----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:50:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.037423215000000 -6.979001615000000 0.000000000000000 b 3.037423215000000 6.979001615000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.853758570000000 Atomic positions (fractional): *1 Ba 0.60284934036534 0.39715065963466 0.75000000000000 137.327 2 Ba 0.39715065963466 0.60284934036534 0.25000000000000 137.327 *3 Bi 0.07031220577337 0.92968779422663 0.25000000000000 208.980 4 Bi 0.92968779422663 0.07031220577337 0.75000000000000 208.980 *5 I 0.25240009102166 0.74759990897834 0.75000000000000 126.904 6 I 0.74759990897834 0.25240009102166 0.25000000000000 126.904 *7 O 0.77595059038970 0.77595059038970 0.50000000000000 15.999 8 O 0.22404940961030 0.22404940961030 0.50000000000000 15.999 9 O 0.22404940961030 0.22404940961030 0.00000000000000 15.999 10 O 0.77595059038970 0.77595059038970 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.074846430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.958003229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.853758570000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.39715065963466 0.75000000000000 137.327 > 1 2 Ba 0.50000000000000 0.10284934036534 0.25000000000000 137.327 > 2 3 Ba 0.50000000000000 0.89715065963466 0.75000000000000 137.327 > 1 4 Ba 0.00000000000000 0.60284934036534 0.25000000000000 137.327 > 2 *5 Bi 0.50000000000000 0.42968779422663 0.25000000000000 208.980 > 3 6 Bi 0.00000000000000 0.07031220577337 0.75000000000000 208.980 > 4 7 Bi 0.00000000000000 0.92968779422663 0.25000000000000 208.980 > 3 8 Bi 0.50000000000000 0.57031220577337 0.75000000000000 208.980 > 4 *9 I 0.50000000000000 0.24759990897834 0.75000000000000 126.904 > 5 10 I 0.00000000000000 0.25240009102166 0.25000000000000 126.904 > 6 11 I 0.00000000000000 0.74759990897835 0.75000000000000 126.904 > 5 12 I 0.50000000000000 0.75240009102165 0.25000000000000 126.904 > 6 *13 O 0.77595059038970 0.00000000000000 0.50000000000000 15.999 > 7 14 O 0.22404940961030 0.00000000000000 0.50000000000000 15.999 > 8 15 O 0.22404940961030 0.00000000000000 0.00000000000000 15.999 > 9 16 O 0.77595059038970 0.00000000000000 0.00000000000000 15.999 > 10 17 O 0.27595059038970 0.50000000000000 0.50000000000000 15.999 > 7 18 O 0.72404940961030 0.50000000000000 0.50000000000000 15.999 > 8 19 O 0.72404940961030 0.50000000000000 0.00000000000000 15.999 > 9 20 O 0.27595059038970 0.50000000000000 0.00000000000000 15.999 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.149692860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.958003229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.561275710000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.39715065963466 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.39715065963466 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.39715065963466 0.58333333333333 137.327 > 1 4 Ba 0.50000000000000 0.39715065963466 0.58333333333333 137.327 > 1 5 Ba 0.00000000000000 0.39715065963466 0.91666666666667 137.327 > 1 6 Ba 0.50000000000000 0.39715065963466 0.91666666666667 137.327 > 1 7 Ba 0.25000000000000 0.10284934036534 0.08333333333333 137.327 > 2 8 Ba 0.75000000000000 0.10284934036534 0.08333333333333 137.327 > 2 9 Ba 0.25000000000000 0.10284934036534 0.41666666666667 137.327 > 2 10 Ba 0.75000000000000 0.10284934036534 0.41666666666667 137.327 > 2 11 Ba 0.25000000000000 0.10284934036534 0.75000000000000 137.327 > 2 12 Ba 0.75000000000000 0.10284934036534 0.75000000000000 137.327 > 2 13 Ba 0.25000000000000 0.89715065963466 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.89715065963466 0.25000000000000 137.327 > 1 15 Ba 0.25000000000000 0.89715065963466 0.58333333333333 137.327 > 1 16 Ba 0.75000000000000 0.89715065963466 0.58333333333333 137.327 > 1 17 Ba 0.25000000000000 0.89715065963466 0.91666666666667 137.327 > 1 18 Ba 0.75000000000000 0.89715065963466 0.91666666666667 137.327 > 1 19 Ba 0.00000000000000 0.60284934036534 0.08333333333333 137.327 > 2 20 Ba 0.50000000000000 0.60284934036534 0.08333333333333 137.327 > 2 21 Ba 0.00000000000000 0.60284934036534 0.41666666666667 137.327 > 2 22 Ba 0.50000000000000 0.60284934036534 0.41666666666667 137.327 > 2 23 Ba 0.00000000000000 0.60284934036534 0.75000000000000 137.327 > 2 24 Ba 0.50000000000000 0.60284934036534 0.75000000000000 137.327 > 2 *25 Bi 0.25000000000000 0.42968779422663 0.08333333333333 208.980 > 3 26 Bi 0.75000000000000 0.42968779422663 0.08333333333333 208.980 > 3 27 Bi 0.25000000000000 0.42968779422663 0.41666666666667 208.980 > 3 28 Bi 0.75000000000000 0.42968779422663 0.41666666666667 208.980 > 3 29 Bi 0.25000000000000 0.42968779422663 0.75000000000000 208.980 > 3 30 Bi 0.75000000000000 0.42968779422663 0.75000000000000 208.980 > 3 31 Bi 0.00000000000000 0.07031220577337 0.25000000000000 208.980 > 4 32 Bi 0.50000000000000 0.07031220577337 0.25000000000000 208.980 > 4 33 Bi 0.00000000000000 0.07031220577337 0.58333333333333 208.980 > 4 34 Bi 0.50000000000000 0.07031220577337 0.58333333333333 208.980 > 4 35 Bi 0.00000000000000 0.07031220577337 0.91666666666667 208.980 > 4 36 Bi 0.50000000000000 0.07031220577337 0.91666666666667 208.980 > 4 37 Bi 0.00000000000000 0.92968779422663 0.08333333333333 208.980 > 3 38 Bi 0.50000000000000 0.92968779422663 0.08333333333333 208.980 > 3 39 Bi 0.00000000000000 0.92968779422663 0.41666666666667 208.980 > 3 40 Bi 0.50000000000000 0.92968779422663 0.41666666666667 208.980 > 3 41 Bi 0.00000000000000 0.92968779422663 0.75000000000000 208.980 > 3 42 Bi 0.50000000000000 0.92968779422663 0.75000000000000 208.980 > 3 43 Bi 0.25000000000000 0.57031220577337 0.25000000000000 208.980 > 4 44 Bi 0.75000000000000 0.57031220577337 0.25000000000000 208.980 > 4 45 Bi 0.25000000000000 0.57031220577337 0.58333333333333 208.980 > 4 46 Bi 0.75000000000000 0.57031220577337 0.58333333333333 208.980 > 4 47 Bi 0.25000000000000 0.57031220577337 0.91666666666667 208.980 > 4 48 Bi 0.75000000000000 0.57031220577337 0.91666666666667 208.980 > 4 *49 I 0.25000000000000 0.24759990897834 0.25000000000000 126.904 > 5 50 I 0.75000000000000 0.24759990897834 0.25000000000000 126.904 > 5 51 I 0.25000000000000 0.24759990897834 0.58333333333333 126.904 > 5 52 I 0.75000000000000 0.24759990897834 0.58333333333333 126.904 > 5 53 I 0.25000000000000 0.24759990897834 0.91666666666667 126.904 > 5 54 I 0.75000000000000 0.24759990897834 0.91666666666667 126.904 > 5 55 I 0.00000000000000 0.25240009102166 0.08333333333333 126.904 > 6 56 I 0.50000000000000 0.25240009102166 0.08333333333333 126.904 > 6 57 I 0.00000000000000 0.25240009102166 0.41666666666667 126.904 > 6 58 I 0.50000000000000 0.25240009102166 0.41666666666667 126.904 > 6 59 I 0.00000000000000 0.25240009102166 0.75000000000000 126.904 > 6 60 I 0.50000000000000 0.25240009102166 0.75000000000000 126.904 > 6 61 I 0.00000000000000 0.74759990897835 0.25000000000000 126.904 > 5 62 I 0.50000000000000 0.74759990897835 0.25000000000000 126.904 > 5 63 I 0.00000000000000 0.74759990897835 0.58333333333333 126.904 > 5 64 I 0.50000000000000 0.74759990897835 0.58333333333333 126.904 > 5 65 I 0.00000000000000 0.74759990897835 0.91666666666667 126.904 > 5 66 I 0.50000000000000 0.74759990897835 0.91666666666667 126.904 > 5 67 I 0.25000000000000 0.75240009102165 0.08333333333333 126.904 > 6 68 I 0.75000000000000 0.75240009102165 0.08333333333333 126.904 > 6 69 I 0.25000000000000 0.75240009102165 0.41666666666667 126.904 > 6 70 I 0.75000000000000 0.75240009102165 0.41666666666667 126.904 > 6 71 I 0.25000000000000 0.75240009102165 0.75000000000000 126.904 > 6 72 I 0.75000000000000 0.75240009102165 0.75000000000000 126.904 > 6 *73 O 0.38797529519485 0.00000000000000 0.16666666666667 15.999 > 7 74 O 0.88797529519485 0.00000000000000 0.16666666666667 15.999 > 7 75 O 0.38797529519485 0.00000000000000 0.50000000000000 15.999 > 7 76 O 0.88797529519485 0.00000000000000 0.50000000000000 15.999 > 7 77 O 0.38797529519485 0.00000000000000 0.83333333333333 15.999 > 7 78 O 0.88797529519485 0.00000000000000 0.83333333333333 15.999 > 7 79 O 0.11202470480515 0.00000000000000 0.16666666666667 15.999 > 8 80 O 0.61202470480515 0.00000000000000 0.16666666666667 15.999 > 8 81 O 0.11202470480515 0.00000000000000 0.50000000000000 15.999 > 8 82 O 0.61202470480515 0.00000000000000 0.50000000000000 15.999 > 8 83 O 0.11202470480515 0.00000000000000 0.83333333333333 15.999 > 8 84 O 0.61202470480515 0.00000000000000 0.83333333333333 15.999 > 8 85 O 0.11202470480515 0.00000000000000 0.00000000000000 15.999 > 9 86 O 0.61202470480515 0.00000000000000 0.00000000000000 15.999 > 9 87 O 0.11202470480515 0.00000000000000 0.33333333333333 15.999 > 9 88 O 0.61202470480515 0.00000000000000 0.33333333333333 15.999 > 9 89 O 0.11202470480515 0.00000000000000 0.66666666666667 15.999 > 9 90 O 0.61202470480515 0.00000000000000 0.66666666666667 15.999 > 9 91 O 0.38797529519485 0.00000000000000 0.00000000000000 15.999 > 10 92 O 0.88797529519485 0.00000000000000 0.00000000000000 15.999 > 10 93 O 0.38797529519485 0.00000000000000 0.33333333333333 15.999 > 10 94 O 0.88797529519485 0.00000000000000 0.33333333333333 15.999 > 10 95 O 0.38797529519485 0.00000000000000 0.66666666666667 15.999 > 10 96 O 0.88797529519485 0.00000000000000 0.66666666666667 15.999 > 10 97 O 0.13797529519485 0.50000000000000 0.16666666666667 15.999 > 7 98 O 0.63797529519485 0.50000000000000 0.16666666666667 15.999 > 7 99 O 0.13797529519485 0.50000000000000 0.50000000000000 15.999 > 7 100 O 0.63797529519485 0.50000000000000 0.50000000000000 15.999 > 7 101 O 0.13797529519485 0.50000000000000 0.83333333333333 15.999 > 7 102 O 0.63797529519485 0.50000000000000 0.83333333333333 15.999 > 7 103 O 0.36202470480515 0.50000000000000 0.16666666666667 15.999 > 8 104 O 0.86202470480515 0.50000000000000 0.16666666666667 15.999 > 8 105 O 0.36202470480515 0.50000000000000 0.50000000000000 15.999 > 8 106 O 0.86202470480515 0.50000000000000 0.50000000000000 15.999 > 8 107 O 0.36202470480515 0.50000000000000 0.83333333333333 15.999 > 8 108 O 0.86202470480515 0.50000000000000 0.83333333333333 15.999 > 8 109 O 0.36202470480515 0.50000000000000 0.00000000000000 15.999 > 9 110 O 0.86202470480515 0.50000000000000 0.00000000000000 15.999 > 9 111 O 0.36202470480515 0.50000000000000 0.33333333333333 15.999 > 9 112 O 0.86202470480515 0.50000000000000 0.33333333333333 15.999 > 9 113 O 0.36202470480515 0.50000000000000 0.66666666666667 15.999 > 9 114 O 0.86202470480515 0.50000000000000 0.66666666666667 15.999 > 9 115 O 0.13797529519485 0.50000000000000 0.00000000000000 15.999 > 10 116 O 0.63797529519485 0.50000000000000 0.00000000000000 15.999 > 10 117 O 0.13797529519485 0.50000000000000 0.33333333333333 15.999 > 10 118 O 0.63797529519485 0.50000000000000 0.33333333333333 15.999 > 10 119 O 0.13797529519485 0.50000000000000 0.66666666666667 15.999 > 10 120 O 0.63797529519485 0.50000000000000 0.66666666666667 15.999 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8418494 0.0000000 0.0000000 0.0000000 4.5867528 0.0000000 0.0000000 0.0000000 5.3599553 -------------------------- Born effective charges -------------------------- 1 Ba 3.3071315 0.0000000 0.0000000 0.0000000 2.6141764 0.0000000 0.0000000 0.0000000 2.5772211 2 Ba 3.3071315 0.0000000 0.0000000 0.0000000 2.6141764 0.0000000 0.0000000 0.0000000 2.5772211 3 Bi 3.0819549 0.0000000 0.0000000 0.0000000 2.7512955 0.0000000 0.0000000 0.0000000 5.2246607 4 Bi 3.0819549 0.0000000 0.0000000 0.0000000 2.7512955 0.0000000 0.0000000 0.0000000 5.2246607 5 I -1.4239224 0.0000000 0.0000000 0.0000000 -1.4134087 0.0000000 0.0000000 0.0000000 -1.4481686 6 I -1.4239224 0.0000000 0.0000000 0.0000000 -1.4134087 0.0000000 0.0000000 0.0000000 -1.4481686 7 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 -0.3605851 0.0000000 -0.9822687 -3.1768566 8 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 -0.3605851 0.0000000 -0.9822687 -3.1768566 9 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 0.3605851 0.0000000 0.9822687 -3.1768566 10 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 0.3605851 0.0000000 0.9822687 -3.1768566 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 6366/6366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 796 Number of blocks in projector: 796 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 106 Use standard eigh solver. Tree of FC basis block matrices: - (796, 782), data: False |-- (106, 106), data: True |-- (124, 124), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (158, 156), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 160 - Time: 0.749 Solver_block: 160 / 160 - Time: 0.493 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.257 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 6366/6366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 796 Number of blocks in projector: 796 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 106 Use standard eigh solver. Tree of FC basis block matrices: - (796, 782), data: False |-- (106, 106), data: True |-- (124, 124), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (158, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:50:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:50:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.037423215000000 -6.979001615000000 0.000000000000000 b 3.037423215000000 6.979001615000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.853758570000000 Atomic positions (fractional): 1 Ba 0.60284934036534 0.39715065963466 0.75000000000000 137.327 2 Ba 0.39715065963466 0.60284934036534 0.25000000000000 137.327 3 Bi 0.07031220577337 0.92968779422663 0.25000000000000 208.980 4 Bi 0.92968779422663 0.07031220577337 0.75000000000000 208.980 5 I 0.25240009102166 0.74759990897834 0.75000000000000 126.904 6 I 0.74759990897834 0.25240009102166 0.25000000000000 126.904 7 O 0.77595059038970 0.77595059038970 0.50000000000000 15.999 8 O 0.22404940961030 0.22404940961030 0.50000000000000 15.999 9 O 0.22404940961030 0.22404940961030 0.00000000000000 15.999 10 O 0.77595059038970 0.77595059038970 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.149692860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.958003229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.561275710000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.39715065963466 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.39715065963466 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.39715065963466 0.58333333333333 137.327 > 1 4 Ba 0.50000000000000 0.39715065963466 0.58333333333333 137.327 > 1 5 Ba 0.00000000000000 0.39715065963466 0.91666666666667 137.327 > 1 6 Ba 0.50000000000000 0.39715065963466 0.91666666666667 137.327 > 1 7 Ba 0.25000000000000 0.10284934036534 0.08333333333333 137.327 > 7 8 Ba 0.75000000000000 0.10284934036534 0.08333333333333 137.327 > 7 9 Ba 0.25000000000000 0.10284934036534 0.41666666666667 137.327 > 7 10 Ba 0.75000000000000 0.10284934036534 0.41666666666667 137.327 > 7 11 Ba 0.25000000000000 0.10284934036534 0.75000000000000 137.327 > 7 12 Ba 0.75000000000000 0.10284934036534 0.75000000000000 137.327 > 7 13 Ba 0.25000000000000 0.89715065963466 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.89715065963466 0.25000000000000 137.327 > 1 15 Ba 0.25000000000000 0.89715065963466 0.58333333333333 137.327 > 1 16 Ba 0.75000000000000 0.89715065963466 0.58333333333333 137.327 > 1 17 Ba 0.25000000000000 0.89715065963466 0.91666666666667 137.327 > 1 18 Ba 0.75000000000000 0.89715065963466 0.91666666666667 137.327 > 1 19 Ba 0.00000000000000 0.60284934036534 0.08333333333333 137.327 > 7 20 Ba 0.50000000000000 0.60284934036534 0.08333333333333 137.327 > 7 21 Ba 0.00000000000000 0.60284934036534 0.41666666666667 137.327 > 7 22 Ba 0.50000000000000 0.60284934036534 0.41666666666667 137.327 > 7 23 Ba 0.00000000000000 0.60284934036534 0.75000000000000 137.327 > 7 24 Ba 0.50000000000000 0.60284934036534 0.75000000000000 137.327 > 7 25 Bi 0.25000000000000 0.42968779422663 0.08333333333333 208.980 > 25 26 Bi 0.75000000000000 0.42968779422663 0.08333333333333 208.980 > 25 27 Bi 0.25000000000000 0.42968779422663 0.41666666666667 208.980 > 25 28 Bi 0.75000000000000 0.42968779422663 0.41666666666667 208.980 > 25 29 Bi 0.25000000000000 0.42968779422663 0.75000000000000 208.980 > 25 30 Bi 0.75000000000000 0.42968779422663 0.75000000000000 208.980 > 25 31 Bi 0.00000000000000 0.07031220577337 0.25000000000000 208.980 > 31 32 Bi 0.50000000000000 0.07031220577337 0.25000000000000 208.980 > 31 33 Bi 0.00000000000000 0.07031220577337 0.58333333333333 208.980 > 31 34 Bi 0.50000000000000 0.07031220577337 0.58333333333333 208.980 > 31 35 Bi 0.00000000000000 0.07031220577337 0.91666666666667 208.980 > 31 36 Bi 0.50000000000000 0.07031220577337 0.91666666666667 208.980 > 31 37 Bi 0.00000000000000 0.92968779422663 0.08333333333333 208.980 > 25 38 Bi 0.50000000000000 0.92968779422663 0.08333333333333 208.980 > 25 39 Bi 0.00000000000000 0.92968779422663 0.41666666666667 208.980 > 25 40 Bi 0.50000000000000 0.92968779422663 0.41666666666667 208.980 > 25 41 Bi 0.00000000000000 0.92968779422663 0.75000000000000 208.980 > 25 42 Bi 0.50000000000000 0.92968779422663 0.75000000000000 208.980 > 25 43 Bi 0.25000000000000 0.57031220577337 0.25000000000000 208.980 > 31 44 Bi 0.75000000000000 0.57031220577337 0.25000000000000 208.980 > 31 45 Bi 0.25000000000000 0.57031220577337 0.58333333333333 208.980 > 31 46 Bi 0.75000000000000 0.57031220577337 0.58333333333333 208.980 > 31 47 Bi 0.25000000000000 0.57031220577337 0.91666666666667 208.980 > 31 48 Bi 0.75000000000000 0.57031220577337 0.91666666666667 208.980 > 31 49 I 0.25000000000000 0.24759990897834 0.25000000000000 126.904 > 49 50 I 0.75000000000000 0.24759990897834 0.25000000000000 126.904 > 49 51 I 0.25000000000000 0.24759990897834 0.58333333333333 126.904 > 49 52 I 0.75000000000000 0.24759990897834 0.58333333333333 126.904 > 49 53 I 0.25000000000000 0.24759990897834 0.91666666666667 126.904 > 49 54 I 0.75000000000000 0.24759990897834 0.91666666666667 126.904 > 49 55 I 0.00000000000000 0.25240009102166 0.08333333333333 126.904 > 55 56 I 0.50000000000000 0.25240009102166 0.08333333333333 126.904 > 55 57 I 0.00000000000000 0.25240009102166 0.41666666666667 126.904 > 55 58 I 0.50000000000000 0.25240009102166 0.41666666666667 126.904 > 55 59 I 0.00000000000000 0.25240009102166 0.75000000000000 126.904 > 55 60 I 0.50000000000000 0.25240009102166 0.75000000000000 126.904 > 55 61 I 0.00000000000000 0.74759990897835 0.25000000000000 126.904 > 49 62 I 0.50000000000000 0.74759990897835 0.25000000000000 126.904 > 49 63 I 0.00000000000000 0.74759990897835 0.58333333333333 126.904 > 49 64 I 0.50000000000000 0.74759990897835 0.58333333333333 126.904 > 49 65 I 0.00000000000000 0.74759990897835 0.91666666666667 126.904 > 49 66 I 0.50000000000000 0.74759990897835 0.91666666666667 126.904 > 49 67 I 0.25000000000000 0.75240009102165 0.08333333333333 126.904 > 55 68 I 0.75000000000000 0.75240009102165 0.08333333333333 126.904 > 55 69 I 0.25000000000000 0.75240009102165 0.41666666666667 126.904 > 55 70 I 0.75000000000000 0.75240009102165 0.41666666666667 126.904 > 55 71 I 0.25000000000000 0.75240009102165 0.75000000000000 126.904 > 55 72 I 0.75000000000000 0.75240009102165 0.75000000000000 126.904 > 55 73 O 0.38797529519485 0.00000000000000 0.16666666666667 15.999 > 73 74 O 0.88797529519485 0.00000000000000 0.16666666666667 15.999 > 73 75 O 0.38797529519485 0.00000000000000 0.50000000000000 15.999 > 73 76 O 0.88797529519485 0.00000000000000 0.50000000000000 15.999 > 73 77 O 0.38797529519485 0.00000000000000 0.83333333333333 15.999 > 73 78 O 0.88797529519485 0.00000000000000 0.83333333333333 15.999 > 73 79 O 0.11202470480515 0.00000000000000 0.16666666666667 15.999 > 79 80 O 0.61202470480515 0.00000000000000 0.16666666666667 15.999 > 79 81 O 0.11202470480515 0.00000000000000 0.50000000000000 15.999 > 79 82 O 0.61202470480515 0.00000000000000 0.50000000000000 15.999 > 79 83 O 0.11202470480515 0.00000000000000 0.83333333333333 15.999 > 79 84 O 0.61202470480515 0.00000000000000 0.83333333333333 15.999 > 79 85 O 0.11202470480515 0.00000000000000 0.00000000000000 15.999 > 85 86 O 0.61202470480515 0.00000000000000 0.00000000000000 15.999 > 85 87 O 0.11202470480515 0.00000000000000 0.33333333333333 15.999 > 85 88 O 0.61202470480515 0.00000000000000 0.33333333333333 15.999 > 85 89 O 0.11202470480515 0.00000000000000 0.66666666666667 15.999 > 85 90 O 0.61202470480515 0.00000000000000 0.66666666666667 15.999 > 85 91 O 0.38797529519485 0.00000000000000 0.00000000000000 15.999 > 91 92 O 0.88797529519485 0.00000000000000 0.00000000000000 15.999 > 91 93 O 0.38797529519485 0.00000000000000 0.33333333333333 15.999 > 91 94 O 0.88797529519485 0.00000000000000 0.33333333333333 15.999 > 91 95 O 0.38797529519485 0.00000000000000 0.66666666666667 15.999 > 91 96 O 0.88797529519485 0.00000000000000 0.66666666666667 15.999 > 91 97 O 0.13797529519485 0.50000000000000 0.16666666666667 15.999 > 73 98 O 0.63797529519485 0.50000000000000 0.16666666666667 15.999 > 73 99 O 0.13797529519485 0.50000000000000 0.50000000000000 15.999 > 73 100 O 0.63797529519485 0.50000000000000 0.50000000000000 15.999 > 73 101 O 0.13797529519485 0.50000000000000 0.83333333333333 15.999 > 73 102 O 0.63797529519485 0.50000000000000 0.83333333333333 15.999 > 73 103 O 0.36202470480515 0.50000000000000 0.16666666666667 15.999 > 79 104 O 0.86202470480515 0.50000000000000 0.16666666666667 15.999 > 79 105 O 0.36202470480515 0.50000000000000 0.50000000000000 15.999 > 79 106 O 0.86202470480515 0.50000000000000 0.50000000000000 15.999 > 79 107 O 0.36202470480515 0.50000000000000 0.83333333333333 15.999 > 79 108 O 0.86202470480515 0.50000000000000 0.83333333333333 15.999 > 79 109 O 0.36202470480515 0.50000000000000 0.00000000000000 15.999 > 85 110 O 0.86202470480515 0.50000000000000 0.00000000000000 15.999 > 85 111 O 0.36202470480515 0.50000000000000 0.33333333333333 15.999 > 85 112 O 0.86202470480515 0.50000000000000 0.33333333333333 15.999 > 85 113 O 0.36202470480515 0.50000000000000 0.66666666666667 15.999 > 85 114 O 0.86202470480515 0.50000000000000 0.66666666666667 15.999 > 85 115 O 0.13797529519485 0.50000000000000 0.00000000000000 15.999 > 91 116 O 0.63797529519485 0.50000000000000 0.00000000000000 15.999 > 91 117 O 0.13797529519485 0.50000000000000 0.33333333333333 15.999 > 91 118 O 0.63797529519485 0.50000000000000 0.33333333333333 15.999 > 91 119 O 0.13797529519485 0.50000000000000 0.66666666666667 15.999 > 91 120 O 0.63797529519485 0.50000000000000 0.66666666666667 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8418494 0.0000000 0.0000000 0.0000000 4.5867528 0.0000000 0.0000000 0.0000000 5.3599553 -------------------------- Born effective charges -------------------------- 1 Ba 3.3071315 0.0000000 0.0000000 0.0000000 2.6141764 0.0000000 0.0000000 0.0000000 2.5772211 2 Ba 3.3071315 0.0000000 0.0000000 0.0000000 2.6141764 0.0000000 0.0000000 0.0000000 2.5772211 3 Bi 3.0819549 0.0000000 0.0000000 0.0000000 2.7512955 0.0000000 0.0000000 0.0000000 5.2246607 4 Bi 3.0819549 0.0000000 0.0000000 0.0000000 2.7512955 0.0000000 0.0000000 0.0000000 5.2246607 5 I -1.4239224 0.0000000 0.0000000 0.0000000 -1.4134087 0.0000000 0.0000000 0.0000000 -1.4481686 6 I -1.4239224 0.0000000 0.0000000 0.0000000 -1.4134087 0.0000000 0.0000000 0.0000000 -1.4481686 7 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 -0.3605851 0.0000000 -0.9822687 -3.1768566 8 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 -0.3605851 0.0000000 -0.9822687 -3.1768566 9 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 0.3605851 0.0000000 0.9822687 -3.1768566 10 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 0.3605851 0.0000000 0.9822687 -3.1768566 ---------------------------------------------------------------------------- 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[ 25, 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[ 49, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 10:50:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:50:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.037423215000000 -6.979001615000000 0.000000000000000 b 3.037423215000000 6.979001615000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.853758570000000 Atomic positions (fractional): 1 Ba 0.60284934036534 0.39715065963466 0.75000000000000 137.327 2 Ba 0.39715065963466 0.60284934036534 0.25000000000000 137.327 3 Bi 0.07031220577337 0.92968779422663 0.25000000000000 208.980 4 Bi 0.92968779422663 0.07031220577337 0.75000000000000 208.980 5 I 0.25240009102166 0.74759990897834 0.75000000000000 126.904 6 I 0.74759990897834 0.25240009102166 0.25000000000000 126.904 7 O 0.77595059038970 0.77595059038970 0.50000000000000 15.999 8 O 0.22404940961030 0.22404940961030 0.50000000000000 15.999 9 O 0.22404940961030 0.22404940961030 0.00000000000000 15.999 10 O 0.77595059038970 0.77595059038970 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.149692860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.958003229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.561275710000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.39715065963466 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.39715065963466 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.39715065963466 0.58333333333333 137.327 > 1 4 Ba 0.50000000000000 0.39715065963466 0.58333333333333 137.327 > 1 5 Ba 0.00000000000000 0.39715065963466 0.91666666666667 137.327 > 1 6 Ba 0.50000000000000 0.39715065963466 0.91666666666667 137.327 > 1 7 Ba 0.25000000000000 0.10284934036534 0.08333333333333 137.327 > 7 8 Ba 0.75000000000000 0.10284934036534 0.08333333333333 137.327 > 7 9 Ba 0.25000000000000 0.10284934036534 0.41666666666667 137.327 > 7 10 Ba 0.75000000000000 0.10284934036534 0.41666666666667 137.327 > 7 11 Ba 0.25000000000000 0.10284934036534 0.75000000000000 137.327 > 7 12 Ba 0.75000000000000 0.10284934036534 0.75000000000000 137.327 > 7 13 Ba 0.25000000000000 0.89715065963466 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.89715065963466 0.25000000000000 137.327 > 1 15 Ba 0.25000000000000 0.89715065963466 0.58333333333333 137.327 > 1 16 Ba 0.75000000000000 0.89715065963466 0.58333333333333 137.327 > 1 17 Ba 0.25000000000000 0.89715065963466 0.91666666666667 137.327 > 1 18 Ba 0.75000000000000 0.89715065963466 0.91666666666667 137.327 > 1 19 Ba 0.00000000000000 0.60284934036534 0.08333333333333 137.327 > 7 20 Ba 0.50000000000000 0.60284934036534 0.08333333333333 137.327 > 7 21 Ba 0.00000000000000 0.60284934036534 0.41666666666667 137.327 > 7 22 Ba 0.50000000000000 0.60284934036534 0.41666666666667 137.327 > 7 23 Ba 0.00000000000000 0.60284934036534 0.75000000000000 137.327 > 7 24 Ba 0.50000000000000 0.60284934036534 0.75000000000000 137.327 > 7 25 Bi 0.25000000000000 0.42968779422663 0.08333333333333 208.980 > 25 26 Bi 0.75000000000000 0.42968779422663 0.08333333333333 208.980 > 25 27 Bi 0.25000000000000 0.42968779422663 0.41666666666667 208.980 > 25 28 Bi 0.75000000000000 0.42968779422663 0.41666666666667 208.980 > 25 29 Bi 0.25000000000000 0.42968779422663 0.75000000000000 208.980 > 25 30 Bi 0.75000000000000 0.42968779422663 0.75000000000000 208.980 > 25 31 Bi 0.00000000000000 0.07031220577337 0.25000000000000 208.980 > 31 32 Bi 0.50000000000000 0.07031220577337 0.25000000000000 208.980 > 31 33 Bi 0.00000000000000 0.07031220577337 0.58333333333333 208.980 > 31 34 Bi 0.50000000000000 0.07031220577337 0.58333333333333 208.980 > 31 35 Bi 0.00000000000000 0.07031220577337 0.91666666666667 208.980 > 31 36 Bi 0.50000000000000 0.07031220577337 0.91666666666667 208.980 > 31 37 Bi 0.00000000000000 0.92968779422663 0.08333333333333 208.980 > 25 38 Bi 0.50000000000000 0.92968779422663 0.08333333333333 208.980 > 25 39 Bi 0.00000000000000 0.92968779422663 0.41666666666667 208.980 > 25 40 Bi 0.50000000000000 0.92968779422663 0.41666666666667 208.980 > 25 41 Bi 0.00000000000000 0.92968779422663 0.75000000000000 208.980 > 25 42 Bi 0.50000000000000 0.92968779422663 0.75000000000000 208.980 > 25 43 Bi 0.25000000000000 0.57031220577337 0.25000000000000 208.980 > 31 44 Bi 0.75000000000000 0.57031220577337 0.25000000000000 208.980 > 31 45 Bi 0.25000000000000 0.57031220577337 0.58333333333333 208.980 > 31 46 Bi 0.75000000000000 0.57031220577337 0.58333333333333 208.980 > 31 47 Bi 0.25000000000000 0.57031220577337 0.91666666666667 208.980 > 31 48 Bi 0.75000000000000 0.57031220577337 0.91666666666667 208.980 > 31 49 I 0.25000000000000 0.24759990897834 0.25000000000000 126.904 > 49 50 I 0.75000000000000 0.24759990897834 0.25000000000000 126.904 > 49 51 I 0.25000000000000 0.24759990897834 0.58333333333333 126.904 > 49 52 I 0.75000000000000 0.24759990897834 0.58333333333333 126.904 > 49 53 I 0.25000000000000 0.24759990897834 0.91666666666667 126.904 > 49 54 I 0.75000000000000 0.24759990897834 0.91666666666667 126.904 > 49 55 I 0.00000000000000 0.25240009102166 0.08333333333333 126.904 > 55 56 I 0.50000000000000 0.25240009102166 0.08333333333333 126.904 > 55 57 I 0.00000000000000 0.25240009102166 0.41666666666667 126.904 > 55 58 I 0.50000000000000 0.25240009102166 0.41666666666667 126.904 > 55 59 I 0.00000000000000 0.25240009102166 0.75000000000000 126.904 > 55 60 I 0.50000000000000 0.25240009102166 0.75000000000000 126.904 > 55 61 I 0.00000000000000 0.74759990897835 0.25000000000000 126.904 > 49 62 I 0.50000000000000 0.74759990897835 0.25000000000000 126.904 > 49 63 I 0.00000000000000 0.74759990897835 0.58333333333333 126.904 > 49 64 I 0.50000000000000 0.74759990897835 0.58333333333333 126.904 > 49 65 I 0.00000000000000 0.74759990897835 0.91666666666667 126.904 > 49 66 I 0.50000000000000 0.74759990897835 0.91666666666667 126.904 > 49 67 I 0.25000000000000 0.75240009102165 0.08333333333333 126.904 > 55 68 I 0.75000000000000 0.75240009102165 0.08333333333333 126.904 > 55 69 I 0.25000000000000 0.75240009102165 0.41666666666667 126.904 > 55 70 I 0.75000000000000 0.75240009102165 0.41666666666667 126.904 > 55 71 I 0.25000000000000 0.75240009102165 0.75000000000000 126.904 > 55 72 I 0.75000000000000 0.75240009102165 0.75000000000000 126.904 > 55 73 O 0.38797529519485 0.00000000000000 0.16666666666667 15.999 > 73 74 O 0.88797529519485 0.00000000000000 0.16666666666667 15.999 > 73 75 O 0.38797529519485 0.00000000000000 0.50000000000000 15.999 > 73 76 O 0.88797529519485 0.00000000000000 0.50000000000000 15.999 > 73 77 O 0.38797529519485 0.00000000000000 0.83333333333333 15.999 > 73 78 O 0.88797529519485 0.00000000000000 0.83333333333333 15.999 > 73 79 O 0.11202470480515 0.00000000000000 0.16666666666667 15.999 > 79 80 O 0.61202470480515 0.00000000000000 0.16666666666667 15.999 > 79 81 O 0.11202470480515 0.00000000000000 0.50000000000000 15.999 > 79 82 O 0.61202470480515 0.00000000000000 0.50000000000000 15.999 > 79 83 O 0.11202470480515 0.00000000000000 0.83333333333333 15.999 > 79 84 O 0.61202470480515 0.00000000000000 0.83333333333333 15.999 > 79 85 O 0.11202470480515 0.00000000000000 0.00000000000000 15.999 > 85 86 O 0.61202470480515 0.00000000000000 0.00000000000000 15.999 > 85 87 O 0.11202470480515 0.00000000000000 0.33333333333333 15.999 > 85 88 O 0.61202470480515 0.00000000000000 0.33333333333333 15.999 > 85 89 O 0.11202470480515 0.00000000000000 0.66666666666667 15.999 > 85 90 O 0.61202470480515 0.00000000000000 0.66666666666667 15.999 > 85 91 O 0.38797529519485 0.00000000000000 0.00000000000000 15.999 > 91 92 O 0.88797529519485 0.00000000000000 0.00000000000000 15.999 > 91 93 O 0.38797529519485 0.00000000000000 0.33333333333333 15.999 > 91 94 O 0.88797529519485 0.00000000000000 0.33333333333333 15.999 > 91 95 O 0.38797529519485 0.00000000000000 0.66666666666667 15.999 > 91 96 O 0.88797529519485 0.00000000000000 0.66666666666667 15.999 > 91 97 O 0.13797529519485 0.50000000000000 0.16666666666667 15.999 > 73 98 O 0.63797529519485 0.50000000000000 0.16666666666667 15.999 > 73 99 O 0.13797529519485 0.50000000000000 0.50000000000000 15.999 > 73 100 O 0.63797529519485 0.50000000000000 0.50000000000000 15.999 > 73 101 O 0.13797529519485 0.50000000000000 0.83333333333333 15.999 > 73 102 O 0.63797529519485 0.50000000000000 0.83333333333333 15.999 > 73 103 O 0.36202470480515 0.50000000000000 0.16666666666667 15.999 > 79 104 O 0.86202470480515 0.50000000000000 0.16666666666667 15.999 > 79 105 O 0.36202470480515 0.50000000000000 0.50000000000000 15.999 > 79 106 O 0.86202470480515 0.50000000000000 0.50000000000000 15.999 > 79 107 O 0.36202470480515 0.50000000000000 0.83333333333333 15.999 > 79 108 O 0.86202470480515 0.50000000000000 0.83333333333333 15.999 > 79 109 O 0.36202470480515 0.50000000000000 0.00000000000000 15.999 > 85 110 O 0.86202470480515 0.50000000000000 0.00000000000000 15.999 > 85 111 O 0.36202470480515 0.50000000000000 0.33333333333333 15.999 > 85 112 O 0.86202470480515 0.50000000000000 0.33333333333333 15.999 > 85 113 O 0.36202470480515 0.50000000000000 0.66666666666667 15.999 > 85 114 O 0.86202470480515 0.50000000000000 0.66666666666667 15.999 > 85 115 O 0.13797529519485 0.50000000000000 0.00000000000000 15.999 > 91 116 O 0.63797529519485 0.50000000000000 0.00000000000000 15.999 > 91 117 O 0.13797529519485 0.50000000000000 0.33333333333333 15.999 > 91 118 O 0.63797529519485 0.50000000000000 0.33333333333333 15.999 > 91 119 O 0.13797529519485 0.50000000000000 0.66666666666667 15.999 > 91 120 O 0.63797529519485 0.50000000000000 0.66666666666667 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8418494 0.0000000 0.0000000 0.0000000 4.5867528 0.0000000 0.0000000 0.0000000 5.3599553 -------------------------- Born effective charges -------------------------- 1 Ba 3.3071315 0.0000000 0.0000000 0.0000000 2.6141764 0.0000000 0.0000000 0.0000000 2.5772211 2 Ba 3.3071315 0.0000000 0.0000000 0.0000000 2.6141764 0.0000000 0.0000000 0.0000000 2.5772211 3 Bi 3.0819549 0.0000000 0.0000000 0.0000000 2.7512955 0.0000000 0.0000000 0.0000000 5.2246607 4 Bi 3.0819549 0.0000000 0.0000000 0.0000000 2.7512955 0.0000000 0.0000000 0.0000000 5.2246607 5 I -1.4239224 0.0000000 0.0000000 0.0000000 -1.4134087 0.0000000 0.0000000 0.0000000 -1.4481686 6 I -1.4239224 0.0000000 0.0000000 0.0000000 -1.4134087 0.0000000 0.0000000 0.0000000 -1.4481686 7 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 -0.3605851 0.0000000 -0.9822687 -3.1768566 8 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 -0.3605851 0.0000000 -0.9822687 -3.1768566 9 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 0.3605851 0.0000000 0.9822687 -3.1768566 10 O -2.4825820 0.0000000 0.0000000 0.0000000 -1.9760316 0.3605851 0.0000000 0.9822687 -3.1768566 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.66, Number of G-points: 291, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 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 1.647 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 4.150 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.995 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 7.418 ( 0.000 0.000 0.000) 0.000 8.939 ( 0.000 0.000 0.000) 0.000 9.860 ( 0.000 0.000 0.000) 0.000 10.848 ( 0.000 0.000 0.000) 0.000 10.899 ( 0.000 0.000 0.000) 0.000 11.818 ( 0.000 0.000 0.000) 0.000 12.162 ( 0.000 0.000 0.000) 0.000 13.484 ( 0.000 0.000 0.000) 0.000 15.198 ( 0.000 0.000 0.000) 0.000 15.759 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 12.687 -6.466 0.000) 14.240 0.317 ( 14.192 -6.937 0.000) 15.797 0.658 ( 32.408 -5.023 0.000) 32.795 1.746 ( -1.065 0.575 0.000) 1.210 1.830 ( 6.394 9.471 0.000) 11.427 1.837 ( -0.674 0.755 0.000) 1.013 1.965 ( -6.880 -3.632 0.000) 7.779 2.059 ( -3.706 -2.767 0.000) 4.625 2.163 ( -0.374 1.106 0.000) 1.167 2.308 ( -1.944 -1.619 0.000) 2.530 2.753 ( -4.523 -0.656 0.000) 4.570 2.908 ( -2.467 -4.157 0.000) 4.834 3.077 ( 2.241 0.216 0.000) 2.251 3.217 ( -0.657 -3.677 0.000) 3.735 3.266 ( 3.522 0.117 0.000) 3.524 4.389 ( -5.123 5.844 0.000) 7.772 4.586 ( 4.020 5.690 0.000) 6.967 4.991 ( -2.877 -0.077 0.000) 2.878 6.010 ( 1.511 0.036 0.000) 1.511 6.887 ( 2.038 0.035 0.000) 2.039 7.532 ( 12.048 -0.349 0.000) 12.053 8.921 ( -1.966 -0.174 0.000) 1.974 9.945 ( 8.850 -0.085 0.000) 8.850 10.782 ( -10.704 -7.350 0.000) 12.984 11.825 ( 0.721 0.032 0.000) 0.721 12.222 ( 6.275 0.179 0.000) 6.277 13.202 ( 29.507 60.750 0.000) 67.537 13.450 ( -3.633 -0.022 0.000) 3.633 15.168 ( -3.440 -0.518 0.000) 3.479 15.882 ( -14.035 -26.242 0.000) 29.759 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 12.415 -5.153 0.000) 13.442 0.628 ( 13.966 -6.277 0.000) 15.312 1.238 ( 26.265 -3.769 0.000) 26.534 1.712 ( -2.088 1.206 0.000) 2.411 1.804 ( -2.786 0.508 0.000) 2.832 1.826 ( -9.771 -1.361 0.000) 9.866 1.889 ( 6.347 5.755 0.000) 8.567 2.005 ( -3.523 -0.983 0.000) 3.658 2.128 ( -1.633 3.464 0.000) 3.830 2.267 ( -2.507 0.912 0.000) 2.668 2.662 ( -5.686 -1.718 0.000) 5.940 2.905 ( -0.978 -3.543 0.000) 3.675 3.136 ( 4.329 1.028 0.000) 4.449 3.233 ( -0.704 -3.598 0.000) 3.666 3.355 ( 6.122 0.123 0.000) 6.123 4.222 ( -8.134 4.710 0.000) 9.399 4.600 ( 0.819 1.710 0.000) 1.896 4.918 ( -4.940 -0.113 0.000) 4.941 6.045 ( 2.200 0.050 0.000) 2.201 6.935 ( 3.070 0.067 0.000) 3.071 7.843 ( 20.728 -0.647 0.000) 20.738 8.875 ( -3.020 -0.266 0.000) 3.032 10.163 ( 14.147 -0.109 0.000) 14.148 10.583 ( -18.056 -9.326 0.000) 20.322 11.842 ( 1.078 0.043 0.000) 1.079 12.363 ( 8.316 -0.112 0.000) 8.317 13.290 ( 20.355 31.767 0.000) 37.729 13.358 ( -6.281 -0.046 0.000) 6.281 15.085 ( -6.021 -0.994 0.000) 6.103 15.817 ( -8.698 -10.199 0.000) 13.404 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 12.527 -3.322 0.000) 12.960 0.927 ( 13.767 -5.239 0.000) 14.730 1.570 ( -4.042 1.933 0.000) 4.481 1.661 ( -1.209 0.498 0.000) 1.308 1.690 ( 4.627 -2.174 0.000) 5.113 1.706 ( -7.969 0.546 0.000) 7.987 1.951 ( -2.780 -1.566 0.000) 3.191 1.994 ( 8.399 2.763 0.000) 8.842 2.063 ( -1.195 4.488 0.000) 4.644 2.220 ( -1.069 1.524 0.000) 1.861 2.591 ( -3.616 -2.091 0.000) 4.177 2.924 ( 0.029 -2.433 0.000) 2.433 3.203 ( 3.435 0.678 0.000) 3.502 3.253 ( 0.420 -2.353 0.000) 2.391 3.473 ( 6.311 0.055 0.000) 6.311 4.033 ( -8.573 3.081 0.000) 9.110 4.595 ( -0.147 0.610 0.000) 0.628 4.823 ( -5.123 -0.093 0.000) 5.124 6.083 ( 1.852 0.040 0.000) 1.852 6.989 ( 2.644 0.072 0.000) 2.645 8.263 ( 23.267 -0.566 0.000) 23.273 8.823 ( -2.668 -0.234 0.000) 2.678 10.286 ( -20.906 -7.343 0.000) 22.158 10.426 ( 13.304 -0.072 0.000) 13.305 11.860 ( 0.924 0.033 0.000) 0.924 12.504 ( 6.546 -0.202 0.000) 6.549 13.236 ( -6.507 -0.056 0.000) 6.507 13.428 ( 15.617 17.952 0.000) 23.794 14.975 ( -6.466 -1.223 0.000) 6.581 15.738 ( -5.846 -4.152 0.000) 7.170 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 12.282 -1.510 0.000) 12.374 1.209 ( 12.460 -3.653 0.000) 12.984 1.354 ( -12.509 0.645 0.000) 12.525 1.510 ( -11.206 1.989 0.000) 11.381 1.606 ( -1.390 1.192 0.000) 1.831 1.836 ( 5.041 0.329 0.000) 5.052 1.909 ( -3.177 -1.688 0.000) 3.597 2.027 ( -0.056 1.836 0.000) 1.837 2.118 ( 4.339 1.923 0.000) 4.746 2.220 ( 1.238 -0.801 0.000) 1.475 2.560 ( -1.143 -0.904 0.000) 1.457 2.935 ( -0.174 -0.773 0.000) 0.792 3.243 ( 1.430 0.573 0.000) 1.541 3.282 ( 0.735 -1.049 0.000) 1.281 3.562 ( 2.828 0.009 0.000) 2.828 3.890 ( -4.209 1.059 0.000) 4.340 4.589 ( -0.145 0.137 0.000) 0.200 4.751 ( -2.329 -0.034 0.000) 2.329 6.107 ( 0.715 0.015 0.000) 0.716 7.024 ( 1.030 0.031 0.000) 1.030 8.627 ( 13.022 -0.078 0.000) 13.022 8.789 ( -1.057 -0.093 0.000) 1.061 9.997 ( -12.122 -2.872 0.000) 12.458 10.608 ( 5.580 -0.022 0.000) 5.580 11.872 ( 0.359 0.012 0.000) 0.359 12.591 ( 2.475 -0.084 0.000) 2.477 13.144 ( -2.925 -0.027 0.000) 2.925 13.542 ( 6.340 5.986 0.000) 8.719 14.890 ( -3.050 -0.643 0.000) 3.116 15.682 ( -2.153 -1.080 0.000) 2.409 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 14.326 0.000 0.000) 14.326 0.574 ( 15.571 0.000 0.000) 15.571 1.206 ( 27.762 0.000 0.000) 27.762 1.721 ( -1.731 -0.000 0.000) 1.731 1.808 ( -3.118 -0.000 0.000) 3.118 1.812 ( -8.746 -0.000 0.000) 8.746 1.945 ( 4.037 0.000 0.000) 4.037 1.997 ( -4.043 -0.000 0.000) 4.043 2.157 ( -1.115 -0.000 0.000) 1.115 2.272 ( -1.460 -0.000 0.000) 1.460 2.647 ( -5.925 -0.000 0.000) 5.925 2.870 ( 0.078 0.000 0.000) 0.078 3.148 ( 4.012 0.000 0.000) 4.012 3.198 ( 0.127 0.000 0.000) 0.127 3.356 ( 6.078 0.000 0.000) 6.078 4.263 ( -9.574 -0.000 0.000) 9.574 4.617 ( -0.409 -0.000 0.000) 0.409 4.917 ( -4.922 -0.000 0.000) 4.922 6.045 ( 2.191 0.000 0.000) 2.191 6.936 ( 3.068 0.000 0.000) 3.068 7.837 ( 20.706 0.000 0.000) 20.706 8.873 ( -2.985 -0.000 0.000) 2.985 10.163 ( 14.173 0.000 0.000) 14.173 10.503 ( -16.195 -0.000 0.000) 16.195 11.842 ( 1.070 0.000 0.000) 1.070 12.362 ( 8.226 0.000 0.000) 8.226 13.357 ( -6.282 -0.000 0.000) 6.282 13.590 ( 5.689 0.000 0.000) 5.689 15.084 ( -5.640 -0.000 0.000) 5.640 15.705 ( -2.409 -0.000 0.000) 2.409 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 14.288 -1.090 0.000) 14.330 0.867 ( 15.277 -2.081 0.000) 15.418 1.599 ( -2.861 1.848 0.000) 3.406 1.633 ( 4.811 -2.453 0.000) 5.401 1.687 ( -0.375 0.467 0.000) 0.599 1.713 ( -7.390 0.243 0.000) 7.394 1.927 ( -3.620 -0.972 0.000) 3.748 2.038 ( 7.517 1.811 0.000) 7.733 2.116 ( -2.422 1.843 0.000) 3.043 2.236 ( -2.335 0.501 0.000) 2.388 2.564 ( -3.135 -0.997 0.000) 3.290 2.893 ( 1.467 -1.118 0.000) 1.845 3.211 ( 2.201 0.027 0.000) 2.201 3.223 ( 2.498 -0.895 0.000) 2.653 3.474 ( 6.265 0.025 0.000) 6.265 4.070 ( -10.141 1.324 0.000) 10.227 4.603 ( -0.724 0.307 0.000) 0.786 4.822 ( -5.083 -0.036 0.000) 5.083 6.083 ( 1.834 0.016 0.000) 1.834 6.990 ( 2.624 0.028 0.000) 2.624 8.254 ( 23.437 -0.380 0.000) 23.440 8.820 ( -2.578 -0.092 0.000) 2.580 10.200 ( -17.609 -2.956 0.000) 17.855 10.425 ( 13.346 -0.029 0.000) 13.346 11.861 ( 0.909 0.013 0.000) 0.909 12.502 ( 6.601 -0.082 0.000) 6.601 13.235 ( -6.495 -0.022 0.000) 6.495 13.645 ( 4.494 7.734 0.000) 8.945 14.974 ( -5.585 0.506 0.000) 5.608 15.675 ( -2.501 -2.731 0.000) 3.703 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 13.506 -0.807 0.000) 13.530 1.159 ( 14.400 -2.351 0.000) 14.591 1.367 ( -12.276 0.801 0.000) 12.302 1.537 ( -10.508 1.325 0.000) 10.591 1.620 ( -2.809 0.620 0.000) 2.877 1.837 ( 6.035 0.061 0.000) 6.035 1.880 ( -2.494 -1.752 0.000) 3.047 2.052 ( -2.946 1.153 0.000) 3.164 2.152 ( 1.708 2.167 0.000) 2.759 2.206 ( 1.939 -0.968 0.000) 2.167 2.547 ( 0.241 -0.672 0.000) 0.714 2.928 ( 1.515 -0.154 0.000) 1.523 3.239 ( 0.213 -1.078 0.000) 1.099 3.274 ( 2.337 0.237 0.000) 2.350 3.563 ( 2.815 0.015 0.000) 2.815 3.906 ( -5.739 0.833 0.000) 5.799 4.590 ( -0.418 0.078 0.000) 0.425 4.750 ( -2.277 -0.022 0.000) 2.277 6.107 ( 0.693 0.009 0.000) 0.693 7.024 ( 0.984 0.020 0.000) 0.984 8.621 ( 12.978 -0.450 0.000) 12.986 8.787 ( -0.920 -0.061 0.000) 0.922 9.961 ( -7.628 -1.592 0.000) 7.793 10.608 ( 5.615 -0.015 0.000) 5.615 11.873 ( 0.341 0.008 0.000) 0.341 12.589 ( 2.593 -0.064 0.000) 2.593 13.144 ( -2.886 -0.018 0.000) 2.887 13.616 ( -3.804 3.063 0.000) 4.883 14.898 ( -1.266 1.259 0.000) 1.785 15.662 ( -0.374 -1.280 0.000) 1.334 ======================= Grid point 13 (9/125) ======================= q-point: (-0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -10.137 1.509 0.000) 10.249 1.266 ( -9.604 3.268 0.000) 10.145 1.352 ( 12.562 0.353 0.000) 12.567 1.479 ( 11.361 -1.656 0.000) 11.481 1.583 ( -1.002 -1.576 0.000) 1.868 1.823 ( -4.066 -1.167 0.000) 4.230 1.930 ( 3.936 1.006 0.000) 4.063 1.998 ( -3.062 -1.754 0.000) 3.528 2.096 ( -5.149 -0.741 0.000) 5.202 2.231 ( -1.896 0.610 0.000) 1.992 2.573 ( 2.474 0.689 0.000) 2.568 2.951 ( 1.550 1.138 0.000) 1.922 3.232 ( -1.485 -0.698 0.000) 1.641 3.294 ( -0.035 0.381 0.000) 0.383 3.562 ( -2.842 0.006 0.000) 2.842 3.876 ( 2.493 -0.678 0.000) 2.583 4.586 ( -0.105 -0.141 0.000) 0.176 4.751 ( 2.389 0.031 0.000) 2.389 6.107 ( -0.741 -0.014 0.000) 0.741 7.023 ( -1.082 -0.028 0.000) 1.082 8.623 ( -12.905 -0.466 0.000) 12.914 8.790 ( 1.213 0.081 0.000) 1.216 10.046 ( 16.914 2.916 0.000) 17.163 10.609 ( -5.540 0.018 0.000) 5.540 11.872 ( -0.379 -0.009 0.000) 0.379 12.592 ( -2.343 0.059 0.000) 2.343 13.145 ( 2.968 0.024 0.000) 2.968 13.440 ( -16.608 -6.158 0.000) 17.713 14.917 ( 4.740 2.412 0.000) 5.319 15.694 ( 3.623 0.335 0.000) 3.638 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -9.209 5.025 0.000) 10.491 1.021 ( -11.674 6.064 0.000) 13.155 1.533 ( 2.215 -2.716 0.000) 3.505 1.639 ( 5.214 -1.695 0.000) 5.483 1.698 ( 9.192 -0.362 0.000) 9.199 1.726 ( -5.129 1.444 0.000) 5.328 1.949 ( -7.301 -0.190 0.000) 7.303 1.983 ( -0.898 -5.307 0.000) 5.382 1.995 ( 1.167 1.743 0.000) 2.098 2.188 ( -1.299 -2.529 0.000) 2.843 2.624 ( 4.146 1.902 0.000) 4.562 2.963 ( 1.082 2.296 0.000) 2.538 3.197 ( -2.940 0.111 0.000) 2.942 3.283 ( 0.254 1.065 0.000) 1.095 3.472 ( -6.382 -0.048 0.000) 6.382 3.982 ( 6.599 -2.978 0.000) 7.240 4.586 ( -0.362 -0.507 0.000) 0.623 4.825 ( 5.184 0.106 0.000) 5.185 6.082 ( -1.878 -0.046 0.000) 1.879 6.988 ( -2.676 -0.082 0.000) 2.678 8.269 ( -23.000 0.143 0.000) 23.001 8.827 ( 2.805 0.266 0.000) 2.817 10.415 ( 25.280 8.259 0.000) 26.595 10.427 ( -13.240 0.082 0.000) 13.240 11.860 ( -0.947 -0.037 0.000) 0.948 12.508 ( -6.450 0.221 0.000) 6.453 13.128 ( -27.260 -18.140 0.000) 32.744 13.237 ( 6.524 0.064 0.000) 6.525 15.012 ( 7.421 3.067 0.000) 8.029 15.791 ( 8.175 2.438 0.000) 8.531 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -8.215 9.054 0.000) 12.225 0.754 ( -10.963 8.866 0.000) 14.099 1.311 ( -22.210 4.657 0.000) 22.693 1.670 ( 0.356 -4.575 0.000) 4.589 1.793 ( 1.587 -0.837 0.000) 1.795 1.794 ( -2.268 -3.575 0.000) 4.234 1.861 ( 5.873 1.509 0.000) 6.063 2.027 ( 2.439 1.706 0.000) 2.977 2.056 ( 3.060 -5.203 0.000) 6.036 2.238 ( 3.667 -2.771 0.000) 4.596 2.695 ( 5.282 2.164 0.000) 5.709 2.960 ( 1.325 2.951 0.000) 3.235 3.123 ( -4.927 -0.534 0.000) 4.956 3.293 ( 2.282 3.283 0.000) 3.998 3.353 ( -6.236 -0.179 0.000) 6.239 4.135 ( 5.704 -5.523 0.000) 7.939 4.575 ( -1.744 -1.179 0.000) 2.105 4.920 ( 4.985 0.174 0.000) 4.989 6.044 ( -2.223 -0.077 0.000) 2.225 6.934 ( -3.075 -0.104 0.000) 3.077 7.852 ( -20.923 0.405 0.000) 20.927 8.881 ( 3.110 0.408 0.000) 3.137 10.166 ( -14.082 0.166 0.000) 14.083 10.766 ( 20.785 12.593 0.000) 24.302 11.841 ( -1.100 -0.066 0.000) 1.102 12.364 ( -8.891 -0.059 0.000) 8.891 12.760 ( -34.152 -31.491 0.000) 46.455 13.359 ( 6.279 0.071 0.000) 6.279 15.121 ( 6.722 3.148 0.000) 7.422 15.949 ( 12.691 5.870 0.000) 13.983 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -8.273 11.882 0.000) 14.479 0.484 ( -8.906 12.395 0.000) 15.262 0.798 ( -24.788 11.527 0.000) 27.337 1.670 ( -6.525 -8.060 0.000) 10.371 1.759 ( -0.420 -0.351 0.000) 0.548 1.813 ( -0.106 -2.246 0.000) 2.249 2.014 ( 6.354 2.791 0.000) 6.940 2.074 ( 7.117 -0.846 0.000) 7.167 2.132 ( 1.481 -2.615 0.000) 3.005 2.321 ( 2.828 -0.354 0.000) 2.850 2.771 ( 4.146 1.524 0.000) 4.417 2.962 ( -0.831 1.815 0.000) 1.997 3.066 ( 0.807 -1.200 0.000) 1.447 3.262 ( -3.593 -0.297 0.000) 3.605 3.305 ( 3.179 5.806 0.000) 6.619 4.247 ( -1.169 -8.660 0.000) 8.739 4.530 ( -4.499 -1.366 0.000) 4.702 4.993 ( 2.897 0.196 0.000) 2.903 6.008 ( -1.522 -0.091 0.000) 1.525 6.886 ( -2.034 -0.089 0.000) 2.036 7.537 ( -12.494 0.132 0.000) 12.494 8.926 ( 2.002 0.441 0.000) 2.050 9.947 ( -8.817 0.214 0.000) 8.819 10.938 ( 7.232 10.181 0.000) 12.488 11.824 ( -0.732 -0.080 0.000) 0.736 12.200 ( -11.994 -6.514 0.000) 13.649 12.364 ( -37.972 -32.100 0.000) 49.722 13.451 ( 3.629 0.056 0.000) 3.629 15.197 ( 4.007 2.845 0.000) 4.914 16.169 ( 18.250 8.994 0.000) 20.346 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( -0.000 13.213 0.000) 13.213 0.267 ( -0.000 16.373 0.000) 16.373 0.363 ( -0.000 22.493 0.000) 22.493 1.614 ( 0.000 -3.861 0.000) 3.861 1.761 ( -0.000 0.079 0.000) 0.079 1.830 ( 0.000 -1.994 0.000) 1.994 2.030 ( -0.000 1.647 0.000) 1.647 2.158 ( 0.000 -1.329 0.000) 1.329 2.274 ( 0.000 -3.418 0.000) 3.418 2.322 ( -0.000 0.648 0.000) 0.648 2.803 ( -0.000 0.953 0.000) 0.953 2.915 ( 0.000 -0.072 0.000) 0.072 3.162 ( 0.000 -4.268 0.000) 4.268 3.231 ( 0.000 -0.265 0.000) 0.265 3.346 ( -0.000 3.212 0.000) 3.212 4.149 ( 0.000 -0.198 0.000) 0.198 4.478 ( -0.000 0.223 0.000) 0.223 5.018 ( -0.000 0.157 0.000) 0.157 5.994 ( 0.000 -0.075 0.000) 0.075 6.867 ( 0.000 -0.063 0.000) 0.063 7.417 ( 0.000 -0.079 0.000) 0.079 8.942 ( -0.000 0.348 0.000) 0.348 9.862 ( -0.000 0.179 0.000) 0.179 10.901 ( -0.000 0.249 0.000) 0.249 11.818 ( 0.000 -0.066 0.000) 0.066 11.839 ( 0.000 -1.491 0.000) 1.491 12.162 ( -0.000 0.002 0.000) 0.002 13.484 ( -0.000 0.038 0.000) 0.038 15.215 ( -0.000 2.120 0.000) 2.120 16.414 ( 0.000 -0.969 0.000) 0.969 ======================= Grid point 20 (14/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 13.869 0.000 0.000) 13.869 1.140 ( 15.099 0.000 0.000) 15.099 1.375 ( -12.107 -0.000 0.000) 12.107 1.548 ( -10.150 -0.000 0.000) 10.150 1.625 ( -3.245 -0.000 0.000) 3.245 1.840 ( 7.239 0.000 0.000) 7.239 1.862 ( -3.085 -0.000 0.000) 3.085 2.061 ( -4.159 -0.000 0.000) 4.159 2.177 ( -4.228 -0.000 0.000) 4.228 2.192 ( 6.994 0.000 0.000) 6.994 2.541 ( 0.860 0.000 0.000) 0.860 2.927 ( 2.310 0.000 0.000) 2.310 3.227 ( 0.353 0.000 0.000) 0.353 3.278 ( 2.311 0.000 0.000) 2.311 3.563 ( 2.810 0.000 0.000) 2.810 3.913 ( -6.343 -0.000 0.000) 6.343 4.591 ( -0.541 -0.000 0.000) 0.541 4.750 ( -2.256 -0.000 0.000) 2.256 6.107 ( 0.684 0.000 0.000) 0.684 7.024 ( 0.966 0.000 0.000) 0.966 8.617 ( 12.946 0.000 0.000) 12.946 8.787 ( -0.866 -0.000 0.000) 0.866 9.948 ( -5.788 -0.000 0.000) 5.788 10.608 ( 5.628 0.000 0.000) 5.628 11.873 ( 0.335 0.000 0.000) 0.335 12.589 ( 2.639 0.000 0.000) 2.639 13.144 ( -2.871 -0.000 0.000) 2.871 13.640 ( -7.956 -0.000 0.000) 7.956 14.911 ( -0.782 -0.000 0.000) 0.782 15.650 ( 0.582 0.000 0.000) 0.582 ======================= Grid point 21 (15/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -8.073 0.587 0.000) 8.094 1.304 ( -6.759 1.282 0.000) 6.880 1.362 ( 12.924 0.629 0.000) 12.939 1.461 ( 10.553 -0.589 0.000) 10.569 1.561 ( -3.760 -0.985 0.000) 3.887 1.806 ( -3.612 -0.685 0.000) 3.676 1.941 ( 4.494 0.303 0.000) 4.504 1.976 ( -5.095 -0.749 0.000) 5.150 2.091 ( -4.867 -0.071 0.000) 4.868 2.238 ( -2.663 0.232 0.000) 2.673 2.581 ( 3.239 0.248 0.000) 3.249 2.966 ( 2.038 0.572 0.000) 2.117 3.224 ( -0.346 -0.244 0.000) 0.423 3.295 ( -0.528 -0.075 0.000) 0.533 3.562 ( -2.852 0.006 0.000) 2.852 3.869 ( 1.416 -0.196 0.000) 1.429 4.585 ( -0.239 -0.061 0.000) 0.246 4.751 ( 2.428 0.012 0.000) 2.428 6.107 ( -0.758 -0.006 0.000) 0.758 7.023 ( -1.116 -0.011 0.000) 1.116 8.616 ( -12.691 -0.305 0.000) 12.694 8.791 ( 1.315 0.032 0.000) 1.316 10.081 ( 19.860 1.244 0.000) 19.899 10.609 ( -5.514 0.007 0.000) 5.514 11.872 ( -0.392 -0.004 0.000) 0.392 12.593 ( -2.257 0.020 0.000) 2.257 13.145 ( 2.996 0.010 0.000) 2.996 13.366 ( -22.462 -2.590 0.000) 22.611 14.951 ( 5.236 1.319 0.000) 5.400 15.695 ( 4.482 -0.002 0.000) 4.482 ======================= Grid point 22 (16/125) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -5.030 4.485 0.000) 6.739 1.106 ( -9.928 4.150 0.000) 10.760 1.485 ( -3.657 -3.021 0.000) 4.743 1.614 ( 8.605 -1.189 0.000) 8.687 1.697 ( 11.272 0.208 0.000) 11.274 1.733 ( -4.076 -0.226 0.000) 4.082 1.905 ( -3.765 -4.067 0.000) 5.542 1.975 ( -4.938 2.876 0.000) 5.714 2.019 ( 1.783 1.100 0.000) 2.095 2.142 ( -4.906 -3.070 0.000) 5.788 2.648 ( 4.504 1.059 0.000) 4.627 2.991 ( 1.322 1.123 0.000) 1.735 3.212 ( -2.046 1.814 0.000) 2.735 3.282 ( 0.327 -1.243 0.000) 1.286 3.472 ( -6.445 -0.022 0.000) 6.445 3.945 ( 5.293 -1.599 0.000) 5.529 4.580 ( -0.594 -0.264 0.000) 0.649 4.826 ( 5.238 0.070 0.000) 5.238 6.082 ( -1.902 -0.031 0.000) 1.902 6.987 ( -2.704 -0.054 0.000) 2.705 8.268 ( -22.699 -0.113 0.000) 22.699 8.831 ( 2.925 0.173 0.000) 2.930 10.428 ( -13.183 0.053 0.000) 13.183 10.529 ( 28.871 5.469 0.000) 29.384 11.859 ( -0.968 -0.023 0.000) 0.968 12.511 ( -6.331 0.145 0.000) 6.333 12.889 ( -34.644 -10.991 0.000) 36.346 13.238 ( 6.540 0.042 0.000) 6.540 15.059 ( 7.639 2.419 0.000) 8.013 15.817 ( 9.141 0.898 0.000) 9.185 ======================= Grid point 23 (17/125) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -3.719 10.755 0.000) 11.380 0.890 ( -8.449 7.671 0.000) 11.412 1.351 ( -15.817 -1.105 0.000) 15.855 1.592 ( -5.086 -3.326 0.000) 6.077 1.768 ( -0.031 -0.313 0.000) 0.314 1.779 ( -1.036 -0.875 0.000) 1.356 1.886 ( 3.526 1.693 0.000) 3.911 1.974 ( 5.616 -4.755 0.000) 7.359 2.055 ( 2.162 1.686 0.000) 2.742 2.182 ( 4.830 -4.012 0.000) 6.279 2.726 ( 5.019 1.599 0.000) 5.268 2.995 ( 0.466 1.493 0.000) 1.564 3.121 ( -5.872 0.282 0.000) 5.879 3.328 ( 3.548 1.081 0.000) 3.709 3.350 ( -6.374 -0.147 0.000) 6.376 4.062 ( 4.826 -3.334 0.000) 5.866 4.562 ( -1.805 -0.536 0.000) 1.883 4.923 ( 5.037 0.153 0.000) 5.039 6.042 ( -2.249 -0.068 0.000) 2.250 6.932 ( -3.081 -0.092 0.000) 3.083 7.856 ( -21.098 0.065 0.000) 21.098 8.887 ( 3.213 0.358 0.000) 3.232 10.168 ( -14.007 0.146 0.000) 14.008 10.961 ( 23.320 11.325 0.000) 25.924 11.840 ( -1.125 -0.057 0.000) 1.126 12.301 ( -35.025 -16.933 0.000) 38.904 12.393 ( -13.116 -4.972 0.000) 14.026 13.360 ( 6.275 0.062 0.000) 6.276 15.173 ( 6.806 3.075 0.000) 7.469 16.010 ( 13.006 2.134 0.000) 13.180 ======================= Grid point 24 (18/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -8.304 12.283 0.000) 14.827 0.680 ( -5.803 11.582 0.000) 12.955 0.993 ( -14.810 12.003 0.000) 19.064 1.544 ( -5.588 -7.463 0.000) 9.323 1.759 ( 0.288 0.260 0.000) 0.388 1.767 ( -1.417 -3.396 0.000) 3.680 2.024 ( 9.003 -3.324 0.000) 9.597 2.068 ( 0.865 1.812 0.000) 2.007 2.088 ( 3.081 -2.661 0.000) 4.071 2.305 ( 4.409 -1.290 0.000) 4.593 2.797 ( 3.726 1.552 0.000) 4.037 2.975 ( -3.860 0.107 0.000) 3.862 3.044 ( -0.160 -1.343 0.000) 1.352 3.257 ( -3.713 -0.340 0.000) 3.728 3.376 ( 3.326 2.992 0.000) 4.474 4.150 ( 0.734 -3.847 0.000) 3.917 4.519 ( -3.026 -0.258 0.000) 3.037 4.996 ( 2.926 0.222 0.000) 2.935 6.007 ( -1.540 -0.104 0.000) 1.543 6.884 ( -2.028 -0.102 0.000) 2.030 7.537 ( -12.824 -0.072 0.000) 12.824 8.934 ( 2.058 0.501 0.000) 2.118 9.951 ( -8.766 0.243 0.000) 8.770 11.084 ( -3.936 8.247 0.000) 9.138 11.822 ( -0.748 -0.091 0.000) 0.754 11.886 ( -20.087 -18.876 0.000) 27.564 12.241 ( -7.385 -0.473 0.000) 7.400 13.452 ( 3.622 0.063 0.000) 3.622 15.248 ( 3.986 3.320 0.000) 5.187 16.241 ( 13.184 1.743 0.000) 13.299 ======================= Grid point 25 (19/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -0.000 12.183 0.000) 12.183 0.515 ( -0.000 14.556 0.000) 14.556 0.710 ( -0.000 20.916 0.000) 20.916 1.533 ( 0.000 -6.055 0.000) 6.055 1.763 ( -0.000 0.129 0.000) 0.129 1.784 ( 0.000 -3.679 0.000) 3.679 2.060 ( -0.000 1.972 0.000) 1.972 2.131 ( 0.000 -1.865 0.000) 1.865 2.193 ( 0.000 -6.705 0.000) 6.705 2.335 ( -0.000 0.994 0.000) 0.994 2.822 ( -0.000 1.372 0.000) 1.372 2.914 ( 0.000 -0.098 0.000) 0.098 3.092 ( 0.000 -4.108 0.000) 4.108 3.226 ( 0.000 -0.416 0.000) 0.416 3.395 ( -0.000 2.658 0.000) 2.658 4.145 ( 0.000 -0.309 0.000) 0.309 4.483 ( -0.000 0.335 0.000) 0.335 5.022 ( -0.000 0.240 0.000) 0.240 5.993 ( 0.000 -0.115 0.000) 0.115 6.866 ( 0.000 -0.097 0.000) 0.097 7.415 ( 0.000 -0.122 0.000) 0.122 8.949 ( -0.000 0.534 0.000) 0.534 9.866 ( -0.000 0.274 0.000) 0.274 10.907 ( -0.000 0.382 0.000) 0.382 11.807 ( 0.000 -2.313 0.000) 2.313 11.816 ( 0.000 -0.101 0.000) 0.101 12.162 ( -0.000 0.002 0.000) 0.002 13.485 ( -0.000 0.059 0.000) 0.059 15.260 ( -0.000 3.239 0.000) 3.239 16.394 ( 0.000 -1.473 0.000) 1.473 ======================= Grid point 30 (20/125) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -2.543 -0.000 0.000) 2.543 1.141 ( -9.230 -0.000 0.000) 9.230 1.456 ( -7.379 -0.000 0.000) 7.379 1.604 ( 10.142 0.000 0.000) 10.142 1.700 ( 13.037 0.000 0.000) 13.037 1.730 ( -3.620 -0.000 0.000) 3.620 1.869 ( -5.877 -0.000 0.000) 5.877 2.009 ( 1.585 0.000 0.000) 1.585 2.028 ( -0.922 -0.000 0.000) 0.922 2.108 ( -8.616 -0.000 0.000) 8.616 2.656 ( 4.629 0.000 0.000) 4.629 2.999 ( 1.244 0.000 0.000) 1.244 3.246 ( -4.703 -0.000 0.000) 4.703 3.252 ( 3.381 0.000 0.000) 3.381 3.472 ( -6.470 -0.000 0.000) 6.470 3.932 ( 4.886 0.000 0.000) 4.886 4.577 ( -0.650 -0.000 0.000) 0.650 4.827 ( 5.259 0.000 0.000) 5.259 6.081 ( -1.911 -0.000 0.000) 1.911 6.986 ( -2.715 -0.000 0.000) 2.715 8.267 ( -22.558 -0.000 0.000) 22.558 8.832 ( 2.973 0.000 0.000) 2.973 10.429 ( -13.161 -0.000 0.000) 13.161 10.575 ( 30.331 0.000 0.000) 30.331 11.859 ( -0.976 -0.000 0.000) 0.976 12.512 ( -6.251 -0.000 0.000) 6.251 12.799 ( -37.224 -0.000 0.000) 37.224 13.238 ( 6.546 0.000 0.000) 6.546 15.080 ( 7.601 0.000 0.000) 7.601 15.823 ( 9.389 0.000 0.000) 9.389 ======================= Grid point 32 (21/125) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -6.987 3.136 0.000) 7.659 1.000 ( 1.965 7.876 0.000) 8.117 1.276 ( -14.004 -5.857 0.000) 15.180 1.578 ( -7.265 0.325 0.000) 7.272 1.767 ( -4.540 -0.447 0.000) 4.562 1.770 ( 2.070 0.228 0.000) 2.082 1.912 ( -3.518 1.267 0.000) 3.739 1.917 ( 8.867 -1.966 0.000) 9.082 2.079 ( 3.000 1.486 0.000) 3.348 2.121 ( 7.005 -3.229 0.000) 7.713 2.743 ( 4.913 0.573 0.000) 4.946 3.009 ( -0.100 0.367 0.000) 0.381 3.128 ( -7.273 0.407 0.000) 7.284 3.333 ( 4.704 -0.051 0.000) 4.704 3.348 ( -6.468 -0.056 0.000) 6.468 4.029 ( 4.884 -0.979 0.000) 4.981 4.557 ( -1.739 -0.151 0.000) 1.745 4.925 ( 5.070 0.061 0.000) 5.071 6.042 ( -2.266 -0.027 0.000) 2.266 6.931 ( -3.085 -0.036 0.000) 3.085 7.856 ( -21.148 -0.020 0.000) 21.148 8.891 ( 3.279 0.141 0.000) 3.282 10.170 ( -13.958 0.058 0.000) 13.958 11.102 ( 27.212 5.309 0.000) 27.726 11.839 ( -1.141 -0.023 0.000) 1.141 12.065 ( -44.027 -8.592 0.000) 44.858 12.379 ( -7.961 -0.054 0.000) 7.961 13.360 ( 6.273 0.025 0.000) 6.273 15.209 ( 6.689 1.244 0.000) 6.803 16.029 ( 12.749 0.473 0.000) 12.758 ======================= Grid point 33 (22/125) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -12.051 9.973 0.000) 15.643 0.835 ( -4.168 7.349 0.000) 8.449 1.139 ( -2.566 4.825 0.000) 5.465 1.452 ( -6.173 -2.988 0.000) 6.858 1.713 ( -2.652 -3.001 0.000) 4.005 1.768 ( 0.077 0.975 0.000) 0.978 1.947 ( 3.779 -5.498 0.000) 6.671 2.053 ( 4.346 -1.555 0.000) 4.616 2.097 ( 0.602 1.420 0.000) 1.542 2.287 ( 7.019 -0.813 0.000) 7.066 2.817 ( 3.468 0.934 0.000) 3.592 2.972 ( -4.845 -0.261 0.000) 4.852 3.027 ( -1.710 -0.708 0.000) 1.851 3.252 ( -3.830 -0.224 0.000) 3.837 3.406 ( 3.354 1.063 0.000) 3.518 4.112 ( 2.770 -1.256 0.000) 3.042 4.517 ( -2.431 -0.045 0.000) 2.431 4.999 ( 2.952 0.145 0.000) 2.955 6.005 ( -1.555 -0.068 0.000) 1.557 6.883 ( -2.022 -0.067 0.000) 2.024 7.535 ( -12.918 -0.084 0.000) 12.919 8.941 ( 2.106 0.327 0.000) 2.131 9.954 ( -8.722 0.159 0.000) 8.723 11.202 ( -19.840 6.347 0.000) 20.831 11.654 ( 1.641 -10.673 0.000) 10.799 11.821 ( -0.763 -0.059 0.000) 0.765 12.239 ( -6.893 -0.032 0.000) 6.893 13.453 ( 3.615 0.041 0.000) 3.616 15.294 ( 3.860 2.171 0.000) 4.429 16.252 ( 10.841 0.092 0.000) 10.841 ======================= Grid point 34 (23/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -0.000 9.746 0.000) 9.746 0.721 ( -0.000 10.908 0.000) 10.908 1.019 ( -0.000 17.288 0.000) 17.288 1.432 ( 0.000 -6.216 0.000) 6.216 1.719 ( 0.000 -4.191 0.000) 4.191 1.766 ( -0.000 0.361 0.000) 0.361 2.066 ( 0.000 -8.886 0.000) 8.886 2.088 ( -0.000 1.418 0.000) 1.418 2.103 ( 0.000 -1.488 0.000) 1.488 2.351 ( -0.000 0.870 0.000) 0.870 2.843 ( -0.000 1.139 0.000) 1.139 2.912 ( 0.000 -0.072 0.000) 0.072 3.037 ( 0.000 -2.722 0.000) 2.722 3.219 ( 0.000 -0.378 0.000) 0.378 3.429 ( -0.000 1.623 0.000) 1.623 4.140 ( 0.000 -0.278 0.000) 0.278 4.488 ( -0.000 0.288 0.000) 0.288 5.026 ( -0.000 0.211 0.000) 0.211 5.991 ( 0.000 -0.101 0.000) 0.101 6.864 ( 0.000 -0.085 0.000) 0.085 7.413 ( 0.000 -0.108 0.000) 0.108 8.957 ( -0.000 0.469 0.000) 0.469 9.870 ( -0.000 0.241 0.000) 0.241 10.913 ( -0.000 0.336 0.000) 0.336 11.771 ( 0.000 -2.064 0.000) 2.064 11.815 ( 0.000 -0.089 0.000) 0.089 12.162 ( -0.000 0.002 0.000) 0.002 13.486 ( -0.000 0.052 0.000) 0.052 15.310 ( -0.000 2.839 0.000) 2.839 16.371 ( 0.000 -1.283 0.000) 1.283 ======================= Grid point 41 (24/125) ======================= q-point: (-0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -3.593 -0.000 0.000) 3.593 0.918 ( -17.608 -0.000 0.000) 17.608 1.156 ( 7.585 0.000 0.000) 7.585 1.443 ( -7.282 -0.000 0.000) 7.282 1.686 ( -3.169 -0.000 0.000) 3.169 1.784 ( -0.081 -0.000 0.000) 0.081 1.888 ( 1.051 0.000 0.000) 1.051 2.041 ( 4.793 0.000 0.000) 4.793 2.109 ( 0.157 0.000 0.000) 0.157 2.281 ( 8.307 0.000 0.000) 8.307 2.825 ( 3.388 0.000 0.000) 3.388 2.970 ( -5.089 -0.000 0.000) 5.089 3.021 ( -2.294 -0.000 0.000) 2.294 3.251 ( -3.880 -0.000 0.000) 3.880 3.414 ( 3.511 0.000 0.000) 3.511 4.103 ( 3.348 0.000 0.000) 3.348 4.517 ( -2.258 -0.000 0.000) 2.258 5.001 ( 2.962 0.000 0.000) 2.962 6.005 ( -1.561 -0.000 0.000) 1.561 6.882 ( -2.020 -0.000 0.000) 2.020 7.535 ( -12.931 -0.000 0.000) 12.931 8.943 ( 2.125 0.000 0.000) 2.125 9.955 ( -8.704 -0.000 0.000) 8.704 11.263 ( -34.761 -0.000 0.000) 34.761 11.560 ( 18.341 0.000 0.000) 18.341 11.821 ( -0.769 -0.000 0.000) 0.769 12.238 ( -6.865 -0.000 0.000) 6.865 13.453 ( 3.613 0.000 0.000) 3.613 15.312 ( 3.802 0.000 0.000) 3.802 16.252 ( 10.202 0.000 0.000) 10.202 ======================= Grid point 43 (25/125) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.000 4.194 0.000) 4.194 0.846 ( -0.000 4.329 0.000) 4.329 1.232 ( -0.000 8.061 0.000) 8.061 1.353 ( 0.000 -3.035 0.000) 3.035 1.665 ( 0.000 -2.068 0.000) 2.068 1.777 ( -0.000 0.970 0.000) 0.970 1.935 ( 0.000 -6.105 0.000) 6.105 2.087 ( 0.000 -0.553 0.000) 0.553 2.103 ( -0.000 0.504 0.000) 0.504 2.361 ( -0.000 0.341 0.000) 0.341 2.856 ( -0.000 0.436 0.000) 0.436 2.911 ( 0.000 -0.024 0.000) 0.024 3.008 ( 0.000 -0.928 0.000) 0.928 3.215 ( 0.000 -0.153 0.000) 0.153 3.446 ( -0.000 0.541 0.000) 0.541 4.137 ( 0.000 -0.111 0.000) 0.111 4.491 ( -0.000 0.112 0.000) 0.112 5.028 ( -0.000 0.083 0.000) 0.083 5.990 ( 0.000 -0.040 0.000) 0.040 6.863 ( 0.000 -0.034 0.000) 0.034 7.412 ( 0.000 -0.043 0.000) 0.043 8.963 ( -0.000 0.185 0.000) 0.185 9.873 ( -0.000 0.095 0.000) 0.095 10.916 ( -0.000 0.133 0.000) 0.133 11.747 ( 0.000 -0.823 0.000) 0.823 11.814 ( 0.000 -0.035 0.000) 0.035 12.162 ( -0.000 0.001 0.000) 0.001 13.487 ( -0.000 0.020 0.000) 0.020 15.343 ( -0.000 1.119 0.000) 1.119 16.356 ( 0.000 -0.504 0.000) 0.504 ======================= Grid point 85 (26/125) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 0.000 0.000 16.178) 16.178 0.320 ( 0.000 0.000 16.845) 16.845 0.739 ( 0.000 0.000 36.933) 36.933 1.662 ( 0.000 0.000 1.612) 1.612 1.754 ( 0.000 0.000 -0.609) 0.609 1.951 ( 0.000 0.000 -5.145) 5.145 1.997 ( 0.000 0.000 2.520) 2.520 2.001 ( 0.000 0.000 -1.679) 1.679 2.219 ( 0.000 0.000 3.595) 3.595 2.271 ( 0.000 0.000 -4.616) 4.616 2.770 ( 0.000 0.000 -9.264) 9.264 2.959 ( 0.000 0.000 4.502) 4.502 3.024 ( 0.000 0.000 -1.262) 1.262 3.227 ( 0.000 0.000 -0.588) 0.588 3.240 ( 0.000 0.000 2.604) 2.604 4.116 ( 0.000 0.000 -3.543) 3.543 4.452 ( 0.000 0.000 -2.281) 2.281 4.995 ( 0.000 0.000 -2.381) 2.381 6.207 ( 0.000 0.000 21.171) 21.171 7.076 ( 0.000 0.000 17.925) 17.925 7.469 ( 0.000 0.000 5.247) 5.247 9.882 ( 0.000 0.000 2.056) 2.056 10.736 ( 0.000 0.000 -11.511) 11.511 10.813 ( 0.000 0.000 -8.511) 8.511 11.862 ( 0.000 0.000 4.144) 4.144 12.147 ( 0.000 0.000 -1.420) 1.420 13.568 ( 0.000 0.000 8.444) 8.444 13.636 ( 0.000 0.000 9.328) 9.328 15.172 ( 0.000 0.000 -2.680) 2.680 15.711 ( 0.000 0.000 -4.966) 4.966 ======================= Grid point 86 (27/125) ======================= q-point: ( 0.11 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 8.946 -2.481 12.552) 15.612 0.579 ( 16.252 -3.222 12.238) 20.598 0.908 ( 17.109 -4.003 26.701) 31.964 1.701 ( 2.472 1.944 -1.923) 3.686 1.757 ( 1.288 0.426 -1.119) 1.758 1.904 ( -4.339 -1.214 -3.486) 5.697 1.967 ( -1.898 2.095 3.591) 4.570 2.013 ( -0.859 -0.900 -2.768) 3.035 2.194 ( -2.799 0.677 1.354) 3.182 2.273 ( 0.237 -0.341 -2.571) 2.604 2.686 ( -5.340 0.815 -7.021) 8.859 2.926 ( -2.817 -1.451 2.292) 3.911 3.059 ( 2.435 0.204 -1.700) 2.977 3.228 ( -1.609 -1.395 1.328) 2.509 3.280 ( 4.483 -1.679 1.218) 4.940 4.201 ( 2.454 2.042 -11.141) 11.589 4.479 ( 3.576 0.080 -3.375) 4.918 4.972 ( -2.451 0.001 -2.006) 3.168 6.231 ( 2.239 0.115 21.695) 21.810 7.075 ( 0.439 0.245 17.842) 17.849 7.580 ( 11.870 -0.102 5.032) 12.893 9.964 ( 8.686 -0.086 1.945) 8.902 10.219 ( -36.051 12.518 58.811) 70.108 10.685 ( -10.433 -8.369 -9.086) 16.169 11.718 ( -3.353 0.580 -4.156) 5.371 12.206 ( 6.020 0.027 -1.631) 6.237 13.349 ( 8.495 42.775 12.326) 45.319 13.538 ( -4.099 -0.142 8.541) 9.475 15.141 ( -3.578 -0.501 -2.802) 4.573 15.768 ( -6.177 -15.966 -9.132) 19.403 ======================= Grid point 87 (28/125) ======================= q-point: ( 0.22 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 11.453 -2.987 8.019) 14.297 0.851 ( 11.412 -4.818 15.925) 20.176 1.324 ( 21.334 -2.595 10.297) 23.831 1.685 ( -1.958 1.834 -1.630) 3.139 1.795 ( -3.368 0.622 -2.346) 4.151 1.817 ( 0.069 -0.720 -0.958) 1.201 1.918 ( -1.067 3.165 3.709) 4.991 1.980 ( -2.901 -0.632 -2.286) 3.747 2.109 ( -5.095 1.663 -2.018) 5.727 2.273 ( 0.206 1.459 0.566) 1.578 2.602 ( -4.015 -1.331 -5.835) 7.207 2.897 ( -1.633 -1.759 -0.530) 2.459 3.108 ( 3.481 0.977 -2.778) 4.559 3.206 ( -2.091 -1.554 -1.785) 3.158 3.402 ( 6.787 -2.117 4.064) 8.189 4.133 ( -5.814 2.782 -7.391) 9.807 4.542 ( 2.589 0.509 -3.910) 4.717 4.909 ( -4.227 0.069 -1.019) 4.349 6.276 ( 2.612 0.218 22.831) 22.981 7.095 ( 1.803 0.092 16.143) 16.244 7.885 ( 20.454 -0.406 4.435) 20.934 9.692 ( -15.416 5.265 66.540) 68.505 10.179 ( 13.580 -0.280 1.461) 13.661 10.502 ( -16.986 -9.067 -7.638) 20.714 11.737 ( 3.658 0.490 -9.169) 9.884 12.344 ( 8.428 -0.061 -1.753) 8.609 13.297 ( 13.858 27.127 1.178) 30.485 13.435 ( -6.828 0.114 7.447) 10.104 15.054 ( -6.258 -0.794 -3.191) 7.069 15.733 ( -7.285 -8.317 -8.264) 13.804 ======================= Grid point 88 (29/125) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 12.186 -2.304 5.617) 13.615 1.093 ( 11.084 -4.309 13.545) 18.024 1.572 ( -3.970 2.761 0.176) 4.839 1.624 ( -0.648 0.033 -0.171) 0.671 1.679 ( -0.858 -0.431 -0.409) 1.044 1.826 ( -3.811 -0.119 7.751) 8.638 1.921 ( -1.648 -0.971 -2.603) 3.231 1.975 ( 7.305 2.274 -1.579) 7.812 2.006 ( -2.054 1.814 -4.271) 5.075 2.262 ( 0.050 1.761 2.910) 3.402 2.562 ( -1.709 -2.003 -3.163) 4.116 2.893 ( -0.448 -1.432 -2.715) 3.102 3.163 ( 2.973 0.813 -4.073) 5.108 3.178 ( -1.713 -0.390 -5.997) 6.249 3.545 ( 6.579 -1.928 6.019) 9.123 3.991 ( -6.819 1.838 -3.533) 7.897 4.566 ( 0.725 0.329 -2.302) 2.435 4.826 ( -4.407 0.159 0.188) 4.413 6.317 ( 1.989 0.180 23.489) 23.574 7.131 ( 1.900 0.020 14.411) 14.535 8.297 ( 22.966 -0.388 3.730) 23.270 9.480 ( -6.178 1.800 60.653) 60.993 10.205 ( -19.587 -6.832 -7.674) 22.118 10.447 ( 12.459 -0.112 2.066) 12.629 11.800 ( 2.997 0.135 -6.024) 6.729 12.493 ( 7.281 -0.072 -1.048) 7.357 13.294 ( -7.235 -0.083 5.715) 9.221 13.386 ( 12.868 15.985 -4.026) 20.912 14.937 ( -6.855 -0.982 -3.903) 7.949 15.658 ( -5.594 -3.646 -8.068) 10.473 ======================= Grid point 89 (30/125) ======================= q-point: ( 0.44 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 12.295 -1.185 4.516) 13.152 1.310 ( 8.477 -2.305 8.018) 11.894 1.376 ( -11.995 0.544 2.359) 12.237 1.548 ( -4.130 0.817 3.983) 5.796 1.661 ( -3.577 1.152 4.070) 5.539 1.814 ( 3.351 1.211 -1.985) 4.079 1.875 ( -3.557 -1.259 -2.724) 4.654 1.941 ( -0.891 1.183 -5.729) 5.917 2.155 ( 7.466 -0.049 1.050) 7.539 2.239 ( -2.067 0.524 2.743) 3.475 2.568 ( 0.392 -1.034 0.163) 1.118 2.894 ( -0.327 -0.422 -3.745) 3.783 3.155 ( -0.650 0.238 -10.470) 10.493 3.197 ( 1.074 0.323 -4.830) 4.959 3.651 ( 3.093 -0.897 7.073) 7.772 3.882 ( -3.304 0.608 -0.549) 3.404 4.571 ( 0.108 0.078 -1.384) 1.391 4.762 ( -2.011 0.102 1.043) 2.268 6.342 ( 0.736 0.068 23.703) 23.715 7.157 ( 0.788 0.003 13.486) 13.509 8.656 ( 12.906 0.014 3.439) 13.356 9.406 ( -1.446 0.391 58.820) 58.839 9.924 ( -12.091 -2.666 -7.491) 14.471 10.624 ( 5.457 -0.006 1.652) 5.702 11.836 ( 0.959 0.032 -3.863) 3.981 12.594 ( 3.127 -0.019 0.325) 3.144 13.185 ( -3.691 -0.130 4.085) 5.507 13.485 ( 5.883 5.467 -5.854) 9.938 14.843 ( -3.302 -0.536 -4.657) 5.734 15.602 ( -2.132 -0.980 -8.119) 8.451 ======================= Grid point 95 (31/125) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 12.263 0.000 9.240) 15.354 0.810 ( 12.150 0.000 16.815) 20.745 1.301 ( 22.887 0.000 11.268) 25.510 1.699 ( -1.881 -0.000 -1.342) 2.311 1.792 ( -7.385 -0.000 -2.126) 7.685 1.816 ( 2.949 0.000 -0.461) 2.984 1.952 ( -0.517 -0.000 2.054) 2.118 1.973 ( -3.329 -0.000 -2.418) 4.114 2.121 ( -4.741 -0.000 -2.855) 5.534 2.285 ( 0.604 0.000 0.634) 0.876 2.593 ( -4.498 -0.000 -5.355) 6.993 2.880 ( -1.289 -0.000 0.790) 1.512 3.118 ( 3.333 0.000 -3.079) 4.537 3.191 ( -1.565 -0.000 -0.516) 1.648 3.384 ( 7.095 0.000 2.845) 7.644 4.157 ( -6.526 -0.000 -8.699) 10.874 4.546 ( 2.548 0.000 -4.356) 5.047 4.910 ( -4.195 -0.000 -0.862) 4.283 6.278 ( 2.588 0.000 22.883) 23.029 7.096 ( 1.729 0.000 16.109) 16.202 7.881 ( 20.400 0.000 4.557) 20.903 9.743 ( -18.877 -0.000 69.882) 72.386 10.176 ( 13.267 0.000 1.064) 13.310 10.420 ( -14.471 -0.000 -8.284) 16.674 11.740 ( 3.369 0.000 -8.878) 9.496 12.344 ( 8.402 0.000 -1.703) 8.573 13.428 ( -6.977 -0.000 7.180) 10.012 13.555 ( 2.763 0.000 -2.766) 3.910 15.052 ( -5.943 -0.000 -3.184) 6.742 15.646 ( -2.943 -0.000 -6.098) 6.771 ======================= Grid point 96 (32/125) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 13.222 -0.672 6.631) 14.806 1.044 ( 12.468 -1.665 14.257) 19.013 1.607 ( -2.294 1.465 1.374) 3.049 1.621 ( -3.235 -0.321 0.304) 3.265 1.672 ( 1.953 -0.441 -0.693) 2.119 1.819 ( -2.677 -0.379 8.171) 8.606 1.906 ( -3.604 -0.640 -2.166) 4.253 2.009 ( 8.244 1.545 -2.356) 8.712 2.032 ( -4.517 0.881 -6.267) 7.775 2.281 ( -0.817 0.577 2.501) 2.694 2.539 ( -1.423 -0.814 -2.773) 3.222 2.876 ( 0.344 -0.584 -1.600) 1.737 3.169 ( -0.556 -0.198 -3.913) 3.957 3.175 ( 2.250 0.215 -4.583) 5.110 3.522 ( 7.212 -0.773 4.525) 8.549 4.013 ( -7.887 0.745 -4.843) 9.285 4.570 ( 0.460 0.137 -2.568) 2.612 4.828 ( -4.393 0.064 0.483) 4.420 6.320 ( 1.920 0.084 23.604) 23.682 7.131 ( 1.876 0.011 14.348) 14.470 8.292 ( 23.163 -0.206 3.888) 23.488 9.505 ( -7.883 0.979 63.104) 63.602 10.122 ( -16.590 -2.973 -7.834) 18.586 10.446 ( 12.743 -0.035 2.075) 12.911 11.802 ( 2.862 0.048 -5.914) 6.570 12.492 ( 7.317 -0.031 -0.911) 7.374 13.291 ( -7.499 -0.111 5.623) 9.374 13.581 ( 3.642 6.971 -6.250) 10.046 14.934 ( -6.215 0.303 -3.891) 7.339 15.605 ( -2.841 -2.276 -7.215) 8.081 ======================= Grid point 97 (33/125) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 13.122 -0.579 4.971) 14.044 1.277 ( 10.770 -1.564 9.417) 14.392 1.388 ( -12.063 0.755 2.199) 12.285 1.560 ( -4.512 0.551 3.060) 5.479 1.678 ( -4.235 0.870 3.642) 5.653 1.829 ( 3.865 0.635 -0.100) 3.919 1.852 ( -3.433 -1.299 -2.503) 4.443 1.950 ( -3.602 0.019 -7.136) 7.994 2.163 ( 7.293 0.810 -0.472) 7.353 2.246 ( -2.728 0.292 3.635) 4.554 2.553 ( 1.805 -0.700 0.100) 1.938 2.891 ( 0.864 0.078 -3.305) 3.417 3.150 ( -1.499 -0.604 -8.779) 8.926 3.206 ( 0.967 0.602 -5.598) 5.713 3.638 ( 4.179 -0.637 6.324) 7.607 3.891 ( -4.124 0.421 -1.164) 4.306 4.571 ( -0.081 -0.002 -1.494) 1.496 4.763 ( -2.131 0.078 1.248) 2.471 6.343 ( 0.644 0.064 23.771) 23.780 7.157 ( 0.781 0.003 13.452) 13.474 8.655 ( 12.962 -0.121 3.556) 13.441 9.410 ( -2.399 0.156 59.562) 59.610 9.889 ( -7.851 -1.545 -7.394) 10.895 10.624 ( 5.470 -0.004 1.669) 5.719 11.836 ( 0.910 0.019 -3.839) 3.945 12.593 ( 3.156 -0.020 0.412) 3.183 13.183 ( -3.502 -0.082 3.963) 5.289 13.555 ( -3.182 3.049 -6.291) 7.681 14.848 ( -1.899 0.881 -4.886) 5.316 15.584 ( -0.546 -1.119 -7.894) 7.992 ======================= Grid point 98 (34/125) ======================= q-point: (-0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -10.672 1.329 4.069) 11.498 1.342 ( -3.478 1.499 5.253) 6.476 1.377 ( 10.072 0.701 3.230) 10.600 1.535 ( 2.503 -0.734 5.152) 5.775 1.644 ( 3.025 -0.995 5.151) 6.056 1.792 ( -3.891 -1.423 -3.126) 5.190 1.883 ( 1.437 -0.413 -4.756) 4.985 1.921 ( 0.640 -0.861 -3.606) 3.762 2.164 ( -6.351 0.916 3.017) 7.091 2.231 ( 0.629 -0.480 1.440) 1.643 2.583 ( 1.107 0.873 0.358) 1.454 2.905 ( 1.233 0.963 -4.169) 4.453 3.140 ( 0.063 -1.358 -10.002) 10.094 3.198 ( -1.377 0.307 -6.256) 6.413 3.664 ( -1.695 0.630 7.898) 8.102 3.874 ( 2.222 -0.444 -0.075) 2.267 4.569 ( -0.282 -0.147 -1.353) 1.390 4.760 ( 1.865 -0.072 0.861) 2.056 6.341 ( -0.835 -0.031 23.657) 23.672 7.157 ( -0.792 -0.002 13.528) 13.551 8.654 ( -12.808 -0.197 3.480) 13.274 9.399 ( 0.848 -0.444 58.333) 58.341 9.967 ( 16.350 2.592 -7.994) 18.383 10.624 ( -5.442 0.005 1.632) 5.682 11.835 ( -1.017 -0.031 -3.895) 4.026 12.594 ( -3.095 0.005 0.231) 3.103 13.187 ( 3.906 0.119 4.228) 5.757 13.395 ( -15.183 -5.354 -4.735) 16.781 14.864 ( 4.650 1.861 -5.247) 7.254 15.613 ( 3.483 0.330 -8.198) 8.913 ======================= Grid point 99 (35/125) ======================= q-point: (-0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -9.763 4.040 4.040) 11.312 1.171 ( -8.929 5.086 12.659) 16.305 1.521 ( 0.912 -3.658 -1.141) 3.939 1.619 ( 2.593 -0.627 -0.153) 2.672 1.685 ( 1.788 0.327 -0.889) 2.023 1.810 ( 4.025 -1.968 4.609) 6.428 1.920 ( 2.177 -3.710 -4.224) 6.029 1.948 ( -2.120 1.838 0.998) 2.978 2.004 ( -4.750 1.458 0.031) 4.969 2.226 ( -1.595 -2.798 3.253) 4.578 2.597 ( 2.244 2.139 -3.253) 4.494 2.918 ( 1.083 1.574 -3.973) 4.408 3.150 ( -2.854 -0.692 -4.485) 5.361 3.180 ( 2.314 -0.170 -7.570) 7.918 3.578 ( -5.874 2.000 8.025) 10.145 3.960 ( 5.412 -1.985 -1.922) 6.076 4.560 ( -0.994 -0.353 -2.052) 2.307 4.823 ( 4.418 -0.175 -0.245) 4.428 6.315 ( -2.076 -0.157 23.343) 23.436 7.131 ( -1.922 -0.011 14.512) 14.639 8.303 ( -22.670 0.245 3.697) 22.971 9.454 ( 4.657 -1.359 58.731) 58.931 10.320 ( 22.223 7.019 -8.904) 24.949 10.450 ( -11.182 0.289 1.933) 11.351 11.798 ( -3.273 -0.188 -6.220) 7.031 12.494 ( -7.222 0.071 -1.256) 7.331 13.114 ( -23.762 -16.332 -1.415) 28.869 13.301 ( 7.788 0.289 6.272) 10.003 14.966 ( 7.567 2.401 -4.707) 9.229 15.706 ( 7.678 2.260 -8.606) 11.753 ======================= Grid point 100 (36/125) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -8.825 6.672 5.031) 12.154 0.952 ( -9.737 7.467 14.397) 18.917 1.367 ( -17.283 2.046 7.161) 18.819 1.634 ( 0.174 -4.517 -1.981) 4.935 1.772 ( -1.041 -1.621 -1.677) 2.554 1.835 ( 2.775 1.081 -2.182) 3.692 1.878 ( 1.291 -1.571 6.232) 6.555 1.990 ( 2.837 0.531 -2.590) 3.878 2.073 ( 5.760 -2.276 -0.010) 6.193 2.239 ( 0.565 -2.892 0.586) 3.004 2.634 ( 3.608 2.436 -6.268) 7.631 2.925 ( 1.501 1.639 -2.592) 3.414 3.092 ( -3.662 -1.003 -2.790) 4.712 3.232 ( 3.166 1.516 -3.464) 4.932 3.441 ( -6.460 2.474 6.308) 9.361 4.080 ( 4.649 -3.537 -4.779) 7.547 4.533 ( -2.569 -0.543 -3.278) 4.200 4.908 ( 4.304 -0.110 -1.408) 4.530 6.272 ( -2.645 -0.251 22.698) 22.853 7.094 ( -1.928 -0.082 16.227) 16.342 7.892 ( -20.596 0.424 4.325) 21.049 9.609 ( 10.655 -4.511 62.673) 63.732 10.183 ( -13.776 0.246 1.712) 13.884 10.669 ( 19.752 11.135 -9.170) 24.459 11.723 ( -4.868 -1.238 -10.127) 11.304 12.345 ( -8.552 0.053 -1.839) 8.747 12.823 ( -27.084 -28.847 5.966) 40.016 13.441 ( 7.237 0.464 8.040) 10.827 15.082 ( 6.785 2.446 -3.998) 8.247 15.848 ( 10.836 5.443 -10.023) 15.732 ======================= Grid point 101 (37/125) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -6.907 8.046 8.112) 13.351 0.672 ( -14.889 7.975 9.821) 19.538 1.014 ( -13.119 8.367 22.941) 27.720 1.640 ( -3.620 -5.426 -0.844) 6.577 1.752 ( -0.131 -0.213 -0.697) 0.740 1.903 ( -0.099 -2.777 6.252) 6.842 1.945 ( 6.573 0.107 -6.695) 9.383 2.023 ( 1.369 0.713 -2.468) 2.910 2.173 ( 3.041 -1.693 2.423) 4.241 2.275 ( 1.107 -0.374 -3.749) 3.927 2.684 ( 3.284 0.968 -8.231) 8.915 2.949 ( 1.728 0.966 0.184) 1.988 3.050 ( -1.177 -0.940 -1.454) 2.093 3.258 ( 1.021 2.013 0.194) 2.265 3.325 ( -3.064 3.324 2.029) 4.955 4.152 ( -1.031 -3.493 -6.941) 7.838 4.477 ( -3.245 -0.168 -3.347) 4.665 4.972 ( 2.495 -0.010 -2.253) 3.362 6.228 ( -2.133 -0.210 21.720) 21.826 7.069 ( -0.786 -0.370 18.036) 18.057 7.582 ( -12.139 0.147 4.948) 13.110 9.963 ( 0.031 -3.703 18.685) 19.048 9.981 ( 14.336 -10.736 48.990) 52.162 10.837 ( 6.671 9.196 -9.773) 14.986 11.695 ( 2.661 -2.636 -5.687) 6.810 12.204 ( -6.281 -0.394 -1.211) 6.409 12.577 ( -31.068 -41.618 20.257) 55.746 13.543 ( 4.170 0.502 9.030) 9.959 15.164 ( 3.977 2.205 -3.469) 5.719 16.000 ( 11.811 9.965 -14.781) 21.384 ======================= Grid point 102 (38/125) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( -0.000 7.221 13.055) 14.919 0.393 ( -0.000 8.908 11.771) 14.762 0.821 ( -0.000 9.308 32.816) 34.110 1.630 ( 0.000 -3.745 1.684) 4.106 1.754 ( 0.000 -0.017 -0.610) 0.610 1.925 ( 0.000 -2.581 4.597) 5.272 2.016 ( -0.000 1.689 -1.605) 2.330 2.024 ( -0.000 1.039 -9.235) 9.293 2.214 ( 0.000 -0.650 2.719) 2.796 2.275 ( -0.000 0.545 -4.721) 4.753 2.730 ( 0.000 -2.404 -8.309) 8.649 2.959 ( 0.000 -0.041 4.528) 4.528 3.054 ( -0.000 0.902 -4.430) 4.521 3.247 ( -0.000 1.361 0.953) 1.661 3.275 ( -0.000 4.451 -0.130) 4.453 4.115 ( 0.000 -0.193 -3.538) 3.543 4.449 ( 0.000 -0.289 -2.408) 2.425 4.995 ( -0.000 0.022 -2.504) 2.504 6.207 ( 0.000 -0.061 21.182) 21.182 7.069 ( 0.000 -0.700 18.465) 18.478 7.468 ( 0.000 -0.056 5.265) 5.265 9.883 ( -0.000 0.207 2.078) 2.088 10.526 ( 0.000 -24.361 26.515) 36.007 10.815 ( -0.000 0.203 -8.544) 8.546 11.862 ( 0.000 -0.033 4.166) 4.167 12.147 ( -0.000 0.010 -1.412) 1.412 12.540 ( 0.000 -72.858 59.130) 93.833 13.579 ( -0.000 0.367 9.243) 9.250 15.186 ( -0.000 1.649 -3.093) 3.505 16.039 ( -0.000 17.196 -22.924) 28.657 ======================= Grid point 105 (39/125) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 13.354 0.000 5.151) 14.313 1.265 ( 11.538 0.000 9.891) 15.197 1.395 ( -11.997 -0.000 2.149) 12.187 1.564 ( -4.523 -0.000 2.734) 5.285 1.686 ( -4.587 -0.000 3.608) 5.836 1.834 ( 4.495 0.000 0.768) 4.560 1.841 ( -3.306 -0.000 -2.319) 4.038 1.949 ( -4.869 -0.000 -8.055) 9.412 2.171 ( 6.838 0.000 -1.098) 6.926 2.248 ( -2.897 -0.000 4.042) 4.973 2.547 ( 2.395 0.000 0.105) 2.397 2.893 ( 1.452 0.000 -3.142) 3.461 3.144 ( -1.857 -0.000 -7.859) 8.075 3.211 ( 0.903 0.000 -6.102) 6.168 3.633 ( 4.562 0.000 6.022) 7.555 3.895 ( -4.415 -0.000 -1.460) 4.650 4.571 ( -0.164 -0.000 -1.558) 1.567 4.764 ( -2.176 -0.000 1.340) 2.556 6.344 ( 0.606 0.000 23.805) 23.813 7.157 ( 0.778 0.000 13.439) 13.461 8.654 ( 12.980 0.000 3.646) 13.482 9.412 ( -2.893 -0.000 59.933) 60.003 9.877 ( -6.040 -0.000 -7.442) 9.584 10.624 ( 5.475 0.000 1.675) 5.726 11.836 ( 0.891 0.000 -3.830) 3.932 12.593 ( 3.168 0.000 0.448) 3.199 13.182 ( -3.426 -0.000 3.916) 5.203 13.579 ( -6.912 -0.000 -6.284) 9.341 14.858 ( -1.483 -0.000 -5.237) 5.443 15.574 ( 0.278 0.000 -7.741) 7.746 ======================= Grid point 106 (40/125) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -8.914 0.571 3.903) 9.748 1.362 ( -1.558 1.039 3.786) 4.224 1.385 ( 10.923 0.018 2.728) 11.258 1.527 ( -0.101 -0.259 6.128) 6.134 1.632 ( 2.883 -0.419 6.487) 7.111 1.774 ( -4.460 -0.671 -3.591) 5.765 1.869 ( -3.207 -0.742 -6.586) 7.362 1.917 ( 3.972 -0.013 -2.140) 4.512 2.178 ( -4.736 0.587 4.989) 6.904 2.225 ( -1.207 -0.272 -0.185) 1.251 2.593 ( 2.042 0.335 0.547) 2.140 2.919 ( 1.566 0.595 -4.283) 4.599 3.121 ( 0.074 -0.769 -9.714) 9.745 3.202 ( -1.814 0.156 -7.247) 7.472 3.670 ( -0.727 0.193 8.422) 8.455 3.869 ( 1.446 -0.140 0.117) 1.457 4.567 ( -0.370 -0.078 -1.386) 1.437 4.760 ( 1.765 -0.024 0.773) 1.927 6.341 ( -0.898 -0.005 23.645) 23.662 7.157 ( -0.794 -0.000 13.557) 13.580 8.651 ( -12.715 -0.122 3.600) 13.216 9.394 ( 0.696 -0.192 58.201) 58.206 9.998 ( 18.856 1.079 -8.535) 20.726 10.624 ( -5.433 0.002 1.619) 5.669 11.835 ( -1.057 -0.013 -3.918) 4.058 12.594 ( -3.074 -0.001 0.172) 3.078 13.188 ( 4.047 0.048 4.324) 5.922 13.331 ( -20.608 -2.211 -3.748) 21.062 14.890 ( 5.098 1.020 -5.976) 7.921 15.615 ( 4.274 0.014 -8.179) 9.229 ======================= Grid point 107 (41/125) ======================= q-point: (-0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -6.098 4.181 2.807) 7.909 1.239 ( -6.845 2.967 11.541) 13.743 1.464 ( -4.486 -2.963 -1.306) 5.533 1.606 ( 4.374 -0.792 -0.552) 4.480 1.691 ( 1.103 0.380 -1.842) 2.180 1.781 ( 5.244 -1.191 4.021) 6.715 1.856 ( 1.230 -3.683 -3.252) 5.065 1.981 ( 2.743 1.517 -0.523) 3.177 2.044 ( -7.121 3.502 3.027) 8.494 2.174 ( -3.857 -3.664 3.448) 6.339 2.625 ( 2.714 1.331 -2.996) 4.256 2.939 ( 1.157 0.972 -4.680) 4.918 3.144 ( -2.944 -0.003 -5.666) 6.386 3.173 ( 3.257 -0.633 -7.995) 8.656 3.604 ( -5.573 1.126 9.733) 11.272 3.933 ( 4.417 -1.206 -0.949) 4.676 4.555 ( -1.123 -0.224 -1.953) 2.264 4.821 ( 4.419 -0.110 -0.608) 4.462 6.313 ( -2.141 -0.081 23.243) 23.341 7.131 ( -1.931 -0.002 14.607) 14.734 8.305 ( -22.401 0.067 3.824) 22.725 9.438 ( 3.896 -0.643 57.894) 58.028 10.409 ( 14.693 3.392 -8.271) 17.199 10.461 ( -0.643 1.261 -0.623) 1.547 11.795 ( -3.633 -0.156 -6.430) 7.387 12.495 ( -7.157 0.041 -1.440) 7.300 12.899 ( -30.544 -9.853 0.838) 32.105 13.305 ( 7.951 0.216 6.599) 10.336 15.003 ( 7.749 1.909 -5.687) 9.800 15.730 ( 8.615 0.873 -8.759) 12.317 ======================= Grid point 108 (42/125) ======================= q-point: (-0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -5.016 9.363 2.110) 10.829 1.073 ( -7.603 7.211 13.947) 17.445 1.357 ( -12.045 -4.084 1.708) 12.833 1.565 ( -3.749 -3.241 -1.112) 5.079 1.752 ( -0.138 -0.976 -1.202) 1.555 1.845 ( 0.413 0.192 -3.115) 3.148 1.863 ( -0.431 -0.428 6.397) 6.426 1.997 ( 5.858 0.749 0.378) 5.918 2.054 ( 4.243 -0.130 0.229) 4.251 2.182 ( 1.454 -4.110 0.877) 4.447 2.672 ( 3.653 2.161 -5.951) 7.309 2.946 ( 0.722 0.951 -3.875) 4.055 3.078 ( -3.767 -0.679 -3.216) 4.999 3.253 ( 4.491 1.140 -4.423) 6.406 3.471 ( -7.096 1.175 8.408) 11.065 4.031 ( 4.193 -2.407 -2.877) 5.626 4.525 ( -2.479 -0.353 -2.991) 3.901 4.906 ( 4.387 -0.098 -1.843) 4.760 6.268 ( -2.660 -0.169 22.567) 22.724 7.093 ( -2.007 -0.036 16.333) 16.456 7.897 ( -20.731 0.236 4.410) 21.196 9.554 ( 7.914 -2.382 60.541) 61.102 10.187 ( -13.777 0.179 1.803) 13.896 10.837 ( 21.999 9.488 -12.337) 26.948 11.695 ( -8.275 -2.356 -11.712) 14.532 12.343 ( -10.194 -0.750 -1.023) 10.273 12.439 ( -29.090 -18.083 8.118) 35.201 13.448 ( 7.340 0.410 8.567) 11.289 15.123 ( 6.859 2.427 -5.102) 8.886 15.906 ( 11.558 2.202 -10.328) 15.656 ======================= Grid point 109 (43/125) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -5.394 11.174 3.942) 13.019 0.817 ( -12.333 9.817 7.417) 17.421 1.142 ( -7.923 6.534 17.121) 19.965 1.542 ( -3.475 -6.361 0.539) 7.268 1.748 ( 0.033 -0.338 -0.654) 0.737 1.842 ( -0.789 -4.114 4.865) 6.420 1.933 ( 4.333 -1.854 -5.705) 7.400 2.046 ( 1.776 1.939 -1.891) 3.239 2.145 ( 3.375 -1.768 3.705) 5.315 2.261 ( 3.263 -1.203 -4.085) 5.365 2.713 ( 2.510 2.352 -8.413) 9.089 2.957 ( 0.603 0.112 -0.579) 0.844 3.033 ( -1.400 -1.116 -1.008) 2.054 3.289 ( -0.147 1.865 1.114) 2.177 3.364 ( -2.111 1.325 1.554) 2.937 4.104 ( 1.157 -2.320 -4.172) 4.912 4.474 ( -2.949 -0.165 -3.499) 4.579 4.972 ( 2.559 -0.019 -2.622) 3.664 6.225 ( -2.022 -0.172 21.696) 21.791 7.065 ( -1.043 -0.210 18.127) 18.158 7.584 ( -12.435 0.067 4.997) 13.402 9.791 ( 14.079 -8.326 67.931) 69.872 9.972 ( -8.641 0.262 2.146) 8.908 10.971 ( -2.318 7.796 -11.384) 13.991 11.617 ( -0.154 -7.666 -9.558) 12.254 12.093 ( -20.238 -16.052 13.100) 28.963 12.220 ( -7.893 -1.681 -1.474) 8.204 13.552 ( 4.210 0.547 9.670) 10.562 15.204 ( 3.977 2.613 -4.554) 6.586 16.096 ( 10.482 3.050 -13.910) 17.682 ======================= Grid point 110 (44/125) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -0.000 9.416 8.801) 12.889 0.582 ( -0.000 13.910 4.978) 14.774 0.994 ( -0.000 11.244 25.394) 27.772 1.552 ( 0.000 -5.770 1.991) 6.104 1.753 ( 0.000 -0.214 -0.612) 0.648 1.869 ( 0.000 -4.375 6.866) 8.141 2.008 ( 0.000 -2.742 -10.980) 11.317 2.047 ( -0.000 1.987 -1.495) 2.487 2.194 ( 0.000 -1.817 2.644) 3.208 2.287 ( -0.000 0.853 -4.976) 5.049 2.723 ( -0.000 1.259 -9.371) 9.456 2.958 ( 0.000 -0.054 4.591) 4.591 3.042 ( 0.000 -1.681 -3.378) 3.773 3.264 ( -0.000 0.685 2.538) 2.628 3.342 ( -0.000 3.267 -2.171) 3.922 4.111 ( 0.000 -0.301 -3.525) 3.538 4.445 ( 0.000 -0.196 -2.970) 2.976 4.995 ( -0.000 0.024 -2.801) 2.801 6.206 ( 0.000 -0.093 21.211) 21.211 7.059 ( 0.000 -0.506 18.886) 18.892 7.467 ( 0.000 -0.086 5.312) 5.313 9.888 ( -0.000 0.317 2.134) 2.157 10.126 ( 0.000 -21.121 71.614) 74.664 10.819 ( -0.000 0.311 -8.627) 8.632 11.842 ( 0.000 -22.778 13.671) 26.566 11.861 ( 0.000 -0.050 4.225) 4.225 12.147 ( -0.000 0.016 -1.394) 1.394 13.587 ( -0.000 0.578 9.821) 9.838 15.221 ( -0.000 2.545 -4.032) 4.768 16.184 ( -0.000 3.812 -18.441) 18.830 ======================= Grid point 115 (45/125) ======================= q-point: (-0.67 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -3.532 -0.000 2.496) 4.325 1.260 ( -6.421 -0.000 9.937) 11.831 1.440 ( -7.446 -0.000 0.078) 7.447 1.599 ( 4.953 0.000 -1.071) 5.067 1.695 ( 0.038 0.000 -2.691) 2.691 1.774 ( 8.268 0.000 4.907) 9.615 1.822 ( -0.707 -0.000 -3.155) 3.234 1.993 ( 3.851 0.000 -1.511) 4.137 2.099 ( -3.840 -0.000 5.361) 6.594 2.119 ( -8.068 -0.000 2.284) 8.385 2.636 ( 2.895 0.000 -2.828) 4.047 2.947 ( 1.046 0.000 -4.828) 4.940 3.146 ( -4.014 -0.000 -6.832) 7.924 3.166 ( 4.766 0.000 -7.516) 8.900 3.613 ( -5.547 -0.000 10.444) 11.826 3.923 ( 4.093 0.000 -0.694) 4.152 4.554 ( -1.152 -0.000 -1.939) 2.255 4.820 ( 4.418 0.000 -0.747) 4.480 6.312 ( -2.166 -0.000 23.210) 23.311 7.131 ( -1.933 -0.000 14.646) 14.773 8.305 ( -22.291 -0.000 3.905) 22.630 9.433 ( 3.688 0.000 57.688) 57.806 10.430 ( -0.056 -0.000 -3.879) 3.880 10.478 ( 15.285 0.000 -5.896) 16.383 11.793 ( -3.826 -0.000 -6.526) 7.564 12.496 ( -7.122 -0.000 -1.515) 7.282 12.818 ( -32.821 -0.000 1.730) 32.867 13.307 ( 8.001 0.000 6.724) 10.451 15.019 ( 7.726 0.000 -6.106) 9.848 15.737 ( 8.868 0.000 -8.776) 12.477 ======================= Grid point 117 (46/125) ======================= q-point: (-0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.039 8.044 0.307) 8.050 1.155 ( -4.523 1.709 15.067) 15.823 1.262 ( -13.115 -5.251 -1.093) 14.170 1.533 ( -5.971 -1.077 -2.788) 6.677 1.739 ( -0.257 -0.485 -1.210) 1.329 1.845 ( -0.938 -0.101 -2.917) 3.065 1.860 ( 1.055 -0.083 5.590) 5.689 2.027 ( 4.095 2.638 5.466) 7.322 2.058 ( 2.748 0.321 -1.442) 3.120 2.114 ( 3.592 -3.893 0.451) 5.316 2.697 ( 3.802 0.845 -5.481) 6.724 2.956 ( 0.126 0.285 -4.383) 4.394 3.071 ( -3.897 -0.220 -3.701) 5.379 3.266 ( 5.634 0.473 -5.001) 7.548 3.481 ( -8.125 0.167 9.979) 12.869 4.006 ( 4.256 -0.767 -2.143) 4.827 4.522 ( -2.416 -0.120 -2.923) 3.794 4.905 ( 4.439 -0.039 -2.125) 4.922 6.267 ( -2.667 -0.058 22.496) 22.654 7.092 ( -2.038 -0.008 16.411) 16.537 7.900 ( -20.797 0.066 4.535) 21.286 9.531 ( 6.810 -0.699 59.651) 60.043 10.189 ( -13.744 0.067 1.840) 13.867 10.953 ( 25.071 4.217 -15.079) 29.559 11.656 ( -14.110 -1.840 -12.752) 19.107 12.230 ( -29.509 -6.096 11.479) 32.244 12.352 ( -8.268 -0.138 -2.412) 8.614 13.453 ( 7.393 0.159 8.895) 11.567 15.151 ( 6.767 0.987 -5.834) 8.989 15.927 ( 11.551 0.533 -10.260) 15.459 ======================= Grid point 118 (47/125) ======================= q-point: (-0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -8.762 9.984 2.356) 13.491 0.970 ( -7.090 9.026 6.640) 13.261 1.186 ( -1.576 -1.789 9.414) 9.711 1.456 ( -4.084 -3.894 1.185) 5.766 1.734 ( -0.659 -1.379 0.190) 1.541 1.804 ( -1.215 0.062 2.033) 2.369 1.892 ( 1.444 -3.235 -1.264) 3.762 2.074 ( 1.401 1.339 -1.972) 2.765 2.120 ( 3.033 -1.268 5.032) 6.011 2.243 ( 6.037 -0.852 -4.402) 7.520 2.748 ( 2.543 1.798 -7.583) 8.197 2.956 ( 0.078 -0.191 -0.803) 0.830 3.018 ( -2.093 -0.695 -0.744) 2.327 3.317 ( -2.604 1.586 3.398) 4.565 3.369 ( -0.258 -0.496 -0.022) 0.560 4.079 ( 2.616 -0.946 -3.264) 4.288 4.472 ( -2.766 -0.098 -3.695) 4.616 4.971 ( 2.614 -0.015 -2.945) 3.938 6.223 ( -1.958 -0.093 21.670) 21.759 7.062 ( -1.158 -0.077 18.177) 18.214 7.585 ( -12.616 0.012 5.102) 13.608 9.701 ( 10.115 -3.347 67.134) 67.974 9.976 ( -8.601 0.178 2.124) 8.861 11.090 ( -14.541 7.075 -10.736) 19.411 11.466 ( 2.361 -9.860 -14.646) 17.813 11.940 ( -9.510 -4.424 9.158) 13.924 12.214 ( -6.390 -0.075 -2.185) 6.753 13.559 ( 4.236 0.341 10.192) 11.043 15.240 ( 3.876 1.717 -5.486) 6.933 16.122 ( 9.299 0.699 -12.858) 15.884 ======================= Grid point 119 (48/125) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -0.000 8.250 5.979) 10.189 0.812 ( -0.000 14.434 3.361) 14.820 1.146 ( -0.000 6.804 16.252) 17.619 1.457 ( 0.000 -5.800 2.554) 6.337 1.741 ( 0.000 -1.607 0.239) 1.625 1.804 ( 0.000 -2.564 4.133) 4.863 1.949 ( 0.000 -4.522 -7.228) 8.526 2.075 ( -0.000 1.405 -1.434) 2.008 2.162 ( 0.000 -1.943 3.976) 4.426 2.300 ( -0.000 0.766 -5.240) 5.296 2.755 ( -0.000 2.298 -8.910) 9.201 2.957 ( 0.000 -0.038 4.657) 4.657 3.012 ( 0.000 -1.867 -2.177) 2.868 3.268 ( 0.000 -0.099 3.862) 3.863 3.379 ( -0.000 1.588 -2.761) 3.185 4.106 ( 0.000 -0.270 -3.508) 3.519 4.443 ( 0.000 -0.077 -3.614) 3.615 4.996 ( -0.000 0.015 -3.134) 3.134 6.204 ( 0.000 -0.082 21.244) 21.244 7.053 ( 0.000 -0.221 18.957) 18.958 7.466 ( 0.000 -0.077 5.365) 5.366 9.889 ( 0.000 -9.387 77.639) 78.204 9.893 ( -0.000 0.279 2.197) 2.215 10.824 ( -0.000 0.273 -8.721) 8.725 11.616 ( 0.000 -8.463 -12.116) 14.779 11.861 ( 0.000 -0.044 4.292) 4.292 12.148 ( -0.000 0.014 -1.373) 1.373 13.596 ( -0.000 0.481 10.456) 10.467 15.260 ( -0.000 2.239 -5.071) 5.543 16.212 ( -0.000 0.537 -15.177) 15.187 ======================= Grid point 126 (49/125) ======================= q-point: (-0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -15.971 -0.000 2.305) 16.136 1.093 ( -2.353 -0.000 17.540) 17.697 1.109 ( 4.500 0.000 -4.806) 6.584 1.423 ( -4.832 -0.000 -0.062) 4.832 1.721 ( -0.848 -0.000 0.976) 1.293 1.830 ( 0.268 0.000 -4.589) 4.597 1.842 ( -1.708 -0.000 6.890) 7.099 2.085 ( 1.034 0.000 -1.830) 2.102 2.109 ( 2.848 0.000 5.428) 6.129 2.236 ( 7.407 0.000 -4.578) 8.708 2.763 ( 2.691 0.000 -7.102) 7.595 2.953 ( -0.127 -0.000 -0.865) 0.874 3.012 ( -2.405 -0.000 -0.687) 2.501 3.334 ( -6.920 -0.000 7.205) 9.990 3.360 ( 3.846 0.000 -3.563) 5.243 4.072 ( 3.048 0.000 -3.091) 4.341 4.471 ( -2.703 -0.000 -3.779) 4.646 4.971 ( 2.635 0.000 -3.073) 4.048 6.222 ( -1.940 -0.000 21.662) 21.749 7.062 ( -1.189 -0.000 18.200) 18.239 7.585 ( -12.672 -0.000 5.150) 13.679 9.676 ( 9.062 0.000 66.633) 67.246 9.977 ( -8.580 -0.000 2.135) 8.841 11.166 ( -30.589 -0.000 -7.397) 31.471 11.365 ( 16.271 0.000 -19.581) 25.459 11.910 ( -6.365 -0.000 7.867) 10.120 12.213 ( -6.330 -0.000 -2.201) 6.702 13.562 ( 4.245 0.000 10.387) 11.221 15.254 ( 3.827 0.000 -5.850) 6.991 16.126 ( 8.926 0.000 -12.491) 15.353 ======================= Grid point 128 (50/125) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -0.000 3.609 4.413) 5.701 1.020 ( -0.000 10.491 9.933) 14.448 1.180 ( 0.000 -2.600 1.351) 2.930 1.384 ( 0.000 -2.762 3.150) 4.189 1.716 ( 0.000 -0.722 2.219) 2.334 1.804 ( -0.000 2.261 2.155) 3.123 1.869 ( 0.000 -5.014 -2.740) 5.714 2.090 ( -0.000 0.494 -1.417) 1.501 2.140 ( 0.000 -0.743 4.568) 4.628 2.309 ( -0.000 0.306 -5.395) 5.404 2.785 ( -0.000 1.138 -7.965) 8.046 2.957 ( 0.000 -0.012 4.696) 4.696 2.989 ( 0.000 -0.882 -1.677) 1.895 3.264 ( 0.000 -0.179 4.335) 4.338 3.395 ( -0.000 0.505 -3.002) 3.044 4.103 ( 0.000 -0.108 -3.497) 3.499 4.442 ( 0.000 -0.017 -3.998) 3.998 4.996 ( -0.000 0.005 -3.352) 3.352 6.203 ( 0.000 -0.032 21.265) 21.265 7.051 ( 0.000 -0.057 18.971) 18.971 7.465 ( 0.000 -0.030 5.400) 5.400 9.800 ( 0.000 -2.518 76.509) 76.550 9.896 ( -0.000 0.110 2.239) 2.241 10.827 ( -0.000 0.108 -8.783) 8.784 11.533 ( 0.000 -2.466 -20.829) 20.975 11.860 ( 0.000 -0.017 4.335) 4.335 12.148 ( -0.000 0.006 -1.359) 1.359 13.601 ( -0.000 0.182 10.841) 10.843 15.286 ( -0.000 0.884 -5.740) 5.807 16.215 ( 0.000 -0.021 -13.868) 13.868 ======================= Grid point 170 (51/125) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 0.000 16.283) 16.283 0.639 ( 0.000 0.000 16.703) 16.703 1.361 ( 0.000 0.000 27.369) 27.369 1.708 ( 0.000 0.000 3.251) 3.251 1.740 ( 0.000 0.000 -0.750) 0.750 1.853 ( 0.000 0.000 -4.815) 4.815 1.936 ( 0.000 0.000 -5.783) 5.783 2.042 ( 0.000 0.000 1.329) 1.329 2.159 ( 0.000 0.000 -6.342) 6.342 2.274 ( 0.000 0.000 1.968) 1.968 2.589 ( 0.000 0.000 -7.801) 7.801 2.989 ( 0.000 0.000 -2.494) 2.494 3.082 ( 0.000 0.000 8.236) 8.236 3.216 ( 0.000 0.000 -0.432) 0.432 3.281 ( 0.000 0.000 1.503) 1.503 4.019 ( 0.000 0.000 -6.654) 6.654 4.410 ( 0.000 0.000 -1.557) 1.557 4.925 ( 0.000 0.000 -5.001) 5.001 6.724 ( 0.000 0.000 30.930) 30.930 7.539 ( 0.000 0.000 29.586) 29.586 7.606 ( 0.000 0.000 8.697) 8.697 9.928 ( 0.000 0.000 2.544) 2.544 10.430 ( 0.000 0.000 -20.174) 20.174 10.604 ( 0.000 0.000 -12.751) 12.751 11.951 ( 0.000 0.000 4.682) 4.682 12.115 ( 0.000 0.000 -1.715) 1.715 13.783 ( 0.000 0.000 13.641) 13.641 13.881 ( 0.000 0.000 15.838) 15.838 15.094 ( 0.000 0.000 -5.559) 5.559 15.572 ( 0.000 0.000 -9.605) 9.605 ======================= Grid point 171 (52/125) ======================= q-point: ( 0.11 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 5.844 -0.103 15.180) 16.266 0.795 ( 15.034 -1.890 12.021) 19.342 1.436 ( 7.046 -1.978 24.639) 25.703 1.703 ( -0.135 1.681 1.429) 2.210 1.742 ( 0.736 0.358 -0.359) 0.894 1.811 ( -3.601 -0.506 -5.160) 6.313 1.947 ( -0.416 -0.575 -4.410) 4.467 2.038 ( -0.393 0.615 2.628) 2.727 2.143 ( -2.162 0.069 -5.511) 5.920 2.270 ( 0.083 0.309 1.294) 1.333 2.533 ( -3.870 1.527 -7.048) 8.184 2.968 ( -3.513 0.150 0.071) 3.517 3.032 ( -1.472 0.032 0.408) 1.528 3.252 ( -3.129 -0.419 0.785) 3.253 3.320 ( 7.506 -2.508 3.385) 8.608 4.030 ( 0.103 0.355 -8.127) 8.135 4.432 ( 2.591 0.180 -1.428) 2.965 4.912 ( -1.334 0.199 -4.381) 4.584 6.757 ( 3.298 0.062 31.362) 31.535 7.530 ( -0.829 0.015 29.053) 29.064 7.712 ( 11.276 -0.072 8.319) 14.013 10.006 ( 8.048 -0.183 2.049) 8.306 10.371 ( -6.822 -1.864 -17.952) 19.295 10.690 ( 7.995 -0.123 -3.118) 8.582 11.833 ( -10.856 0.553 12.697) 16.714 12.169 ( 5.670 0.000 -1.932) 5.991 13.633 ( -8.860 22.648 17.714) 30.087 13.748 ( -5.570 -0.637 13.146) 14.291 15.061 ( -3.623 -0.118 -5.580) 6.654 15.573 ( -3.549 -6.229 -11.493) 13.546 ======================= Grid point 172 (53/125) ======================= q-point: ( 0.22 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 9.194 -0.267 12.143) 15.233 1.080 ( 12.631 -3.336 9.100) 15.921 1.597 ( 6.264 0.506 12.262) 13.779 1.670 ( -1.280 1.909 0.888) 2.464 1.737 ( -3.467 -0.195 -3.083) 4.643 1.806 ( 6.744 0.703 1.566) 6.959 1.919 ( -2.615 -0.912 -3.424) 4.404 2.009 ( -2.180 0.725 4.703) 5.234 2.060 ( -6.418 0.658 -2.926) 7.084 2.282 ( 1.509 0.779 0.198) 1.710 2.472 ( -1.718 -0.134 -6.501) 6.725 2.889 ( -3.789 0.061 -0.393) 3.810 3.036 ( 1.223 0.580 -4.572) 4.768 3.176 ( -5.185 0.018 -1.712) 5.460 3.494 ( 8.233 -3.838 5.432) 10.583 3.994 ( -3.242 0.488 -6.801) 7.550 4.489 ( 3.219 0.204 -1.354) 3.498 4.875 ( -2.359 0.501 -2.739) 3.650 6.828 ( 4.219 0.203 32.874) 33.145 7.515 ( -0.714 -0.065 27.137) 27.146 8.000 ( 19.364 -0.316 7.135) 20.640 10.141 ( -3.546 -2.802 -10.634) 11.555 10.286 ( 4.552 -1.112 -2.123) 5.144 10.818 ( 3.750 0.385 29.756) 29.994 11.658 ( -4.433 1.337 9.419) 10.496 12.306 ( 8.796 0.066 -1.988) 9.018 13.361 ( -0.299 20.259 7.075) 21.461 13.621 ( -9.048 -0.743 11.556) 14.696 14.968 ( -6.502 -0.136 -5.762) 8.689 15.528 ( -5.927 -4.805 -12.838) 14.934 ======================= Grid point 173 (54/125) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 10.841 -0.369 9.387) 14.345 1.304 ( 8.654 -3.714 7.372) 11.960 1.568 ( -3.402 3.767 -0.549) 5.106 1.661 ( -4.592 -0.108 1.238) 4.757 1.691 ( 1.896 0.509 2.776) 3.400 1.838 ( -3.395 0.693 -3.928) 5.238 1.900 ( -3.817 3.252 -2.089) 5.433 1.930 ( -4.852 -0.128 -1.931) 5.223 2.059 ( 9.136 -2.132 9.760) 13.538 2.303 ( 1.005 0.582 1.398) 1.818 2.474 ( 1.615 -1.033 -5.425) 5.753 2.840 ( -1.701 -0.059 -2.586) 3.096 3.052 ( -0.561 0.671 -6.996) 7.051 3.068 ( -4.419 1.144 -5.800) 7.380 3.666 ( 6.833 -3.595 6.207) 9.907 3.926 ( -3.492 -0.090 -2.921) 4.554 4.536 ( 1.938 0.058 -0.391) 1.978 4.823 ( -2.540 0.721 -0.706) 2.733 6.897 ( 3.237 0.237 35.039) 35.189 7.506 ( -0.307 -0.105 24.297) 24.299 8.390 ( 21.824 -0.340 5.361) 22.476 9.947 ( -15.684 -4.215 -14.908) 22.045 10.501 ( 12.633 0.009 3.951) 13.236 10.805 ( -2.661 1.417 63.884) 63.955 11.666 ( 3.992 0.505 -5.299) 6.654 12.472 ( 8.938 0.164 -0.992) 8.995 13.292 ( 5.939 12.353 -4.324) 14.372 13.442 ( -10.404 -0.580 8.974) 13.752 14.838 ( -7.342 -0.234 -6.160) 9.586 15.450 ( -5.219 -2.485 -13.258) 14.463 ======================= Grid point 174 (55/125) ======================= q-point: ( 0.44 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 11.582 -0.401 7.301) 13.697 1.420 ( -0.563 0.021 3.800) 3.841 1.448 ( -7.215 -0.441 4.662) 8.602 1.623 ( 3.492 0.208 0.423) 3.524 1.717 ( -0.165 0.357 4.420) 4.437 1.744 ( -4.406 1.323 -5.025) 6.813 1.834 ( -0.696 1.274 -4.499) 4.727 1.854 ( -3.401 -0.837 -1.714) 3.899 2.218 ( 5.839 -0.571 6.256) 8.577 2.292 ( -1.988 0.348 2.899) 3.532 2.545 ( 3.820 -0.943 -2.735) 4.792 2.817 ( -1.030 0.212 -3.985) 4.122 2.951 ( -3.869 0.866 -10.125) 10.874 3.069 ( 0.440 0.350 -8.396) 8.415 3.783 ( 3.138 -1.622 6.181) 7.119 3.878 ( -1.736 -0.098 0.245) 1.756 4.559 ( 0.626 -0.036 0.595) 0.865 4.781 ( -1.194 0.399 0.745) 1.463 6.937 ( 1.195 0.105 36.669) 36.688 7.504 ( -0.064 -0.049 22.147) 22.147 8.737 ( 12.905 0.023 4.247) 13.586 9.706 ( -10.683 -1.968 -14.398) 18.036 10.675 ( 5.336 0.031 4.911) 7.252 10.754 ( -1.296 0.710 74.277) 74.292 11.726 ( 1.975 0.092 -7.523) 7.779 12.605 ( 4.690 0.120 0.985) 4.794 13.286 ( -5.643 -0.262 6.036) 8.267 13.331 ( 3.918 4.149 -9.861) 11.393 14.731 ( -3.625 -0.170 -6.554) 7.492 15.393 ( -2.066 -0.728 -13.335) 13.514 ======================= Grid point 180 (56/125) ======================= q-point: ( 0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 9.302 0.000 13.194) 16.143 1.053 ( 12.741 0.000 9.734) 16.033 1.598 ( 8.504 0.000 14.159) 16.516 1.687 ( -1.753 -0.000 0.611) 1.857 1.733 ( -4.590 -0.000 -3.795) 5.955 1.814 ( 8.168 0.000 2.403) 8.514 1.911 ( -3.163 -0.000 -4.002) 5.101 2.016 ( -2.508 -0.000 3.834) 4.582 2.065 ( -6.489 -0.000 -3.075) 7.181 2.288 ( 1.464 0.000 -0.157) 1.472 2.473 ( -2.379 -0.000 -5.937) 6.396 2.890 ( -3.856 -0.000 0.039) 3.856 3.040 ( 1.201 0.000 -4.746) 4.896 3.177 ( -4.641 -0.000 -1.263) 4.810 3.460 ( 8.583 0.000 4.995) 9.931 3.998 ( -3.537 -0.000 -7.591) 8.374 4.491 ( 3.151 0.000 -1.369) 3.436 4.879 ( -2.306 -0.000 -2.550) 3.438 6.830 ( 4.239 0.000 32.811) 33.084 7.514 ( -0.738 -0.000 27.053) 27.063 7.997 ( 19.315 0.000 7.133) 20.590 10.117 ( -5.574 -0.000 -12.590) 13.768 10.278 ( 6.768 0.000 -1.160) 6.866 10.821 ( 4.164 0.000 29.982) 30.269 11.669 ( -4.833 -0.000 9.637) 10.781 12.307 ( 8.828 0.000 -1.935) 9.037 13.541 ( -7.337 -0.000 3.173) 7.994 13.612 ( -8.755 -0.000 11.657) 14.578 14.968 ( -6.365 -0.000 -5.511) 8.419 15.481 ( -4.084 -0.000 -10.995) 11.729 ======================= Grid point 181 (57/125) ======================= q-point: ( 0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 10.911 0.036 10.570) 15.191 1.262 ( 9.709 -1.364 7.804) 12.531 1.617 ( -5.567 2.290 -0.195) 6.023 1.651 ( -3.540 -1.088 0.037) 3.703 1.696 ( 2.565 0.151 3.887) 4.660 1.843 ( -3.843 0.076 -4.266) 5.742 1.927 ( -7.551 0.227 -4.226) 8.656 1.940 ( -3.945 0.864 1.162) 4.203 2.040 ( 12.197 -0.356 9.445) 15.431 2.308 ( 0.450 0.041 0.452) 0.639 2.464 ( 1.477 -0.273 -4.469) 4.714 2.841 ( -1.540 0.072 -2.007) 2.530 3.060 ( 0.629 0.296 -7.188) 7.221 3.081 ( -5.470 0.423 -5.284) 7.617 3.622 ( 8.041 -1.553 5.513) 9.872 3.924 ( -3.878 -0.107 -3.998) 5.571 4.536 ( 1.765 -0.001 -0.507) 1.837 4.831 ( -2.587 0.296 -0.367) 2.630 6.900 ( 3.186 0.106 34.972) 35.117 7.505 ( -0.287 -0.039 24.230) 24.232 8.386 ( 22.007 -0.147 5.334) 22.645 9.900 ( -14.477 -1.530 -14.614) 20.627 10.501 ( 12.687 0.014 3.845) 13.257 10.820 ( -2.780 0.449 63.949) 64.011 11.672 ( 3.473 0.189 -4.779) 5.910 12.474 ( 8.957 0.064 -0.855) 8.998 13.433 ( -8.443 0.943 6.596) 10.756 13.443 ( -2.769 4.084 -4.607) 6.751 14.839 ( -7.170 0.193 -5.812) 9.232 15.416 ( -3.603 -1.396 -12.236) 12.832 ======================= Grid point 182 (58/125) ======================= q-point: ( 0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 11.642 -0.086 7.905) 14.072 1.410 ( 4.093 -0.879 4.166) 5.906 1.452 ( -10.406 0.602 4.591) 11.390 1.628 ( 1.913 0.351 0.773) 2.092 1.723 ( -0.297 0.348 3.949) 3.976 1.761 ( -4.884 0.732 -5.594) 7.462 1.825 ( -3.483 -1.217 -5.017) 6.228 1.861 ( -2.433 0.567 -0.632) 2.577 2.217 ( 6.329 0.300 7.081) 9.502 2.297 ( -1.707 0.187 1.827) 2.507 2.533 ( 4.723 -0.545 -2.333) 5.296 2.824 ( -0.399 0.526 -3.463) 3.525 2.963 ( -5.403 0.589 -10.033) 11.411 3.070 ( -0.192 -0.150 -8.593) 8.597 3.760 ( 5.223 -1.126 5.869) 7.937 3.876 ( -1.438 -0.195 -0.298) 1.482 4.557 ( 0.527 -0.154 0.463) 0.718 4.788 ( -1.634 0.348 1.007) 1.951 6.939 ( 1.062 0.098 36.647) 36.662 7.503 ( 0.007 -0.029 22.118) 22.118 8.737 ( 13.001 -0.033 4.234) 13.673 9.681 ( -7.900 -1.099 -13.987) 16.102 10.676 ( 5.354 0.045 4.412) 6.938 10.762 ( -2.398 0.320 74.833) 74.872 11.728 ( 1.815 0.060 -7.421) 7.640 12.607 ( 4.543 0.074 1.089) 4.672 13.282 ( -5.265 -0.168 6.016) 7.997 13.388 ( -2.684 2.684 -10.769) 11.419 14.733 ( -3.159 0.372 -6.540) 7.273 15.381 ( -0.926 -0.755 -13.017) 13.072 ======================= Grid point 183 (59/125) ======================= q-point: (-0.56 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -11.165 0.738 6.569) 12.975 1.414 ( 2.950 -0.287 3.397) 4.508 1.458 ( 6.687 0.257 4.226) 7.915 1.625 ( -5.803 0.644 0.121) 5.840 1.709 ( -2.516 -0.995 2.102) 3.426 1.723 ( 5.842 -0.889 -1.676) 6.143 1.802 ( -0.678 -2.258 -3.645) 4.342 1.871 ( 3.290 0.824 -2.649) 4.303 2.234 ( -4.548 1.304 5.182) 7.017 2.286 ( 1.504 -0.386 4.264) 4.538 2.561 ( -2.680 0.969 -3.056) 4.179 2.820 ( 1.162 0.630 -4.376) 4.571 2.935 ( 2.764 -1.162 -10.147) 10.580 3.060 ( -1.160 -0.673 -8.451) 8.557 3.807 ( -0.632 1.282 6.515) 6.670 3.878 ( 1.765 -0.062 0.681) 1.893 4.558 ( -0.672 -0.188 0.619) 0.933 4.776 ( 0.620 -0.202 0.595) 0.883 6.936 ( -1.345 -0.049 36.687) 36.712 7.504 ( 0.147 0.047 22.183) 22.183 8.736 ( -12.746 -0.091 4.321) 13.459 9.739 ( 13.970 2.032 -15.100) 20.671 10.675 ( -5.350 0.025 5.014) 7.333 10.741 ( -0.082 -0.884 74.257) 74.262 11.725 ( -2.155 -0.081 -7.623) 7.922 12.603 ( -4.852 -0.111 0.869) 4.931 13.267 ( -10.915 -3.633 -8.443) 14.270 13.290 ( 6.031 0.234 6.079) 8.567 14.739 ( 4.123 0.730 -7.264) 8.385 15.402 ( 3.102 0.307 -13.471) 13.827 ======================= Grid point 184 (60/125) ======================= q-point: (-0.44 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -10.014 1.633 7.326) 12.515 1.375 ( -6.280 4.937 6.889) 10.548 1.498 ( -0.344 -4.908 -1.070) 5.035 1.653 ( 3.029 -1.228 2.730) 4.259 1.681 ( 0.506 -0.700 0.819) 1.190 1.823 ( 2.382 -1.021 -1.811) 3.161 1.842 ( 3.719 -3.703 -2.898) 5.995 1.936 ( 3.826 0.502 -2.616) 4.662 2.104 ( -6.665 3.211 8.793) 11.491 2.287 ( -1.918 -1.446 2.979) 3.827 2.496 ( -1.388 1.629 -6.559) 6.899 2.844 ( 1.782 0.397 -3.360) 3.824 3.040 ( -0.021 -0.929 -6.841) 6.904 3.048 ( 5.542 -1.199 -6.216) 8.414 3.726 ( -5.483 3.720 7.089) 9.703 3.925 ( 2.960 -0.244 -1.412) 3.288 4.534 ( -2.113 -0.184 -0.251) 2.135 4.811 ( 2.412 -0.763 -1.196) 2.798 6.893 ( -3.313 -0.217 35.122) 35.279 7.508 ( 0.346 0.129 24.397) 24.400 8.396 ( -21.541 0.329 5.436) 22.219 10.027 ( 17.921 5.579 -15.982) 24.652 10.501 ( -12.490 0.056 4.049) 13.130 10.775 ( 2.138 -2.320 64.423) 64.500 11.657 ( -4.941 -0.633 -6.110) 7.884 12.469 ( -8.910 -0.191 -1.195) 8.992 13.084 ( -14.520 -12.642 -0.953) 19.276 13.452 ( 10.695 0.649 9.051) 14.026 14.848 ( 7.608 0.913 -7.233) 10.538 15.485 ( 6.646 1.737 -14.085) 15.671 ======================= Grid point 185 (61/125) ======================= q-point: (-0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -8.322 2.283 9.155) 12.581 1.154 ( -12.445 5.634 7.355) 15.514 1.555 ( -0.624 -5.239 5.430) 7.571 1.642 ( -1.842 -1.448 5.507) 5.984 1.735 ( 1.882 -0.515 -1.925) 2.741 1.799 ( -4.020 -0.204 -0.098) 4.026 1.932 ( 2.985 0.302 -3.378) 4.518 1.995 ( 2.047 -0.906 3.805) 4.414 2.054 ( 4.235 0.412 0.104) 4.256 2.263 ( -1.459 -1.518 1.412) 2.535 2.485 ( 1.081 1.547 -7.754) 7.980 2.889 ( 3.491 0.003 -1.226) 3.700 3.023 ( -1.061 -0.925 -4.267) 4.493 3.178 ( 6.464 0.276 -2.473) 6.926 3.565 ( -8.029 4.576 6.444) 11.266 3.984 ( 2.643 -0.824 -4.960) 5.680 4.485 ( -3.359 -0.316 -1.322) 3.624 4.864 ( 2.486 -0.761 -3.222) 4.140 6.824 ( -4.174 -0.263 33.009) 33.273 7.516 ( 0.669 0.125 27.328) 27.337 8.006 ( -19.485 0.439 7.160) 20.763 10.191 ( -4.581 2.805 -4.353) 6.914 10.326 ( 4.229 4.367 -6.067) 8.588 10.807 ( -2.406 -1.104 29.502) 29.620 11.625 ( 2.742 -2.886 8.791) 9.651 12.305 ( -8.713 -0.103 -2.120) 8.967 12.985 ( -11.603 -24.440 12.373) 29.749 13.634 ( 9.263 0.946 11.652) 14.915 14.976 ( 6.777 0.908 -6.787) 9.634 15.602 ( 8.058 3.918 -15.164) 17.613 ======================= Grid point 186 (62/125) ======================= q-point: (-0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -5.254 2.228 12.279) 13.541 0.851 ( -14.591 4.907 10.296) 18.520 1.487 ( -4.803 3.610 22.279) 23.075 1.652 ( -0.585 -4.291 1.819) 4.697 1.738 ( -0.017 -0.078 -0.470) 0.476 1.812 ( 2.827 -0.946 -6.003) 6.702 1.964 ( 1.247 1.494 -4.206) 4.634 2.018 ( 0.089 -1.665 4.866) 5.144 2.138 ( 2.800 -0.597 -5.827) 6.493 2.261 ( -0.005 -0.831 1.929) 2.100 2.508 ( 1.949 -0.715 -8.337) 8.592 2.963 ( 3.346 -0.516 -0.717) 3.460 3.031 ( 2.094 -0.208 0.909) 2.292 3.267 ( 3.700 1.433 0.367) 3.985 3.380 ( -7.741 4.220 3.761) 9.585 4.020 ( 0.260 -0.820 -7.145) 7.197 4.427 ( -2.741 -0.440 -1.555) 3.182 4.906 ( 1.429 -0.507 -4.695) 4.934 6.755 ( -3.193 -0.137 31.446) 31.608 7.529 ( 0.755 0.008 29.356) 29.365 7.714 ( -11.457 0.162 8.357) 14.182 10.012 ( -8.226 0.413 2.283) 8.547 10.431 ( 7.031 5.519 -13.756) 16.405 10.694 ( -7.836 0.445 -4.782) 9.190 11.812 ( 12.047 -2.320 14.579) 19.054 12.169 ( -5.625 -0.003 -1.939) 5.950 13.082 ( -4.872 -40.282 31.988) 51.668 13.761 ( 5.220 1.012 13.178) 14.211 15.069 ( 3.849 0.837 -6.382) 7.500 15.695 ( 6.094 6.998 -16.642) 19.054 ======================= Grid point 187 (63/125) ======================= q-point: (-0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -0.000 3.573 15.257) 15.670 0.650 ( -0.000 1.793 14.652) 14.761 1.402 ( -0.000 4.620 26.092) 26.498 1.677 ( 0.000 -3.594 3.120) 4.759 1.741 ( -0.000 0.029 -0.719) 0.719 1.853 ( 0.000 -0.456 -6.110) 6.127 1.955 ( -0.000 2.143 -5.299) 5.716 2.032 ( 0.000 -1.402 2.839) 3.166 2.160 ( -0.000 0.094 -6.613) 6.614 2.269 ( 0.000 -0.621 2.350) 2.430 2.552 ( 0.000 -3.317 -8.080) 8.734 2.991 ( 0.000 -0.122 -3.106) 3.108 3.082 ( -0.000 0.024 8.261) 8.261 3.248 ( -0.000 3.362 -0.180) 3.367 3.296 ( -0.000 1.773 1.260) 2.175 4.017 ( 0.000 -0.170 -6.638) 6.640 4.406 ( 0.000 -0.485 -1.571) 1.644 4.923 ( 0.000 -0.315 -5.152) 5.162 6.724 ( 0.000 -0.028 30.947) 30.947 7.538 ( 0.000 -0.058 29.836) 29.836 7.606 ( 0.000 -0.007 8.718) 8.718 9.930 ( -0.000 0.262 2.565) 2.579 10.461 ( -0.000 3.936 -18.080) 18.503 10.606 ( -0.000 0.135 -12.773) 12.773 11.951 ( -0.000 0.016 4.699) 4.699 12.115 ( -0.000 0.032 -1.705) 1.705 13.423 ( 0.000 -46.578 35.701) 58.686 13.804 ( -0.000 0.504 13.771) 13.780 15.099 ( -0.000 0.615 -6.014) 6.046 15.686 ( -0.000 9.906 -15.975) 18.797 ======================= Grid point 190 (64/125) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 11.648 0.000 8.124) 14.202 1.402 ( 4.932 0.000 4.247) 6.509 1.458 ( -10.817 -0.000 4.561) 11.739 1.631 ( 1.502 0.000 0.928) 1.766 1.726 ( -0.267 -0.000 3.639) 3.649 1.767 ( -5.006 -0.000 -5.580) 7.496 1.814 ( -4.038 -0.000 -5.435) 6.771 1.864 ( -2.699 -0.000 -0.018) 2.699 2.221 ( 6.231 0.000 7.469) 9.727 2.298 ( -1.393 -0.000 1.315) 1.916 2.529 ( 5.064 0.000 -2.157) 5.504 2.829 ( 0.004 0.000 -3.215) 3.215 2.968 ( -6.292 -0.000 -9.926) 11.753 3.068 ( -0.337 -0.000 -8.765) 8.771 3.750 ( 6.047 0.000 5.729) 8.330 3.874 ( -1.274 -0.000 -0.551) 1.388 4.556 ( 0.470 0.000 0.391) 0.612 4.791 ( -1.791 -0.000 1.137) 2.121 6.939 ( 1.009 0.000 36.636) 36.650 7.503 ( 0.035 0.000 22.107) 22.107 8.736 ( 13.027 0.000 4.244) 13.701 9.672 ( -6.819 -0.000 -13.869) 15.455 10.676 ( 5.369 0.000 4.144) 6.783 10.765 ( -2.817 -0.000 75.148) 75.201 11.728 ( 1.752 0.000 -7.377) 7.582 12.607 ( 4.484 0.000 1.132) 4.625 13.281 ( -5.113 -0.000 6.006) 7.888 13.410 ( -5.391 -0.000 -11.013) 12.262 14.737 ( -3.028 -0.000 -6.736) 7.385 15.374 ( -0.374 -0.000 -12.821) 12.826 ======================= Grid point 191 (65/125) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -10.386 0.439 6.156) 12.082 1.417 ( -0.270 0.450 2.339) 2.397 1.451 ( 9.912 -0.786 4.159) 10.778 1.645 ( -5.775 1.774 0.754) 6.088 1.681 ( -4.004 -2.031 -2.802) 5.292 1.720 ( 5.493 0.088 3.607) 6.572 1.773 ( -1.307 -1.086 -3.963) 4.312 1.879 ( 3.362 0.251 -2.525) 4.212 2.254 ( -3.185 0.958 3.568) 4.877 2.279 ( 0.436 -0.454 6.149) 6.181 2.573 ( -1.822 0.422 -3.147) 3.661 2.833 ( 0.816 0.707 -4.257) 4.391 2.917 ( 2.332 -0.834 -10.404) 10.694 3.051 ( -1.509 -0.336 -8.657) 8.794 3.821 ( 1.234 0.462 6.773) 6.900 3.877 ( 1.477 -0.052 0.828) 1.694 4.555 ( -0.675 -0.132 0.546) 0.878 4.775 ( 0.214 -0.040 0.595) 0.633 6.935 ( -1.444 -0.008 36.696) 36.725 7.505 ( 0.202 0.020 22.209) 22.210 8.735 ( -12.615 -0.054 4.399) 13.361 9.764 ( 16.225 0.886 -15.731) 22.617 10.676 ( -5.385 0.035 4.351) 6.923 10.729 ( -1.092 -0.436 75.095) 75.104 11.724 ( -2.272 -0.032 -7.678) 8.007 12.602 ( -4.955 -0.045 0.796) 5.019 13.225 ( -15.234 -1.424 -7.321) 16.962 13.292 ( 6.313 0.095 6.096) 8.776 14.749 ( 4.322 0.415 -8.039) 9.137 15.404 ( 3.714 0.047 -13.458) 13.961 ======================= Grid point 192 (66/125) ======================= q-point: (-0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -8.012 2.555 5.130) 9.851 1.402 ( -1.062 -3.951 2.175) 4.633 1.474 ( -7.654 4.655 2.775) 9.378 1.619 ( -1.048 -3.083 3.449) 4.743 1.671 ( 4.723 -0.468 -0.329) 4.757 1.789 ( 2.976 -2.416 -2.200) 4.420 1.813 ( 3.092 -0.451 -1.195) 3.345 1.944 ( 3.203 0.344 -3.211) 4.549 2.156 ( -5.127 3.231 7.061) 9.305 2.258 ( -3.048 -2.145 5.058) 6.283 2.521 ( -0.967 1.288 -7.172) 7.350 2.851 ( 1.570 0.420 -3.944) 4.265 3.025 ( -1.540 -0.800 -6.826) 7.043 3.033 ( 7.856 -0.684 -6.364) 10.133 3.777 ( -4.625 2.396 7.885) 9.450 3.919 ( 2.564 -0.451 -0.317) 2.623 4.531 ( -2.160 -0.195 -0.197) 2.178 4.801 ( 2.233 -0.459 -1.578) 2.773 6.890 ( -3.380 -0.115 35.180) 35.342 7.510 ( 0.387 0.090 24.485) 24.489 8.400 ( -21.290 0.181 5.526) 21.996 10.111 ( 20.652 4.345 -18.333) 27.955 10.503 ( -12.200 0.120 3.926) 12.817 10.737 ( 0.870 -2.225 66.420) 66.463 11.647 ( -5.977 -0.458 -6.828) 9.086 12.466 ( -8.885 -0.127 -1.368) 8.991 12.918 ( -20.544 -7.580 1.631) 21.958 13.461 ( 10.912 0.412 9.066) 14.193 14.862 ( 7.711 0.796 -8.413) 11.440 15.505 ( 7.386 0.750 -14.421) 16.220 ======================= Grid point 193 (67/125) ======================= q-point: (-0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -6.158 5.182 5.035) 9.493 1.246 ( -12.910 5.065 4.063) 14.451 1.451 ( 1.316 -6.384 5.107) 8.280 1.607 ( -2.172 -3.426 6.183) 7.395 1.723 ( 0.990 -0.776 -1.613) 2.046 1.799 ( -3.167 0.221 -0.829) 3.281 1.923 ( 6.081 -1.043 -2.069) 6.508 1.989 ( 2.452 0.058 -1.513) 2.882 2.077 ( 0.019 2.246 4.319) 4.868 2.235 ( -0.973 -1.988 3.522) 4.160 2.516 ( 1.240 2.068 -8.638) 8.969 2.889 ( 2.997 0.042 -1.910) 3.554 3.008 ( -0.714 -0.867 -4.072) 4.224 3.183 ( 7.723 0.311 -3.043) 8.307 3.629 ( -8.531 3.227 7.692) 11.931 3.970 ( 2.271 -0.787 -3.189) 3.994 4.480 ( -3.465 -0.283 -1.303) 3.713 4.852 ( 2.613 -0.662 -3.774) 4.638 6.821 ( -4.130 -0.191 33.128) 33.385 7.518 ( 0.640 0.133 27.522) 27.530 8.013 ( -19.613 0.340 7.212) 20.900 10.220 ( -11.173 0.977 0.449) 11.225 10.427 ( 12.278 7.829 -9.398) 17.331 10.779 ( -0.195 -2.509 30.754) 30.857 11.568 ( -1.465 -4.041 7.842) 8.943 12.303 ( -8.613 -0.089 -2.270) 8.908 12.645 ( -19.274 -17.021 14.362) 29.453 13.648 ( 9.428 0.760 11.654) 15.010 14.993 ( 6.868 1.023 -8.080) 10.654 15.648 ( 8.888 1.912 -16.177) 18.557 ======================= Grid point 194 (68/125) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -3.662 6.161 7.277) 10.214 0.942 ( -14.041 6.042 7.413) 16.989 1.512 ( 0.299 -2.064 13.965) 14.120 1.590 ( -2.096 -2.701 7.348) 8.104 1.737 ( 0.147 -0.137 -0.060) 0.210 1.774 ( 0.424 -3.155 -6.157) 6.931 1.989 ( 1.878 0.809 -1.285) 2.415 2.001 ( -0.354 0.386 3.912) 3.947 2.127 ( 3.631 -0.637 -6.217) 7.227 2.245 ( 0.324 -1.089 3.029) 3.235 2.521 ( 0.961 1.964 -9.847) 10.087 2.953 ( 2.739 -0.717 -1.383) 3.151 3.026 ( 2.802 -0.329 1.585) 3.236 3.292 ( 4.599 1.622 -0.039) 4.877 3.438 ( -8.814 2.852 4.912) 10.486 4.007 ( 0.798 -0.778 -5.940) 6.044 4.420 ( -2.942 -0.473 -1.740) 3.451 4.897 ( 1.569 -0.579 -5.187) 5.450 6.753 ( -3.059 -0.130 31.548) 31.696 7.530 ( 0.666 0.069 29.741) 29.748 7.716 ( -11.715 0.151 8.412) 14.423 10.018 ( -8.352 0.413 2.498) 8.728 10.542 ( 6.928 7.993 -5.078) 11.733 10.708 ( -6.669 1.629 -10.372) 12.438 11.742 ( 13.572 -7.453 21.942) 26.855 12.169 ( -5.569 -0.017 -1.906) 5.886 12.496 ( -16.806 -30.254 32.878) 47.736 13.778 ( 5.261 1.024 13.201) 14.247 15.085 ( 3.913 1.112 -7.604) 8.623 15.776 ( 6.667 3.345 -18.643) 20.079 ======================= Grid point 195 (69/125) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.000 6.106 8.861) 10.762 0.720 ( -0.000 5.646 12.923) 14.103 1.486 ( -0.000 5.093 23.147) 23.700 1.605 ( 0.000 -5.109 3.417) 6.146 1.741 ( 0.000 -0.014 -0.549) 0.549 1.820 ( 0.000 -4.083 -8.079) 9.053 1.994 ( -0.000 2.465 -4.532) 5.159 2.001 ( 0.000 -1.925 5.948) 6.252 2.162 ( -0.000 0.112 -7.399) 7.400 2.256 ( 0.000 -0.884 3.115) 3.238 2.522 ( -0.000 0.069 -9.726) 9.726 2.982 ( 0.000 -0.913 -3.259) 3.385 3.082 ( -0.000 0.040 8.322) 8.323 3.299 ( -0.000 2.709 1.193) 2.960 3.332 ( -0.000 2.395 0.557) 2.459 4.014 ( 0.000 -0.264 -6.598) 6.603 4.396 ( 0.000 -0.679 -1.657) 1.791 4.916 ( 0.000 -0.489 -5.544) 5.565 6.723 ( 0.000 -0.042 30.988) 30.988 7.537 ( 0.000 -0.021 30.357) 30.357 7.605 ( 0.000 -0.011 8.772) 8.772 9.936 ( -0.000 0.402 2.620) 2.650 10.556 ( -0.000 8.080 -13.383) 15.633 10.608 ( -0.000 0.207 -12.827) 12.829 11.952 ( -0.000 0.025 4.744) 4.744 12.116 ( -0.000 0.049 -1.678) 1.678 12.630 ( 0.000 -48.288 55.517) 73.579 13.819 ( -0.000 1.102 13.706) 13.750 15.113 ( -0.000 1.078 -7.076) 7.158 15.809 ( -0.000 5.233 -19.885) 20.561 ======================= Grid point 200 (70/125) ======================= q-point: (-0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -6.333 -0.000 4.075) 7.531 1.360 ( -4.402 -0.000 0.878) 4.489 1.554 ( -5.705 -0.000 9.656) 11.216 1.557 ( -2.964 -0.000 -2.376) 3.799 1.667 ( 6.528 0.000 -0.517) 6.548 1.769 ( 3.036 0.000 -2.383) 3.859 1.810 ( 2.946 0.000 -0.466) 2.982 1.946 ( 3.033 0.000 -3.448) 4.592 2.193 ( -4.055 -0.000 4.312) 5.919 2.230 ( -4.074 -0.000 7.921) 8.908 2.532 ( -0.778 -0.000 -7.311) 7.352 2.855 ( 1.363 0.000 -4.156) 4.374 3.018 ( -1.672 -0.000 -6.890) 7.090 3.027 ( 8.418 0.000 -6.345) 10.541 3.797 ( -4.384 -0.000 8.311) 9.396 3.915 ( 2.462 0.000 -0.035) 2.462 4.529 ( -2.149 -0.000 -0.201) 2.158 4.797 ( 2.144 0.000 -1.712) 2.744 6.889 ( -3.407 -0.000 35.200) 35.364 7.511 ( 0.405 0.000 24.521) 24.524 8.402 ( -21.190 -0.000 5.566) 21.909 10.148 ( 22.122 0.000 -20.081) 29.877 10.504 ( -11.958 -0.000 3.664) 12.507 10.716 ( -0.118 -0.000 68.205) 68.205 11.643 ( -6.452 -0.000 -7.108) 9.600 12.465 ( -8.876 -0.000 -1.435) 8.991 12.856 ( -22.613 -0.000 2.585) 22.761 13.465 ( 10.990 0.000 9.066) 14.247 14.869 ( 7.715 0.000 -8.911) 11.787 15.510 ( 7.605 0.000 -14.491) 16.365 ======================= Grid point 202 (71/125) ======================= q-point: (-0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -3.098 4.832 0.980) 5.823 1.253 ( -10.534 -3.630 0.526) 11.154 1.432 ( -2.038 4.356 9.719) 10.844 1.531 ( -2.978 -5.631 4.544) 7.825 1.714 ( 0.565 -0.289 -1.304) 1.450 1.803 ( -2.813 0.183 -1.063) 3.013 1.911 ( 8.513 -0.405 -1.434) 8.642 1.991 ( 2.484 0.098 -3.900) 4.625 2.112 ( -2.832 1.661 4.346) 5.446 2.205 ( 0.272 -1.400 6.230) 6.391 2.542 ( 1.558 0.940 -8.913) 9.097 2.890 ( 2.602 0.009 -2.283) 3.461 2.998 ( -0.467 -0.361 -4.000) 4.044 3.187 ( 8.478 0.124 -3.349) 9.116 3.664 ( -9.209 1.124 8.671) 12.699 3.961 ( 2.261 -0.323 -2.271) 3.221 4.476 ( -3.504 -0.113 -1.301) 3.739 4.845 ( 2.684 -0.260 -4.136) 4.938 6.818 ( -4.107 -0.067 33.191) 33.444 7.520 ( 0.630 0.058 27.640) 27.648 8.017 ( -19.692 0.122 7.252) 20.985 10.229 ( -12.554 0.226 1.610) 12.659 10.548 ( 17.115 6.014 -17.578) 25.260 10.727 ( 0.295 -3.388 39.856) 40.001 11.512 ( -6.895 -2.245 6.961) 10.051 12.302 ( -8.529 -0.029 -2.391) 8.858 12.463 ( -21.569 -5.725 14.394) 26.555 13.657 ( 9.507 0.283 11.616) 15.014 15.005 ( 6.851 0.432 -8.931) 11.264 15.666 ( 9.108 0.532 -16.439) 18.801 ======================= Grid point 203 (72/125) ======================= q-point: (-0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -2.742 8.299 2.616) 9.123 1.024 ( -12.196 3.248 3.641) 13.136 1.447 ( 2.193 -3.865 9.277) 10.287 1.531 ( -2.202 -5.440 8.201) 10.084 1.725 ( 0.220 -0.695 -0.842) 1.114 1.756 ( -1.342 0.466 -1.732) 2.240 1.992 ( -0.085 0.229 6.272) 6.277 2.023 ( 1.614 1.323 -2.796) 3.489 2.120 ( 3.870 -0.302 -6.685) 7.730 2.229 ( 0.817 -0.845 4.423) 4.577 2.556 ( 1.059 2.061 -10.451) 10.704 2.941 ( 2.012 -0.601 -1.745) 2.731 3.021 ( 3.374 -0.251 2.088) 3.975 3.315 ( 5.385 1.044 -0.459) 5.504 3.469 ( -10.085 1.106 6.488) 12.043 3.997 ( 1.216 -0.408 -5.153) 5.311 4.413 ( -3.097 -0.295 -1.892) 3.641 4.889 ( 1.688 -0.380 -5.628) 5.888 6.751 ( -2.965 -0.074 31.621) 31.760 7.531 ( 0.604 0.072 30.032) 30.038 7.718 ( -11.921 0.080 8.447) 14.610 10.024 ( -8.374 0.249 2.617) 8.776 10.643 ( -0.122 3.217 7.416) 8.085 10.778 ( 3.528 7.801 -23.759) 25.254 11.557 ( 7.021 -14.440 39.051) 42.223 12.164 ( -10.240 -3.808 7.131) 13.046 12.179 ( -12.996 -6.841 10.770) 18.212 13.791 ( 5.295 0.596 13.134) 14.174 15.101 ( 3.885 0.757 -8.641) 9.505 15.810 ( 6.585 1.181 -18.967) 20.112 ======================= Grid point 204 (73/125) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -0.000 5.476 10.486) 11.830 0.839 ( -0.000 9.475 1.845) 9.653 1.524 ( 0.000 -4.830 4.224) 6.416 1.524 ( 0.000 -1.845 18.267) 18.360 1.736 ( 0.000 -1.369 -0.720) 1.547 1.751 ( 0.000 -1.848 -5.566) 5.865 1.983 ( 0.000 -0.429 7.201) 7.214 2.029 ( -0.000 1.819 -3.670) 4.096 2.163 ( -0.000 0.057 -8.541) 8.541 2.243 ( 0.000 -0.796 3.885) 3.965 2.547 ( -0.000 2.428 -10.874) 11.142 2.965 ( 0.000 -1.134 -2.892) 3.107 3.083 ( -0.000 0.039 8.388) 8.389 3.333 ( -0.000 1.501 2.712) 3.100 3.362 ( -0.000 1.371 0.581) 1.489 4.010 ( 0.000 -0.236 -6.550) 6.554 4.386 ( 0.000 -0.544 -1.815) 1.895 4.908 ( 0.000 -0.435 -6.002) 6.018 6.723 ( 0.000 -0.037 31.036) 31.036 7.537 ( -0.000 0.027 30.804) 30.804 7.605 ( 0.000 -0.011 8.833) 8.833 9.942 ( -0.000 0.353 2.682) 2.705 10.612 ( -0.000 0.181 -12.888) 12.890 10.719 ( -0.000 12.274 -10.461) 16.127 11.952 ( -0.000 0.023 4.795) 4.795 11.952 ( 0.000 -36.307 60.987) 70.976 12.117 ( -0.000 0.043 -1.647) 1.647 13.835 ( -0.000 0.862 13.662) 13.690 15.130 ( -0.000 0.981 -8.215) 8.273 15.863 ( -0.000 1.940 -20.390) 20.482 ======================= Grid point 211 (74/125) ======================= q-point: (-0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -0.275 -0.000 -4.295) 4.304 1.015 ( -11.898 -0.000 5.876) 13.270 1.426 ( -0.881 -0.000 13.680) 13.708 1.463 ( -0.967 -0.000 3.758) 3.880 1.721 ( 0.399 0.000 -0.410) 0.572 1.762 ( -1.305 -0.000 -0.965) 1.623 1.995 ( -0.353 -0.000 7.195) 7.204 2.034 ( 1.865 0.000 -3.312) 3.800 2.117 ( 3.760 0.000 -6.935) 7.889 2.222 ( 1.093 0.000 5.172) 5.286 2.574 ( 1.252 0.000 -10.564) 10.638 2.936 ( 1.669 0.000 -1.849) 2.491 3.019 ( 3.598 0.000 2.270) 4.254 3.323 ( 5.725 0.000 -0.685) 5.766 3.477 ( -10.655 -0.000 7.261) 12.894 3.994 ( 1.357 0.000 -4.906) 5.091 4.411 ( -3.153 -0.000 -1.948) 3.707 4.886 ( 1.734 0.000 -5.805) 6.058 6.751 ( -2.932 -0.000 31.647) 31.783 7.532 ( 0.581 0.000 30.141) 30.146 7.719 ( -11.996 -0.000 8.455) 14.676 10.026 ( -8.367 -0.000 2.654) 8.778 10.662 ( -3.951 -0.000 6.984) 8.024 10.873 ( 12.043 0.000 -30.705) 32.982 11.405 ( -1.977 -0.000 52.146) 52.183 12.099 ( -14.608 -0.000 14.654) 20.692 12.170 ( -5.474 -0.000 -2.099) 5.863 13.796 ( 5.302 0.000 13.085) 14.118 15.107 ( 3.866 0.000 -9.044) 9.836 15.819 ( 6.524 0.000 -18.955) 20.046 ======================= Grid point 213 (75/125) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -0.000 2.447 8.837) 9.170 0.980 ( -0.000 6.430 -4.491) 7.843 1.443 ( 0.000 -5.344 13.481) 14.502 1.464 ( 0.000 -2.176 5.024) 5.475 1.725 ( -0.000 0.059 -0.290) 0.296 1.750 ( -0.000 0.401 -1.345) 1.403 1.980 ( -0.000 0.014 8.508) 8.508 2.049 ( -0.000 0.671 -2.915) 2.991 2.164 ( -0.000 0.007 -9.520) 9.520 2.233 ( 0.000 -0.332 4.432) 4.444 2.581 ( -0.000 1.340 -11.225) 11.304 2.950 ( 0.000 -0.570 -2.517) 2.581 3.084 ( -0.000 0.016 8.429) 8.429 3.347 ( -0.000 0.368 3.857) 3.874 3.377 ( -0.000 0.476 0.673) 0.824 4.007 ( 0.000 -0.094 -6.518) 6.519 4.380 ( 0.000 -0.203 -1.941) 1.951 4.903 ( 0.000 -0.173 -6.307) 6.309 6.722 ( 0.000 -0.015 31.067) 31.067 7.538 ( -0.000 0.018 31.034) 31.034 7.605 ( 0.000 -0.004 8.873) 8.873 9.946 ( -0.000 0.139 2.722) 2.726 10.614 ( -0.000 0.071 -12.928) 12.929 10.930 ( -0.000 12.114 -21.750) 24.896 11.490 ( 0.000 -19.879 73.531) 76.171 11.952 ( -0.000 0.009 4.829) 4.829 12.117 ( -0.000 0.017 -1.627) 1.627 13.844 ( -0.000 0.307 13.572) 13.575 15.141 ( -0.000 0.393 -8.940) 8.949 15.880 ( -0.000 0.475 -20.231) 20.237 ======================= Grid point 255 (76/125) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.000 0.000 16.153) 16.153 0.954 ( 0.000 0.000 16.472) 16.472 1.679 ( 0.000 0.000 2.471) 2.471 1.736 ( 0.000 0.000 0.268) 0.268 1.768 ( 0.000 0.000 -11.638) 11.638 1.776 ( 0.000 0.000 -3.227) 3.227 1.782 ( 0.000 0.000 4.422) 4.422 2.052 ( 0.000 0.000 -4.937) 4.937 2.060 ( 0.000 0.000 3.872) 3.872 2.290 ( 0.000 0.000 -0.267) 0.267 2.543 ( 0.000 0.000 3.347) 3.347 2.924 ( 0.000 0.000 -4.487) 4.487 3.218 ( 0.000 0.000 0.788) 0.788 3.262 ( 0.000 0.000 10.487) 10.487 3.294 ( 0.000 0.000 -0.130) 0.130 3.868 ( 0.000 0.000 -9.084) 9.084 4.413 ( 0.000 0.000 2.297) 2.297 4.806 ( 0.000 0.000 -7.459) 7.459 7.297 ( 0.000 0.000 27.481) 27.481 7.771 ( 0.000 0.000 7.720) 7.720 8.156 ( 0.000 0.000 34.421) 34.421 9.971 ( 0.000 0.000 2.094) 2.094 9.985 ( 0.000 0.000 -26.367) 26.367 10.355 ( 0.000 0.000 -12.832) 12.832 12.027 ( 0.000 0.000 3.076) 3.076 12.089 ( 0.000 0.000 -0.916) 0.916 14.063 ( 0.000 0.000 15.249) 15.249 14.206 ( 0.000 0.000 17.374) 17.374 14.966 ( 0.000 0.000 -7.499) 7.499 15.351 ( 0.000 0.000 -13.450) 13.450 ======================= Grid point 256 (77/125) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 4.238 1.152 15.609) 16.216 1.040 ( 10.499 -0.983 13.479) 17.114 1.674 ( -1.181 0.805 -1.434) 2.025 1.702 ( -2.124 0.905 -4.115) 4.719 1.752 ( -0.856 -1.463 0.363) 1.734 1.783 ( 3.226 1.934 2.515) 4.524 1.841 ( 2.023 -1.694 -5.055) 5.703 2.038 ( -1.179 0.339 -5.171) 5.314 2.084 ( 1.710 -0.625 4.623) 4.968 2.282 ( -0.661 0.335 -0.252) 0.783 2.496 ( -3.530 1.495 3.912) 5.477 2.912 ( -1.300 0.299 -4.811) 4.993 3.080 ( -8.249 -0.309 3.358) 8.911 3.250 ( -4.836 -0.347 -1.040) 4.958 3.414 ( 8.941 -2.097 6.403) 11.195 3.874 ( 0.357 -0.139 -8.365) 8.374 4.438 ( 2.690 0.230 2.306) 3.551 4.805 ( 0.074 0.351 -6.775) 6.784 7.337 ( 4.184 -0.006 27.942) 28.253 7.867 ( 10.120 -0.077 6.979) 12.293 8.138 ( -1.958 -0.227 34.014) 34.071 9.912 ( -5.575 -1.798 -21.758) 22.533 10.091 ( 9.420 -0.344 -1.075) 9.488 10.506 ( 15.653 -0.028 -12.495) 20.029 12.031 ( 0.521 0.061 6.964) 6.984 12.140 ( 5.403 0.007 -1.061) 5.506 13.996 ( -9.078 6.252 17.725) 20.873 14.027 ( -10.988 4.413 17.244) 20.918 14.935 ( -3.268 0.238 -7.232) 7.940 15.327 ( -3.610 -2.013 -14.427) 15.008 ======================= Grid point 257 (78/125) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 7.190 1.834 13.370) 15.291 1.247 ( 9.673 -1.909 9.017) 13.361 1.617 ( -2.198 3.366 -3.147) 5.105 1.680 ( -1.182 -0.804 -1.699) 2.220 1.729 ( -1.574 -0.434 0.094) 1.635 1.811 ( -1.442 0.973 -4.965) 5.261 1.910 ( 5.538 0.554 0.730) 5.613 1.993 ( -3.981 1.350 -3.534) 5.492 2.119 ( 1.765 -1.348 6.324) 6.702 2.274 ( 0.921 1.009 -0.785) 1.576 2.435 ( -1.552 0.074 4.173) 4.453 2.865 ( -3.688 0.344 -3.173) 4.877 2.961 ( -4.158 0.266 -2.022) 4.631 3.129 ( -8.215 0.446 -3.431) 8.914 3.599 ( 8.272 -4.117 5.454) 10.730 3.879 ( -0.245 -0.987 -5.383) 5.478 4.498 ( 3.701 0.251 2.356) 4.395 4.802 ( 0.001 0.800 -4.942) 5.006 7.437 ( 6.298 -0.032 29.479) 30.144 8.090 ( -2.638 -0.155 31.820) 31.929 8.124 ( 16.354 -0.463 5.457) 17.246 9.789 ( -9.995 -3.014 -23.161) 25.405 10.323 ( 14.947 -0.123 4.101) 15.500 10.876 ( 22.938 0.016 -10.913) 25.402 12.044 ( 1.023 0.473 18.123) 18.159 12.276 ( 9.187 0.164 -1.098) 9.253 13.621 ( -15.751 12.791 20.025) 28.508 13.852 ( -11.416 -0.304 12.207) 16.716 14.846 ( -5.960 0.458 -6.475) 8.812 15.256 ( -5.538 -1.966 -15.615) 16.684 ======================= Grid point 258 (79/125) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 8.949 1.548 10.476) 13.864 1.408 ( 5.925 -2.563 4.921) 8.117 1.554 ( -1.324 3.810 -1.019) 4.161 1.659 ( -1.995 -0.585 -0.736) 2.205 1.710 ( -0.428 0.823 -1.565) 1.819 1.758 ( -3.147 -0.343 -4.364) 5.392 1.865 ( -7.816 1.410 -1.440) 8.072 1.929 ( -2.338 1.987 0.509) 3.110 2.219 ( 7.394 -0.263 4.784) 8.810 2.308 ( 3.575 0.286 -1.256) 3.800 2.436 ( 0.810 -0.817 4.331) 4.481 2.795 ( -2.937 0.335 -2.370) 3.789 2.912 ( -1.883 0.329 -7.290) 7.537 2.955 ( -9.345 1.165 -5.995) 11.164 3.768 ( 6.130 -4.045 4.336) 8.529 3.885 ( -0.206 -1.529 -1.549) 2.186 4.559 ( 2.925 0.000 2.813) 4.058 4.792 ( -0.190 1.053 -2.618) 2.829 7.555 ( 6.198 -0.067 32.299) 32.888 8.027 ( -3.736 -0.133 29.984) 30.216 8.463 ( 18.907 -0.488 1.003) 18.940 9.598 ( -13.159 -2.663 -21.291) 25.171 10.601 ( 14.157 -0.022 7.036) 15.809 11.277 ( 19.101 -0.077 -9.089) 21.153 12.061 ( 1.482 0.953 36.375) 36.418 12.461 ( 10.814 0.353 -0.124) 10.820 13.295 ( -9.652 8.566 7.621) 14.987 13.615 ( -14.011 -0.192 8.494) 16.386 14.722 ( -6.627 0.487 -5.238) 8.461 15.171 ( -4.738 -1.242 -15.823) 16.564 ======================= Grid point 259 (80/125) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 8.567 0.422 7.200) 11.199 1.482 ( 0.206 -0.300 3.153) 3.174 1.532 ( 0.529 0.584 2.733) 2.844 1.610 ( -2.340 0.433 1.459) 2.791 1.655 ( -5.015 0.721 -3.950) 6.424 1.725 ( -0.575 0.876 -3.767) 3.910 1.767 ( -0.778 -1.069 -4.256) 4.457 1.858 ( -2.997 0.750 2.732) 4.124 2.290 ( 1.131 0.498 1.579) 2.005 2.406 ( 3.450 -0.521 5.585) 6.585 2.484 ( 4.717 -0.214 -0.989) 4.825 2.738 ( -4.947 0.701 -4.649) 6.825 2.795 ( -3.596 0.224 -5.862) 6.881 2.894 ( -0.661 0.171 -9.503) 9.528 3.872 ( 2.486 -1.601 3.063) 4.257 3.892 ( -0.208 -0.822 1.157) 1.435 4.598 ( 1.135 -0.106 3.351) 3.540 4.781 ( -0.172 0.559 -0.907) 1.079 7.647 ( 3.128 -0.044 36.084) 36.219 7.968 ( -2.202 -0.024 26.264) 26.356 8.774 ( 12.365 -0.122 -1.705) 12.483 9.380 ( -10.196 -1.148 -19.692) 22.205 10.794 ( 5.905 -0.005 8.675) 10.494 11.523 ( 6.951 -0.111 -10.698) 12.758 12.080 ( 1.024 0.604 57.274) 57.287 12.635 ( 6.858 0.246 2.360) 7.256 13.139 ( -2.703 2.810 -9.004) 9.812 13.391 ( -8.469 -0.124 4.220) 9.463 14.623 ( -3.161 0.219 -3.932) 5.049 15.115 ( -1.839 -0.414 -15.569) 15.682 ======================= Grid point 265 (81/125) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 7.071 0.000 14.114) 15.786 1.231 ( 9.553 0.000 9.531) 13.494 1.659 ( -1.334 -0.000 -1.295) 1.860 1.660 ( -2.255 -0.000 -3.887) 4.494 1.724 ( -1.034 -0.000 -0.117) 1.040 1.820 ( -2.923 -0.000 -5.440) 6.175 1.915 ( 8.000 0.000 1.758) 8.191 2.003 ( -3.885 -0.000 -3.359) 5.136 2.107 ( 1.466 0.000 6.477) 6.641 2.282 ( 0.950 0.000 -0.563) 1.104 2.438 ( -2.334 -0.000 3.894) 4.540 2.868 ( -3.764 -0.000 -3.250) 4.973 2.963 ( -4.067 -0.000 -2.127) 4.590 3.133 ( -7.722 -0.000 -3.431) 8.450 3.563 ( 8.412 0.000 5.641) 10.128 3.871 ( -0.532 -0.000 -5.946) 5.970 4.500 ( 3.586 0.000 2.410) 4.320 4.808 ( 0.045 0.000 -4.892) 4.892 7.437 ( 6.286 0.000 29.344) 30.010 8.089 ( -3.157 -0.000 32.559) 32.712 8.120 ( 16.881 0.000 4.592) 17.494 9.764 ( -9.585 -0.000 -22.518) 24.473 10.322 ( 15.049 0.000 4.153) 15.611 10.876 ( 22.936 0.000 -10.927) 25.406 12.047 ( 1.179 0.000 17.863) 17.902 12.277 ( 9.254 0.000 -1.062) 9.315 13.730 ( -19.144 -0.000 16.396) 25.205 13.849 ( -11.224 -0.000 12.686) 16.939 14.851 ( -5.912 -0.000 -6.347) 8.674 15.238 ( -4.990 -0.000 -14.429) 15.267 ======================= Grid point 266 (82/125) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 8.290 0.783 11.604) 14.282 1.378 ( 6.255 -1.036 5.554) 8.429 1.606 ( -1.889 2.634 -0.974) 3.384 1.642 ( -1.810 -1.536 -0.809) 2.508 1.718 ( 0.517 0.247 -1.701) 1.795 1.753 ( -3.841 -0.197 -5.087) 6.377 1.878 ( -8.947 0.368 -0.964) 9.006 1.955 ( -3.325 0.917 0.245) 3.457 2.220 ( 10.110 0.178 5.836) 11.675 2.308 ( 1.552 -0.150 -0.241) 1.578 2.430 ( 1.211 -0.060 3.563) 3.763 2.800 ( -2.784 0.225 -2.396) 3.680 2.916 ( -1.777 0.119 -7.512) 7.720 2.970 ( -9.675 0.554 -6.246) 11.530 3.718 ( 7.443 -1.781 4.386) 8.821 3.866 ( -0.059 -0.686 -2.283) 2.384 4.559 ( 2.697 -0.021 2.879) 3.945 4.805 ( -0.305 0.426 -2.595) 2.647 7.554 ( 6.198 -0.026 31.990) 32.585 8.026 ( -3.628 -0.047 30.015) 30.234 8.457 ( 19.044 -0.207 0.863) 19.065 9.568 ( -12.139 -1.005 -20.251) 23.632 10.601 ( 14.191 -0.002 7.024) 15.834 11.276 ( 19.017 -0.029 -9.082) 21.074 12.071 ( 1.484 0.356 35.646) 35.679 12.465 ( 10.834 0.139 -0.024) 10.835 13.396 ( -14.242 3.520 5.080) 15.525 13.613 ( -13.949 -0.088 9.045) 16.625 14.730 ( -6.720 0.303 -5.044) 8.407 15.155 ( -4.080 -0.641 -14.968) 15.527 ======================= Grid point 267 (83/125) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 7.695 0.387 7.740) 10.921 1.470 ( 2.186 -0.828 2.955) 3.768 1.552 ( -2.595 1.403 4.417) 5.312 1.611 ( -1.813 -0.265 0.089) 1.835 1.664 ( -5.835 0.461 -3.909) 7.038 1.730 ( -3.628 -0.292 -4.087) 5.473 1.754 ( 1.685 -0.374 -3.471) 3.876 1.868 ( -4.111 0.450 2.178) 4.674 2.303 ( 0.346 0.980 1.198) 1.585 2.397 ( 4.655 -0.512 6.700) 8.174 2.483 ( 4.955 0.076 -0.833) 5.025 2.756 ( -4.043 1.417 -4.473) 6.193 2.794 ( -5.373 -0.283 -6.554) 8.479 2.893 ( -1.041 -0.229 -9.583) 9.642 3.848 ( 4.911 -1.229 3.303) 6.045 3.879 ( 0.766 -0.682 0.589) 1.182 4.595 ( 1.040 -0.242 3.371) 3.536 4.791 ( -0.745 0.513 -0.908) 1.282 7.647 ( 3.191 -0.021 35.837) 35.979 7.968 ( -2.144 -0.003 26.373) 26.460 8.772 ( 12.666 -0.106 -1.884) 12.805 9.365 ( -8.608 -0.683 -19.088) 20.950 10.794 ( 5.914 0.005 8.658) 10.485 11.522 ( 7.061 -0.076 -10.518) 12.669 12.087 ( 0.214 0.341 56.583) 56.584 12.639 ( 6.562 0.158 2.435) 7.001 13.179 ( -7.053 1.966 -9.726) 12.174 13.389 ( -8.338 -0.089 4.459) 9.456 14.627 ( -3.447 0.252 -3.856) 5.178 15.108 ( -1.206 -0.377 -15.261) 15.313 ======================= Grid point 268 (84/125) ======================= q-point: (-0.56 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -9.411 -0.032 6.562) 11.473 1.473 ( -0.976 -1.153 2.821) 3.200 1.537 ( 0.193 0.778 2.539) 2.663 1.599 ( 1.426 -0.804 1.417) 2.165 1.643 ( 3.859 -0.762 -3.643) 5.361 1.708 ( -0.132 -1.101 -3.727) 3.888 1.781 ( 0.749 0.652 -4.421) 4.531 1.847 ( 2.264 -0.581 3.016) 3.816 2.288 ( -1.337 0.263 1.542) 2.057 2.412 ( -3.720 0.254 3.585) 5.172 2.492 ( -3.643 0.739 -0.182) 3.722 2.736 ( 5.165 0.392 -4.674) 6.977 2.788 ( 2.606 -0.661 -5.135) 5.796 2.888 ( 0.201 -0.515 -9.190) 9.207 3.892 ( 0.140 0.838 2.070) 2.238 3.905 ( 1.262 0.842 2.432) 2.866 4.597 ( -1.117 -0.243 3.329) 3.520 4.775 ( -0.627 -0.204 -0.890) 1.108 7.648 ( -3.063 0.051 36.310) 36.439 7.969 ( 2.272 0.041 26.173) 26.271 8.775 ( -12.026 0.066 -1.501) 12.120 9.399 ( 12.039 1.110 -20.491) 23.792 10.795 ( -5.889 0.016 8.697) 10.503 11.525 ( -6.814 0.092 -10.874) 12.833 12.069 ( -1.965 -0.623 58.114) 58.150 12.632 ( -7.190 -0.220 2.272) 7.543 13.097 ( -2.160 -2.270 -8.200) 8.779 13.393 ( 8.615 0.101 3.936) 9.472 14.620 ( 2.910 -0.055 -4.232) 5.136 15.120 ( 2.448 0.231 -15.756) 15.947 ======================= Grid point 269 (85/125) ======================= q-point: (-0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -9.511 -0.999 8.760) 12.969 1.451 ( -6.230 1.753 2.113) 6.808 1.490 ( 0.952 -3.129 0.755) 3.357 1.663 ( 2.426 -0.090 -0.527) 2.484 1.693 ( 0.752 -1.246 -1.120) 1.836 1.759 ( 3.576 -0.320 -3.533) 5.037 1.834 ( 5.020 -2.177 -1.034) 5.568 1.902 ( 1.777 -1.346 -0.472) 2.279 2.229 ( -5.219 0.902 3.098) 6.136 2.299 ( -4.940 -0.870 -2.453) 5.584 2.458 ( -0.191 1.817 5.319) 5.624 2.792 ( 2.923 -0.042 -2.415) 3.792 2.905 ( 1.500 -0.625 -6.894) 7.083 2.937 ( 9.745 -0.952 -5.525) 11.243 3.835 ( -4.443 4.085 4.224) 7.367 3.909 ( 0.392 1.362 -0.380) 1.467 4.558 ( -3.160 -0.148 2.726) 4.176 4.774 ( -0.099 -1.119 -2.680) 2.906 7.556 ( -6.204 0.080 32.727) 33.310 8.030 ( 3.902 0.178 29.962) 30.216 8.471 ( -18.708 0.491 1.189) 18.752 9.647 ( 14.809 3.242 -23.043) 27.582 10.602 ( -14.092 0.053 7.051) 15.758 11.278 ( -19.226 0.091 -9.073) 21.259 12.043 ( -1.475 -1.200 37.743) 37.791 12.454 ( -10.782 -0.403 -0.278) 10.793 13.147 ( 3.103 -9.203 10.877) 14.582 13.618 ( 14.035 0.167 7.639) 15.980 14.716 ( 6.638 -0.251 -5.721) 8.766 15.189 ( 5.369 0.979 -16.702) 17.571 ======================= Grid point 270 (86/125) ======================= q-point: (-0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -7.253 -1.648 11.323) 13.548 1.286 ( -9.824 2.711 7.230) 12.496 1.553 ( 2.353 -4.414 -2.400) 5.549 1.687 ( 0.761 0.023 -1.052) 1.299 1.727 ( 1.629 -0.970 0.598) 1.988 1.798 ( -0.136 -0.398 -4.413) 4.433 1.897 ( -1.459 -1.140 -0.635) 1.957 1.960 ( 4.117 -2.529 -3.713) 6.093 2.146 ( -2.142 1.892 5.289) 6.012 2.254 ( -0.983 -1.274 -1.440) 2.160 2.445 ( 0.428 1.344 4.760) 4.965 2.859 ( 3.392 -0.461 -3.142) 4.646 2.955 ( 4.490 -0.446 -1.660) 4.808 3.123 ( 9.363 -0.186 -3.530) 10.008 3.678 ( -8.225 5.227 5.275) 11.081 3.898 ( -0.354 1.313 -3.967) 4.194 4.492 ( -3.965 -0.387 2.216) 4.559 4.785 ( 0.099 -1.250 -5.092) 5.245 7.438 ( -6.328 0.050 29.794) 30.459 8.094 ( 2.103 0.345 31.062) 31.135 8.132 ( -15.798 0.562 6.522) 17.101 9.854 ( 11.033 4.888 -24.925) 27.693 10.326 ( -14.637 0.257 3.901) 15.150 10.875 ( -22.945 -0.017 -10.874) 25.391 12.033 ( -0.614 -0.795 18.971) 18.998 12.273 ( -9.016 -0.251 -1.189) 9.097 13.364 ( 8.532 -17.917 27.515) 33.925 13.857 ( 11.522 0.236 11.084) 15.990 14.840 ( 6.165 -0.217 -6.883) 9.242 15.288 ( 6.231 1.831 -17.633) 18.791 ======================= Grid point 271 (87/125) ======================= q-point: (-0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -4.089 -1.842 14.028) 14.728 1.069 ( -10.316 2.586 12.400) 16.336 1.635 ( 2.836 -3.699 -4.089) 6.201 1.697 ( 0.307 -0.243 -0.962) 1.039 1.745 ( -2.331 -2.561 -0.239) 3.472 1.780 ( 1.048 1.834 -0.048) 2.112 1.871 ( -1.570 1.766 -3.571) 4.282 2.026 ( 1.717 -1.079 -5.377) 5.747 2.100 ( -1.552 1.325 5.232) 5.616 2.271 ( 0.859 -1.052 -0.817) 1.585 2.466 ( 1.873 -1.503 4.891) 5.448 2.903 ( 1.250 -0.684 -4.720) 4.930 3.087 ( 9.223 0.409 3.915) 10.028 3.263 ( 5.820 1.192 -0.975) 6.021 3.469 ( -9.972 4.265 5.600) 12.207 3.878 ( -0.940 0.362 -7.718) 7.784 4.431 ( -2.779 -0.567 2.243) 3.616 4.795 ( 0.044 -0.909 -6.911) 6.971 7.338 ( -4.192 0.016 28.048) 28.360 7.869 ( -10.285 0.188 7.016) 12.451 8.144 ( 2.047 0.556 34.381) 34.446 9.963 ( 4.666 4.219 -19.884) 20.856 10.104 ( -7.900 1.450 -4.394) 9.155 10.507 ( -15.560 0.071 -12.472) 19.942 12.029 ( -0.258 -0.169 7.164) 7.171 12.140 ( -5.294 -0.019 -1.071) 5.401 13.709 ( 9.064 -24.316 31.708) 40.974 14.020 ( 6.321 0.307 13.488) 14.899 14.932 ( 3.455 -0.098 -7.550) 8.303 15.371 ( 4.282 2.785 -17.662) 18.385 ======================= Grid point 272 (88/125) ======================= q-point: (-0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.000 -1.645 15.587) 15.674 0.939 ( -0.000 1.997 15.684) 15.810 1.686 ( -0.000 0.184 -0.935) 0.953 1.719 ( 0.000 -3.664 -2.447) 4.406 1.722 ( 0.000 -1.212 -1.196) 1.703 1.787 ( -0.000 1.172 0.369) 1.228 1.825 ( -0.000 2.979 -4.511) 5.406 2.049 ( 0.000 -0.426 -5.074) 5.092 2.072 ( -0.000 1.302 4.197) 4.394 2.286 ( 0.000 -0.604 -0.510) 0.791 2.511 ( 0.000 -3.223 4.329) 5.397 2.920 ( 0.000 -0.532 -4.574) 4.605 3.251 ( -0.000 3.647 0.609) 3.698 3.262 ( -0.000 0.053 10.486) 10.486 3.309 ( -0.000 1.727 0.030) 1.727 3.867 ( 0.000 -0.121 -9.057) 9.058 4.409 ( 0.000 -0.477 2.304) 2.353 4.801 ( 0.000 -0.586 -7.530) 7.553 7.297 ( -0.000 0.010 27.496) 27.496 7.771 ( -0.000 0.031 7.730) 7.730 8.160 ( -0.000 0.477 34.673) 34.677 9.974 ( -0.000 0.287 2.091) 2.111 10.020 ( -0.000 4.182 -27.068) 27.389 10.356 ( -0.000 0.119 -12.824) 12.825 12.027 ( -0.000 0.047 3.087) 3.087 12.090 ( -0.000 0.055 -0.907) 0.909 13.994 ( 0.000 -19.826 25.020) 31.922 14.083 ( 0.000 -2.276 15.522) 15.688 14.964 ( 0.000 -0.110 -7.711) 7.712 15.386 ( -0.000 3.388 -16.174) 16.525 ======================= Grid point 275 (89/125) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 7.329 0.000 7.955) 10.816 1.463 ( 2.863 0.000 2.947) 4.108 1.566 ( -4.643 -0.000 6.159) 7.713 1.607 ( -0.628 -0.000 -1.718) 1.829 1.668 ( -6.176 -0.000 -3.822) 7.262 1.725 ( -4.847 -0.000 -3.995) 6.281 1.752 ( 2.730 0.000 -3.322) 4.300 1.871 ( -4.617 -0.000 1.951) 5.012 2.312 ( -0.506 -0.000 0.707) 0.870 2.392 ( 5.796 0.000 7.232) 9.268 2.484 ( 4.924 0.000 -0.597) 4.961 2.773 ( -0.608 -0.000 -2.877) 2.941 2.788 ( -9.316 -0.000 -8.336) 12.501 2.890 ( -1.094 -0.000 -9.538) 9.600 3.837 ( 5.936 0.000 3.334) 6.808 3.874 ( 1.144 0.000 0.404) 1.213 4.593 ( 0.967 0.000 3.383) 3.519 4.795 ( -0.934 -0.000 -0.910) 1.304 7.646 ( 3.217 0.000 35.727) 35.871 7.968 ( -2.121 -0.000 26.423) 26.508 8.771 ( 12.784 0.000 -1.954) 12.933 9.359 ( -7.988 -0.000 -18.874) 20.495 10.795 ( 5.916 0.000 8.652) 10.481 11.521 ( 7.102 0.000 -10.441) 12.627 12.090 ( -0.105 -0.000 56.323) 56.323 12.640 ( 6.444 0.000 2.464) 6.899 13.196 ( -8.790 -0.000 -10.016) 13.326 13.388 ( -8.285 -0.000 4.551) 9.453 14.629 ( -3.590 -0.000 -3.884) 5.289 15.105 ( -0.917 -0.000 -15.095) 15.123 ======================= Grid point 276 (90/125) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -9.860 0.204 6.161) 11.628 1.456 ( -3.120 -0.715 2.010) 3.780 1.545 ( 3.510 0.074 4.376) 5.610 1.592 ( -0.472 -0.018 -0.387) 0.611 1.632 ( 2.723 -0.475 -3.173) 4.208 1.695 ( 0.112 -0.407 -3.676) 3.700 1.787 ( 0.111 0.147 -4.013) 4.017 1.840 ( 2.233 -0.198 2.731) 3.533 2.294 ( -1.379 0.251 1.437) 2.007 2.414 ( -4.548 0.034 1.875) 4.920 2.503 ( -2.501 0.472 0.751) 2.654 2.747 ( 5.895 0.867 -5.464) 8.085 2.775 ( 1.328 -0.854 -3.799) 4.114 2.880 ( -0.032 -0.298 -8.915) 8.920 3.899 ( 1.447 0.162 1.549) 2.126 3.916 ( 2.306 0.394 3.093) 3.878 4.593 ( -1.083 -0.189 3.306) 3.484 4.774 ( -1.193 -0.002 -0.861) 1.471 7.648 ( -3.026 0.023 36.428) 36.553 7.970 ( 2.321 0.022 26.131) 26.234 8.776 ( -11.809 0.015 -1.370) 11.888 9.412 ( 13.264 0.464 -21.078) 24.908 10.795 ( -5.875 0.009 8.713) 10.509 11.526 ( -6.718 0.035 -10.974) 12.867 12.062 ( -2.601 -0.272 58.690) 58.749 12.629 ( -7.404 -0.088 2.213) 7.729 13.072 ( -5.283 -0.844 -7.683) 9.362 13.394 ( 8.707 0.038 3.743) 9.477 14.620 ( 2.762 0.009 -4.531) 5.307 15.123 ( 2.811 0.062 -15.800) 16.048 ======================= Grid point 277 (91/125) ======================= q-point: (-0.56 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -9.402 0.152 6.759) 11.580 1.406 ( -4.152 -3.867 -0.229) 5.678 1.515 ( -1.836 2.867 2.329) 4.125 1.659 ( 3.124 -0.303 -0.266) 3.150 1.672 ( 0.228 -1.262 -0.520) 1.384 1.745 ( 4.651 -1.229 -2.095) 5.247 1.808 ( 2.302 -0.896 -0.981) 2.658 1.886 ( 1.272 -0.651 -1.972) 2.435 2.246 ( -4.170 1.123 1.548) 4.588 2.283 ( -5.403 -1.024 -2.926) 6.229 2.487 ( 0.303 1.610 5.919) 6.141 2.793 ( 2.598 0.107 -2.542) 3.636 2.894 ( 1.213 -0.608 -6.439) 6.580 2.926 ( 10.354 -0.455 -5.117) 11.559 3.890 ( -2.993 2.690 3.948) 5.638 3.924 ( 0.389 0.480 0.832) 1.036 4.555 ( -3.208 -0.226 2.645) 4.163 4.760 ( -0.508 -0.657 -2.744) 2.866 7.557 ( -6.214 0.054 33.060) 33.639 8.033 ( 4.052 0.134 29.972) 30.245 8.477 ( -18.548 0.280 1.323) 18.598 9.692 ( 16.366 2.246 -24.770) 29.773 10.602 ( -14.018 0.051 7.058) 15.694 11.279 ( -19.331 0.061 -9.027) 21.335 12.026 ( -1.487 -0.875 39.269) 39.307 12.449 ( -10.752 -0.263 -0.417) 10.763 13.024 ( -2.301 -5.725 13.154) 14.530 13.620 ( 13.994 0.080 6.870) 15.589 14.714 ( 6.699 -0.054 -6.237) 9.153 15.201 ( 5.727 0.478 -17.189) 18.124 ======================= Grid point 278 (92/125) ======================= q-point: (-0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -6.697 0.239 8.133) 10.538 1.315 ( -8.875 -0.092 3.756) 9.638 1.498 ( 1.499 -1.418 0.853) 2.232 1.673 ( -1.311 -2.332 -0.257) 2.688 1.704 ( 1.196 -1.102 -0.024) 1.627 1.801 ( 0.609 0.584 -3.046) 3.161 1.872 ( 1.952 -1.952 -1.196) 3.008 1.924 ( 3.534 -1.691 -4.353) 5.856 2.175 ( -2.200 1.734 3.495) 4.480 2.236 ( -0.999 -0.979 -1.898) 2.357 2.474 ( 0.030 2.118 5.232) 5.644 2.851 ( 2.913 -0.429 -3.302) 4.424 2.948 ( 5.015 -0.415 -1.121) 5.156 3.122 ( 10.416 0.023 -3.659) 11.040 3.753 ( -8.506 4.016 5.334) 10.814 3.917 ( -0.776 0.912 -2.373) 2.658 4.486 ( -4.198 -0.350 2.047) 4.683 4.765 ( 0.182 -1.125 -5.310) 5.431 7.438 ( -6.362 0.044 30.114) 30.779 8.101 ( 2.462 0.439 31.571) 31.670 8.140 ( -16.135 0.318 6.348) 17.342 9.933 ( 12.199 4.602 -27.186) 30.150 10.331 ( -14.113 0.333 3.445) 14.531 10.875 ( -22.955 -0.009 -10.822) 25.378 12.020 ( -0.122 -0.824 20.456) 20.473 12.269 ( -8.821 -0.220 -1.293) 8.918 13.095 ( 1.462 -14.642 34.051) 37.094 13.859 ( 11.499 0.050 9.741) 15.070 14.839 ( 6.375 0.022 -7.349) 9.729 15.311 ( 6.525 1.034 -18.961) 20.079 ======================= Grid point 279 (93/125) ======================= q-point: (-0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -3.446 0.086 10.573) 11.121 1.116 ( -9.847 2.965 10.596) 14.766 1.568 ( 2.869 -4.438 -3.182) 6.169 1.665 ( -2.213 -3.963 -2.101) 5.001 1.721 ( 0.086 -0.386 0.149) 0.423 1.806 ( 1.068 1.261 1.138) 2.006 1.894 ( 0.131 1.225 -4.668) 4.828 2.004 ( 2.685 -1.629 -5.430) 6.273 2.122 ( -1.803 1.331 5.723) 6.146 2.252 ( 0.957 -1.084 -1.926) 2.408 2.463 ( 0.362 1.067 5.199) 5.320 2.892 ( 1.178 -0.757 -4.575) 4.784 3.092 ( 10.021 0.181 4.493) 10.983 3.285 ( 7.201 1.411 -1.021) 7.409 3.536 ( -11.285 3.792 5.309) 13.035 3.885 ( -1.765 0.433 -6.707) 6.949 4.421 ( -2.911 -0.617 2.132) 3.661 4.779 ( 0.224 -1.072 -7.149) 7.232 7.338 ( -4.205 0.021 28.197) 28.509 7.872 ( -10.530 0.207 7.054) 12.676 8.154 ( 2.177 0.594 34.936) 35.009 10.026 ( -0.360 2.981 -10.665) 11.079 10.146 ( -1.883 4.056 -16.436) 17.033 10.508 ( -15.422 0.079 -12.441) 19.815 12.026 ( 0.184 -0.237 7.640) 7.646 12.140 ( -5.127 -0.021 -1.087) 5.241 13.304 ( 3.558 -24.601 44.337) 50.829 14.024 ( 6.273 0.104 11.951) 13.498 14.932 ( 3.638 0.148 -7.884) 8.684 15.406 ( 4.484 1.606 -20.252) 20.804 ======================= Grid point 280 (94/125) ======================= q-point: (-0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.000 -0.595 12.624) 12.638 0.982 ( -0.000 3.317 14.469) 14.845 1.652 ( 0.000 -4.247 -8.156) 9.195 1.658 ( 0.000 -3.958 0.308) 3.970 1.719 ( -0.000 0.462 0.757) 0.886 1.808 ( -0.000 1.265 3.567) 3.785 1.872 ( -0.000 2.854 -6.550) 7.145 2.039 ( 0.000 -0.893 -5.422) 5.495 2.095 ( -0.000 1.329 5.219) 5.385 2.271 ( 0.000 -1.139 -1.333) 1.753 2.470 ( 0.000 -1.235 5.460) 5.598 2.909 ( 0.000 -0.778 -4.606) 4.671 3.264 ( -0.000 0.081 10.481) 10.481 3.316 ( -0.000 4.004 0.739) 4.072 3.344 ( -0.000 2.479 0.422) 2.515 3.865 ( 0.000 -0.186 -8.987) 8.989 4.399 ( 0.000 -0.705 2.312) 2.417 4.788 ( 0.000 -0.932 -7.722) 7.778 7.297 ( -0.000 0.015 27.535) 27.535 7.772 ( -0.000 0.046 7.757) 7.758 8.169 ( -0.000 0.695 35.291) 35.298 9.980 ( -0.000 0.440 2.085) 2.131 10.111 ( -0.000 6.865 -29.232) 30.028 10.359 ( -0.000 0.182 -12.803) 12.805 12.028 ( -0.000 0.073 3.113) 3.114 12.091 ( -0.000 0.085 -0.885) 0.889 13.568 ( 0.000 -29.384 41.671) 50.989 14.081 ( -0.000 0.214 13.287) 13.288 14.965 ( -0.000 0.160 -8.016) 8.017 15.434 ( -0.000 2.297 -19.892) 20.024 ======================= Grid point 285 (95/125) ======================= q-point: (-0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -9.053 -0.000 5.624) 10.658 1.371 ( -4.994 -0.000 0.611) 5.032 1.542 ( -1.052 -0.000 1.069) 1.500 1.657 ( 3.255 0.000 -0.540) 3.300 1.658 ( -0.229 -0.000 0.526) 0.574 1.733 ( 4.589 0.000 -1.261) 4.759 1.802 ( 1.746 0.000 -1.289) 2.170 1.881 ( 0.998 0.000 -2.556) 2.744 2.260 ( -2.453 -0.000 2.598) 3.573 2.270 ( -6.916 -0.000 -4.651) 8.334 2.501 ( 0.498 0.000 6.109) 6.129 2.794 ( 2.352 0.000 -2.631) 3.530 2.889 ( 1.214 0.000 -6.241) 6.358 2.923 ( 10.582 0.000 -4.945) 11.680 3.916 ( -2.982 -0.000 4.128) 5.093 3.925 ( 0.918 0.000 1.023) 1.374 4.553 ( -3.176 -0.000 2.604) 4.107 4.754 ( -0.717 -0.000 -2.765) 2.857 7.558 ( -6.219 -0.000 33.181) 33.759 8.034 ( 4.113 0.000 29.984) 30.265 8.479 ( -18.490 -0.000 1.368) 18.541 9.711 ( 17.013 0.000 -25.509) 30.662 10.603 ( -13.983 -0.000 7.057) 15.663 11.280 ( -19.372 -0.000 -8.998) 21.360 12.018 ( -1.504 -0.000 39.975) 40.004 12.447 ( -10.740 -0.000 -0.472) 10.750 12.977 ( -4.363 -0.000 13.907) 14.575 13.621 ( 13.962 0.000 6.561) 15.427 14.714 ( 6.727 0.000 -6.453) 9.322 15.205 ( 5.840 0.000 -17.327) 18.284 ======================= Grid point 287 (96/125) ======================= q-point: (-0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -5.715 1.073 4.780) 7.527 1.284 ( -6.137 -2.234 2.301) 6.925 1.519 ( -0.480 2.834 2.927) 4.103 1.619 ( -4.513 -3.533 0.766) 5.782 1.696 ( 1.510 -0.151 -0.405) 1.571 1.812 ( 0.551 0.728 -0.560) 1.071 1.843 ( 4.765 -1.365 -3.443) 6.035 1.908 ( 2.903 -0.441 -4.718) 5.558 2.199 ( -2.412 1.281 2.504) 3.705 2.221 ( -0.679 -0.947 -2.217) 2.505 2.502 ( 0.008 1.036 5.430) 5.528 2.846 ( 2.543 -0.214 -3.492) 4.325 2.943 ( 5.413 -0.162 -0.715) 5.463 3.123 ( 10.982 0.029 -3.728) 11.597 3.799 ( -8.922 1.518 5.472) 10.576 3.926 ( -0.817 0.271 -1.348) 1.599 4.482 ( -4.294 -0.143 1.927) 4.709 4.752 ( 0.211 -0.450 -5.481) 5.503 7.439 ( -6.383 0.017 30.302) 30.967 8.107 ( 3.512 0.229 33.035) 33.222 8.142 ( -17.172 0.059 5.095) 17.912 9.988 ( 12.895 1.901 -28.771) 31.586 10.335 ( -13.559 0.177 2.863) 13.859 10.875 ( -22.963 -0.002 -10.784) 25.369 12.009 ( 0.205 -0.382 21.952) 21.957 12.266 ( -8.694 -0.087 -1.361) 8.800 12.929 ( -2.811 -5.566 37.405) 37.922 13.859 ( 11.415 -0.019 8.813) 14.421 14.840 ( 6.486 0.041 -7.637) 10.020 15.322 ( 6.622 0.326 -19.499) 20.595 ======================= Grid point 288 (97/125) ======================= q-point: (-0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -2.612 2.159 5.877) 6.784 1.151 ( -8.287 1.126 8.824) 12.158 1.510 ( 0.820 -2.194 -2.195) 3.210 1.592 ( -2.286 -4.662 0.104) 5.194 1.718 ( 0.721 -0.095 0.173) 0.747 1.818 ( 0.695 0.355 2.669) 2.781 1.914 ( 2.357 1.279 -6.859) 7.365 1.978 ( 3.087 -1.555 -5.251) 6.286 2.142 ( -2.284 1.023 5.466) 6.012 2.239 ( 0.961 -0.628 -2.908) 3.126 2.489 ( -0.139 1.668 4.820) 5.102 2.881 ( 1.102 -0.563 -4.398) 4.569 3.093 ( 10.443 0.044 4.864) 11.520 3.304 ( 8.322 0.872 -1.082) 8.437 3.583 ( -12.351 2.076 5.535) 13.693 3.891 ( -2.412 0.297 -5.807) 6.295 4.413 ( -3.025 -0.384 2.022) 3.659 4.764 ( 0.385 -0.723 -7.390) 7.435 7.338 ( -4.217 0.014 28.314) 28.627 7.875 ( -10.744 0.133 7.067) 12.860 8.162 ( 2.291 0.363 35.421) 35.497 10.055 ( -5.121 0.925 -2.788) 5.903 10.219 ( 3.897 4.169 -27.777) 28.357 10.509 ( -15.306 0.048 -12.422) 19.713 12.022 ( 0.646 -0.215 8.427) 8.455 12.139 ( -4.981 -0.013 -1.101) 5.101 12.978 ( -0.647 -15.077 53.193) 55.292 14.023 ( 6.209 -0.108 10.446) 12.153 14.935 ( 3.737 0.160 -8.096) 8.918 15.424 ( 4.472 0.699 -21.451) 21.924 ======================= Grid point 289 (98/125) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -0.000 1.874 7.770) 7.993 1.037 ( -0.000 3.331 12.985) 13.406 1.566 ( 0.000 -6.088 -8.159) 10.180 1.597 ( 0.000 -3.477 2.372) 4.209 1.724 ( -0.000 0.130 0.339) 0.363 1.822 ( -0.000 0.520 4.115) 4.148 1.916 ( -0.000 2.654 -7.693) 8.138 2.020 ( 0.000 -1.382 -5.766) 5.929 2.112 ( -0.000 0.927 6.069) 6.140 2.254 ( 0.000 -0.882 -2.422) 2.578 2.475 ( -0.000 1.385 5.087) 5.272 2.897 ( 0.000 -0.748 -4.438) 4.501 3.265 ( -0.000 0.072 10.474) 10.475 3.370 ( -0.000 2.627 1.297) 2.930 3.381 ( -0.000 2.026 1.031) 2.273 3.862 ( 0.000 -0.165 -8.906) 8.907 4.388 ( 0.000 -0.593 2.302) 2.377 4.774 ( 0.000 -0.853 -7.967) 8.013 7.297 ( -0.000 0.013 27.578) 27.578 7.773 ( -0.000 0.040 7.788) 7.788 8.180 ( -0.000 0.572 35.958) 35.963 9.987 ( -0.000 0.386 2.077) 2.113 10.224 ( -0.000 6.764 -32.762) 33.452 10.362 ( -0.000 0.159 -12.780) 12.781 12.029 ( -0.000 0.065 3.142) 3.143 12.092 ( -0.000 0.074 -0.860) 0.863 13.134 ( 0.000 -23.417 55.074) 59.846 14.082 ( 0.000 -0.081 11.586) 11.586 14.968 ( -0.000 0.239 -8.199) 8.203 15.460 ( -0.000 1.074 -21.920) 21.947 ======================= Grid point 296 (99/125) ======================= q-point: (-0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -2.323 -0.000 2.913) 3.726 1.155 ( -6.551 -0.000 8.469) 10.707 1.502 ( -3.822 -0.000 -3.582) 5.238 1.542 ( 0.633 0.000 3.729) 3.782 1.717 ( 0.810 0.000 0.178) 0.829 1.820 ( 0.539 0.000 3.144) 3.190 1.929 ( 3.793 0.000 -8.686) 9.478 1.962 ( 2.576 0.000 -4.280) 4.995 2.151 ( -2.502 -0.000 5.335) 5.892 2.233 ( 1.012 0.000 -3.332) 3.483 2.504 ( -0.202 -0.000 4.577) 4.582 2.876 ( 1.068 0.000 -4.308) 4.439 3.094 ( 10.574 0.000 4.994) 11.694 3.311 ( 8.746 0.000 -1.111) 8.816 3.600 ( -12.767 -0.000 5.710) 13.986 3.894 ( -2.644 -0.000 -5.452) 6.060 4.410 ( -3.070 -0.000 1.976) 3.651 4.758 ( 0.449 0.000 -7.495) 7.508 7.338 ( -4.222 -0.000 28.358) 28.670 7.876 ( -10.830 -0.000 7.066) 12.931 8.165 ( 2.338 0.000 35.613) 35.690 10.061 ( -6.152 -0.000 -1.195) 6.267 10.255 ( 5.405 0.000 -31.137) 31.602 10.510 ( -15.265 -0.000 -12.416) 19.677 12.020 ( 0.863 0.000 8.946) 8.987 12.139 ( -4.923 -0.000 -1.107) 5.046 12.854 ( -2.261 -0.000 56.373) 56.419 14.022 ( 6.165 0.000 9.807) 11.583 14.936 ( 3.768 0.000 -8.168) 8.995 15.429 ( 4.463 0.000 -21.756) 22.209 ======================= Grid point 298 (100/125) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -0.000 1.728 3.277) 3.704 1.078 ( -0.000 1.495 11.891) 11.984 1.483 ( 0.000 -3.347 -5.981) 6.854 1.555 ( 0.000 -1.503 3.645) 3.943 1.725 ( 0.000 -0.008 0.293) 0.294 1.826 ( -0.000 0.060 3.867) 3.867 1.954 ( -0.000 2.051 -8.908) 9.141 1.996 ( 0.000 -1.606 -5.292) 5.530 2.124 ( -0.000 0.453 6.102) 6.118 2.244 ( 0.000 -0.333 -3.075) 3.092 2.497 ( -0.000 0.969 4.339) 4.446 2.887 ( 0.000 -0.344 -4.217) 4.231 3.266 ( -0.000 0.028 10.469) 10.470 3.398 ( -0.000 0.920 1.433) 1.702 3.404 ( -0.000 0.725 1.869) 2.004 3.860 ( 0.000 -0.066 -8.852) 8.853 4.382 ( 0.000 -0.227 2.286) 2.297 4.764 ( 0.000 -0.346 -8.145) 8.152 7.298 ( -0.000 0.005 27.606) 27.606 7.773 ( -0.000 0.016 7.809) 7.809 8.186 ( -0.000 0.215 36.376) 36.377 9.991 ( -0.000 0.153 2.073) 2.078 10.306 ( -0.000 2.957 -36.126) 36.247 10.363 ( -0.000 0.063 -12.764) 12.764 12.030 ( -0.000 0.026 3.162) 3.162 12.093 ( -0.000 0.029 -0.843) 0.844 12.868 ( 0.000 -8.943 62.973) 63.605 14.080 ( 0.000 -0.116 10.335) 10.336 14.971 ( -0.000 0.109 -8.281) 8.282 15.471 ( -0.000 0.331 -22.639) 22.641 ======================= Grid point 340 (101/125) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 0.000 0.000 15.711) 15.711 1.262 ( 0.000 0.000 15.904) 15.904 1.515 ( 0.000 0.000 -14.587) 14.587 1.546 ( 0.000 0.000 -13.194) 13.194 1.721 ( 0.000 0.000 -0.185) 0.185 1.732 ( 0.000 0.000 -1.403) 1.403 1.871 ( 0.000 0.000 4.843) 4.843 1.962 ( 0.000 0.000 -4.722) 4.722 2.183 ( 0.000 0.000 6.071) 6.071 2.263 ( 0.000 0.000 -2.646) 2.646 2.668 ( 0.000 0.000 8.228) 8.228 2.816 ( 0.000 0.000 -6.908) 6.908 3.244 ( 0.000 0.000 1.776) 1.776 3.278 ( 0.000 0.000 -1.508) 1.508 3.470 ( 0.000 0.000 11.203) 11.203 3.679 ( 0.000 0.000 -10.657) 10.657 4.501 ( 0.000 0.000 6.718) 6.718 4.651 ( 0.000 0.000 -8.531) 8.531 7.709 ( 0.000 0.000 14.927) 14.927 7.852 ( 0.000 0.000 -0.567) 0.567 8.814 ( 0.000 0.000 34.272) 34.272 9.438 ( 0.000 0.000 -31.124) 31.124 10.022 ( 0.000 0.000 3.925) 3.925 10.143 ( 0.000 0.000 -8.995) 8.995 12.066 ( 0.000 0.000 1.191) 1.191 12.079 ( 0.000 0.000 -0.364) 0.364 14.337 ( 0.000 0.000 12.718) 12.718 14.456 ( 0.000 0.000 4.468) 4.468 14.875 ( 0.000 0.000 2.058) 2.058 15.076 ( 0.000 0.000 -14.828) 14.828 ======================= Grid point 341 (102/125) ======================= q-point: ( 0.11 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 2.846 1.797 14.774) 15.152 1.298 ( 6.407 -0.490 13.457) 14.912 1.535 ( 1.373 1.554 -10.871) 11.067 1.559 ( 2.146 -0.034 -12.087) 12.276 1.725 ( 0.085 -0.092 -0.307) 0.331 1.746 ( 0.381 -0.875 -2.558) 2.730 1.862 ( 0.123 0.316 4.034) 4.048 1.946 ( -1.037 0.455 -4.607) 4.744 2.195 ( 0.854 -0.209 4.982) 5.059 2.260 ( -0.307 0.301 -2.135) 2.177 2.636 ( -2.678 0.594 9.035) 9.442 2.796 ( -1.832 0.256 -7.369) 7.597 3.148 ( -8.776 -0.605 3.631) 9.517 3.212 ( -6.995 -0.545 -2.906) 7.595 3.554 ( 6.683 -1.241 8.072) 10.553 3.713 ( 3.052 -0.589 -8.540) 9.088 4.522 ( 2.367 0.288 6.351) 6.784 4.663 ( 1.405 0.363 -7.917) 8.049 7.763 ( 5.625 -0.067 15.949) 16.912 7.928 ( 8.032 -0.089 -1.780) 8.228 8.787 ( -3.024 -0.550 33.706) 33.846 9.397 ( -4.601 -1.150 -30.205) 30.575 10.141 ( 12.273 -0.095 4.947) 13.232 10.284 ( 14.694 -0.053 -10.062) 17.810 12.109 ( 4.602 0.034 1.925) 4.989 12.127 ( 5.212 0.018 -0.485) 5.235 14.264 ( -7.738 0.843 11.131) 13.583 14.326 ( -11.808 4.202 8.200) 14.977 14.846 ( -2.738 0.629 1.320) 3.104 15.037 ( -3.785 0.211 -15.229) 15.694 ======================= Grid point 342 (103/125) ======================= q-point: ( 0.22 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 4.698 3.218 12.059) 13.336 1.420 ( 5.617 -0.436 8.192) 9.942 1.532 ( 0.862 2.921 -5.537) 6.319 1.608 ( 1.905 -1.338 -7.452) 7.807 1.707 ( -2.207 -0.586 -0.793) 2.417 1.728 ( -2.828 -0.192 -2.716) 3.926 1.894 ( 3.285 1.725 0.179) 3.715 1.929 ( -0.673 1.715 -2.933) 3.463 2.210 ( 0.958 -0.229 3.341) 3.483 2.256 ( 0.849 0.534 -1.553) 1.848 2.589 ( -1.685 -0.105 9.708) 9.854 2.757 ( -2.054 0.099 -7.614) 7.887 2.976 ( -9.522 0.120 2.922) 9.961 3.051 ( -10.206 0.283 -4.460) 11.142 3.697 ( 6.473 -3.371 4.844) 8.759 3.786 ( 3.350 -2.214 -4.624) 6.124 4.575 ( 3.495 0.457 5.532) 6.559 4.692 ( 2.150 0.733 -6.347) 6.741 7.901 ( 8.851 -0.304 18.643) 20.639 8.128 ( 12.902 -0.399 -5.220) 13.924 8.716 ( -5.190 -0.633 32.314) 32.734 9.296 ( -7.559 -1.551 -28.494) 29.521 10.437 ( 18.784 -0.058 8.223) 20.506 10.637 ( 22.259 -0.012 -12.460) 25.509 12.231 ( 8.880 0.343 3.845) 9.683 12.262 ( 9.483 0.256 -0.599) 9.505 13.993 ( -18.843 5.813 14.017) 24.194 14.046 ( -14.831 1.450 6.502) 16.259 14.774 ( -4.361 0.603 1.392) 4.617 14.952 ( -4.910 0.023 -15.219) 15.991 ======================= Grid point 343 (104/125) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 5.730 3.030 8.050) 10.335 1.497 ( 3.385 1.893 0.507) 3.911 1.537 ( 1.393 0.259 2.679) 3.031 1.635 ( -0.386 -0.732 -3.000) 3.112 1.664 ( -3.738 -0.104 -1.918) 4.203 1.677 ( -1.126 -1.058 -3.284) 3.630 1.858 ( -5.083 2.332 0.957) 5.674 1.900 ( -1.151 2.279 -2.960) 3.909 2.264 ( 5.389 0.673 1.839) 5.734 2.293 ( 3.270 0.672 -0.814) 3.436 2.580 ( 0.081 -0.748 8.440) 8.473 2.723 ( -1.592 -0.032 -6.144) 6.347 2.818 ( -7.135 0.175 -1.190) 7.235 2.853 ( -10.403 0.566 -4.192) 11.230 3.830 ( 4.583 -3.567 2.276) 6.238 3.861 ( 2.471 -2.630 -1.224) 3.810 4.634 ( 3.041 0.299 4.730) 5.631 4.724 ( 1.892 0.818 -4.424) 4.880 8.077 ( 9.673 -0.540 22.206) 24.227 8.384 ( 14.150 -0.646 -9.904) 17.284 8.610 ( -6.776 -0.275 30.167) 30.920 9.147 ( -9.856 -1.095 -26.131) 27.950 10.779 ( 17.021 -0.036 11.697) 20.652 11.031 ( 18.981 -0.043 -14.222) 23.718 12.435 ( 14.232 0.625 6.018) 15.465 12.466 ( 12.942 0.521 0.348) 12.957 13.579 ( -21.431 4.280 16.112) 27.152 13.722 ( -18.582 1.285 0.984) 18.653 14.687 ( -4.315 0.503 3.210) 5.402 14.870 ( -3.838 -0.155 -14.691) 15.185 ======================= Grid point 344 (105/125) ======================= q-point: ( 0.44 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 5.220 1.183 4.163) 6.781 1.536 ( 2.691 1.909 -0.771) 3.388 1.557 ( -0.221 -0.939 4.417) 4.521 1.600 ( -2.739 0.275 -1.153) 2.985 1.622 ( -0.273 -0.019 -2.421) 2.437 1.669 ( -1.925 -0.710 -5.436) 5.810 1.748 ( -3.570 0.890 6.543) 7.506 1.857 ( -1.297 0.620 -3.498) 3.782 2.326 ( 1.404 0.509 2.473) 2.888 2.379 ( 5.469 0.868 -3.067) 6.330 2.592 ( 0.429 -0.588 6.898) 6.937 2.674 ( -6.415 0.219 -0.709) 6.458 2.705 ( -1.134 -0.014 -4.681) 4.817 2.732 ( -2.575 -0.091 -6.641) 7.123 3.906 ( 1.200 -1.189 0.974) 1.950 3.912 ( 1.366 -1.450 0.433) 2.039 4.673 ( 1.224 0.055 4.189) 4.365 4.744 ( 0.733 0.384 -2.989) 3.101 8.246 ( 7.390 -0.447 26.239) 27.263 8.481 ( -6.279 0.147 26.912) 27.636 8.631 ( 10.734 -0.436 -13.782) 17.475 8.967 ( -9.200 -0.270 -23.729) 25.452 11.007 ( 6.805 -0.028 13.359) 14.992 11.277 ( 6.985 -0.045 -14.295) 15.911 12.699 ( 10.698 0.334 4.436) 11.586 12.748 ( 19.765 0.044 5.902) 20.628 13.155 ( -21.852 1.769 16.473) 27.422 13.400 ( -13.013 0.432 -5.062) 13.969 14.624 ( -1.860 0.223 5.143) 5.474 14.822 ( -1.454 -0.078 -14.431) 14.504 ======================= Grid point 350 (106/125) ======================= q-point: ( 0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 4.813 0.000 12.884) 13.754 1.412 ( 5.360 0.000 8.926) 10.412 1.573 ( 1.120 0.000 -5.923) 6.028 1.582 ( 1.222 0.000 -7.777) 7.873 1.702 ( -2.282 -0.000 -0.710) 2.389 1.726 ( -2.676 -0.000 -3.498) 4.404 1.909 ( 3.904 0.000 0.415) 3.926 1.943 ( -0.359 -0.000 -2.767) 2.790 2.207 ( 1.089 0.000 3.768) 3.922 2.260 ( 0.799 0.000 -1.898) 2.060 2.589 ( -2.039 -0.000 9.685) 9.898 2.758 ( -2.175 -0.000 -7.706) 8.007 2.977 ( -9.295 -0.000 2.932) 9.746 3.053 ( -9.841 -0.000 -4.604) 10.865 3.668 ( 6.378 0.000 5.345) 8.322 3.767 ( 3.119 0.000 -5.163) 6.032 4.579 ( 3.408 0.000 5.650) 6.599 4.698 ( 2.134 0.000 -6.444) 6.788 7.899 ( 8.772 0.000 18.553) 20.522 8.124 ( 12.806 0.000 -5.222) 13.830 8.711 ( -4.983 -0.000 32.058) 32.443 9.284 ( -7.226 -0.000 -27.953) 28.872 10.436 ( 18.825 0.000 8.243) 20.550 10.636 ( 22.276 0.000 -12.477) 25.532 12.234 ( 9.001 0.000 3.833) 9.784 12.264 ( 9.582 0.000 -0.552) 9.597 14.041 ( -20.096 -0.000 11.346) 23.077 14.058 ( -14.917 -0.000 7.692) 16.783 14.780 ( -4.483 -0.000 1.411) 4.700 14.952 ( -5.052 -0.000 -14.494) 15.350 ======================= Grid point 351 (107/125) ======================= q-point: ( 0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 4.919 2.100 9.216) 10.655 1.491 ( 3.060 -1.261 6.264) 7.085 1.572 ( 1.001 2.771 -3.155) 4.317 1.614 ( 0.383 -1.881 -3.423) 3.924 1.663 ( -3.661 -0.042 -2.813) 4.617 1.664 ( -1.478 -0.445 -2.916) 3.299 1.884 ( -5.876 0.807 1.402) 6.094 1.926 ( -2.239 0.872 -2.691) 3.608 2.273 ( 6.277 0.338 1.886) 6.563 2.301 ( 3.185 0.253 -0.795) 3.292 2.574 ( 0.162 -0.149 8.764) 8.767 2.724 ( -1.491 0.027 -6.563) 6.730 2.821 ( -7.214 0.139 -1.023) 7.288 2.861 ( -10.632 0.318 -4.564) 11.574 3.786 ( 5.643 -1.551 2.803) 6.489 3.829 ( 3.092 -1.129 -1.874) 3.787 4.637 ( 2.801 0.103 5.026) 5.755 4.734 ( 1.704 0.319 -4.720) 5.028 8.071 ( 9.647 -0.226 21.990) 24.014 8.377 ( 14.192 -0.271 -9.998) 17.362 8.606 ( -6.448 -0.101 29.964) 30.650 9.134 ( -9.224 -0.414 -25.375) 27.002 10.778 ( 17.024 -0.008 11.692) 20.653 11.031 ( 18.953 -0.012 -14.211) 23.689 12.442 ( 14.158 0.250 6.061) 15.403 12.472 ( 12.940 0.204 0.458) 12.950 13.628 ( -23.476 1.697 13.648) 27.208 13.737 ( -19.145 0.491 2.275) 19.286 14.693 ( -4.481 0.252 2.963) 5.377 14.868 ( -3.845 -0.078 -14.046) 14.563 ======================= Grid point 352 (108/125) ======================= q-point: ( 0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 3.513 1.173 4.787) 6.052 1.541 ( 0.845 -0.990 4.674) 4.851 1.566 ( -0.334 1.705 -0.813) 1.918 1.604 ( -2.716 0.151 -1.261) 2.999 1.618 ( 0.122 -0.578 -2.977) 3.035 1.660 ( -0.377 -0.286 -5.376) 5.397 1.755 ( -5.711 0.110 6.691) 8.797 1.864 ( -2.554 0.266 -3.396) 4.257 2.335 ( 0.772 0.541 2.465) 2.639 2.390 ( 4.641 0.426 -2.946) 5.513 2.586 ( 0.865 -0.176 6.863) 6.919 2.682 ( -6.537 0.650 -1.003) 6.646 2.705 ( -0.810 0.012 -5.155) 5.218 2.731 ( -2.457 -0.021 -6.106) 6.582 3.887 ( 3.596 -1.043 0.960) 3.865 3.891 ( 2.669 -1.037 0.387) 2.890 4.673 ( 1.006 -0.055 4.484) 4.596 4.750 ( 0.295 0.321 -3.297) 3.325 8.240 ( 7.724 -0.321 26.007) 27.132 8.484 ( -6.183 0.141 26.992) 27.691 8.625 ( 11.213 -0.336 -14.071) 17.995 8.963 ( -8.622 -0.151 -23.183) 24.735 11.007 ( 6.842 -0.008 13.345) 14.997 11.276 ( 7.043 -0.021 -14.279) 15.921 12.704 ( 10.281 0.239 4.441) 11.202 12.749 ( 18.918 0.031 6.525) 20.011 13.179 ( -23.707 1.177 14.919) 28.035 13.406 ( -13.722 0.271 -4.484) 14.439 14.627 ( -2.183 0.171 4.977) 5.438 14.820 ( -1.339 -0.063 -14.152) 14.215 ======================= Grid point 353 (109/125) ======================= q-point: (-0.56 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -6.772 -0.739 3.492) 7.655 1.507 ( -4.821 -1.633 -0.094) 5.091 1.571 ( 0.575 0.718 3.200) 3.330 1.595 ( 2.496 -0.317 -0.729) 2.620 1.621 ( 0.903 -0.085 -1.905) 2.110 1.679 ( 2.287 0.478 -5.537) 6.010 1.729 ( 1.655 -1.329 6.860) 7.181 1.846 ( 0.008 -0.704 -3.872) 3.935 2.321 ( -1.894 -0.139 1.973) 2.738 2.365 ( -6.397 -0.889 -2.971) 7.109 2.604 ( 0.431 0.837 6.572) 6.639 2.676 ( 6.308 0.405 -0.610) 6.351 2.706 ( 1.228 0.076 -4.288) 4.461 2.734 ( 2.449 0.110 -6.318) 6.777 3.921 ( 0.720 0.756 1.216) 1.603 3.933 ( 0.787 1.070 0.254) 1.353 4.671 ( -1.412 -0.231 4.089) 4.332 4.739 ( -1.323 -0.187 -2.866) 3.163 8.253 ( -6.985 0.345 26.480) 27.388 8.479 ( 6.406 -0.058 26.943) 27.694 8.637 ( -10.249 0.304 -13.591) 17.025 8.971 ( 9.875 0.274 -24.363) 26.290 11.008 ( -6.757 0.040 13.376) 14.986 11.277 ( -6.914 0.053 -14.307) 15.890 12.694 ( -11.160 -0.268 4.383) 11.993 12.747 ( -20.780 -0.024 5.250) 21.433 13.128 ( 19.759 -1.527 18.172) 26.888 13.393 ( 12.208 -0.394 -5.708) 13.482 14.620 ( 1.542 -0.161 5.294) 5.516 14.823 ( 1.567 0.056 -14.676) 14.759 ======================= Grid point 354 (110/125) ======================= q-point: (-0.44 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -6.964 -2.738 7.083) 10.304 1.445 ( -3.931 -3.663 -2.501) 5.926 1.553 ( -1.512 1.470 5.129) 5.546 1.640 ( 1.061 0.013 -2.736) 2.934 1.665 ( 3.525 -0.048 -0.484) 3.559 1.694 ( 1.034 1.007 -3.274) 3.578 1.813 ( 3.998 -3.117 0.319) 5.079 1.860 ( -0.368 -2.633 -3.796) 4.634 2.253 ( -4.705 -0.770 1.689) 5.058 2.283 ( -2.849 -0.473 -0.704) 2.972 2.598 ( 0.146 1.418 7.629) 7.761 2.725 ( 1.623 0.224 -5.423) 5.665 2.816 ( 6.834 -0.089 -1.256) 6.949 2.846 ( 10.250 -0.365 -3.713) 10.908 3.889 ( -3.024 3.552 1.618) 4.937 3.905 ( -1.634 2.689 -0.298) 3.160 4.628 ( -3.369 -0.438 4.315) 5.492 4.710 ( -2.260 -0.925 -4.027) 4.710 8.086 ( -9.717 0.561 22.508) 24.523 8.395 ( -14.107 0.676 -9.795) 17.187 8.615 ( 7.289 0.335 30.525) 31.385 9.167 ( 10.841 1.319 -27.336) 29.437 10.779 ( -17.010 0.066 11.703) 20.647 11.032 ( -19.022 0.070 -14.231) 23.756 12.424 ( -14.369 -0.698 5.945) 15.566 12.456 ( -12.935 -0.598 0.180) 12.950 13.503 ( 18.277 -4.830 19.713) 27.312 13.699 ( 17.621 -1.533 -0.996) 17.715 14.679 ( 4.248 -0.393 3.486) 5.509 14.873 ( 3.824 0.146 -15.435) 15.902 ======================= Grid point 355 (111/125) ======================= q-point: (-0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -4.930 -3.919 11.041) 12.711 1.406 ( -4.205 -2.601 1.465) 5.158 1.502 ( -2.551 -0.245 0.344) 2.586 1.621 ( -2.626 0.356 -7.279) 7.746 1.718 ( 1.858 0.561 -0.998) 2.183 1.730 ( 3.105 0.083 -0.888) 3.230 1.859 ( -1.644 -2.492 -0.759) 3.080 1.892 ( 1.507 -2.844 -3.249) 4.574 2.213 ( -0.554 0.073 2.527) 2.588 2.246 ( -1.146 -0.571 -0.726) 1.472 2.597 ( 1.014 0.928 9.232) 9.333 2.755 ( 1.767 -0.060 -7.176) 7.391 2.974 ( 9.948 -0.132 2.949) 10.376 3.047 ( 10.974 -0.180 -4.294) 11.785 3.764 ( -6.692 4.586 3.870) 8.989 3.830 ( -3.809 3.132 -3.357) 5.966 4.565 ( -3.703 -0.737 5.208) 6.433 4.676 ( -2.194 -1.185 -6.104) 6.594 7.907 ( -9.040 0.426 18.854) 20.914 8.136 ( -13.132 0.560 -5.218) 14.142 8.730 ( 5.699 0.983 32.979) 33.482 9.329 ( 8.394 2.447 -29.915) 31.166 10.438 ( -18.686 0.112 8.169) 20.394 10.637 ( -22.221 0.035 -12.412) 25.453 12.224 ( -8.576 -0.528 3.872) 9.425 12.257 ( -9.233 -0.394 -0.719) 9.269 13.871 ( 15.711 -8.924 20.183) 27.089 14.013 ( 14.293 -2.540 3.435) 14.918 14.765 ( 4.379 -0.389 1.322) 4.591 14.952 ( 4.581 -0.025 -16.475) 17.101 ======================= Grid point 356 (112/125) ======================= q-point: (-0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( -2.639 -3.835 14.190) 14.934 1.310 ( -5.933 0.905 12.342) 13.724 1.491 ( -0.759 -3.594 -10.335) 10.968 1.559 ( -3.392 0.040 -11.847) 12.323 1.730 ( -0.029 0.471 0.618) 0.777 1.764 ( 0.639 1.145 -2.415) 2.748 1.853 ( 0.153 -0.745 2.883) 2.982 1.932 ( 1.534 -1.241 -4.684) 5.082 2.200 ( -0.748 0.397 4.020) 4.108 2.251 ( 0.331 -0.833 -1.579) 1.816 2.624 ( 1.893 -0.614 9.678) 9.880 2.790 ( 1.553 -0.503 -7.373) 7.551 3.163 ( 10.357 1.111 3.869) 11.112 3.227 ( 8.411 1.276 -2.750) 8.940 3.590 ( -8.358 2.988 6.998) 11.303 3.731 ( -4.390 1.524 -7.735) 9.024 4.514 ( -2.362 -0.738 6.221) 6.695 4.652 ( -1.325 -0.949 -7.837) 8.005 7.765 ( -5.760 0.160 16.014) 17.019 7.931 ( -8.216 0.212 -1.783) 8.410 8.803 ( 3.283 1.377 34.386) 34.570 9.431 ( 4.998 2.937 -31.410) 31.940 10.144 ( -12.166 0.247 4.873) 13.108 10.285 ( -14.598 0.137 -10.005) 17.698 12.108 ( -4.398 -0.087 1.941) 4.808 12.127 ( -5.051 -0.046 -0.510) 5.076 14.196 ( 10.027 -10.801 16.107) 21.832 14.241 ( 7.985 -2.754 8.174) 11.754 14.834 ( 2.574 -0.532 0.397) 2.658 15.031 ( 3.426 -0.569 -17.177) 17.525 ======================= Grid point 357 (113/125) ======================= q-point: (-0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -0.000 1.176 15.428) 15.473 1.236 ( 0.000 -3.014 15.624) 15.912 1.517 ( 0.000 -3.371 -13.218) 13.641 1.518 ( -0.000 0.394 -14.083) 14.089 1.723 ( -0.000 0.503 0.627) 0.804 1.751 ( -0.000 1.731 -2.408) 2.965 1.867 ( 0.000 -0.516 4.591) 4.620 1.957 ( 0.000 -0.633 -4.781) 4.822 2.187 ( -0.000 0.457 5.452) 5.472 2.259 ( 0.000 -0.560 -2.388) 2.453 2.655 ( 0.000 -1.367 8.954) 9.057 2.811 ( 0.000 -0.626 -7.044) 7.071 3.271 ( -0.000 3.094 1.378) 3.387 3.297 ( -0.000 2.302 -1.166) 2.580 3.470 ( -0.000 0.020 11.178) 11.178 3.679 ( 0.000 -0.049 -10.624) 10.624 4.496 ( 0.000 -0.522 6.674) 6.694 4.645 ( 0.000 -0.628 -8.503) 8.526 7.709 ( -0.000 0.036 14.934) 14.934 7.852 ( -0.000 0.043 -0.566) 0.568 8.824 ( -0.000 1.190 34.672) 34.693 9.458 ( -0.000 2.419 -31.802) 31.894 10.024 ( -0.000 0.248 3.895) 3.903 10.144 ( -0.000 0.169 -8.962) 8.964 12.067 ( -0.000 0.065 1.196) 1.197 12.079 ( -0.000 0.068 -0.361) 0.368 14.324 ( 0.000 -1.890 11.583) 11.736 14.383 ( 0.000 -8.746 9.576) 12.969 14.864 ( 0.000 -0.944 1.034) 1.400 15.070 ( 0.000 -0.687 -16.435) 16.449 ======================= Grid point 360 (114/125) ======================= q-point: ( 0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 1.982 0.000 6.085) 6.400 1.527 ( 1.831 0.000 3.894) 4.303 1.583 ( -2.512 -0.000 -0.869) 2.658 1.604 ( -2.254 -0.000 -0.499) 2.309 1.609 ( 0.731 0.000 -4.154) 4.218 1.659 ( 0.832 0.000 -5.434) 5.497 1.755 ( -6.750 -0.000 6.942) 9.683 1.866 ( -3.070 -0.000 -3.411) 4.589 2.340 ( 0.441 0.000 2.324) 2.365 2.393 ( 4.352 0.000 -2.828) 5.190 2.585 ( 0.953 0.000 6.760) 6.827 2.688 ( -6.772 -0.000 -1.262) 6.889 2.706 ( -0.570 -0.000 -5.403) 5.433 2.731 ( -2.270 -0.000 -5.562) 6.007 3.877 ( 4.731 0.000 1.011) 4.838 3.882 ( 3.045 0.000 0.311) 3.060 4.673 ( 0.902 0.000 4.639) 4.726 4.753 ( 0.145 0.000 -3.458) 3.461 8.237 ( 7.851 0.000 25.911) 27.074 8.485 ( -6.152 -0.000 27.056) 27.747 8.622 ( 11.417 0.000 -14.221) 18.236 8.962 ( -8.399 -0.000 -22.971) 24.458 11.007 ( 6.856 0.000 13.341) 14.999 11.276 ( 7.065 0.000 -14.270) 15.923 12.706 ( 10.110 0.000 4.425) 11.035 12.749 ( 18.598 0.000 6.792) 19.800 13.189 ( -24.443 -0.000 14.289) 28.313 13.408 ( -14.003 -0.000 -4.254) 14.634 14.628 ( -2.324 -0.000 4.901) 5.424 14.820 ( -1.287 -0.000 -14.024) 14.083 ======================= Grid point 361 (115/125) ======================= q-point: ( 0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -7.889 -0.097 2.837) 8.384 1.486 ( -5.920 -0.812 0.619) 6.007 1.581 ( 0.737 0.514 2.210) 2.386 1.590 ( 2.332 -0.369 -0.347) 2.387 1.620 ( 1.126 -0.039 -1.521) 1.893 1.684 ( 2.066 0.141 -5.614) 5.983 1.712 ( 0.881 -0.637 7.244) 7.325 1.837 ( -0.718 -0.316 -4.243) 4.315 2.320 ( -2.085 0.027 1.407) 2.515 2.354 ( -6.994 -0.374 -2.801) 7.544 2.615 ( 1.282 0.393 6.113) 6.259 2.683 ( 6.127 0.327 -0.638) 6.168 2.707 ( 1.074 0.045 -4.025) 4.166 2.735 ( 2.232 0.026 -5.674) 6.097 3.929 ( 1.856 0.234 1.415) 2.345 3.944 ( 2.282 0.367 0.090) 2.313 4.668 ( -1.531 -0.141 4.184) 4.457 4.738 ( -1.730 -0.032 -2.939) 3.410 8.257 ( -6.702 0.123 26.625) 27.456 8.479 ( 6.497 -0.003 27.028) 27.798 8.640 ( -9.967 0.099 -13.540) 16.813 8.974 ( 10.324 0.118 -24.783) 26.848 11.008 ( -6.723 0.019 13.388) 14.982 11.278 ( -6.866 0.024 -14.310) 15.871 12.691 ( -11.464 -0.100 4.337) 12.257 12.747 ( -21.466 -0.004 4.841) 22.005 13.110 ( 18.403 -0.597 19.246) 26.635 13.388 ( 11.684 -0.159 -6.126) 13.194 14.619 ( 1.358 -0.055 5.374) 5.543 14.823 ( 1.637 0.020 -14.800) 14.890 ======================= Grid point 362 (116/125) ======================= q-point: (-0.56 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -7.934 -1.526 6.049) 10.093 1.393 ( -5.057 -2.565 -1.753) 5.935 1.576 ( -0.680 1.289 3.924) 4.186 1.637 ( 1.333 -0.279 -2.302) 2.675 1.662 ( 3.048 -0.285 0.861) 3.180 1.710 ( 1.470 1.061 -2.788) 3.326 1.766 ( 2.986 -2.661 -0.420) 4.022 1.823 ( -1.639 -1.710 -4.964) 5.500 2.241 ( -4.328 -0.551 1.809) 4.723 2.279 ( -2.398 -0.097 -0.867) 2.552 2.621 ( 0.387 1.243 6.686) 6.811 2.729 ( 1.460 0.220 -4.684) 4.912 2.815 ( 6.584 -0.088 -1.094) 6.675 2.842 ( 10.177 -0.120 -3.410) 10.734 3.934 ( -1.094 1.865 1.169) 2.458 3.942 ( -1.541 1.847 0.429) 2.444 4.621 ( -3.593 -0.372 4.036) 5.416 4.697 ( -2.699 -0.578 -3.770) 4.672 8.094 ( -9.758 0.336 22.748) 24.755 8.404 ( -14.101 0.415 -9.763) 17.156 8.619 ( 7.764 0.224 30.915) 31.876 9.185 ( 11.725 0.901 -28.441) 30.776 10.781 ( -16.996 0.057 11.708) 20.638 11.033 ( -19.056 0.057 -14.233) 23.785 12.415 ( -14.510 -0.448 5.872) 15.660 12.448 ( -12.924 -0.392 0.037) 12.930 13.437 ( 15.501 -3.130 22.722) 27.684 13.677 ( 16.680 -1.039 -2.732) 16.934 14.675 ( 4.312 -0.178 3.672) 5.666 14.875 ( 3.844 0.097 -15.911) 16.369 ======================= Grid point 363 (117/125) ======================= q-point: (-0.44 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -5.207 -2.868 9.570) 11.266 1.349 ( -2.910 -3.917 -2.513) 5.489 1.520 ( -4.080 2.013 3.134) 5.524 1.619 ( -3.408 -0.742 -5.648) 6.638 1.718 ( 1.823 -0.561 0.860) 2.092 1.737 ( 2.806 0.857 -1.166) 3.157 1.822 ( 0.328 -2.148 -2.363) 3.210 1.845 ( 2.537 -2.682 -3.578) 5.141 2.210 ( -0.086 -0.310 2.190) 2.214 2.241 ( -1.595 -0.054 -0.291) 1.622 2.616 ( 0.501 1.394 8.073) 8.207 2.755 ( 1.467 -0.006 -6.366) 6.532 2.972 ( 10.285 -0.085 3.033) 10.723 3.045 ( 11.630 -0.037 -4.272) 12.390 3.832 ( -6.932 3.678 3.048) 8.418 3.877 ( -4.135 2.518 -1.996) 5.237 4.553 ( -3.911 -0.695 4.798) 6.229 4.657 ( -2.259 -1.112 -5.839) 6.359 7.914 ( -9.238 0.337 19.069) 21.192 8.144 ( -13.371 0.445 -5.228) 14.363 8.745 ( 6.250 0.872 33.767) 34.352 9.368 ( 9.332 2.221 -31.625) 33.048 10.440 ( -18.580 0.121 8.100) 20.269 10.638 ( -22.187 0.046 -12.349) 25.392 12.215 ( -8.235 -0.465 3.895) 9.122 12.251 ( -8.947 -0.348 -0.858) 8.995 13.732 ( 12.126 -7.803 26.411) 30.091 13.971 ( 13.376 -2.515 -0.169) 13.611 14.762 ( 4.668 -0.031 1.348) 4.859 14.952 ( 4.380 0.096 -17.240) 17.788 ======================= Grid point 364 (118/125) ======================= q-point: (-0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -2.486 -3.564 12.767) 13.486 1.318 ( -3.532 -0.356 7.928) 8.687 1.436 ( -3.156 -2.574 -7.194) 8.267 1.558 ( -3.067 -0.221 -9.703) 10.178 1.736 ( 0.323 0.213 1.447) 1.498 1.779 ( 1.506 0.725 -2.049) 2.644 1.841 ( 0.646 -0.755 0.769) 1.256 1.909 ( 2.304 -1.600 -4.702) 5.475 2.206 ( -0.683 0.311 2.816) 2.914 2.236 ( 0.269 -0.980 -0.589) 1.175 2.623 ( 0.975 0.428 9.470) 9.530 2.782 ( 1.234 -0.380 -7.057) 7.174 3.179 ( 12.043 0.824 4.358) 12.833 3.248 ( 10.261 1.276 -2.845) 10.724 3.641 ( -10.327 3.163 5.812) 12.265 3.758 ( -6.237 1.782 -6.528) 9.203 4.501 ( -2.341 -0.857 5.981) 6.480 4.635 ( -1.190 -1.140 -7.709) 7.883 7.768 ( -5.947 0.166 16.105) 17.169 7.935 ( -8.472 0.221 -1.791) 8.662 8.828 ( 3.650 1.537 35.448) 35.668 9.484 ( 5.579 3.394 -33.363) 33.996 10.149 ( -12.015 0.294 4.748) 12.922 10.288 ( -14.459 0.161 -9.910) 17.530 12.106 ( -4.082 -0.101 1.962) 4.530 12.126 ( -4.802 -0.053 -0.550) 4.834 13.999 ( 7.717 -12.615 25.759) 29.702 14.190 ( 7.484 -3.573 3.375) 8.954 14.832 ( 2.762 0.182 -0.195) 2.774 15.023 ( 3.006 -0.280 -18.551) 18.795 ======================= Grid point 365 (119/125) ======================= q-point: (-0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.000 -3.830 14.558) 15.054 1.261 ( -0.000 1.952 14.649) 14.778 1.448 ( 0.000 -4.954 -13.120) 14.024 1.525 ( -0.000 0.447 -12.506) 12.514 1.733 ( -0.000 0.667 1.317) 1.476 1.778 ( -0.000 1.519 -3.307) 3.639 1.857 ( 0.000 -0.646 3.664) 3.720 1.943 ( 0.000 -1.119 -4.874) 5.001 2.194 ( -0.000 0.434 4.120) 4.143 2.246 ( 0.000 -0.973 -1.627) 1.896 2.636 ( 0.000 -0.716 9.778) 9.805 2.800 ( 0.000 -0.675 -7.131) 7.162 3.330 ( -0.000 3.977 0.794) 4.056 3.343 ( -0.000 3.248 -0.453) 3.279 3.471 ( -0.000 0.030 11.115) 11.115 3.678 ( 0.000 -0.076 -10.541) 10.541 4.485 ( 0.000 -0.808 6.543) 6.592 4.632 ( 0.000 -1.005 -8.425) 8.485 7.710 ( -0.000 0.055 14.953) 14.953 7.853 ( -0.000 0.065 -0.564) 0.568 8.848 ( -0.000 1.776 35.692) 35.737 9.509 ( -0.000 3.728 -33.593) 33.799 10.030 ( -0.000 0.379 3.819) 3.837 10.148 ( -0.000 0.259 -8.879) 8.882 12.068 ( -0.000 0.100 1.208) 1.212 12.081 ( -0.000 0.105 -0.356) 0.371 14.185 ( 0.000 -14.088 21.174) 25.433 14.289 ( 0.000 -3.471 6.851) 7.680 14.856 ( 0.000 -0.002 -0.436) 0.436 15.057 ( 0.000 -0.797 -18.714) 18.731 ======================= Grid point 370 (120/125) ======================= q-point: (-0.67 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -8.278 -0.000 5.493) 9.934 1.371 ( -5.587 -0.000 -1.188) 5.712 1.588 ( 0.004 0.000 3.142) 3.142 1.634 ( 1.233 0.000 -1.892) 2.259 1.659 ( 2.756 0.000 1.407) 3.094 1.729 ( 2.772 0.000 -5.030) 5.744 1.733 ( 1.507 0.000 1.762) 2.319 1.809 ( -2.113 -0.000 -5.530) 5.920 2.237 ( -4.183 -0.000 1.925) 4.605 2.278 ( -2.254 -0.000 -1.016) 2.472 2.632 ( 0.490 0.000 6.253) 6.272 2.731 ( 1.330 0.000 -4.343) 4.542 2.814 ( 6.538 0.000 -0.979) 6.611 2.841 ( 10.129 0.000 -3.324) 10.661 3.948 ( -0.306 -0.000 1.187) 1.226 3.958 ( -1.534 -0.000 0.526) 1.622 4.618 ( -3.660 -0.000 3.961) 5.393 4.692 ( -2.909 -0.000 -3.703) 4.709 8.096 ( -9.774 -0.000 22.837) 24.840 8.408 ( -14.111 -0.000 -9.775) 17.166 8.621 ( 7.960 0.000 31.096) 32.099 9.193 ( 12.078 0.000 -28.890) 31.313 10.781 ( -16.989 -0.000 11.709) 20.634 11.034 ( -19.068 -0.000 -14.233) 23.794 12.411 ( -14.571 -0.000 5.841) 15.698 12.445 ( -12.919 -0.000 -0.019) 12.919 13.411 ( 14.407 0.000 23.875) 27.885 13.668 ( 16.285 0.000 -3.416) 16.639 14.673 ( 4.360 0.000 3.738) 5.743 14.876 ( 3.865 0.000 -16.064) 16.522 ======================= Grid point 372 (121/125) ======================= q-point: (-0.56 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -5.255 -0.933 8.047) 9.656 1.299 ( -2.874 -1.814 -2.322) 4.116 1.557 ( -4.075 2.570 1.375) 5.010 1.596 ( -4.304 -2.065 -2.214) 5.262 1.708 ( 2.131 -0.375 1.880) 2.867 1.756 ( 2.346 1.567 -2.283) 3.629 1.787 ( 1.782 -2.208 -2.755) 3.955 1.817 ( 3.046 -0.776 -4.289) 5.318 2.206 ( 0.038 -0.172 2.305) 2.312 2.241 ( -1.726 0.058 -0.398) 1.772 2.635 ( 0.232 0.686 7.069) 7.106 2.755 ( 1.289 -0.015 -5.639) 5.785 2.971 ( 10.466 -0.029 3.102) 10.916 3.045 ( 11.967 0.001 -4.300) 12.716 3.874 ( -7.137 1.408 2.567) 7.714 3.905 ( -4.204 0.925 -1.086) 4.440 4.545 ( -4.020 -0.290 4.505) 6.044 4.644 ( -2.319 -0.459 -5.676) 6.149 7.917 ( -9.358 0.124 19.196) 21.355 8.149 ( -13.516 0.165 -5.242) 14.498 8.755 ( 6.597 0.345 34.303) 34.933 9.394 ( 9.943 0.895 -32.802) 34.288 10.442 ( -18.513 0.054 8.049) 20.187 10.638 ( -22.170 0.022 -12.303) 25.354 12.210 ( -8.015 -0.184 3.907) 8.918 12.247 ( -8.760 -0.138 -0.950) 8.813 13.642 ( 9.813 -3.064 30.138) 31.843 13.941 ( 12.621 -1.059 -2.554) 12.920 14.763 ( 4.921 0.041 1.442) 5.128 14.954 ( 4.368 0.077 -17.499) 18.036 ======================= Grid point 373 (122/125) ======================= q-point: (-0.44 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -2.268 -1.777 10.599) 10.984 1.291 ( -0.208 -2.335 -0.173) 2.351 1.423 ( -6.904 0.451 0.270) 6.924 1.552 ( -2.224 -0.535 -6.577) 6.964 1.736 ( 0.794 -0.056 1.922) 2.081 1.789 ( 1.607 0.590 -2.694) 3.192 1.830 ( 1.522 -0.670 -0.714) 1.810 1.886 ( 2.851 -1.165 -4.564) 5.506 2.210 ( -0.558 0.236 1.834) 1.931 2.222 ( -0.029 -0.666 0.353) 0.754 2.634 ( 0.374 0.747 8.470) 8.511 2.778 ( 1.031 -0.192 -6.495) 6.579 3.188 ( 13.050 0.398 4.794) 13.908 3.265 ( 11.663 0.731 -3.085) 12.086 3.683 ( -11.690 1.957 5.107) 12.906 3.783 ( -7.655 1.188 -5.498) 9.499 4.489 ( -2.308 -0.572 5.724) 6.198 4.618 ( -1.053 -0.785 -7.589) 7.702 7.770 ( -6.092 0.100 16.176) 17.286 7.937 ( -8.673 0.133 -1.801) 8.859 8.848 ( 3.945 0.985 36.403) 36.630 9.531 ( 6.073 2.253 -35.210) 35.801 10.153 ( -11.894 0.200 4.622) 12.762 10.290 ( -14.344 0.108 -9.822) 17.385 12.105 ( -3.802 -0.067 1.979) 4.287 12.125 ( -4.583 -0.035 -0.586) 4.620 13.827 ( 5.583 -8.144 32.877) 34.328 14.137 ( 6.920 -2.716 -1.161) 7.523 14.837 ( 3.018 0.326 -0.161) 3.040 15.022 ( 2.860 0.092 -18.848) 19.064 ======================= Grid point 374 (123/125) ======================= q-point: (-0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 -2.597 12.473) 12.740 1.293 ( -0.000 1.942 13.604) 13.742 1.369 ( 0.000 -4.616 -12.290) 13.128 1.530 ( -0.000 0.129 -10.018) 10.018 1.742 ( -0.000 0.334 1.782) 1.813 1.796 ( -0.000 0.815 -3.752) 3.839 1.849 ( 0.000 -0.280 1.899) 1.919 1.924 ( 0.000 -1.243 -4.801) 4.959 2.200 ( -0.000 0.247 2.950) 2.960 2.230 ( 0.000 -0.927 -0.669) 1.143 2.634 ( -0.000 0.343 9.376) 9.382 2.791 ( 0.000 -0.414 -6.860) 6.873 3.387 ( -0.000 2.939 0.629) 3.005 3.393 ( -0.000 2.747 0.128) 2.750 3.471 ( -0.000 0.026 11.042) 11.042 3.677 ( 0.000 -0.068 -10.445) 10.445 4.473 ( 0.000 -0.720 6.352) 6.393 4.616 ( 0.000 -0.931 -8.324) 8.376 7.711 ( -0.000 0.048 14.973) 14.973 7.854 ( -0.000 0.057 -0.561) 0.564 8.876 ( -0.000 1.516 36.870) 36.901 9.567 ( -0.000 3.320 -35.790) 35.944 10.036 ( -0.000 0.334 3.732) 3.747 10.152 ( -0.000 0.228 -8.783) 8.786 12.070 ( -0.000 0.088 1.222) 1.225 12.082 ( -0.000 0.092 -0.349) 0.361 13.965 ( 0.000 -12.348 30.944) 33.316 14.228 ( 0.000 -3.784 1.319) 4.007 14.861 ( -0.000 0.497 -0.761) 0.909 15.049 ( 0.000 -0.139 -19.473) 19.473 ======================= Grid point 381 (124/125) ======================= q-point: (-0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -2.166 -0.000 9.355) 9.602 1.269 ( 0.446 0.000 -1.971) 2.021 1.430 ( -7.997 -0.000 1.935) 8.228 1.546 ( -1.584 -0.000 -4.842) 5.095 1.736 ( 1.012 0.000 1.994) 2.237 1.795 ( 1.064 0.000 -3.862) 4.006 1.823 ( 2.518 0.000 -0.555) 2.578 1.876 ( 2.916 0.000 -4.444) 5.315 2.213 ( 0.452 0.000 0.798) 0.917 2.215 ( -1.140 -0.000 1.361) 1.776 2.641 ( 0.172 0.000 7.924) 7.926 2.776 ( 0.969 0.000 -6.197) 6.272 3.191 ( 13.367 0.000 4.956) 14.256 3.271 ( 12.164 0.000 -3.197) 12.578 3.699 ( -12.167 -0.000 4.895) 13.114 3.793 ( -8.162 -0.000 -5.099) 9.624 4.484 ( -2.291 -0.000 5.609) 6.058 4.612 ( -0.993 -0.000 -7.540) 7.606 7.771 ( -6.144 -0.000 16.203) 17.329 7.939 ( -8.747 -0.000 -1.806) 8.932 8.857 ( 4.055 0.000 36.787) 37.010 9.550 ( 6.267 0.000 -35.978) 36.520 10.154 ( -11.849 -0.000 4.566) 12.698 10.291 ( -14.301 -0.000 -9.785) 17.328 12.104 ( -3.691 -0.000 1.986) 4.191 12.125 ( -4.496 -0.000 -0.601) 4.536 13.760 ( 4.758 0.000 35.461) 35.779 14.114 ( 6.639 0.000 -2.986) 7.279 14.840 ( 3.122 0.000 -0.059) 3.123 15.023 ( 2.858 0.000 -18.832) 19.048 ======================= Grid point 383 (125/125) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.000 -0.766 10.350) 10.378 1.314 ( 0.000 -1.996 -11.075) 11.254 1.317 ( -0.000 0.857 12.776) 12.805 1.530 ( 0.000 -0.060 -7.857) 7.858 1.745 ( -0.000 0.077 2.027) 2.029 1.804 ( -0.000 0.221 -3.864) 3.870 1.848 ( -0.000 0.053 0.093) 0.107 1.907 ( 0.000 -0.635 -4.486) 4.531 2.203 ( -0.000 0.153 2.243) 2.249 2.219 ( 0.000 -0.433 -0.012) 0.433 2.641 ( -0.000 0.327 8.567) 8.573 2.786 ( 0.000 -0.139 -6.488) 6.490 3.420 ( -0.000 1.044 0.781) 1.304 3.425 ( -0.000 1.078 0.343) 1.131 3.471 ( -0.000 0.010 10.995) 10.995 3.676 ( 0.000 -0.027 -10.382) 10.382 4.464 ( 0.000 -0.287 6.202) 6.209 4.605 ( 0.000 -0.381 -8.250) 8.259 7.712 ( -0.000 0.019 14.986) 14.986 7.855 ( -0.000 0.022 -0.559) 0.559 8.893 ( -0.000 0.587 37.651) 37.656 9.606 ( -0.000 1.327 -37.342) 37.366 10.039 ( -0.000 0.132 3.676) 3.678 10.154 ( -0.000 0.090 -8.721) 8.722 12.071 ( -0.000 0.035 1.230) 1.231 12.083 ( -0.000 0.036 -0.345) 0.347 13.823 ( 0.000 -4.823 36.454) 36.771 14.182 ( 0.000 -1.676 -2.523) 3.029 14.868 ( -0.000 0.260 -0.589) 0.643 15.050 ( -0.000 0.092 -19.413) 19.413 =================== 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 3/21870 10.0 320.527 238.697 348.953 0.000 0.000 -0.000 3/21870 20.0 78.110 30.797 95.844 0.000 0.000 -0.000 3/21870 30.0 39.609 13.337 49.179 0.000 0.000 -0.000 3/21870 40.0 25.998 8.272 32.526 0.000 0.000 -0.000 3/21870 50.0 19.362 5.986 24.438 0.000 0.000 -0.000 3/21870 60.0 15.476 4.700 19.777 0.000 0.000 -0.000 3/21870 70.0 12.926 3.877 16.773 0.000 0.000 -0.000 3/21870 80.0 11.120 3.305 14.669 0.000 0.000 -0.000 3/21870 90.0 9.772 2.885 13.099 0.000 0.000 -0.000 3/21870 100.0 8.727 2.563 11.871 0.000 0.000 -0.000 3/21870 110.0 7.891 2.309 10.875 0.000 0.000 -0.000 3/21870 120.0 7.206 2.103 10.047 0.000 0.000 -0.000 3/21870 130.0 6.636 1.934 9.343 0.000 0.000 -0.000 3/21870 140.0 6.152 1.791 8.737 0.000 0.000 -0.000 3/21870 150.0 5.736 1.669 8.208 0.000 0.000 -0.000 3/21870 160.0 5.375 1.563 7.741 0.000 0.000 -0.000 3/21870 170.0 5.059 1.471 7.325 0.000 0.000 -0.000 3/21870 180.0 4.778 1.390 6.953 0.000 0.000 -0.000 3/21870 190.0 4.528 1.318 6.617 0.000 0.000 -0.000 3/21870 200.0 4.303 1.253 6.312 0.000 0.000 -0.000 3/21870 210.0 4.100 1.194 6.035 0.000 0.000 -0.000 3/21870 220.0 3.916 1.141 5.780 0.000 0.000 -0.000 3/21870 230.0 3.747 1.092 5.546 0.000 0.000 -0.000 3/21870 240.0 3.593 1.048 5.330 0.000 0.000 -0.000 3/21870 250.0 3.451 1.007 5.131 0.000 0.000 -0.000 3/21870 260.0 3.320 0.969 4.945 0.000 0.000 -0.000 3/21870 270.0 3.199 0.934 4.773 0.000 0.000 -0.000 3/21870 280.0 3.086 0.902 4.612 0.000 0.000 -0.000 3/21870 290.0 2.981 0.872 4.461 0.000 0.000 -0.000 3/21870 300.0 2.883 0.843 4.320 0.000 0.000 -0.000 3/21870 310.0 2.791 0.817 4.187 0.000 0.000 -0.000 3/21870 320.0 2.705 0.792 4.062 0.000 0.000 -0.000 3/21870 330.0 2.624 0.768 3.945 0.000 0.000 -0.000 3/21870 340.0 2.548 0.746 3.833 0.000 0.000 -0.000 3/21870 350.0 2.476 0.725 3.728 0.000 0.000 -0.000 3/21870 360.0 2.408 0.706 3.629 0.000 0.000 -0.000 3/21870 370.0 2.344 0.687 3.534 0.000 0.000 -0.000 3/21870 380.0 2.283 0.669 3.445 0.000 0.000 -0.000 3/21870 390.0 2.225 0.653 3.359 0.000 0.000 -0.000 3/21870 400.0 2.170 0.637 3.278 0.000 0.000 -0.000 3/21870 410.0 2.118 0.621 3.201 0.000 0.000 -0.000 3/21870 420.0 2.068 0.607 3.127 0.000 0.000 -0.000 3/21870 430.0 2.020 0.593 3.056 0.000 0.000 -0.000 3/21870 440.0 1.975 0.580 2.989 0.000 0.000 -0.000 3/21870 450.0 1.931 0.567 2.924 0.000 0.000 -0.000 3/21870 460.0 1.890 0.555 2.862 0.000 0.000 -0.000 3/21870 470.0 1.850 0.543 2.803 0.000 0.000 -0.000 3/21870 480.0 1.812 0.532 2.746 0.000 0.000 -0.000 3/21870 490.0 1.775 0.522 2.691 0.000 0.000 -0.000 3/21870 500.0 1.740 0.511 2.638 0.000 0.000 -0.000 3/21870 510.0 1.706 0.501 2.588 0.000 0.000 -0.000 3/21870 520.0 1.673 0.492 2.539 0.000 0.000 -0.000 3/21870 530.0 1.642 0.483 2.492 0.000 0.000 -0.000 3/21870 540.0 1.612 0.474 2.447 0.000 0.000 -0.000 3/21870 550.0 1.583 0.465 2.403 0.000 0.000 -0.000 3/21870 560.0 1.555 0.457 2.361 0.000 0.000 -0.000 3/21870 570.0 1.528 0.449 2.321 0.000 0.000 -0.000 3/21870 580.0 1.501 0.442 2.281 0.000 0.000 -0.000 3/21870 590.0 1.476 0.434 2.243 0.000 0.000 -0.000 3/21870 600.0 1.452 0.427 2.206 0.000 0.000 -0.000 3/21870 610.0 1.428 0.420 2.171 0.000 0.000 -0.000 3/21870 620.0 1.405 0.413 2.136 0.000 0.000 -0.000 3/21870 630.0 1.383 0.407 2.103 0.000 0.000 -0.000 3/21870 640.0 1.361 0.401 2.071 0.000 0.000 -0.000 3/21870 650.0 1.341 0.394 2.039 0.000 0.000 -0.000 3/21870 660.0 1.320 0.389 2.009 0.000 0.000 -0.000 3/21870 670.0 1.301 0.383 1.979 0.000 0.000 -0.000 3/21870 680.0 1.282 0.377 1.950 0.000 0.000 -0.000 3/21870 690.0 1.263 0.372 1.923 0.000 0.000 -0.000 3/21870 700.0 1.245 0.367 1.895 0.000 0.000 -0.000 3/21870 710.0 1.228 0.361 1.869 0.000 0.000 -0.000 3/21870 720.0 1.211 0.356 1.843 0.000 0.000 -0.000 3/21870 730.0 1.194 0.352 1.818 0.000 0.000 -0.000 3/21870 740.0 1.178 0.347 1.794 0.000 0.000 -0.000 3/21870 750.0 1.163 0.342 1.770 0.000 0.000 -0.000 3/21870 760.0 1.147 0.338 1.747 0.000 0.000 -0.000 3/21870 770.0 1.133 0.333 1.725 0.000 0.000 -0.000 3/21870 780.0 1.118 0.329 1.703 0.000 0.000 -0.000 3/21870 790.0 1.104 0.325 1.682 0.000 0.000 -0.000 3/21870 800.0 1.090 0.321 1.661 0.000 0.000 -0.000 3/21870 810.0 1.077 0.317 1.641 0.000 0.000 -0.000 3/21870 820.0 1.064 0.313 1.621 0.000 0.000 -0.000 3/21870 830.0 1.051 0.310 1.601 0.000 0.000 -0.000 3/21870 840.0 1.039 0.306 1.583 0.000 0.000 -0.000 3/21870 850.0 1.026 0.302 1.564 0.000 0.000 -0.000 3/21870 860.0 1.014 0.299 1.546 0.000 0.000 -0.000 3/21870 870.0 1.003 0.295 1.528 0.000 0.000 -0.000 3/21870 880.0 0.992 0.292 1.511 0.000 0.000 -0.000 3/21870 890.0 0.980 0.289 1.494 0.000 0.000 -0.000 3/21870 900.0 0.970 0.286 1.478 0.000 0.000 -0.000 3/21870 910.0 0.959 0.282 1.462 0.000 0.000 -0.000 3/21870 920.0 0.949 0.279 1.446 0.000 0.000 -0.000 3/21870 930.0 0.938 0.276 1.431 0.000 0.000 -0.000 3/21870 940.0 0.928 0.273 1.415 0.000 0.000 -0.000 3/21870 950.0 0.919 0.271 1.401 0.000 0.000 -0.000 3/21870 960.0 0.909 0.268 1.386 0.000 0.000 -0.000 3/21870 970.0 0.900 0.265 1.372 0.000 0.000 -0.000 3/21870 980.0 0.891 0.262 1.358 0.000 0.000 -0.000 3/21870 990.0 0.882 0.260 1.344 0.000 0.000 -0.000 3/21870 1000.0 0.873 0.257 1.331 0.000 0.000 -0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:51:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|