3.747 3.081 ( 1.485 5.588 2.261) 6.208 3.480 ( 8.893 14.933 1.307) 17.429 3.522 ( -0.646 5.146 -3.163) 6.074 4.499 ( -2.446 -6.294 1.244) 6.866 4.904 ( 7.309 11.489 -0.348) 13.621 4.994 ( 8.491 7.496 -0.173) 11.328 7.124 ( -11.144 -36.371 -0.133) 38.040 8.016 ( 3.290 -14.346 -0.786) 14.739 8.182 ( 11.065 -18.181 0.196) 21.284 9.654 ( -24.638 -12.657 0.918) 27.714 10.433 ( -24.823 -31.384 0.637) 40.019 10.934 ( -19.893 -38.774 0.331) 43.580 12.587 ( -15.373 -6.734 -0.390) 16.787 12.880 ( -2.876 -20.576 -1.024) 20.801 13.233 ( 4.340 8.464 2.055) 9.731 15.564 ( 4.073 8.963 -1.182) 9.916 16.438 ( 7.310 12.477 3.392) 14.853 17.180 ( 0.760 7.493 -2.821) 8.042 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 0.405 2.392 0.207) 2.434 2.639 ( 3.736 12.023 -0.398) 12.597 2.764 ( 0.668 5.758 -0.264) 5.802 2.793 ( 8.896 11.957 0.582) 14.915 2.927 ( 1.513 -0.433 -1.995) 2.541 2.965 ( 1.633 1.593 -1.092) 2.529 3.063 ( -2.765 6.756 2.171) 7.616 3.499 ( -0.678 7.170 -2.728) 7.701 3.605 ( 2.870 18.676 0.982) 18.921 4.483 ( 0.242 -8.751 0.961) 8.807 5.008 ( 2.817 11.107 -0.505) 11.469 5.111 ( 3.045 6.448 0.006) 7.130 6.945 ( -5.421 -41.817 0.134) 42.167 8.312 ( 23.340 -25.113 -1.539) 34.319 8.430 ( 9.762 -27.912 -0.254) 29.570 9.049 ( -31.755 -8.198 0.226) 32.797 10.034 ( -12.639 -29.263 1.394) 31.906 10.700 ( -4.806 -40.974 1.243) 41.274 12.351 ( -6.743 -9.973 -0.372) 12.044 12.838 ( -1.128 -23.298 -0.966) 23.345 13.289 ( 1.359 8.569 1.712) 8.843 15.623 ( 1.612 11.055 -1.384) 11.258 16.533 ( 2.327 12.118 3.122) 12.728 17.183 ( -0.101 8.989 -2.315) 9.283 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 1.528 1.528 0.664) 2.260 2.723 ( 10.258 10.258 0.478) 14.515 2.805 ( 12.632 12.632 0.441) 17.870 2.839 ( 2.406 2.406 -2.327) 4.122 2.885 ( 2.123 2.123 0.095) 3.004 2.960 ( 2.504 2.504 -1.290) 3.769 3.184 ( 3.828 3.828 2.186) 5.839 3.587 ( 2.025 2.025 -3.058) 4.190 3.751 ( 11.672 11.672 1.015) 16.538 4.385 ( -4.813 -4.813 0.918) 6.869 5.096 ( 7.553 7.553 -0.118) 10.682 5.142 ( 6.691 6.691 -0.212) 9.464 6.515 ( -24.256 -24.256 0.443) 34.305 7.818 ( -2.766 -2.766 -1.958) 4.374 7.977 ( -3.249 -3.249 -0.244) 4.601 9.438 ( -13.406 -13.406 2.467) 19.119 9.909 ( -20.633 -20.633 1.183) 29.203 10.195 ( -30.894 -30.894 0.258) 43.691 12.443 ( -11.852 -11.852 -0.388) 16.766 12.470 ( -14.091 -14.091 -1.114) 19.960 13.359 ( 4.386 4.386 1.967) 6.507 15.721 ( 6.441 6.441 -1.567) 9.242 16.630 ( 6.831 6.831 2.552) 9.992 17.276 ( 2.665 2.665 -2.236) 4.382 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 0.555 1.728 0.737) 1.959 2.857 ( 0.250 3.695 -0.234) 3.711 2.866 ( 3.543 9.801 0.045) 10.422 2.914 ( 1.346 -0.305 -1.431) 1.988 3.002 ( 1.412 1.982 -0.761) 2.550 3.039 ( 8.037 11.487 0.937) 14.051 3.209 ( -1.287 6.994 2.586) 7.567 3.611 ( 0.552 4.172 -2.837) 5.075 3.927 ( 4.977 13.199 0.403) 14.112 4.318 ( -1.722 -7.277 0.444) 7.491 5.201 ( 2.823 7.917 -0.142) 8.407 5.238 ( 2.529 5.691 -0.083) 6.228 6.173 ( -9.140 -33.232 0.884) 34.477 7.920 ( 9.383 -10.718 -2.961) 14.549 7.982 ( 1.584 -16.676 -0.814) 16.771 9.027 ( -20.772 2.039 2.209) 20.988 9.624 ( -7.480 -12.203 1.678) 14.411 9.854 ( -5.450 -41.829 1.683) 42.216 12.154 ( -8.703 -8.967 -0.631) 12.512 12.368 ( -2.418 -22.319 -0.860) 22.466 13.415 ( 1.330 4.312 1.898) 4.895 15.811 ( 2.314 7.421 -1.791) 7.977 16.718 ( 2.135 6.523 2.109) 7.180 17.305 ( 0.545 3.688 -1.929) 4.197 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 0.626 0.626 1.047) 1.371 2.905 ( 0.853 0.853 -0.125) 1.213 2.911 ( 0.306 0.306 0.093) 0.443 3.006 ( 3.636 3.636 -0.203) 5.146 3.033 ( 0.964 0.964 -0.445) 1.434 3.227 ( 6.148 6.148 1.252) 8.784 3.305 ( 2.025 2.025 2.656) 3.906 3.667 ( 1.451 1.451 -2.775) 3.451 4.119 ( 5.572 5.572 -0.225) 7.884 4.211 ( -3.170 -3.170 -0.146) 4.486 5.313 ( 2.987 2.987 -0.074) 4.224 5.321 ( 2.238 2.238 -0.050) 3.165 5.692 ( -13.127 -13.127 1.184) 18.602 7.760 ( -5.490 -5.490 -1.283) 7.869 7.893 ( 4.564 4.564 -4.306) 7.759 9.038 ( -5.603 -5.603 3.393) 8.620 9.166 ( -17.171 -17.171 2.387) 24.401 9.506 ( -1.794 -1.794 1.875) 3.155 12.019 ( -6.638 -6.638 -0.739) 9.417 12.025 ( -7.018 -7.018 -0.665) 9.948 13.470 ( 1.285 1.285 1.970) 2.680 15.912 ( 2.593 2.593 -2.039) 4.196 16.802 ( 2.019 2.019 1.560) 3.254 17.348 ( 0.903 0.903 -1.712) 2.136 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 0.000 0.000 12.413) 12.413 0.603 ( 0.000 0.000 12.413) 12.413 1.007 ( 0.000 0.000 19.808) 19.808 1.582 ( -0.000 0.000 -7.547) 7.547 1.582 ( 0.000 0.000 -7.547) 7.547 2.289 ( 0.000 0.000 1.321) 1.321 2.289 ( 0.000 0.000 1.321) 1.321 2.908 ( -0.000 0.000 -13.530) 13.530 3.164 ( 0.000 0.000 0.191) 0.191 3.164 ( -0.000 -0.000 0.191) 0.191 3.995 ( 0.000 0.000 5.447) 5.447 5.759 ( 0.000 0.000 -0.107) 0.107 8.440 ( 0.000 0.000 0.849) 0.849 8.440 ( 0.000 0.000 0.849) 0.849 8.884 ( 0.000 0.000 -0.993) 0.993 8.884 ( 0.000 0.000 -0.993) 0.993 9.482 ( 0.000 0.000 0.421) 0.421 13.201 ( 0.000 0.000 -0.199) 0.199 14.040 ( -0.000 0.000 -0.390) 0.390 14.040 ( 0.000 0.000 -0.390) 0.390 14.180 ( 0.000 0.000 0.491) 0.491 14.180 ( 0.000 0.000 0.491) 0.491 15.522 ( 0.000 0.000 3.885) 3.885 16.311 ( -0.000 -0.000 -0.667) 0.667 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 2.471 0.000 14.933) 15.136 0.850 ( 20.188 0.000 8.531) 21.916 1.106 ( 21.744 0.000 2.619) 21.901 1.636 ( 5.108 0.000 -7.021) 8.682 1.800 ( 18.297 0.000 -1.909) 18.396 2.297 ( 0.715 0.000 1.245) 1.436 2.382 ( 6.619 0.000 3.580) 7.525 2.759 ( -7.297 0.000 -8.114) 10.913 3.155 ( -0.905 0.000 0.170) 0.921 3.260 ( 6.738 0.000 -0.780) 6.783 3.867 ( -5.006 0.000 4.037) 6.431 5.623 ( -11.910 0.000 1.228) 11.973 8.568 ( 12.590 0.000 0.813) 12.616 9.015 ( 12.893 0.000 -0.938) 12.927 9.086 ( 17.240 0.000 0.694) 17.254 9.464 ( -0.991 0.000 0.548) 1.132 9.619 ( 82.692 0.000 -22.138) 85.604 13.165 ( -3.309 0.000 -0.485) 3.344 13.876 ( -19.028 0.000 8.119) 20.688 14.001 ( -3.924 0.000 -0.324) 3.938 14.154 ( -2.658 0.000 0.425) 2.692 14.309 ( 11.845 0.000 9.781) 15.361 15.382 ( -7.358 0.000 -14.256) 16.043 16.254 ( -5.472 0.000 -0.655) 5.511 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 8.844 0.000 5.438) 10.382 1.277 ( 20.930 0.000 5.141) 21.553 1.666 ( 28.366 0.000 -2.734) 28.498 1.767 ( 7.525 0.000 -5.740) 9.465 2.209 ( 20.348 0.000 3.203) 20.599 2.316 ( 1.114 0.000 1.021) 1.511 2.465 ( 2.779 0.000 1.454) 3.137 2.760 ( 6.100 0.000 -3.242) 6.908 3.129 ( -1.696 0.000 0.116) 1.700 3.368 ( 3.567 0.000 0.310) 3.580 3.912 ( 9.383 0.000 -1.171) 9.455 5.341 ( -15.094 0.000 2.038) 15.231 8.925 ( 22.522 0.000 0.715) 22.533 9.244 ( -6.357 0.000 3.936) 7.477 9.384 ( 23.474 0.000 -0.784) 23.487 9.653 ( 21.944 0.000 0.475) 21.950 10.979 ( 51.244 0.000 -17.246) 54.068 13.080 ( -5.910 0.000 0.894) 5.978 13.326 ( -30.935 0.000 13.700) 33.833 13.882 ( -7.936 0.000 -0.126) 7.937 14.075 ( -5.137 0.000 0.226) 5.142 14.553 ( 11.513 0.000 15.143) 19.023 15.387 ( 5.939 0.000 -27.577) 28.209 16.100 ( -9.726 0.000 -2.153) 9.962 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 17.411 0.000 0.649) 17.424 1.655 ( 16.639 0.000 3.299) 16.963 1.920 ( 7.365 0.000 -4.156) 8.457 2.136 ( 17.023 0.000 -3.653) 17.410 2.338 ( 1.051 0.000 0.665) 1.243 2.446 ( 3.989 0.000 3.659) 5.413 2.629 ( 10.768 0.000 -2.195) 10.990 2.939 ( 11.968 0.000 2.495) 12.225 3.089 ( -2.254 0.000 0.048) 2.255 3.459 ( 7.538 0.000 -1.381) 7.664 4.184 ( 16.096 0.000 -2.305) 16.260 5.059 ( -12.247 0.000 2.210) 12.444 8.990 ( -17.816 0.000 4.163) 18.296 9.437 ( 27.725 0.000 0.577) 27.731 9.928 ( 30.219 0.000 -0.558) 30.225 10.105 ( 21.191 0.000 1.118) 21.221 11.749 ( 27.896 0.000 -5.735) 28.479 12.658 ( -27.213 0.000 9.291) 28.756 13.073 ( -0.505 0.000 -3.630) 3.665 13.683 ( -12.049 0.000 0.166) 12.050 13.951 ( -7.216 0.000 -0.082) 7.216 14.775 ( 10.865 0.000 11.999) 16.187 15.485 ( 1.331 0.000 -13.876) 13.940 15.882 ( -11.253 0.000 -6.257) 12.875 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 20.421 0.000 -0.312) 20.423 1.939 ( 11.792 0.000 1.997) 11.960 2.053 ( 5.905 0.000 -2.472) 6.402 2.326 ( 3.403 0.000 -0.302) 3.417 2.355 ( 0.586 0.000 0.221) 0.626 2.516 ( 3.173 0.000 -2.802) 4.233 2.743 ( 1.784 0.000 -0.762) 1.940 3.041 ( -2.429 0.000 -0.010) 2.429 3.182 ( 9.559 0.000 5.258) 10.910 3.693 ( 14.801 0.000 -3.988) 15.328 4.505 ( 15.134 0.000 -1.867) 15.249 4.888 ( -4.182 0.000 1.756) 4.536 8.563 ( -23.804 0.000 1.681) 23.864 9.995 ( 27.178 0.000 0.442) 27.182 10.475 ( 15.789 0.000 0.575) 15.800 10.564 ( 32.699 0.000 -0.311) 32.701 12.086 ( -1.366 0.000 5.368) 5.540 12.267 ( -3.762 0.000 -2.618) 4.583 13.144 ( 7.605 0.000 -3.848) 8.523 13.401 ( -16.132 0.000 0.474) 16.138 13.793 ( -8.390 0.000 -0.429) 8.401 14.983 ( 9.654 0.000 10.318) 14.131 15.385 ( -10.897 0.000 -1.105) 10.953 15.699 ( -6.590 0.000 -10.295) 12.224 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 19.998 0.000 0.292) 20.000 2.127 ( 6.746 0.000 0.504) 6.765 2.155 ( 4.491 0.000 -0.520) 4.521 2.349 ( 0.053 0.000 0.052) 0.074 2.360 ( -0.109 0.000 -0.174) 0.205 2.555 ( 0.767 0.000 -2.965) 3.062 2.729 ( -3.119 0.000 -1.635) 3.522 2.995 ( -2.009 0.000 -0.046) 2.010 3.279 ( 0.804 0.000 5.638) 5.695 3.983 ( 12.747 0.000 -5.883) 14.039 4.764 ( 10.380 0.000 -1.204) 10.450 4.886 ( 2.903 0.000 1.233) 3.154 8.101 ( -20.628 0.000 -2.599) 20.792 10.482 ( 20.530 0.000 0.353) 20.533 10.735 ( 10.212 0.000 0.227) 10.214 11.207 ( 30.846 0.000 -0.128) 30.847 11.876 ( -10.146 0.000 0.596) 10.163 12.357 ( 4.156 0.000 0.803) 4.233 13.043 ( -19.402 0.000 0.748) 19.416 13.347 ( 11.272 0.000 -2.412) 11.527 13.629 ( -7.532 0.000 -0.737) 7.568 15.125 ( -10.996 0.000 1.463) 11.093 15.147 ( 4.116 0.000 8.719) 9.642 15.592 ( -4.450 0.000 -7.347) 8.590 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 1.451 0.000 0.210) 1.466 2.241 ( 2.824 0.000 -0.176) 2.829 2.268 ( 12.987 0.000 2.969) 13.322 2.352 ( -0.503 0.000 -0.170) 0.531 2.354 ( 1.507 0.000 -0.640) 1.637 2.550 ( -1.847 0.000 -1.041) 2.120 2.622 ( -6.145 0.000 -4.968) 7.902 2.966 ( -0.814 0.000 -0.061) 0.816 3.265 ( -0.978 0.000 5.003) 5.097 4.164 ( 4.791 0.000 -6.710) 8.245 4.907 ( 3.719 0.000 -0.776) 3.799 4.947 ( 2.041 0.000 0.777) 2.184 7.801 ( -8.134 0.000 -5.597) 9.874 10.775 ( 7.861 0.000 0.325) 7.868 10.877 ( 3.736 0.000 0.438) 3.762 11.736 ( -3.613 0.000 -1.893) 4.078 11.741 ( 19.400 0.000 -0.193) 19.401 12.407 ( 1.085 0.000 2.222) 2.472 12.666 ( -15.329 0.000 1.069) 15.366 13.515 ( -3.237 0.000 -0.930) 3.368 13.532 ( 5.640 0.000 -0.858) 5.705 14.924 ( -6.015 0.000 -0.740) 6.060 15.222 ( 1.681 0.000 9.924) 10.065 15.530 ( -1.537 0.000 -5.055) 5.283 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -0.003 -0.003 10.153) 10.153 0.803 ( 8.622 8.622 9.073) 15.198 1.454 ( 24.852 24.852 0.383) 35.148 1.711 ( 6.128 6.128 -7.720) 11.607 1.933 ( 12.848 12.848 0.577) 18.180 2.338 ( 2.585 2.585 1.390) 3.911 2.421 ( 3.297 3.297 4.085) 6.199 2.716 ( -1.138 -1.138 -6.795) 6.983 3.162 ( -1.895 -1.895 -0.933) 2.837 3.323 ( 7.605 7.605 0.295) 10.759 3.841 ( -0.833 -0.833 2.015) 2.334 5.529 ( -8.886 -8.886 1.625) 12.671 8.451 ( 0.334 0.334 1.405) 1.482 8.804 ( -4.177 -4.177 -0.480) 5.926 9.430 ( -2.867 -2.867 0.936) 4.161 9.539 ( 26.685 26.685 1.061) 37.753 10.409 ( 55.444 55.444 -21.965) 81.428 13.114 ( -4.689 -4.689 -0.923) 6.695 13.726 ( -18.304 -18.304 14.886) 29.860 13.887 ( -7.684 -7.684 -0.137) 10.867 14.031 ( -7.135 -7.135 0.528) 10.104 14.497 ( 12.638 12.638 14.795) 23.202 15.426 ( 5.774 5.774 -26.808) 28.024 16.209 ( -4.188 -4.188 -1.351) 6.074 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 10.043 4.447 3.740) 11.603 1.143 ( 21.093 -4.809 5.380) 22.293 1.852 ( 7.870 7.862 -6.620) 12.945 1.946 ( 22.306 19.378 -0.913) 29.562 2.252 ( 16.745 4.382 3.173) 17.598 2.385 ( 2.426 5.908 1.179) 6.494 2.472 ( 2.937 0.927 0.050) 3.080 2.781 ( 6.486 2.518 -1.814) 7.190 3.104 ( -3.103 -2.156 -0.979) 3.904 3.481 ( 6.402 10.478 0.348) 12.284 3.912 ( 9.235 0.295 -1.144) 9.310 5.298 ( -13.326 -4.419 2.157) 14.204 8.652 ( 17.979 -18.309 1.266) 25.692 8.866 ( 8.856 -22.656 0.773) 24.338 9.327 ( -6.876 -3.273 1.335) 7.731 10.076 ( 25.513 24.783 1.868) 35.618 11.383 ( 39.701 31.646 -12.864) 52.374 12.995 ( -7.334 -8.142 -0.380) 10.965 13.222 ( -27.142 -10.023 13.319) 31.852 13.720 ( -9.738 -13.565 0.447) 16.704 13.896 ( -6.810 -12.685 0.440) 14.404 14.743 ( 11.939 14.587 14.355) 23.693 15.583 ( 6.978 13.777 -23.499) 28.120 16.104 ( -5.595 1.824 -6.020) 8.418 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 17.461 5.040 0.397) 18.178 1.558 ( 19.276 -5.616 2.893) 20.284 2.009 ( 7.629 8.137 -4.824) 12.152 2.276 ( 9.216 9.109 0.710) 12.978 2.410 ( 1.162 5.358 1.914) 5.807 2.505 ( 8.265 7.435 0.262) 11.120 2.634 ( 10.368 0.851 -2.761) 10.763 2.929 ( 7.912 -1.248 3.317) 8.670 3.064 ( 0.168 -0.449 -2.283) 2.333 3.603 ( 7.648 12.690 -0.848) 14.840 4.184 ( 16.206 0.146 -1.840) 16.311 5.036 ( -11.790 -2.250 2.217) 12.206 8.933 ( -10.602 -8.348 4.182) 14.128 9.107 ( 26.081 -27.210 0.810) 37.700 9.320 ( 13.489 -31.293 -0.759) 34.085 10.532 ( 20.036 16.436 1.356) 25.950 12.002 ( 22.506 20.755 -3.300) 30.792 12.663 ( -21.109 0.632 7.207) 22.314 12.941 ( -3.190 -12.622 -4.180) 13.673 13.490 ( -13.258 -16.717 0.625) 21.345 13.752 ( -7.533 -14.664 0.314) 16.488 14.981 ( 11.849 17.212 10.711) 23.482 15.602 ( -5.828 3.921 -4.941) 8.587 16.023 ( -2.264 16.579 -13.459) 21.474 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 20.207 4.658 -0.238) 20.738 1.891 ( 13.800 -2.995 1.330) 14.184 2.149 ( 6.297 8.586 -3.018) 11.067 2.358 ( 0.937 2.186 0.890) 2.539 2.424 ( 0.502 7.100 1.741) 7.328 2.639 ( 4.208 10.509 -3.621) 11.885 2.751 ( 2.378 0.763 -0.485) 2.544 3.001 ( -0.307 -2.672 -0.468) 2.730 3.173 ( 7.625 -0.782 3.401) 8.386 3.819 ( 13.301 11.518 -3.021) 17.852 4.507 ( 15.230 0.350 -1.467) 15.305 4.866 ( -4.453 -2.096 1.739) 5.220 8.566 ( -22.432 0.032 1.683) 22.495 9.652 ( 27.358 -30.434 0.594) 40.927 9.709 ( 21.533 -45.736 0.135) 50.552 10.885 ( 15.601 2.759 0.004) 15.843 12.238 ( -2.604 13.604 5.404) 14.867 12.391 ( -1.432 8.744 -2.224) 9.135 12.946 ( 2.382 -17.900 -4.326) 18.568 13.192 ( -16.381 -18.225 0.692) 24.515 13.615 ( -5.147 -12.173 -0.054) 13.216 15.207 ( 10.355 19.059 9.276) 23.591 15.402 ( -12.446 0.046 0.087) 12.446 15.979 ( -2.866 24.185 -10.625) 26.571 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 19.694 4.109 0.410) 20.123 2.108 ( 7.885 -1.294 0.039) 7.991 2.258 ( 4.636 9.443 -1.475) 10.623 2.359 ( -0.254 0.965 -0.046) 0.999 2.425 ( -0.492 7.609 1.019) 7.693 2.683 ( 0.792 9.979 -2.167) 10.242 2.757 ( -1.825 3.130 -1.745) 4.021 2.978 ( -1.550 -0.962 -0.842) 2.009 3.254 ( 0.531 -2.434 4.644) 5.270 4.082 ( 11.696 9.312 -4.716) 15.677 4.768 ( 10.430 0.467 -0.945) 10.483 4.858 ( 2.626 -2.776 1.222) 4.012 8.124 ( -19.895 2.000 -2.367) 20.135 10.104 ( 16.967 -46.031 0.454) 49.061 10.160 ( 22.049 -29.368 0.452) 36.727 11.164 ( 12.179 -15.978 -0.964) 20.114 12.134 ( -2.662 20.791 1.429) 21.009 12.434 ( 2.356 1.755 0.449) 2.972 12.836 ( -17.837 -17.115 1.086) 24.744 12.945 ( -4.992 -29.852 -1.981) 30.331 13.596 ( 3.403 -3.930 -0.829) 5.264 15.151 ( -11.476 2.324 -0.036) 11.709 15.384 ( 6.787 20.234 9.120) 23.209 15.911 ( -3.507 26.410 -6.919) 27.526 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 2.418 -1.117 -0.907) 2.814 2.295 ( 11.013 3.324 2.699) 11.816 2.337 ( 3.055 11.289 -0.305) 11.699 2.364 ( 2.160 1.139 -0.708) 2.542 2.405 ( -0.966 6.079 0.382) 6.167 2.640 ( -6.374 5.395 -1.946) 8.575 2.716 ( -0.362 10.612 -3.053) 11.048 2.952 ( -0.821 -1.125 -0.679) 1.549 3.238 ( -0.997 -2.680 4.294) 5.159 4.249 ( 4.463 8.111 -5.463) 10.749 4.910 ( 3.602 0.013 -0.322) 3.617 4.917 ( 2.154 -2.559 0.554) 3.390 7.834 ( -7.891 2.927 -5.194) 9.890 10.344 ( 6.320 -41.068 0.249) 41.553 10.483 ( 8.963 -26.581 0.456) 28.055 11.346 ( 5.120 -31.821 -1.387) 32.260 12.177 ( 6.654 22.755 0.330) 23.710 12.479 ( -3.254 -2.585 1.572) 4.443 12.493 ( -9.449 -6.214 1.001) 11.353 12.816 ( -5.599 -44.332 -0.805) 44.692 13.683 ( 3.297 -1.741 -0.662) 3.786 14.978 ( -4.887 5.434 -0.730) 7.345 15.474 ( 2.213 21.074 9.375) 23.172 15.857 ( -1.473 27.204 -5.298) 27.754 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 11.476 11.476 1.183) 16.273 1.213 ( 11.544 11.544 5.537) 17.239 2.029 ( 9.033 9.033 -7.694) 14.912 2.286 ( 11.274 11.274 2.140) 16.087 2.385 ( 9.060 9.060 2.781) 13.111 2.508 ( 6.048 6.048 1.605) 8.703 2.533 ( 6.616 6.616 -1.954) 9.559 2.855 ( 3.543 3.543 1.176) 5.147 3.071 ( 0.086 0.086 -4.859) 4.860 3.729 ( 12.104 12.104 0.419) 17.123 3.957 ( 6.115 6.115 -1.181) 8.728 5.164 ( -8.810 -8.810 2.338) 12.677 8.434 ( -1.733 -1.733 2.035) 3.186 8.533 ( -9.434 -9.434 0.354) 13.347 9.218 ( -8.163 -8.163 1.516) 11.644 10.480 ( 14.842 14.842 3.104) 21.217 12.000 ( 27.599 27.599 -5.790) 39.458 12.777 ( -12.935 -12.935 -2.213) 18.426 12.976 ( -12.417 -12.417 8.750) 19.619 13.418 ( -15.901 -15.901 0.302) 22.490 13.666 ( -10.157 -10.157 0.939) 14.395 15.053 ( 15.797 15.797 11.302) 25.037 15.707 ( -2.251 -2.251 -5.576) 6.421 16.245 ( 10.913 10.913 -17.315) 23.195 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 16.790 11.073 0.121) 20.113 1.533 ( 18.335 3.990 3.477) 19.084 2.196 ( 7.644 9.611 -6.190) 13.753 2.383 ( 1.469 2.212 1.466) 3.033 2.566 ( 6.072 8.385 2.645) 10.685 2.634 ( 8.049 5.488 1.054) 9.799 2.727 ( 8.765 7.427 -1.237) 11.555 2.891 ( 2.065 -1.902 3.672) 4.622 3.125 ( 3.930 6.392 -7.438) 10.566 3.911 ( 8.120 17.172 -0.306) 18.998 4.204 ( 16.338 2.385 -0.864) 16.533 4.967 ( -9.987 -4.734 2.204) 11.270 8.491 ( 5.081 -28.418 1.127) 28.891 8.577 ( 14.276 -21.786 1.615) 26.097 8.984 ( -15.238 -8.798 1.102) 17.630 10.670 ( 4.889 -1.610 2.473) 5.710 12.401 ( 4.609 10.421 -0.674) 11.414 12.539 ( -4.037 -11.056 1.070) 11.818 12.795 ( -4.690 4.072 -1.807) 6.469 13.093 ( -16.187 -21.984 0.723) 27.310 13.486 ( -7.602 -11.636 0.895) 13.928 15.361 ( 14.750 19.492 8.680) 25.940 15.580 ( -8.842 -4.113 -0.236) 9.755 16.426 ( 5.942 19.388 -14.086) 24.691 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 19.259 9.740 0.005) 21.582 1.883 ( 15.633 2.952 1.381) 15.969 2.332 ( 5.776 8.550 -3.435) 10.875 2.394 ( 0.094 1.886 0.024) 1.889 2.643 ( 2.538 12.692 3.058) 13.300 2.773 ( 3.713 1.873 0.345) 4.173 2.809 ( 3.075 4.129 -1.697) 5.420 2.996 ( 5.182 2.731 1.048) 5.951 3.186 ( 2.115 3.733 -3.263) 5.391 4.106 ( 11.152 16.282 -1.677) 19.806 4.530 ( 15.313 2.346 -0.602) 15.504 4.807 ( -5.080 -3.789 1.691) 6.559 8.539 ( -15.379 -4.402 1.989) 16.120 8.770 ( 10.220 -44.698 -0.464) 45.854 8.972 ( 22.799 -34.410 0.697) 41.283 10.709 ( -0.535 -16.680 0.369) 16.693 12.206 ( -12.575 -27.562 -1.539) 30.335 12.507 ( -9.883 1.861 3.211) 10.557 12.769 ( -2.689 -3.278 -0.387) 4.258 12.848 ( -5.542 -1.340 -1.138) 5.814 13.399 ( 0.052 -10.036 -0.171) 10.038 15.391 ( -9.389 -0.436 0.207) 9.402 15.631 ( 11.902 21.452 7.468) 25.644 16.480 ( 0.047 23.130 -8.895) 24.782 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 18.326 8.109 0.559) 20.048 2.132 ( 9.257 4.360 -0.371) 10.239 2.383 ( -0.017 1.853 -0.085) 1.855 2.439 ( 3.923 7.844 -1.896) 8.973 2.672 ( 0.390 13.894 1.135) 13.946 2.817 ( 2.015 4.667 0.256) 5.090 2.871 ( 1.734 5.523 -1.782) 6.057 3.031 ( -0.981 7.396 -0.905) 7.516 3.202 ( -0.908 -1.306 0.724) 1.748 4.324 ( 9.695 14.109 -2.650) 17.322 4.778 ( 1.677 -5.043 1.184) 5.445 4.791 ( 10.427 2.165 -0.391) 10.657 8.151 ( -18.441 -0.946 -1.822) 18.554 9.115 ( 19.803 -50.051 0.511) 53.829 9.452 ( 23.516 -38.592 0.577) 45.196 10.649 ( -5.709 -31.692 -0.932) 32.216 11.963 ( -11.576 -40.726 -0.785) 42.346 12.233 ( -13.962 -19.953 0.962) 24.372 12.708 ( -5.163 3.715 0.701) 6.399 12.744 ( -3.325 11.537 0.949) 12.044 13.468 ( 4.940 -9.020 -0.891) 10.323 15.226 ( -6.610 5.439 -0.349) 8.567 15.827 ( 7.540 22.173 7.325) 24.539 16.454 ( -2.059 25.276 -5.870) 26.030 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 2.636 4.664 -1.298) 5.513 2.371 ( 2.185 3.249 0.611) 3.962 2.418 ( 9.495 5.488 0.564) 10.981 2.499 ( 2.163 6.770 -0.274) 7.113 2.661 ( -1.588 12.838 -1.476) 13.019 2.811 ( -2.913 14.843 -0.150) 15.127 2.907 ( 2.626 1.712 -1.526) 3.487 2.989 ( -2.583 9.615 -0.348) 9.962 3.171 ( -1.187 -2.896 1.394) 3.426 4.464 ( 3.769 12.677 -3.028) 13.568 4.827 ( 1.916 -5.803 0.891) 6.176 4.934 ( 3.678 2.026 -0.242) 4.206 7.881 ( -7.373 -0.262 -3.941) 8.364 9.466 ( 12.069 -43.605 0.185) 45.245 9.828 ( 11.412 -36.797 0.484) 38.529 10.504 ( -6.569 -49.021 -0.917) 49.468 11.770 ( -6.293 -51.467 -0.069) 51.850 12.030 ( -5.404 -23.557 0.663) 24.178 12.591 ( -3.765 0.215 0.874) 3.871 12.727 ( -0.101 21.229 0.905) 21.249 13.543 ( 2.067 -11.412 -0.738) 11.621 15.137 ( -2.251 10.139 -0.765) 10.414 15.928 ( 2.526 22.379 7.455) 23.723 16.419 ( -1.050 26.306 -4.673) 26.738 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 15.408 15.408 0.125) 21.791 1.715 ( 13.391 13.391 3.280) 19.220 2.368 ( 7.340 7.340 -6.668) 12.338 2.410 ( 0.891 0.891 0.437) 1.334 2.662 ( 4.381 4.381 0.400) 6.208 2.800 ( 0.264 0.264 -0.517) 0.638 2.835 ( 10.308 10.308 1.816) 14.690 2.913 ( 5.137 5.137 7.213) 10.237 3.261 ( 5.457 5.457 -9.955) 12.596 4.241 ( 12.939 12.939 0.340) 18.302 4.315 ( 11.275 11.275 -0.780) 15.965 4.849 ( -6.795 -6.795 2.027) 9.821 8.047 ( -14.267 -14.267 0.282) 20.178 8.305 ( -4.839 -4.839 1.474) 7.001 8.763 ( -14.318 -14.318 1.229) 20.286 10.546 ( -8.925 -8.925 2.038) 12.786 12.046 ( -23.373 -23.373 -1.841) 33.106 12.607 ( -24.687 -24.687 0.343) 34.915 12.756 ( 11.300 11.300 3.958) 16.464 12.939 ( 6.572 6.572 -3.599) 9.967 13.275 ( -9.351 -9.351 0.958) 13.258 15.483 ( -4.948 -4.948 0.207) 7.000 15.730 ( 16.931 16.931 6.955) 24.933 16.726 ( 10.362 10.362 -10.085) 17.789 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 17.535 13.688 0.394) 22.249 2.016 ( 15.280 10.072 1.900) 18.399 2.420 ( 0.395 1.826 0.133) 1.873 2.496 ( 5.411 6.655 -4.739) 9.799 2.755 ( 4.210 1.232 0.137) 4.389 2.807 ( 1.587 0.184 -1.537) 2.217 2.977 ( 4.820 10.644 4.980) 12.702 3.071 ( 8.425 6.709 2.606) 11.081 3.317 ( 0.470 7.073 -7.701) 10.467 4.438 ( 9.421 16.263 -0.599) 18.804 4.612 ( 14.636 5.927 -0.115) 15.791 4.719 ( -5.260 -4.768 1.515) 7.259 7.931 ( 1.456 -34.901 -0.124) 34.931 8.373 ( 8.663 -20.938 1.231) 22.693 8.431 ( -14.638 -12.445 0.430) 19.218 10.347 ( -11.463 -17.313 0.641) 20.774 11.584 ( -22.591 -31.739 -1.011) 38.971 12.099 ( -24.841 -29.769 0.365) 38.774 12.887 ( -2.972 5.566 0.425) 6.324 12.980 ( 0.819 8.631 1.386) 8.779 13.186 ( 1.474 -11.587 -0.766) 11.706 15.401 ( -2.946 1.731 -0.203) 3.423 16.026 ( 12.528 17.568 5.941) 22.380 16.853 ( 3.004 13.930 -6.660) 15.730 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 11.645 10.374 0.675) 15.610 2.295 ( 15.087 11.317 0.110) 18.860 2.426 ( 0.217 2.438 -0.064) 2.449 2.587 ( 3.594 6.813 -1.977) 7.953 2.820 ( 2.585 2.413 -0.516) 3.573 2.861 ( 3.009 1.034 -1.989) 3.752 3.048 ( 1.975 4.675 4.171) 6.569 3.190 ( 3.118 14.415 1.055) 14.786 3.300 ( -1.696 8.659 -4.946) 10.115 4.609 ( 6.251 10.926 -0.098) 12.588 4.670 ( 1.537 -2.660 0.146) 3.075 4.864 ( 9.930 5.129 -0.030) 11.176 7.884 ( -11.711 -33.608 -1.045) 35.606 8.323 ( 13.547 -21.082 0.329) 25.061 8.714 ( 20.251 -33.278 0.479) 38.958 10.037 ( -20.647 -26.260 -0.509) 33.409 11.147 ( -20.855 -38.910 -0.068) 44.147 11.672 ( -16.370 -33.184 0.636) 37.007 12.694 ( -11.096 -3.776 -0.099) 11.721 13.048 ( 3.147 13.646 1.984) 14.144 13.227 ( 1.466 -15.087 -1.027) 15.192 15.367 ( -0.640 8.306 -0.724) 8.362 16.227 ( 7.488 17.305 5.536) 19.651 16.874 ( -0.312 16.438 -4.627) 17.079 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( 2.993 10.155 -0.936) 10.628 2.428 ( -0.005 3.032 -0.272) 3.044 2.578 ( 10.175 9.928 0.842) 14.241 2.636 ( 1.337 6.759 -0.215) 6.893 2.842 ( -0.701 6.510 -1.947) 6.831 2.914 ( 1.829 0.791 -1.613) 2.564 3.046 ( -1.486 -1.542 3.090) 3.760 3.214 ( 0.175 21.258 0.915) 21.279 3.270 ( -0.926 10.336 -3.278) 10.882 4.669 ( 1.517 -4.820 1.492) 5.269 4.749 ( 2.997 10.332 -1.792) 10.906 5.000 ( 3.489 4.564 0.033) 5.745 7.667 ( -6.583 -25.417 -1.635) 26.306 8.757 ( 24.031 -24.497 -0.211) 34.317 9.082 ( 12.730 -36.336 0.219) 38.502 9.542 ( -25.332 -42.327 -1.070) 49.340 10.797 ( -11.540 -44.013 0.736) 45.507 11.465 ( -4.734 -32.843 0.906) 33.195 12.523 ( -4.874 -6.792 0.153) 8.362 13.090 ( 1.013 14.763 1.381) 14.862 13.242 ( 0.250 -18.457 -0.915) 18.482 15.364 ( 0.097 12.011 -0.998) 12.053 16.326 ( 2.459 16.962 5.452) 17.985 16.862 ( -0.483 17.699 -3.776) 18.104 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 15.734 15.734 0.724) 22.263 2.260 ( 13.397 13.397 1.988) 19.050 2.453 ( 1.420 1.420 0.121) 2.012 2.611 ( 5.096 5.096 -5.050) 8.800 2.791 ( 2.548 2.548 -0.020) 3.604 2.826 ( 1.947 1.947 -1.889) 3.339 3.090 ( 3.579 3.579 4.939) 7.072 3.297 ( 12.194 12.194 1.752) 17.333 3.417 ( 2.797 2.797 -6.380) 7.507 4.610 ( -5.061 -5.061 1.646) 7.344 4.725 ( 10.871 10.871 0.098) 15.375 4.780 ( 10.631 10.631 -0.739) 15.053 7.395 ( -18.802 -18.802 -0.398) 26.594 8.106 ( -4.250 -4.250 0.560) 6.036 8.156 ( -14.164 -14.164 0.202) 20.032 10.043 ( -14.262 -14.262 1.097) 20.199 10.977 ( -28.727 -28.727 -0.173) 40.626 11.470 ( -31.430 -31.430 -0.043) 44.449 12.890 ( -10.322 -10.322 0.318) 14.600 12.922 ( -6.846 -6.846 -1.502) 9.798 13.162 ( 7.192 7.192 2.137) 10.393 15.459 ( 3.876 3.876 -0.729) 5.529 16.324 ( 12.128 12.128 4.752) 17.798 17.047 ( 5.994 5.994 -4.736) 9.710 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 1.684 3.339 0.474) 3.769 2.504 ( 9.350 11.877 0.900) 15.142 2.549 ( 14.910 13.571 0.617) 20.170 2.704 ( 4.018 4.894 -2.823) 6.932 2.847 ( 2.803 1.171 -0.610) 3.098 2.882 ( 3.377 1.737 -1.827) 4.214 3.136 ( 0.605 5.376 3.365) 6.371 3.441 ( 0.217 5.419 -4.398) 6.983 3.511 ( 8.590 14.850 1.198) 17.197 4.524 ( -2.823 -6.514 1.251) 7.208 4.896 ( 6.993 12.138 -0.409) 14.014 4.991 ( 8.827 7.250 -0.148) 11.424 7.121 ( -10.729 -35.812 -0.139) 37.385 8.001 ( 2.331 -15.432 -0.741) 15.625 8.185 ( 10.653 -18.603 0.156) 21.438 9.672 ( -25.436 -10.814 0.908) 27.654 10.445 ( -24.023 -30.751 0.633) 39.027 10.941 ( -18.921 -39.092 0.353) 43.432 12.579 ( -15.421 -7.005 -0.391) 16.942 12.860 ( -2.763 -20.547 -0.912) 20.752 13.273 ( 3.937 8.481 1.951) 9.552 15.540 ( 3.739 8.513 -1.178) 9.372 16.513 ( 6.856 11.331 4.029) 13.843 17.117 ( 1.598 8.331 -3.486) 9.171 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.320 2.981 0.184) 3.003 2.632 ( 3.063 12.697 -0.234) 13.064 2.759 ( 1.721 5.584 -0.259) 5.849 2.803 ( 8.485 11.915 0.469) 14.635 2.890 ( 1.158 -0.381 -1.662) 2.061 2.942 ( 1.978 2.018 -1.215) 3.076 3.111 ( -2.488 7.523 2.692) 8.368 3.439 ( -0.207 6.807 -3.328) 7.580 3.623 ( 2.564 18.348 0.820) 18.544 4.503 ( 0.090 -9.181 0.970) 9.233 4.998 ( 2.783 11.780 -0.528) 12.116 5.112 ( 3.107 6.334 0.017) 7.056 6.948 ( -5.308 -40.723 0.132) 41.067 8.281 ( 22.403 -26.781 -1.542) 34.950 8.425 ( 9.376 -28.484 -0.259) 29.989 9.054 ( -31.638 -5.932 0.274) 32.191 10.061 ( -12.082 -28.797 1.328) 31.257 10.726 ( -4.231 -40.590 1.284) 40.830 12.344 ( -6.708 -10.366 -0.357) 12.353 12.818 ( -1.170 -23.285 -0.980) 23.335 13.324 ( 1.208 8.847 1.724) 9.094 15.595 ( 1.501 10.603 -1.417) 10.802 16.602 ( 2.187 10.764 3.717) 11.596 17.131 ( 0.161 9.575 -2.915) 10.010 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 1.697 1.697 0.617) 2.478 2.734 ( 9.473 9.473 0.792) 13.421 2.791 ( 4.074 4.074 -2.534) 6.294 2.816 ( 11.344 11.344 0.664) 16.056 2.887 ( 3.690 3.690 0.143) 5.220 2.933 ( 3.030 3.030 -1.468) 4.530 3.237 ( 3.878 3.878 3.299) 6.401 3.515 ( 2.318 2.318 -4.195) 5.324 3.770 ( 10.964 10.964 0.878) 15.530 4.404 ( -5.277 -5.277 0.896) 7.516 5.094 ( 7.516 7.516 -0.093) 10.629 5.138 ( 6.864 6.864 -0.213) 9.710 6.524 ( -23.667 -23.667 0.428) 33.472 7.780 ( -3.849 -3.849 -1.787) 5.730 7.971 ( -3.829 -3.829 -0.401) 5.430 9.488 ( -12.671 -12.671 2.482) 18.090 9.934 ( -20.092 -20.092 1.230) 28.441 10.199 ( -30.313 -30.313 0.208) 42.870 12.435 ( -12.129 -12.129 -0.394) 17.157 12.448 ( -13.876 -13.876 -1.101) 19.655 13.399 ( 4.331 4.331 1.973) 6.435 15.689 ( 6.099 6.099 -1.597) 8.772 16.685 ( 6.109 6.109 2.979) 9.139 17.227 ( 3.194 3.194 -2.676) 5.250 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 0.590 2.181 0.731) 2.375 2.848 ( 2.375 3.861 -0.628) 4.576 2.868 ( 2.643 9.471 0.158) 9.834 2.889 ( 0.486 1.258 -0.912) 1.628 2.988 ( 1.904 2.342 -0.684) 3.095 3.056 ( 7.230 12.047 0.708) 14.068 3.271 ( -0.354 7.362 3.762) 8.276 3.544 ( 0.664 3.920 -4.026) 5.658 3.934 ( 4.638 12.494 0.311) 13.330 4.327 ( -2.085 -7.901 0.431) 8.183 5.199 ( 2.843 8.084 -0.124) 8.571 5.236 ( 2.585 5.678 -0.061) 6.239 6.191 ( -8.879 -32.722 0.891) 33.917 7.861 ( 8.329 -11.944 -2.877) 14.843 7.965 ( 1.201 -17.305 -0.893) 17.369 9.072 ( -20.787 3.684 2.230) 21.228 9.658 ( -7.168 -12.012 1.657) 14.086 9.888 ( -4.288 -41.316 1.689) 41.572 12.141 ( -8.627 -9.137 -0.644) 12.583 12.350 ( -2.484 -22.151 -0.888) 22.308 13.454 ( 1.299 4.451 1.944) 5.027 15.774 ( 2.189 7.056 -1.846) 7.615 16.764 ( 1.893 5.634 2.457) 6.431 17.263 ( 0.719 4.084 -2.279) 4.732 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 0.782 0.782 1.031) 1.512 2.900 ( 1.645 1.645 -0.335) 2.350 2.912 ( 0.524 0.524 0.015) 0.742 3.005 ( 3.334 3.334 0.066) 4.716 3.025 ( 1.272 1.272 -0.294) 1.823 3.252 ( 6.201 6.201 1.149) 8.844 3.372 ( 2.395 2.395 4.374) 5.532 3.598 ( 1.459 1.459 -4.436) 4.893 4.113 ( 5.202 5.202 -0.310) 7.364 4.207 ( -3.671 -3.671 -0.192) 5.195 5.312 ( 3.033 3.033 -0.040) 4.290 5.320 ( 2.260 2.260 -0.030) 3.196 5.717 ( -12.986 -12.986 1.211) 18.405 7.734 ( -5.730 -5.730 -1.305) 8.208 7.806 ( 3.146 3.146 -4.260) 6.160 9.107 ( -5.399 -5.399 3.423) 8.368 9.217 ( -15.626 -15.626 2.632) 22.255 9.541 ( -1.784 -1.784 1.580) 2.977 12.004 ( -6.521 -6.521 -0.780) 9.255 12.011 ( -7.057 -7.057 -0.702) 10.005 13.510 ( 1.323 1.323 2.040) 2.768 15.870 ( 2.456 2.456 -2.109) 4.063 16.836 ( 1.712 1.712 1.803) 3.019 17.311 ( 1.039 1.039 -1.955) 2.445 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -0.000 0.000 0.000) 0.000 0.730 ( 0.000 0.000 0.000) 0.000 1.206 ( -0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.302 ( -0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 5.758 ( -0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.874 ( -0.000 -0.000 0.000) 0.000 8.874 ( 0.000 0.000 0.000) 0.000 9.486 ( -0.000 0.000 0.000) 0.000 13.199 ( -0.000 0.000 0.000) 0.000 14.036 ( 0.000 0.000 0.000) 0.000 14.036 ( -0.000 0.000 0.000) 0.000 14.185 ( 0.000 0.000 0.000) 0.000 14.185 ( 0.000 0.000 0.000) 0.000 15.562 ( -0.000 0.000 0.000) 0.000 16.304 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 17.992 0.000 0.000) 17.992 0.982 ( -11.417 0.000 0.000) 11.417 1.059 ( 26.901 0.000 -0.000) 26.901 1.558 ( 5.626 0.000 0.000) 5.626 1.794 ( 20.792 0.000 0.000) 20.792 2.308 ( 0.644 0.000 0.000) 0.644 2.450 ( 12.302 0.000 0.000) 12.302 2.636 ( -9.077 0.000 0.000) 9.077 3.157 ( -0.926 0.000 0.000) 0.926 3.253 ( 6.995 0.000 0.000) 6.995 3.908 ( -7.366 0.000 0.000) 7.366 5.634 ( -11.298 0.000 0.000) 11.298 8.576 ( 12.553 0.000 0.000) 12.553 9.005 ( 12.950 0.000 0.000) 12.950 9.093 ( 18.929 0.000 0.000) 18.929 9.433 ( 76.295 0.000 0.000) 76.295 9.470 ( -1.085 0.000 0.000) 1.085 13.159 ( -3.536 0.000 0.000) 3.536 13.934 ( -12.347 0.000 0.000) 12.347 13.998 ( -3.861 0.000 0.000) 3.861 14.158 ( -2.721 0.000 0.000) 2.721 14.411 ( 20.885 0.000 0.000) 20.885 15.257 ( -23.869 0.000 0.000) 23.869 16.247 ( -5.602 0.000 0.000) 5.602 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 4.526 0.000 0.000) 4.526 1.336 ( 19.723 0.000 0.000) 19.723 1.630 ( 27.765 0.000 0.000) 27.765 1.703 ( 8.278 0.000 0.000) 8.278 2.239 ( 22.417 0.000 0.000) 22.417 2.325 ( 0.975 0.000 0.000) 0.975 2.509 ( -3.211 0.000 0.000) 3.211 2.703 ( 12.215 0.000 0.000) 12.215 3.130 ( -1.729 0.000 0.000) 1.729 3.370 ( 3.558 0.000 0.000) 3.558 3.901 ( 7.671 0.000 0.000) 7.671 5.361 ( -14.815 0.000 0.000) 14.815 8.933 ( 22.456 0.000 0.000) 22.456 9.283 ( -5.949 0.000 0.000) 5.949 9.376 ( 23.576 0.000 0.000) 23.576 9.658 ( 22.808 0.000 0.000) 22.808 10.821 ( 56.728 0.000 0.000) 56.728 13.079 ( -3.912 0.000 0.000) 3.912 13.455 ( -34.012 0.000 0.000) 34.012 13.881 ( -7.809 0.000 0.000) 7.809 14.078 ( -5.268 0.000 0.000) 5.268 14.898 ( 24.273 0.000 0.000) 24.273 14.924 ( -6.160 0.000 -0.000) 6.160 16.083 ( -10.685 0.000 0.000) 10.685 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 16.202 0.000 0.000) 16.202 1.696 ( 15.920 0.000 0.000) 15.920 1.871 ( 8.165 0.000 0.000) 8.165 2.099 ( 17.846 0.000 0.000) 17.846 2.344 ( 0.856 0.000 0.000) 0.856 2.484 ( -0.165 0.000 0.000) 0.165 2.608 ( 12.266 0.000 0.000) 12.266 2.961 ( 14.584 0.000 0.000) 14.584 3.089 ( -2.288 0.000 0.000) 2.288 3.445 ( 6.238 0.000 0.000) 6.238 4.161 ( 16.113 0.000 0.000) 16.113 5.080 ( -12.336 0.000 0.000) 12.336 9.032 ( -18.262 0.000 0.000) 18.262 9.442 ( 27.650 0.000 0.000) 27.650 9.922 ( 30.347 0.000 0.000) 30.347 10.116 ( 21.054 0.000 0.000) 21.054 11.697 ( 32.565 0.000 0.000) 32.565 12.753 ( -32.615 0.000 0.000) 32.615 13.030 ( -0.179 0.000 0.000) 0.179 13.684 ( -11.888 0.000 0.000) 11.888 13.950 ( -7.390 0.000 0.000) 7.390 14.950 ( 6.410 0.000 0.000) 6.410 15.277 ( 12.366 0.000 0.000) 12.366 15.832 ( -13.880 0.000 0.000) 13.880 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 20.380 0.000 0.000) 20.380 1.968 ( 11.256 0.000 -0.000) 11.256 2.020 ( 6.682 0.000 0.000) 6.682 2.321 ( 4.759 0.000 0.000) 4.759 2.357 ( 0.365 0.000 0.000) 0.365 2.492 ( 1.294 0.000 0.000) 1.294 2.736 ( 1.999 0.000 0.000) 1.999 3.041 ( -2.454 0.000 0.000) 2.454 3.234 ( 10.275 0.000 0.000) 10.275 3.651 ( 13.491 0.000 0.000) 13.491 4.486 ( 15.456 0.000 0.000) 15.456 4.905 ( -4.472 0.000 0.000) 4.472 8.579 ( -25.768 0.000 0.000) 25.768 10.000 ( 27.117 0.000 0.000) 27.117 10.481 ( 15.468 0.000 0.000) 15.468 10.560 ( 32.819 0.000 0.000) 32.819 12.170 ( 15.560 0.000 0.000) 15.560 12.213 ( -21.360 0.000 -0.000) 21.360 13.105 ( 8.014 0.000 0.000) 8.014 13.406 ( -15.980 0.000 0.000) 15.980 13.788 ( -8.566 0.000 0.000) 8.566 15.115 ( 9.016 0.000 0.000) 9.016 15.359 ( -5.637 0.000 0.000) 5.637 15.582 ( -8.426 0.000 -0.000) 8.426 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 20.504 0.000 0.000) 20.504 2.134 ( 4.623 0.000 0.000) 4.623 2.148 ( 6.789 0.000 0.000) 6.789 2.349 ( -0.222 0.000 0.000) 0.222 2.358 ( -0.248 0.000 0.000) 0.248 2.525 ( 1.393 0.000 0.000) 1.393 2.718 ( -3.689 0.000 0.000) 3.689 2.995 ( -2.022 0.000 0.000) 2.022 3.335 ( 0.491 0.000 0.000) 0.491 3.922 ( 12.135 0.000 0.000) 12.135 4.752 ( 10.694 0.000 0.000) 10.694 4.897 ( 2.591 0.000 0.000) 2.591 8.075 ( -22.685 0.000 0.000) 22.685 10.486 ( 20.501 0.000 0.000) 20.501 10.737 ( 10.216 0.000 0.000) 10.216 11.205 ( 30.900 0.000 0.000) 30.900 11.883 ( -12.162 0.000 0.000) 12.162 12.365 ( 5.440 0.000 0.000) 5.440 13.050 ( -19.265 0.000 0.000) 19.265 13.323 ( 12.229 0.000 0.000) 12.229 13.621 ( -7.668 0.000 0.000) 7.668 15.127 ( -13.324 0.000 0.000) 13.324 15.280 ( 6.868 0.000 0.000) 6.868 15.485 ( -3.651 0.000 -0.000) 3.651 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 1.841 0.000 0.000) 1.841 2.239 ( 2.311 0.000 0.000) 2.311 2.296 ( 16.605 0.000 0.000) 16.605 2.344 ( -0.098 0.000 0.000) 0.098 2.350 ( -0.365 0.000 0.000) 0.365 2.541 ( 0.260 0.000 0.000) 0.260 2.582 ( -9.989 0.000 -0.000) 9.989 2.965 ( -0.818 0.000 0.000) 0.818 3.313 ( -1.292 0.000 0.000) 1.292 4.096 ( 4.640 0.000 0.000) 4.640 4.899 ( 3.800 0.000 0.000) 3.800 4.952 ( 1.852 0.000 0.000) 1.852 7.745 ( -8.921 0.000 0.000) 8.921 10.779 ( 7.857 0.000 0.000) 7.857 10.882 ( 3.892 0.000 0.000) 3.892 11.717 ( -4.289 0.000 0.000) 4.289 11.739 ( 19.261 0.000 0.000) 19.261 12.429 ( 1.401 0.000 0.000) 1.401 12.677 ( -15.123 0.000 0.000) 15.123 13.506 ( -3.292 0.000 0.000) 3.292 13.523 ( 6.135 0.000 0.000) 6.135 14.916 ( -6.313 0.000 0.000) 6.313 15.375 ( 2.488 0.000 0.000) 2.488 15.425 ( -1.828 0.000 -0.000) 1.828 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 7.583 7.583 0.000) 10.724 0.902 ( -4.407 -4.407 0.000) 6.232 1.443 ( 24.944 24.944 0.000) 35.276 1.627 ( 6.112 6.112 0.000) 8.644 1.946 ( 13.651 13.651 0.000) 19.306 2.351 ( 2.604 2.604 0.000) 3.683 2.542 ( 9.064 9.064 -0.000) 12.818 2.565 ( -5.200 -5.200 0.000) 7.354 3.152 ( -1.865 -1.865 0.000) 2.638 3.326 ( 7.647 7.647 0.000) 10.815 3.863 ( -2.497 -2.497 0.000) 3.531 5.544 ( -8.559 -8.559 0.000) 12.105 8.466 ( 0.578 0.578 0.000) 0.817 8.799 ( -3.976 -3.976 0.000) 5.623 9.440 ( -2.648 -2.648 0.000) 3.745 9.550 ( 27.363 27.363 0.000) 38.697 10.216 ( 56.933 56.933 0.000) 80.515 13.104 ( -5.023 -5.023 0.000) 7.104 13.845 ( -14.021 -14.021 0.000) 19.829 13.886 ( -7.576 -7.576 0.000) 10.714 14.037 ( -7.084 -7.084 0.000) 10.019 14.723 ( 24.079 24.079 0.000) 34.053 15.105 ( -10.512 -10.512 -0.000) 14.866 16.198 ( -4.856 -4.856 0.000) 6.868 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 7.328 2.833 0.000) 7.857 1.202 ( 19.428 -4.052 0.000) 19.846 1.780 ( 8.685 6.922 0.000) 11.106 1.935 ( 22.711 21.114 0.000) 31.009 2.277 ( 17.823 4.225 0.000) 18.317 2.397 ( 2.421 5.961 0.000) 6.434 2.491 ( -1.587 -1.229 0.000) 2.007 2.752 ( 10.707 4.684 0.000) 11.686 3.093 ( -3.535 -3.273 0.000) 4.818 3.484 ( 6.280 10.506 0.000) 12.240 3.901 ( 8.126 0.261 0.000) 8.130 5.319 ( -13.130 -4.311 0.000) 13.820 8.665 ( 17.759 -17.663 0.000) 25.047 8.872 ( 10.012 -23.274 0.000) 25.336 9.341 ( -7.045 -3.109 0.000) 7.701 10.095 ( 25.613 25.567 0.000) 36.190 11.265 ( 44.481 34.763 0.000) 56.454 12.985 ( -6.183 -8.933 0.000) 10.864 13.348 ( -31.358 -10.702 0.000) 33.134 13.725 ( -9.654 -13.613 0.000) 16.689 13.901 ( -6.875 -12.349 0.000) 14.133 15.007 ( 1.545 7.791 0.000) 7.943 15.218 ( 22.315 24.247 -0.000) 32.953 16.060 ( -8.602 -1.808 0.000) 8.790 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 16.603 4.839 0.000) 17.294 1.591 ( 18.257 -5.542 0.000) 19.079 1.957 ( 8.668 7.649 0.000) 11.561 2.285 ( 10.479 11.861 0.000) 15.827 2.425 ( 1.512 7.626 0.000) 7.775 2.509 ( 3.606 4.266 0.000) 5.585 2.608 ( 11.985 0.119 0.000) 11.986 2.973 ( 12.110 1.202 0.000) 12.169 3.029 ( -2.467 -4.335 -0.000) 4.988 3.595 ( 6.709 13.003 0.000) 14.631 4.165 ( 16.263 0.588 0.000) 16.273 5.058 ( -11.909 -2.243 0.000) 12.118 8.976 ( -10.786 -8.541 0.000) 13.758 9.115 ( 25.971 -26.804 0.000) 37.322 9.312 ( 13.650 -31.675 0.000) 34.491 10.546 ( 19.457 17.037 0.000) 25.862 11.972 ( 26.563 22.527 0.000) 34.829 12.745 ( -26.441 -0.192 -0.000) 26.442 12.887 ( -2.792 -13.989 0.000) 14.265 13.496 ( -13.208 -16.554 0.000) 21.178 13.755 ( -7.616 -14.249 0.000) 16.157 15.124 ( 8.815 15.015 0.000) 17.412 15.512 ( 4.700 13.158 0.000) 13.972 15.894 ( -5.949 10.106 0.000) 11.727 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 20.241 4.742 0.000) 20.789 1.907 ( 13.030 -3.397 0.000) 13.465 2.117 ( 7.237 8.359 0.000) 11.057 2.368 ( 0.306 2.035 0.000) 2.058 2.443 ( 0.287 8.662 0.000) 8.667 2.602 ( 4.058 10.475 0.000) 11.233 2.747 ( 2.816 1.067 0.000) 3.012 2.995 ( -1.240 -3.120 0.000) 3.357 3.206 ( 9.218 -2.578 0.000) 9.572 3.788 ( 12.170 12.318 0.000) 17.316 4.492 ( 15.483 0.732 0.000) 15.500 4.884 ( -4.748 -2.114 0.000) 5.197 8.582 ( -24.337 0.047 0.000) 24.338 9.658 ( 27.333 -30.024 0.000) 40.602 9.710 ( 21.804 -46.176 0.000) 51.065 10.885 ( 14.939 2.928 0.000) 15.223 12.330 ( 9.770 11.179 0.000) 14.846 12.334 ( -14.652 11.776 -0.000) 18.798 12.901 ( 3.543 -18.526 0.000) 18.861 13.199 ( -16.426 -18.105 0.000) 24.446 13.614 ( -5.499 -11.999 0.000) 13.199 15.319 ( 9.897 17.687 0.000) 20.268 15.402 ( -11.862 0.465 0.000) 11.871 15.854 ( -0.532 25.052 0.000) 25.058 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 20.222 4.227 0.000) 20.659 2.108 ( 7.194 -1.812 0.000) 7.419 2.243 ( 5.393 9.112 0.000) 10.589 2.358 ( -0.620 0.813 0.000) 1.022 2.436 ( -0.968 8.433 0.000) 8.489 2.660 ( 2.042 10.878 0.000) 11.068 2.746 ( -2.870 2.843 0.000) 4.039 2.969 ( -1.442 -1.680 0.000) 2.214 3.299 ( 0.484 -3.465 0.000) 3.499 4.034 ( 11.115 10.392 0.000) 15.217 4.758 ( 10.680 0.711 0.000) 10.704 4.869 ( 2.340 -2.782 0.000) 3.635 8.100 ( -21.829 2.225 0.000) 21.942 10.109 ( 16.890 -46.138 0.000) 49.132 10.164 ( 22.081 -29.136 0.000) 36.558 11.154 ( 11.863 -16.124 0.000) 20.017 12.149 ( -3.941 21.040 0.000) 21.406 12.438 ( 3.212 1.236 0.000) 3.442 12.848 ( -18.269 -16.659 0.000) 24.724 12.924 ( -3.326 -29.488 0.000) 29.675 13.588 ( 3.216 -3.958 0.000) 5.100 15.150 ( -11.894 2.181 0.000) 12.092 15.494 ( 7.195 18.682 0.000) 20.019 15.822 ( -2.427 27.574 -0.000) 27.680 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 2.178 -1.507 0.000) 2.649 2.324 ( 12.749 4.391 -0.000) 13.484 2.333 ( 5.365 9.719 0.000) 11.101 2.351 ( -0.137 0.724 0.000) 0.737 2.410 ( -0.778 6.743 0.000) 6.788 2.625 ( -9.116 4.536 0.000) 10.182 2.689 ( 0.837 12.142 0.000) 12.171 2.944 ( -0.797 -1.676 0.000) 1.856 3.278 ( -1.208 -3.374 0.000) 3.584 4.194 ( 4.314 9.266 0.000) 10.221 4.905 ( 3.791 0.670 0.000) 3.849 4.923 ( 1.877 -2.979 0.000) 3.521 7.782 ( -8.642 3.328 0.000) 9.261 10.346 ( 6.235 -41.178 0.000) 41.647 10.488 ( 8.958 -26.470 0.000) 27.945 11.332 ( 4.967 -31.466 0.000) 31.855 12.180 ( 6.525 23.206 0.000) 24.106 12.499 ( -15.062 -12.633 0.000) 19.659 12.500 ( 2.752 2.826 -0.000) 3.945 12.807 ( -5.534 -43.738 0.000) 44.087 13.676 ( 3.458 -1.716 0.000) 3.861 14.971 ( -5.110 5.442 0.000) 7.465 15.594 ( 2.574 19.000 0.000) 19.173 15.779 ( -1.384 28.638 -0.000) 28.671 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 10.613 10.613 0.000) 15.009 1.275 ( 10.788 10.788 0.000) 15.256 1.947 ( 9.217 9.217 0.000) 13.035 2.312 ( 12.393 12.393 0.000) 17.526 2.412 ( 8.947 8.947 -0.000) 12.653 2.510 ( 6.052 6.052 0.000) 8.559 2.522 ( 6.106 6.106 0.000) 8.635 2.873 ( 6.818 6.818 0.000) 9.642 3.016 ( -3.930 -3.930 -0.000) 5.557 3.733 ( 12.113 12.113 0.000) 17.131 3.945 ( 6.067 6.067 0.000) 8.581 5.187 ( -8.762 -8.762 0.000) 12.392 8.457 ( -1.551 -1.551 0.000) 2.193 8.534 ( -9.454 -9.454 0.000) 13.370 9.234 ( -8.128 -8.128 0.000) 11.494 10.512 ( 15.128 15.128 0.000) 21.394 11.947 ( 30.744 30.744 0.000) 43.478 12.755 ( -13.127 -13.127 0.000) 18.564 13.059 ( -16.211 -16.211 0.000) 22.926 13.421 ( -15.822 -15.822 0.000) 22.376 13.675 ( -10.046 -10.046 0.000) 14.208 15.210 ( 11.963 11.963 0.000) 16.919 15.604 ( 8.874 8.874 0.000) 12.549 16.076 ( 6.309 6.309 0.000) 8.923 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 16.533 10.992 0.000) 19.854 1.571 ( 17.072 4.241 0.000) 17.591 2.132 ( 8.948 9.002 0.000) 12.693 2.397 ( 0.612 1.417 0.000) 1.543 2.595 ( 7.246 4.955 -0.000) 8.779 2.646 ( 7.094 7.583 0.000) 10.384 2.710 ( 7.945 11.184 0.000) 13.719 2.967 ( 0.070 -0.250 0.000) 0.259 3.011 ( 7.047 2.542 -0.000) 7.492 3.908 ( 7.526 17.413 0.000) 18.970 4.195 ( 16.518 2.797 0.000) 16.753 4.989 ( -10.161 -4.764 0.000) 11.222 8.501 ( 5.514 -29.217 0.000) 29.733 8.594 ( 14.252 -21.733 0.000) 25.990 8.995 ( -16.007 -8.335 0.000) 18.047 10.695 ( 4.006 -1.334 0.000) 4.222 12.393 ( 2.282 6.989 0.000) 7.352 12.553 ( 4.499 -7.525 0.000) 8.767 12.775 ( -11.605 3.439 0.000) 12.104 13.100 ( -15.930 -21.996 0.000) 27.158 13.495 ( -7.803 -11.514 0.000) 13.909 15.466 ( 13.150 17.907 0.000) 22.216 15.575 ( -7.586 -3.084 0.000) 8.189 16.269 ( 9.030 21.286 0.000) 23.122 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 19.380 9.924 0.000) 21.773 1.898 ( 14.557 3.191 0.000) 14.903 2.296 ( 7.295 8.605 0.000) 11.281 2.395 ( -0.581 1.189 0.000) 1.323 2.677 ( 1.860 11.723 0.000) 11.870 2.782 ( 1.504 3.618 0.000) 3.918 2.785 ( 5.421 4.498 -0.000) 7.044 3.008 ( 2.170 7.076 0.000) 7.401 3.149 ( 5.945 -2.459 0.000) 6.433 4.090 ( 10.504 16.875 0.000) 19.878 4.524 ( 15.423 2.757 0.000) 15.668 4.823 ( -5.381 -3.828 0.000) 6.604 8.559 ( -18.221 -3.715 0.000) 18.596 8.766 ( 11.641 -45.571 0.000) 47.035 8.978 ( 22.939 -34.413 0.000) 41.358 10.713 ( -1.535 -16.549 0.000) 16.620 12.191 ( -12.218 -27.614 0.000) 30.196 12.543 ( -13.767 -2.584 0.000) 14.007 12.758 ( 4.722 7.653 0.000) 8.993 12.839 ( -8.327 -7.349 0.000) 11.106 13.397 ( -0.706 -10.237 0.000) 10.261 15.393 ( -9.566 -0.585 0.000) 9.584 15.717 ( 11.484 20.342 0.000) 23.360 16.380 ( 2.304 24.515 0.000) 24.623 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 19.106 8.478 0.000) 20.903 2.127 ( 8.113 4.134 0.000) 9.105 2.383 ( -0.516 1.670 0.000) 1.748 2.419 ( 5.027 8.025 0.000) 9.469 2.685 ( -0.786 12.877 0.000) 12.901 2.823 ( 2.881 2.380 0.000) 3.737 2.849 ( 0.825 9.420 -0.000) 9.456 3.020 ( -0.866 9.231 0.000) 9.272 3.209 ( -0.060 -4.816 0.000) 4.816 4.298 ( 9.382 15.111 0.000) 17.787 4.788 ( 10.525 2.461 0.000) 10.809 4.789 ( 1.441 -5.109 0.000) 5.308 8.132 ( -19.909 -0.672 0.000) 19.921 9.121 ( 19.771 -49.952 0.000) 53.722 9.458 ( 23.464 -38.591 0.000) 45.165 10.639 ( -5.995 -31.608 0.000) 32.171 11.955 ( -11.165 -40.533 0.000) 42.042 12.242 ( -14.234 -20.261 0.000) 24.762 12.715 ( -6.388 1.139 0.000) 6.489 12.754 ( -1.735 14.587 0.000) 14.690 13.459 ( 4.942 -9.071 0.000) 10.330 15.223 ( -6.910 5.273 0.000) 8.692 15.910 ( 7.620 20.939 0.000) 22.282 16.385 ( -1.085 26.178 0.000) 26.200 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 2.354 4.690 0.000) 5.248 2.376 ( -0.174 1.826 0.000) 1.834 2.423 ( 12.501 6.579 0.000) 14.127 2.496 ( 3.184 6.936 0.000) 7.631 2.648 ( -3.290 11.308 0.000) 11.777 2.812 ( -3.495 16.706 0.000) 17.068 2.889 ( 3.102 1.212 0.000) 3.330 2.984 ( -2.247 11.688 0.000) 11.902 3.185 ( -1.158 -5.594 0.000) 5.713 4.434 ( 3.699 13.926 0.000) 14.409 4.834 ( 1.808 -5.847 0.000) 6.120 4.932 ( 3.720 2.224 0.000) 4.334 7.841 ( -7.943 0.610 0.000) 7.966 9.468 ( 11.868 -43.633 0.000) 45.219 9.833 ( 11.374 -36.865 0.000) 38.580 10.494 ( -6.418 -48.992 0.000) 49.410 11.769 ( -6.039 -51.146 0.000) 51.501 12.036 ( -5.499 -23.443 0.000) 24.080 12.600 ( -3.610 -0.179 0.000) 3.615 12.737 ( -0.294 21.489 0.000) 21.491 13.536 ( 2.132 -11.493 0.000) 11.689 15.129 ( -2.366 10.080 0.000) 10.354 16.014 ( 2.638 20.938 0.000) 21.103 16.362 ( -0.839 27.130 0.000) 27.143 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 15.487 15.487 0.000) 21.902 1.752 ( 12.919 12.919 0.000) 18.271 2.299 ( 7.735 7.735 0.000) 10.938 2.414 ( 0.591 0.591 0.000) 0.835 2.666 ( 4.290 4.290 0.000) 6.067 2.794 ( -0.481 -0.481 0.000) 0.680 2.852 ( 10.341 10.341 0.000) 14.624 3.068 ( 3.062 3.062 0.000) 4.331 3.078 ( 8.315 8.315 -0.000) 11.760 4.245 ( 12.893 12.893 0.000) 18.234 4.308 ( 11.345 11.345 0.000) 16.044 4.869 ( -6.957 -6.957 0.000) 9.839 8.050 ( -14.463 -14.463 0.000) 20.453 8.320 ( -5.055 -5.055 0.000) 7.148 8.776 ( -14.497 -14.497 0.000) 20.501 10.566 ( -9.540 -9.540 0.000) 13.492 12.027 ( -23.028 -23.028 0.000) 32.567 12.610 ( -24.747 -24.747 0.000) 34.997 12.810 ( 12.476 12.476 0.000) 17.644 12.890 ( 5.298 5.298 0.000) 7.492 13.284 ( -9.455 -9.455 0.000) 13.371 15.485 ( -5.001 -5.001 0.000) 7.072 15.809 ( 15.975 15.975 0.000) 22.592 16.615 ( 12.621 12.621 0.000) 17.849 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 17.763 13.886 0.000) 22.546 2.037 ( 14.229 10.365 0.000) 17.604 2.423 ( 0.255 1.547 0.000) 1.568 2.446 ( 6.899 6.301 0.000) 9.343 2.759 ( 4.397 1.201 0.000) 4.558 2.790 ( 0.839 -0.415 0.000) 0.936 3.029 ( 6.728 14.349 0.000) 15.848 3.133 ( 3.606 1.340 0.000) 3.847 3.200 ( 3.609 9.211 0.000) 9.892 4.433 ( 9.127 16.761 0.000) 19.085 4.611 ( 14.884 6.056 0.000) 16.069 4.734 ( -5.698 -5.033 0.000) 7.602 7.930 ( 1.148 -35.161 0.000) 35.180 8.388 ( 11.152 -22.804 -0.000) 25.385 8.433 ( -17.682 -10.822 0.000) 20.731 10.353 ( -12.161 -17.123 0.000) 21.002 11.574 ( -22.126 -31.333 0.000) 38.357 12.102 ( -24.772 -30.072 0.000) 38.961 12.890 ( -5.895 3.590 0.000) 6.902 12.995 ( 4.660 11.261 0.000) 12.187 13.178 ( 0.487 -12.162 0.000) 12.172 15.399 ( -3.236 1.478 0.000) 3.557 16.092 ( 12.101 16.710 0.000) 20.632 16.780 ( 4.482 15.183 0.000) 15.831 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 8.762 10.259 0.000) 13.491 2.292 ( 17.213 11.940 0.000) 20.949 2.425 ( 0.052 2.520 0.000) 2.520 2.566 ( 4.888 6.524 0.000) 8.153 2.823 ( 1.787 2.604 0.000) 3.158 2.834 ( 3.305 0.425 -0.000) 3.332 3.103 ( 0.971 4.748 0.000) 4.846 3.202 ( 2.386 12.993 0.000) 13.210 3.235 ( 0.272 9.969 0.000) 9.972 4.608 ( 7.855 15.362 0.000) 17.253 4.671 ( -0.395 -6.520 0.000) 6.532 4.863 ( 9.989 5.181 0.000) 11.253 7.874 ( -12.069 -32.804 0.000) 34.954 8.327 ( 13.150 -21.750 0.000) 25.416 8.718 ( 20.127 -33.368 0.000) 38.968 10.032 ( -21.088 -25.831 0.000) 33.346 11.146 ( -20.382 -38.522 0.000) 43.581 11.679 ( -16.191 -33.312 0.000) 37.038 12.693 ( -10.881 -3.925 0.000) 11.567 13.069 ( 2.680 13.996 0.000) 14.250 13.216 ( 1.595 -15.367 0.000) 15.450 15.359 ( -0.862 8.087 0.000) 8.133 16.288 ( 7.385 16.309 0.000) 17.903 16.822 ( 0.396 17.210 0.000) 17.215 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 2.636 10.502 0.000) 10.828 2.425 ( -0.102 3.089 0.000) 3.091 2.587 ( 10.437 9.736 0.000) 14.273 2.634 ( 2.045 6.739 0.000) 7.042 2.824 ( -1.674 6.750 0.000) 6.954 2.896 ( 2.106 0.862 0.000) 2.275 3.083 ( -2.008 -3.098 0.000) 3.692 3.225 ( 0.366 21.775 0.000) 21.778 3.229 ( -0.421 10.907 0.000) 10.915 4.692 ( 1.312 -8.243 0.000) 8.347 4.723 ( 3.136 14.409 0.000) 14.746 5.000 ( 3.503 4.625 0.000) 5.802 7.651 ( -6.768 -24.135 0.000) 25.066 8.755 ( 23.956 -24.901 0.000) 34.554 9.084 ( 12.605 -36.516 0.000) 38.630 9.531 ( -25.519 -42.303 0.000) 49.404 10.805 ( -11.260 -43.646 0.000) 45.075 11.475 ( -4.662 -32.668 0.000) 32.999 12.524 ( -4.823 -7.106 0.000) 8.589 13.104 ( 0.846 15.013 0.000) 15.037 13.233 ( 0.284 -18.570 0.000) 18.572 15.354 ( 0.028 11.833 0.000) 11.833 16.386 ( 2.461 15.824 0.000) 16.015 16.819 ( -0.296 18.336 0.000) 18.338 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 15.920 15.920 0.000) 22.514 2.283 ( 13.162 13.162 0.000) 18.614 2.454 ( 1.452 1.452 0.000) 2.054 2.558 ( 5.517 5.517 0.000) 7.802 2.796 ( 2.528 2.528 0.000) 3.575 2.801 ( 1.744 1.744 -0.000) 2.466 3.157 ( 2.093 2.093 0.000) 2.960 3.314 ( 12.131 12.131 0.000) 17.155 3.337 ( 4.424 4.424 0.000) 6.257 4.627 ( -5.405 -5.405 0.000) 7.643 4.726 ( 10.804 10.804 0.000) 15.279 4.772 ( 10.948 10.948 0.000) 15.482 7.391 ( -18.805 -18.805 0.000) 26.594 8.112 ( -4.476 -4.476 0.000) 6.330 8.158 ( -14.554 -14.554 0.000) 20.582 10.054 ( -14.077 -14.077 0.000) 19.909 10.975 ( -28.305 -28.305 0.000) 40.029 11.469 ( -31.514 -31.514 0.000) 44.567 12.893 ( -10.517 -10.517 0.000) 14.873 12.907 ( -6.934 -6.934 0.000) 9.806 13.183 ( 7.357 7.357 0.000) 10.404 15.452 ( 3.605 3.605 0.000) 5.098 16.375 ( 11.577 11.577 0.000) 16.372 16.996 ( 6.880 6.880 0.000) 9.730 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 1.000 2.900 0.000) 3.068 2.516 ( 8.910 12.658 0.000) 15.479 2.554 ( 15.099 13.967 0.000) 20.568 2.673 ( 5.646 4.321 0.000) 7.110 2.846 ( 2.118 1.060 0.000) 2.369 2.859 ( 3.866 2.164 0.000) 4.431 3.177 ( -0.377 5.159 0.000) 5.173 3.390 ( 1.294 5.533 0.000) 5.682 3.523 ( 8.379 14.965 0.000) 17.151 4.537 ( -3.017 -6.679 0.000) 7.329 4.892 ( 6.858 12.518 0.000) 14.274 4.989 ( 8.992 7.128 0.000) 11.474 7.119 ( -10.523 -35.541 0.000) 37.066 7.993 ( 1.849 -15.910 0.000) 16.017 8.187 ( 10.451 -18.867 0.000) 21.568 9.681 ( -25.836 -9.890 0.000) 27.665 10.452 ( -23.635 -30.433 0.000) 38.533 10.945 ( -18.419 -39.257 0.000) 43.363 12.575 ( -15.424 -7.160 0.000) 17.005 12.851 ( -2.792 -20.567 0.000) 20.756 13.293 ( 3.804 8.550 0.000) 9.358 15.528 ( 3.553 8.274 0.000) 9.005 16.556 ( 6.583 10.601 0.000) 12.479 17.079 ( 2.075 8.911 0.000) 9.149 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 0.284 3.285 0.000) 3.297 2.630 ( 2.644 13.034 0.000) 13.299 2.756 ( 2.585 5.339 0.000) 5.931 2.808 ( 8.288 11.922 0.000) 14.519 2.874 ( 0.635 -0.310 0.000) 0.706 2.929 ( 2.265 2.333 0.000) 3.251 3.141 ( -2.560 8.050 0.000) 8.448 3.402 ( 0.182 6.425 0.000) 6.427 3.631 ( 2.432 18.209 0.000) 18.371 4.512 ( 0.014 -9.427 0.000) 9.427 4.992 ( 2.773 12.149 0.000) 12.462 5.112 ( 3.136 6.283 0.000) 7.022 6.949 ( -5.249 -40.175 0.000) 40.517 8.266 ( 21.917 -27.565 0.000) 35.217 8.422 ( 9.200 -28.801 0.000) 30.234 9.057 ( -31.555 -4.812 0.000) 31.920 10.074 ( -11.827 -28.582 0.000) 30.933 10.739 ( -3.944 -40.386 0.000) 40.578 12.340 ( -6.691 -10.568 0.000) 12.508 12.808 ( -1.207 -23.285 0.000) 23.316 13.341 ( 1.149 8.999 0.000) 9.073 15.580 ( 1.438 10.368 0.000) 10.467 16.642 ( 2.111 9.908 0.000) 10.130 17.099 ( 0.302 10.049 0.000) 10.053 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 1.806 1.806 0.000) 2.554 2.751 ( 9.496 9.496 -0.000) 13.429 2.758 ( 4.467 4.467 0.000) 6.317 2.823 ( 10.658 10.658 0.000) 15.073 2.889 ( 4.356 4.356 0.000) 6.160 2.917 ( 3.418 3.418 0.000) 4.834 3.278 ( 3.988 3.988 0.000) 5.640 3.465 ( 2.378 2.378 0.000) 3.362 3.779 ( 10.635 10.635 0.000) 15.041 4.413 ( -5.503 -5.503 0.000) 7.783 5.093 ( 7.504 7.504 0.000) 10.612 5.136 ( 6.956 6.956 0.000) 9.837 6.528 ( -23.367 -23.367 0.000) 33.046 7.763 ( -4.400 -4.400 0.000) 6.223 7.966 ( -4.118 -4.118 0.000) 5.824 9.514 ( -12.299 -12.299 0.000) 17.394 9.946 ( -19.786 -19.786 0.000) 27.982 10.201 ( -30.056 -30.056 0.000) 42.506 12.431 ( -12.271 -12.271 0.000) 17.354 12.437 ( -13.789 -13.789 0.000) 19.501 13.419 ( 4.327 4.327 0.000) 6.119 15.673 ( 5.916 5.916 0.000) 8.366 16.717 ( 5.679 5.679 0.000) 8.032 17.198 ( 3.532 3.532 0.000) 4.995 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 0.616 2.408 0.000) 2.485 2.840 ( 3.253 3.295 0.000) 4.630 2.870 ( 2.625 10.039 0.000) 10.377 2.882 ( -0.285 1.797 0.000) 1.819 2.981 ( 2.235 2.592 0.000) 3.423 3.062 ( 6.851 12.342 0.000) 14.116 3.317 ( 0.101 8.225 0.000) 8.226 3.495 ( 0.700 3.172 0.000) 3.249 3.937 ( 4.477 12.148 0.000) 12.947 4.331 ( -2.269 -8.216 0.000) 8.523 5.198 ( 2.846 8.179 0.000) 8.660 5.236 ( 2.622 5.671 0.000) 6.248 6.200 ( -8.742 -32.460 0.000) 33.616 7.832 ( 7.766 -12.569 0.000) 14.775 7.956 ( 1.067 -17.620 0.000) 17.652 9.094 ( -20.786 4.505 0.000) 21.268 9.675 ( -7.059 -11.808 0.000) 13.757 9.905 ( -3.694 -41.157 0.000) 41.322 12.134 ( -8.587 -9.236 0.000) 12.611 12.341 ( -2.529 -22.071 0.000) 22.216 13.474 ( 1.291 4.532 0.000) 4.712 15.755 ( 2.121 6.866 0.000) 7.186 16.790 ( 1.754 5.107 0.000) 5.400 17.238 ( 0.826 4.366 0.000) 4.443 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 0.856 0.856 0.000) 1.211 2.896 ( 2.059 2.059 0.000) 2.912 2.912 ( 0.580 0.580 0.000) 0.820 3.006 ( 3.165 3.165 0.000) 4.477 3.023 ( 1.472 1.472 0.000) 2.081 3.263 ( 6.277 6.277 0.000) 8.877 3.433 ( 2.952 2.952 0.000) 4.175 3.537 ( 1.066 1.066 0.000) 1.508 4.110 ( 5.019 5.019 0.000) 7.098 4.205 ( -3.941 -3.941 0.000) 5.574 5.311 ( 3.052 3.052 0.000) 4.316 5.320 ( 2.275 2.275 0.000) 3.217 5.729 ( -12.910 -12.910 0.000) 18.257 7.721 ( -5.904 -5.904 0.000) 8.349 7.763 ( 2.544 2.544 0.000) 3.598 9.142 ( -5.296 -5.296 0.000) 7.490 9.245 ( -14.946 -14.946 0.000) 21.137 9.556 ( -1.744 -1.744 0.000) 2.466 11.996 ( -6.466 -6.466 0.000) 9.144 12.004 ( -7.083 -7.083 0.000) 10.017 13.531 ( 1.348 1.348 0.000) 1.906 15.848 ( 2.383 2.383 0.000) 3.371 16.855 ( 1.536 1.536 0.000) 2.172 17.290 ( 1.130 1.130 0.000) 1.598 =================== 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 3/24336 10.0 1421.653 1421.653 656.571 -0.000 -0.000 0.000 3/24336 20.0 480.469 480.469 74.647 -0.000 0.000 0.000 3/24336 30.0 242.050 242.050 25.775 -0.000 0.000 0.000 3/24336 40.0 152.689 152.689 15.009 -0.000 0.000 0.000 3/24336 50.0 109.768 109.768 10.691 -0.000 0.000 0.000 3/24336 60.0 84.813 84.813 8.300 -0.000 0.000 0.000 3/24336 70.0 68.394 68.394 6.738 -0.000 0.000 0.000 3/24336 80.0 56.762 56.762 5.630 -0.000 0.000 0.000 3/24336 90.0 48.143 48.143 4.808 -0.000 0.000 0.000 3/24336 100.0 41.562 41.562 4.178 -0.000 0.000 0.000 3/24336 110.0 36.422 36.422 3.685 -0.000 0.000 0.000 3/24336 120.0 32.330 32.330 3.290 -0.000 0.000 0.000 3/24336 130.0 29.019 29.019 2.970 -0.000 0.000 0.000 3/24336 140.0 26.299 26.299 2.705 -0.000 0.000 0.000 3/24336 150.0 24.033 24.033 2.483 -0.000 0.000 0.000 3/24336 160.0 22.122 22.122 2.295 -0.000 0.000 0.000 3/24336 170.0 20.492 20.492 2.134 -0.000 0.000 0.000 3/24336 180.0 19.087 19.087 1.995 -0.000 0.000 0.000 3/24336 190.0 17.865 17.865 1.873 -0.000 0.000 0.000 3/24336 200.0 16.792 16.792 1.765 -0.000 0.000 0.000 3/24336 210.0 15.845 15.845 1.670 -0.000 0.000 0.000 3/24336 220.0 15.001 15.001 1.585 -0.000 0.000 0.000 3/24336 230.0 14.245 14.245 1.508 -0.000 0.000 0.000 3/24336 240.0 13.564 13.564 1.439 -0.000 0.000 0.000 3/24336 250.0 12.947 12.947 1.376 -0.000 0.000 0.000 3/24336 260.0 12.385 12.385 1.319 -0.000 0.000 0.000 3/24336 270.0 11.872 11.872 1.266 -0.000 0.000 0.000 3/24336 280.0 11.401 11.401 1.217 -0.000 0.000 0.000 3/24336 290.0 10.967 10.967 1.173 -0.000 0.000 0.000 3/24336 300.0 10.566 10.566 1.131 -0.000 0.000 0.000 3/24336 310.0 10.194 10.194 1.092 -0.000 0.000 0.000 3/24336 320.0 9.848 9.848 1.057 -0.000 0.000 0.000 3/24336 330.0 9.526 9.526 1.023 -0.000 0.000 0.000 3/24336 340.0 9.224 9.224 0.991 -0.000 0.000 0.000 3/24336 350.0 8.942 8.942 0.962 -0.000 0.000 0.000 3/24336 360.0 8.677 8.677 0.934 -0.000 0.000 0.000 3/24336 370.0 8.427 8.427 0.908 -0.000 0.000 0.000 3/24336 380.0 8.192 8.192 0.883 -0.000 0.000 0.000 3/24336 390.0 7.970 7.970 0.860 -0.000 0.000 0.000 3/24336 400.0 7.760 7.760 0.838 -0.000 0.000 0.000 3/24336 410.0 7.561 7.561 0.817 -0.000 0.000 0.000 3/24336 420.0 7.372 7.372 0.797 -0.000 0.000 0.000 3/24336 430.0 7.193 7.193 0.778 -0.000 0.000 0.000 3/24336 440.0 7.022 7.022 0.760 -0.000 0.000 0.000 3/24336 450.0 6.860 6.860 0.742 -0.000 0.000 0.000 3/24336 460.0 6.705 6.705 0.726 -0.000 0.000 0.000 3/24336 470.0 6.556 6.556 0.710 -0.000 0.000 0.000 3/24336 480.0 6.415 6.415 0.695 -0.000 0.000 0.000 3/24336 490.0 6.279 6.279 0.680 -0.000 0.000 0.000 3/24336 500.0 6.150 6.150 0.667 -0.000 0.000 0.000 3/24336 510.0 6.025 6.025 0.653 -0.000 0.000 0.000 3/24336 520.0 5.906 5.906 0.641 -0.000 0.000 0.000 3/24336 530.0 5.791 5.791 0.628 -0.000 0.000 0.000 3/24336 540.0 5.681 5.681 0.617 -0.000 0.000 0.000 3/24336 550.0 5.575 5.575 0.605 -0.000 0.000 0.000 3/24336 560.0 5.472 5.472 0.594 -0.000 0.000 0.000 3/24336 570.0 5.374 5.374 0.584 -0.000 0.000 0.000 3/24336 580.0 5.279 5.279 0.573 -0.000 0.000 0.000 3/24336 590.0 5.188 5.188 0.564 -0.000 0.000 0.000 3/24336 600.0 5.099 5.099 0.554 -0.000 0.000 0.000 3/24336 610.0 5.014 5.014 0.545 -0.000 0.000 0.000 3/24336 620.0 4.931 4.931 0.536 -0.000 0.000 0.000 3/24336 630.0 4.851 4.851 0.528 -0.000 0.000 0.000 3/24336 640.0 4.774 4.774 0.519 -0.000 0.000 0.000 3/24336 650.0 4.699 4.699 0.511 -0.000 0.000 0.000 3/24336 660.0 4.627 4.627 0.503 -0.000 0.000 0.000 3/24336 670.0 4.557 4.557 0.496 -0.000 0.000 0.000 3/24336 680.0 4.488 4.488 0.488 -0.000 0.000 0.000 3/24336 690.0 4.422 4.422 0.481 -0.000 0.000 0.000 3/24336 700.0 4.358 4.358 0.474 -0.000 0.000 0.000 3/24336 710.0 4.296 4.296 0.468 -0.000 0.000 0.000 3/24336 720.0 4.235 4.235 0.461 -0.000 0.000 0.000 3/24336 730.0 4.177 4.177 0.455 -0.000 0.000 0.000 3/24336 740.0 4.119 4.119 0.449 -0.000 0.000 0.000 3/24336 750.0 4.064 4.064 0.443 -0.000 0.000 0.000 3/24336 760.0 4.009 4.009 0.437 -0.000 0.000 0.000 3/24336 770.0 3.957 3.957 0.431 -0.000 0.000 0.000 3/24336 780.0 3.905 3.905 0.425 -0.000 0.000 0.000 3/24336 790.0 3.855 3.855 0.420 -0.000 0.000 0.000 3/24336 800.0 3.807 3.807 0.415 -0.000 0.000 0.000 3/24336 810.0 3.759 3.759 0.410 -0.000 0.000 0.000 3/24336 820.0 3.713 3.713 0.405 -0.000 0.000 0.000 3/24336 830.0 3.668 3.668 0.400 -0.000 0.000 0.000 3/24336 840.0 3.623 3.623 0.395 -0.000 0.000 0.000 3/24336 850.0 3.580 3.580 0.390 -0.000 0.000 0.000 3/24336 860.0 3.538 3.538 0.386 -0.000 0.000 0.000 3/24336 870.0 3.497 3.497 0.381 -0.000 0.000 0.000 3/24336 880.0 3.457 3.457 0.377 -0.000 0.000 0.000 3/24336 890.0 3.418 3.418 0.373 -0.000 0.000 0.000 3/24336 900.0 3.380 3.380 0.369 -0.000 0.000 0.000 3/24336 910.0 3.342 3.342 0.364 -0.000 0.000 0.000 3/24336 920.0 3.306 3.306 0.361 -0.000 0.000 0.000 3/24336 930.0 3.270 3.270 0.357 -0.000 0.000 0.000 3/24336 940.0 3.235 3.235 0.353 -0.000 0.000 0.000 3/24336 950.0 3.200 3.200 0.349 -0.000 0.000 0.000 3/24336 960.0 3.167 3.167 0.345 -0.000 0.000 0.000 3/24336 970.0 3.134 3.134 0.342 -0.000 0.000 0.000 3/24336 980.0 3.102 3.102 0.338 -0.000 0.000 0.000 3/24336 990.0 3.070 3.070 0.335 -0.000 0.000 0.000 3/24336 1000.0 3.039 3.039 0.332 -0.000 0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:46:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|