----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:51:48]------------------------- 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 2.883698770000000 -6.348617109999998 0.000000000000000 b 2.883698770000000 6.348617109999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.660159240000000 Atomic positions (fractional): *1 Bi 0.41926403026482 0.58073596973519 0.25000000000000 208.980 2 Bi 0.58073596973519 0.41926403026482 0.75000000000000 208.980 *3 O 0.73476801502889 0.73476801502889 0.50000000000000 15.999 4 O 0.26523198497111 0.26523198497111 0.00000000000000 15.999 5 O 0.26523198497111 0.26523198497111 0.50000000000000 15.999 6 O 0.73476801502889 0.73476801502889 0.00000000000000 15.999 *7 Sr 0.89632382435836 0.10367617564164 0.75000000000000 87.620 8 Sr 0.10367617564164 0.89632382435836 0.25000000000000 87.620 *9 Br 0.24481838373543 0.75518161626457 0.75000000000000 79.904 10 Br 0.75518161626457 0.24481838373543 0.25000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.767397540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.697234219999997 0.000000000000000 c 0.000000000000000 0.000000000000000 5.660159240000000 Atomic positions (fractional): *1 Bi 0.50000000000000 0.08073596973519 0.25000000000000 208.980 > 1 2 Bi 0.00000000000000 0.41926403026482 0.75000000000000 208.980 > 2 3 Bi 0.00000000000000 0.58073596973519 0.25000000000000 208.980 > 1 4 Bi 0.50000000000000 0.91926403026481 0.75000000000000 208.980 > 2 *5 O 0.73476801502889 0.00000000000000 0.50000000000000 15.999 > 3 6 O 0.26523198497111 0.00000000000000 0.00000000000000 15.999 > 4 7 O 0.26523198497111 0.00000000000000 0.50000000000000 15.999 > 5 8 O 0.73476801502889 0.00000000000000 0.00000000000000 15.999 > 6 9 O 0.23476801502889 0.50000000000000 0.50000000000000 15.999 > 3 10 O 0.76523198497111 0.50000000000000 0.00000000000000 15.999 > 4 11 O 0.76523198497111 0.50000000000000 0.50000000000000 15.999 > 5 12 O 0.23476801502889 0.50000000000000 0.00000000000000 15.999 > 6 *13 Sr 0.00000000000000 0.10367617564164 0.75000000000000 87.620 > 7 14 Sr 0.50000000000000 0.39632382435836 0.25000000000000 87.620 > 8 15 Sr 0.50000000000000 0.60367617564164 0.75000000000000 87.620 > 7 16 Sr 0.00000000000000 0.89632382435836 0.25000000000000 87.620 > 8 *17 Br 0.50000000000000 0.25518161626457 0.75000000000000 79.904 > 9 18 Br 0.00000000000000 0.24481838373543 0.25000000000000 79.904 > 10 19 Br 0.00000000000000 0.75518161626457 0.75000000000000 79.904 > 9 20 Br 0.50000000000000 0.74481838373543 0.25000000000000 79.904 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.534795080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.697234219999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.980477720000000 Atomic positions (fractional): *1 Bi 0.25000000000000 0.08073596973519 0.08333333333333 208.980 > 1 2 Bi 0.75000000000000 0.08073596973519 0.08333333333333 208.980 > 1 3 Bi 0.25000000000000 0.08073596973519 0.41666666666667 208.980 > 1 4 Bi 0.75000000000000 0.08073596973519 0.41666666666667 208.980 > 1 5 Bi 0.25000000000000 0.08073596973519 0.75000000000000 208.980 > 1 6 Bi 0.75000000000000 0.08073596973519 0.75000000000000 208.980 > 1 7 Bi 0.00000000000000 0.41926403026482 0.25000000000000 208.980 > 2 8 Bi 0.50000000000000 0.41926403026482 0.25000000000000 208.980 > 2 9 Bi 0.00000000000000 0.41926403026482 0.58333333333333 208.980 > 2 10 Bi 0.50000000000000 0.41926403026482 0.58333333333333 208.980 > 2 11 Bi 0.00000000000000 0.41926403026482 0.91666666666667 208.980 > 2 12 Bi 0.50000000000000 0.41926403026482 0.91666666666667 208.980 > 2 13 Bi 0.00000000000000 0.58073596973519 0.08333333333333 208.980 > 1 14 Bi 0.50000000000000 0.58073596973519 0.08333333333333 208.980 > 1 15 Bi 0.00000000000000 0.58073596973519 0.41666666666667 208.980 > 1 16 Bi 0.50000000000000 0.58073596973519 0.41666666666667 208.980 > 1 17 Bi 0.00000000000000 0.58073596973519 0.75000000000000 208.980 > 1 18 Bi 0.50000000000000 0.58073596973519 0.75000000000000 208.980 > 1 19 Bi 0.25000000000000 0.91926403026481 0.25000000000000 208.980 > 2 20 Bi 0.75000000000000 0.91926403026481 0.25000000000000 208.980 > 2 21 Bi 0.25000000000000 0.91926403026481 0.58333333333333 208.980 > 2 22 Bi 0.75000000000000 0.91926403026481 0.58333333333333 208.980 > 2 23 Bi 0.25000000000000 0.91926403026481 0.91666666666667 208.980 > 2 24 Bi 0.75000000000000 0.91926403026481 0.91666666666667 208.980 > 2 *25 O 0.36738400751444 0.00000000000000 0.16666666666667 15.999 > 3 26 O 0.86738400751444 0.00000000000000 0.16666666666667 15.999 > 3 27 O 0.36738400751444 0.00000000000000 0.50000000000000 15.999 > 3 28 O 0.86738400751444 0.00000000000000 0.50000000000000 15.999 > 3 29 O 0.36738400751444 0.00000000000000 0.83333333333333 15.999 > 3 30 O 0.86738400751444 0.00000000000000 0.83333333333333 15.999 > 3 31 O 0.13261599248556 0.00000000000000 0.00000000000000 15.999 > 4 32 O 0.63261599248556 0.00000000000000 0.00000000000000 15.999 > 4 33 O 0.13261599248556 0.00000000000000 0.33333333333333 15.999 > 4 34 O 0.63261599248556 0.00000000000000 0.33333333333333 15.999 > 4 35 O 0.13261599248556 0.00000000000000 0.66666666666667 15.999 > 4 36 O 0.63261599248556 0.00000000000000 0.66666666666667 15.999 > 4 37 O 0.13261599248556 0.00000000000000 0.16666666666667 15.999 > 5 38 O 0.63261599248556 0.00000000000000 0.16666666666667 15.999 > 5 39 O 0.13261599248556 0.00000000000000 0.50000000000000 15.999 > 5 40 O 0.63261599248556 0.00000000000000 0.50000000000000 15.999 > 5 41 O 0.13261599248556 0.00000000000000 0.83333333333333 15.999 > 5 42 O 0.63261599248556 0.00000000000000 0.83333333333333 15.999 > 5 43 O 0.36738400751444 0.00000000000000 0.00000000000000 15.999 > 6 44 O 0.86738400751444 0.00000000000000 0.00000000000000 15.999 > 6 45 O 0.36738400751444 0.00000000000000 0.33333333333333 15.999 > 6 46 O 0.86738400751444 0.00000000000000 0.33333333333333 15.999 > 6 47 O 0.36738400751444 0.00000000000000 0.66666666666667 15.999 > 6 48 O 0.86738400751444 0.00000000000000 0.66666666666667 15.999 > 6 49 O 0.11738400751444 0.50000000000000 0.16666666666667 15.999 > 3 50 O 0.61738400751444 0.50000000000000 0.16666666666667 15.999 > 3 51 O 0.11738400751444 0.50000000000000 0.50000000000000 15.999 > 3 52 O 0.61738400751444 0.50000000000000 0.50000000000000 15.999 > 3 53 O 0.11738400751444 0.50000000000000 0.83333333333333 15.999 > 3 54 O 0.61738400751444 0.50000000000000 0.83333333333333 15.999 > 3 55 O 0.38261599248556 0.50000000000000 0.00000000000000 15.999 > 4 56 O 0.88261599248556 0.50000000000000 0.00000000000000 15.999 > 4 57 O 0.38261599248556 0.50000000000000 0.33333333333333 15.999 > 4 58 O 0.88261599248556 0.50000000000000 0.33333333333333 15.999 > 4 59 O 0.38261599248556 0.50000000000000 0.66666666666667 15.999 > 4 60 O 0.88261599248556 0.50000000000000 0.66666666666667 15.999 > 4 61 O 0.38261599248556 0.50000000000000 0.16666666666667 15.999 > 5 62 O 0.88261599248556 0.50000000000000 0.16666666666667 15.999 > 5 63 O 0.38261599248556 0.50000000000000 0.50000000000000 15.999 > 5 64 O 0.88261599248556 0.50000000000000 0.50000000000000 15.999 > 5 65 O 0.38261599248556 0.50000000000000 0.83333333333333 15.999 > 5 66 O 0.88261599248556 0.50000000000000 0.83333333333333 15.999 > 5 67 O 0.11738400751444 0.50000000000000 0.00000000000000 15.999 > 6 68 O 0.61738400751444 0.50000000000000 0.00000000000000 15.999 > 6 69 O 0.11738400751444 0.50000000000000 0.33333333333333 15.999 > 6 70 O 0.61738400751444 0.50000000000000 0.33333333333333 15.999 > 6 71 O 0.11738400751444 0.50000000000000 0.66666666666667 15.999 > 6 72 O 0.61738400751444 0.50000000000000 0.66666666666667 15.999 > 6 *73 Sr 0.00000000000000 0.10367617564164 0.25000000000000 87.620 > 7 74 Sr 0.50000000000000 0.10367617564164 0.25000000000000 87.620 > 7 75 Sr 0.00000000000000 0.10367617564164 0.58333333333333 87.620 > 7 76 Sr 0.50000000000000 0.10367617564164 0.58333333333333 87.620 > 7 77 Sr 0.00000000000000 0.10367617564164 0.91666666666667 87.620 > 7 78 Sr 0.50000000000000 0.10367617564164 0.91666666666667 87.620 > 7 79 Sr 0.25000000000000 0.39632382435836 0.08333333333333 87.620 > 8 80 Sr 0.75000000000000 0.39632382435836 0.08333333333333 87.620 > 8 81 Sr 0.25000000000000 0.39632382435836 0.41666666666667 87.620 > 8 82 Sr 0.75000000000000 0.39632382435836 0.41666666666667 87.620 > 8 83 Sr 0.25000000000000 0.39632382435836 0.75000000000000 87.620 > 8 84 Sr 0.75000000000000 0.39632382435836 0.75000000000000 87.620 > 8 85 Sr 0.25000000000000 0.60367617564164 0.25000000000000 87.620 > 7 86 Sr 0.75000000000000 0.60367617564164 0.25000000000000 87.620 > 7 87 Sr 0.25000000000000 0.60367617564164 0.58333333333333 87.620 > 7 88 Sr 0.75000000000000 0.60367617564164 0.58333333333333 87.620 > 7 89 Sr 0.25000000000000 0.60367617564164 0.91666666666667 87.620 > 7 90 Sr 0.75000000000000 0.60367617564164 0.91666666666667 87.620 > 7 91 Sr 0.00000000000000 0.89632382435836 0.08333333333333 87.620 > 8 92 Sr 0.50000000000000 0.89632382435836 0.08333333333333 87.620 > 8 93 Sr 0.00000000000000 0.89632382435836 0.41666666666667 87.620 > 8 94 Sr 0.50000000000000 0.89632382435836 0.41666666666667 87.620 > 8 95 Sr 0.00000000000000 0.89632382435836 0.75000000000000 87.620 > 8 96 Sr 0.50000000000000 0.89632382435836 0.75000000000000 87.620 > 8 *97 Br 0.25000000000000 0.25518161626457 0.25000000000000 79.904 > 9 98 Br 0.75000000000000 0.25518161626457 0.25000000000000 79.904 > 9 99 Br 0.25000000000000 0.25518161626457 0.58333333333333 79.904 > 9 100 Br 0.75000000000000 0.25518161626457 0.58333333333333 79.904 > 9 101 Br 0.25000000000000 0.25518161626457 0.91666666666667 79.904 > 9 102 Br 0.75000000000000 0.25518161626457 0.91666666666667 79.904 > 9 103 Br 0.00000000000000 0.24481838373543 0.08333333333333 79.904 > 10 104 Br 0.50000000000000 0.24481838373543 0.08333333333333 79.904 > 10 105 Br 0.00000000000000 0.24481838373543 0.41666666666667 79.904 > 10 106 Br 0.50000000000000 0.24481838373543 0.41666666666667 79.904 > 10 107 Br 0.00000000000000 0.24481838373543 0.75000000000000 79.904 > 10 108 Br 0.50000000000000 0.24481838373543 0.75000000000000 79.904 > 10 109 Br 0.00000000000000 0.75518161626457 0.25000000000000 79.904 > 9 110 Br 0.50000000000000 0.75518161626457 0.25000000000000 79.904 > 9 111 Br 0.00000000000000 0.75518161626457 0.58333333333333 79.904 > 9 112 Br 0.50000000000000 0.75518161626457 0.58333333333333 79.904 > 9 113 Br 0.00000000000000 0.75518161626457 0.91666666666667 79.904 > 9 114 Br 0.50000000000000 0.75518161626457 0.91666666666667 79.904 > 9 115 Br 0.25000000000000 0.74481838373543 0.08333333333333 79.904 > 10 116 Br 0.75000000000000 0.74481838373543 0.08333333333333 79.904 > 10 117 Br 0.25000000000000 0.74481838373543 0.41666666666667 79.904 > 10 118 Br 0.75000000000000 0.74481838373543 0.41666666666667 79.904 > 10 119 Br 0.25000000000000 0.74481838373543 0.75000000000000 79.904 > 10 120 Br 0.75000000000000 0.74481838373543 0.75000000000000 79.904 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4911044 0.0000000 0.0000000 0.0000000 4.2560152 0.0000000 0.0000000 0.0000000 4.9816368 -------------------------- Born effective charges -------------------------- 1 Bi 3.0811767 0.0000000 0.0000000 0.0000000 2.7298068 0.0000000 0.0000000 0.0000000 4.9804351 2 Bi 3.0811767 0.0000000 0.0000000 0.0000000 2.7298068 0.0000000 0.0000000 0.0000000 4.9804351 3 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 0.3808419 0.0000000 1.0236778 -2.9784623 4 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 -0.3808419 0.0000000 -1.0236778 -2.9784623 5 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 0.3808419 0.0000000 1.0236778 -2.9784623 6 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 -0.3808419 0.0000000 -1.0236778 -2.9784623 7 Sr 3.1964718 0.0000000 0.0000000 0.0000000 2.4264305 0.0000000 0.0000000 0.0000000 2.5296170 8 Sr 3.1964718 0.0000000 0.0000000 0.0000000 2.4264305 0.0000000 0.0000000 0.0000000 2.5296170 9 Br -1.5441010 0.0000000 0.0000000 0.0000000 -1.4061304 0.0000000 0.0000000 0.0000000 -1.5531275 10 Br -1.5441010 0.0000000 0.0000000 0.0000000 -1.4061304 0.0000000 0.0000000 0.0000000 -1.5531275 ---------------------------------------------------------------------------- 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): 0.003 Solver_block: 100 / 160 - Time: 0.773 Solver_block: 160 / 160 - Time: 0.514 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.301 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:51:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:51:58]------------------------- 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 2.883698770000000 -6.348617109999998 0.000000000000000 b 2.883698770000000 6.348617109999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.660159240000000 Atomic positions (fractional): 1 Bi 0.41926403026482 0.58073596973519 0.25000000000000 208.980 2 Bi 0.58073596973519 0.41926403026482 0.75000000000000 208.980 3 O 0.73476801502889 0.73476801502889 0.50000000000000 15.999 4 O 0.26523198497111 0.26523198497111 0.00000000000000 15.999 5 O 0.26523198497111 0.26523198497111 0.50000000000000 15.999 6 O 0.73476801502889 0.73476801502889 0.00000000000000 15.999 7 Sr 0.89632382435836 0.10367617564164 0.75000000000000 87.620 8 Sr 0.10367617564164 0.89632382435836 0.25000000000000 87.620 9 Br 0.24481838373543 0.75518161626457 0.75000000000000 79.904 10 Br 0.75518161626457 0.24481838373543 0.25000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.534795080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.697234219999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.980477720000000 Atomic positions (fractional): 1 Bi 0.25000000000000 0.08073596973519 0.08333333333333 208.980 > 1 2 Bi 0.75000000000000 0.08073596973519 0.08333333333333 208.980 > 1 3 Bi 0.25000000000000 0.08073596973519 0.41666666666667 208.980 > 1 4 Bi 0.75000000000000 0.08073596973519 0.41666666666667 208.980 > 1 5 Bi 0.25000000000000 0.08073596973519 0.75000000000000 208.980 > 1 6 Bi 0.75000000000000 0.08073596973519 0.75000000000000 208.980 > 1 7 Bi 0.00000000000000 0.41926403026482 0.25000000000000 208.980 > 7 8 Bi 0.50000000000000 0.41926403026482 0.25000000000000 208.980 > 7 9 Bi 0.00000000000000 0.41926403026482 0.58333333333333 208.980 > 7 10 Bi 0.50000000000000 0.41926403026482 0.58333333333333 208.980 > 7 11 Bi 0.00000000000000 0.41926403026482 0.91666666666667 208.980 > 7 12 Bi 0.50000000000000 0.41926403026482 0.91666666666667 208.980 > 7 13 Bi 0.00000000000000 0.58073596973519 0.08333333333333 208.980 > 1 14 Bi 0.50000000000000 0.58073596973519 0.08333333333333 208.980 > 1 15 Bi 0.00000000000000 0.58073596973519 0.41666666666667 208.980 > 1 16 Bi 0.50000000000000 0.58073596973519 0.41666666666667 208.980 > 1 17 Bi 0.00000000000000 0.58073596973519 0.75000000000000 208.980 > 1 18 Bi 0.50000000000000 0.58073596973519 0.75000000000000 208.980 > 1 19 Bi 0.25000000000000 0.91926403026481 0.25000000000000 208.980 > 7 20 Bi 0.75000000000000 0.91926403026481 0.25000000000000 208.980 > 7 21 Bi 0.25000000000000 0.91926403026481 0.58333333333333 208.980 > 7 22 Bi 0.75000000000000 0.91926403026481 0.58333333333333 208.980 > 7 23 Bi 0.25000000000000 0.91926403026481 0.91666666666667 208.980 > 7 24 Bi 0.75000000000000 0.91926403026481 0.91666666666667 208.980 > 7 25 O 0.36738400751444 0.00000000000000 0.16666666666667 15.999 > 25 26 O 0.86738400751444 0.00000000000000 0.16666666666667 15.999 > 25 27 O 0.36738400751444 0.00000000000000 0.50000000000000 15.999 > 25 28 O 0.86738400751444 0.00000000000000 0.50000000000000 15.999 > 25 29 O 0.36738400751444 0.00000000000000 0.83333333333333 15.999 > 25 30 O 0.86738400751444 0.00000000000000 0.83333333333333 15.999 > 25 31 O 0.13261599248556 0.00000000000000 0.00000000000000 15.999 > 31 32 O 0.63261599248556 0.00000000000000 0.00000000000000 15.999 > 31 33 O 0.13261599248556 0.00000000000000 0.33333333333333 15.999 > 31 34 O 0.63261599248556 0.00000000000000 0.33333333333333 15.999 > 31 35 O 0.13261599248556 0.00000000000000 0.66666666666667 15.999 > 31 36 O 0.63261599248556 0.00000000000000 0.66666666666667 15.999 > 31 37 O 0.13261599248556 0.00000000000000 0.16666666666667 15.999 > 37 38 O 0.63261599248556 0.00000000000000 0.16666666666667 15.999 > 37 39 O 0.13261599248556 0.00000000000000 0.50000000000000 15.999 > 37 40 O 0.63261599248556 0.00000000000000 0.50000000000000 15.999 > 37 41 O 0.13261599248556 0.00000000000000 0.83333333333333 15.999 > 37 42 O 0.63261599248556 0.00000000000000 0.83333333333333 15.999 > 37 43 O 0.36738400751444 0.00000000000000 0.00000000000000 15.999 > 43 44 O 0.86738400751444 0.00000000000000 0.00000000000000 15.999 > 43 45 O 0.36738400751444 0.00000000000000 0.33333333333333 15.999 > 43 46 O 0.86738400751444 0.00000000000000 0.33333333333333 15.999 > 43 47 O 0.36738400751444 0.00000000000000 0.66666666666667 15.999 > 43 48 O 0.86738400751444 0.00000000000000 0.66666666666667 15.999 > 43 49 O 0.11738400751444 0.50000000000000 0.16666666666667 15.999 > 25 50 O 0.61738400751444 0.50000000000000 0.16666666666667 15.999 > 25 51 O 0.11738400751444 0.50000000000000 0.50000000000000 15.999 > 25 52 O 0.61738400751444 0.50000000000000 0.50000000000000 15.999 > 25 53 O 0.11738400751444 0.50000000000000 0.83333333333333 15.999 > 25 54 O 0.61738400751444 0.50000000000000 0.83333333333333 15.999 > 25 55 O 0.38261599248556 0.50000000000000 0.00000000000000 15.999 > 31 56 O 0.88261599248556 0.50000000000000 0.00000000000000 15.999 > 31 57 O 0.38261599248556 0.50000000000000 0.33333333333333 15.999 > 31 58 O 0.88261599248556 0.50000000000000 0.33333333333333 15.999 > 31 59 O 0.38261599248556 0.50000000000000 0.66666666666667 15.999 > 31 60 O 0.88261599248556 0.50000000000000 0.66666666666667 15.999 > 31 61 O 0.38261599248556 0.50000000000000 0.16666666666667 15.999 > 37 62 O 0.88261599248556 0.50000000000000 0.16666666666667 15.999 > 37 63 O 0.38261599248556 0.50000000000000 0.50000000000000 15.999 > 37 64 O 0.88261599248556 0.50000000000000 0.50000000000000 15.999 > 37 65 O 0.38261599248556 0.50000000000000 0.83333333333333 15.999 > 37 66 O 0.88261599248556 0.50000000000000 0.83333333333333 15.999 > 37 67 O 0.11738400751444 0.50000000000000 0.00000000000000 15.999 > 43 68 O 0.61738400751444 0.50000000000000 0.00000000000000 15.999 > 43 69 O 0.11738400751444 0.50000000000000 0.33333333333333 15.999 > 43 70 O 0.61738400751444 0.50000000000000 0.33333333333333 15.999 > 43 71 O 0.11738400751444 0.50000000000000 0.66666666666667 15.999 > 43 72 O 0.61738400751444 0.50000000000000 0.66666666666667 15.999 > 43 73 Sr 0.00000000000000 0.10367617564164 0.25000000000000 87.620 > 73 74 Sr 0.50000000000000 0.10367617564164 0.25000000000000 87.620 > 73 75 Sr 0.00000000000000 0.10367617564164 0.58333333333333 87.620 > 73 76 Sr 0.50000000000000 0.10367617564164 0.58333333333333 87.620 > 73 77 Sr 0.00000000000000 0.10367617564164 0.91666666666667 87.620 > 73 78 Sr 0.50000000000000 0.10367617564164 0.91666666666667 87.620 > 73 79 Sr 0.25000000000000 0.39632382435836 0.08333333333333 87.620 > 79 80 Sr 0.75000000000000 0.39632382435836 0.08333333333333 87.620 > 79 81 Sr 0.25000000000000 0.39632382435836 0.41666666666667 87.620 > 79 82 Sr 0.75000000000000 0.39632382435836 0.41666666666667 87.620 > 79 83 Sr 0.25000000000000 0.39632382435836 0.75000000000000 87.620 > 79 84 Sr 0.75000000000000 0.39632382435836 0.75000000000000 87.620 > 79 85 Sr 0.25000000000000 0.60367617564164 0.25000000000000 87.620 > 73 86 Sr 0.75000000000000 0.60367617564164 0.25000000000000 87.620 > 73 87 Sr 0.25000000000000 0.60367617564164 0.58333333333333 87.620 > 73 88 Sr 0.75000000000000 0.60367617564164 0.58333333333333 87.620 > 73 89 Sr 0.25000000000000 0.60367617564164 0.91666666666667 87.620 > 73 90 Sr 0.75000000000000 0.60367617564164 0.91666666666667 87.620 > 73 91 Sr 0.00000000000000 0.89632382435836 0.08333333333333 87.620 > 79 92 Sr 0.50000000000000 0.89632382435836 0.08333333333333 87.620 > 79 93 Sr 0.00000000000000 0.89632382435836 0.41666666666667 87.620 > 79 94 Sr 0.50000000000000 0.89632382435836 0.41666666666667 87.620 > 79 95 Sr 0.00000000000000 0.89632382435836 0.75000000000000 87.620 > 79 96 Sr 0.50000000000000 0.89632382435836 0.75000000000000 87.620 > 79 97 Br 0.25000000000000 0.25518161626457 0.25000000000000 79.904 > 97 98 Br 0.75000000000000 0.25518161626457 0.25000000000000 79.904 > 97 99 Br 0.25000000000000 0.25518161626457 0.58333333333333 79.904 > 97 100 Br 0.75000000000000 0.25518161626457 0.58333333333333 79.904 > 97 101 Br 0.25000000000000 0.25518161626457 0.91666666666667 79.904 > 97 102 Br 0.75000000000000 0.25518161626457 0.91666666666667 79.904 > 97 103 Br 0.00000000000000 0.24481838373543 0.08333333333333 79.904 > 103 104 Br 0.50000000000000 0.24481838373543 0.08333333333333 79.904 > 103 105 Br 0.00000000000000 0.24481838373543 0.41666666666667 79.904 > 103 106 Br 0.50000000000000 0.24481838373543 0.41666666666667 79.904 > 103 107 Br 0.00000000000000 0.24481838373543 0.75000000000000 79.904 > 103 108 Br 0.50000000000000 0.24481838373543 0.75000000000000 79.904 > 103 109 Br 0.00000000000000 0.75518161626457 0.25000000000000 79.904 > 97 110 Br 0.50000000000000 0.75518161626457 0.25000000000000 79.904 > 97 111 Br 0.00000000000000 0.75518161626457 0.58333333333333 79.904 > 97 112 Br 0.50000000000000 0.75518161626457 0.58333333333333 79.904 > 97 113 Br 0.00000000000000 0.75518161626457 0.91666666666667 79.904 > 97 114 Br 0.50000000000000 0.75518161626457 0.91666666666667 79.904 > 97 115 Br 0.25000000000000 0.74481838373543 0.08333333333333 79.904 > 103 116 Br 0.75000000000000 0.74481838373543 0.08333333333333 79.904 > 103 117 Br 0.25000000000000 0.74481838373543 0.41666666666667 79.904 > 103 118 Br 0.75000000000000 0.74481838373543 0.41666666666667 79.904 > 103 119 Br 0.25000000000000 0.74481838373543 0.75000000000000 79.904 > 103 120 Br 0.75000000000000 0.74481838373543 0.75000000000000 79.904 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4911044 0.0000000 0.0000000 0.0000000 4.2560152 0.0000000 0.0000000 0.0000000 4.9816368 -------------------------- Born effective charges -------------------------- 1 Bi 3.0811767 0.0000000 0.0000000 0.0000000 2.7298068 0.0000000 0.0000000 0.0000000 4.9804351 2 Bi 3.0811767 0.0000000 0.0000000 0.0000000 2.7298068 0.0000000 0.0000000 0.0000000 4.9804351 3 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 0.3808419 0.0000000 1.0236778 -2.9784623 4 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 -0.3808419 0.0000000 -1.0236778 -2.9784623 5 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 0.3808419 0.0000000 1.0236778 -2.9784623 6 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 -0.3808419 0.0000000 -1.0236778 -2.9784623 7 Sr 3.1964718 0.0000000 0.0000000 0.0000000 2.4264305 0.0000000 0.0000000 0.0000000 2.5296170 8 Sr 3.1964718 0.0000000 0.0000000 0.0000000 2.4264305 0.0000000 0.0000000 0.0000000 2.5296170 9 Br -1.5441010 0.0000000 0.0000000 0.0000000 -1.4061304 0.0000000 0.0000000 0.0000000 -1.5531275 10 Br -1.5441010 0.0000000 0.0000000 0.0000000 -1.4061304 0.0000000 0.0000000 0.0000000 -1.5531275 ---------------------------------------------------------------------------- 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[ 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] Computing fc3[ 97, 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 10:52:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:52:10]------------------------- 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 2.883698770000000 -6.348617109999998 0.000000000000000 b 2.883698770000000 6.348617109999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.660159240000000 Atomic positions (fractional): 1 Bi 0.41926403026482 0.58073596973519 0.25000000000000 208.980 2 Bi 0.58073596973519 0.41926403026482 0.75000000000000 208.980 3 O 0.73476801502889 0.73476801502889 0.50000000000000 15.999 4 O 0.26523198497111 0.26523198497111 0.00000000000000 15.999 5 O 0.26523198497111 0.26523198497111 0.50000000000000 15.999 6 O 0.73476801502889 0.73476801502889 0.00000000000000 15.999 7 Sr 0.89632382435836 0.10367617564164 0.75000000000000 87.620 8 Sr 0.10367617564164 0.89632382435836 0.25000000000000 87.620 9 Br 0.24481838373543 0.75518161626457 0.75000000000000 79.904 10 Br 0.75518161626457 0.24481838373543 0.25000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.534795080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.697234219999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.980477720000000 Atomic positions (fractional): 1 Bi 0.25000000000000 0.08073596973519 0.08333333333333 208.980 > 1 2 Bi 0.75000000000000 0.08073596973519 0.08333333333333 208.980 > 1 3 Bi 0.25000000000000 0.08073596973519 0.41666666666667 208.980 > 1 4 Bi 0.75000000000000 0.08073596973519 0.41666666666667 208.980 > 1 5 Bi 0.25000000000000 0.08073596973519 0.75000000000000 208.980 > 1 6 Bi 0.75000000000000 0.08073596973519 0.75000000000000 208.980 > 1 7 Bi 0.00000000000000 0.41926403026482 0.25000000000000 208.980 > 7 8 Bi 0.50000000000000 0.41926403026482 0.25000000000000 208.980 > 7 9 Bi 0.00000000000000 0.41926403026482 0.58333333333333 208.980 > 7 10 Bi 0.50000000000000 0.41926403026482 0.58333333333333 208.980 > 7 11 Bi 0.00000000000000 0.41926403026482 0.91666666666667 208.980 > 7 12 Bi 0.50000000000000 0.41926403026482 0.91666666666667 208.980 > 7 13 Bi 0.00000000000000 0.58073596973519 0.08333333333333 208.980 > 1 14 Bi 0.50000000000000 0.58073596973519 0.08333333333333 208.980 > 1 15 Bi 0.00000000000000 0.58073596973519 0.41666666666667 208.980 > 1 16 Bi 0.50000000000000 0.58073596973519 0.41666666666667 208.980 > 1 17 Bi 0.00000000000000 0.58073596973519 0.75000000000000 208.980 > 1 18 Bi 0.50000000000000 0.58073596973519 0.75000000000000 208.980 > 1 19 Bi 0.25000000000000 0.91926403026481 0.25000000000000 208.980 > 7 20 Bi 0.75000000000000 0.91926403026481 0.25000000000000 208.980 > 7 21 Bi 0.25000000000000 0.91926403026481 0.58333333333333 208.980 > 7 22 Bi 0.75000000000000 0.91926403026481 0.58333333333333 208.980 > 7 23 Bi 0.25000000000000 0.91926403026481 0.91666666666667 208.980 > 7 24 Bi 0.75000000000000 0.91926403026481 0.91666666666667 208.980 > 7 25 O 0.36738400751444 0.00000000000000 0.16666666666667 15.999 > 25 26 O 0.86738400751444 0.00000000000000 0.16666666666667 15.999 > 25 27 O 0.36738400751444 0.00000000000000 0.50000000000000 15.999 > 25 28 O 0.86738400751444 0.00000000000000 0.50000000000000 15.999 > 25 29 O 0.36738400751444 0.00000000000000 0.83333333333333 15.999 > 25 30 O 0.86738400751444 0.00000000000000 0.83333333333333 15.999 > 25 31 O 0.13261599248556 0.00000000000000 0.00000000000000 15.999 > 31 32 O 0.63261599248556 0.00000000000000 0.00000000000000 15.999 > 31 33 O 0.13261599248556 0.00000000000000 0.33333333333333 15.999 > 31 34 O 0.63261599248556 0.00000000000000 0.33333333333333 15.999 > 31 35 O 0.13261599248556 0.00000000000000 0.66666666666667 15.999 > 31 36 O 0.63261599248556 0.00000000000000 0.66666666666667 15.999 > 31 37 O 0.13261599248556 0.00000000000000 0.16666666666667 15.999 > 37 38 O 0.63261599248556 0.00000000000000 0.16666666666667 15.999 > 37 39 O 0.13261599248556 0.00000000000000 0.50000000000000 15.999 > 37 40 O 0.63261599248556 0.00000000000000 0.50000000000000 15.999 > 37 41 O 0.13261599248556 0.00000000000000 0.83333333333333 15.999 > 37 42 O 0.63261599248556 0.00000000000000 0.83333333333333 15.999 > 37 43 O 0.36738400751444 0.00000000000000 0.00000000000000 15.999 > 43 44 O 0.86738400751444 0.00000000000000 0.00000000000000 15.999 > 43 45 O 0.36738400751444 0.00000000000000 0.33333333333333 15.999 > 43 46 O 0.86738400751444 0.00000000000000 0.33333333333333 15.999 > 43 47 O 0.36738400751444 0.00000000000000 0.66666666666667 15.999 > 43 48 O 0.86738400751444 0.00000000000000 0.66666666666667 15.999 > 43 49 O 0.11738400751444 0.50000000000000 0.16666666666667 15.999 > 25 50 O 0.61738400751444 0.50000000000000 0.16666666666667 15.999 > 25 51 O 0.11738400751444 0.50000000000000 0.50000000000000 15.999 > 25 52 O 0.61738400751444 0.50000000000000 0.50000000000000 15.999 > 25 53 O 0.11738400751444 0.50000000000000 0.83333333333333 15.999 > 25 54 O 0.61738400751444 0.50000000000000 0.83333333333333 15.999 > 25 55 O 0.38261599248556 0.50000000000000 0.00000000000000 15.999 > 31 56 O 0.88261599248556 0.50000000000000 0.00000000000000 15.999 > 31 57 O 0.38261599248556 0.50000000000000 0.33333333333333 15.999 > 31 58 O 0.88261599248556 0.50000000000000 0.33333333333333 15.999 > 31 59 O 0.38261599248556 0.50000000000000 0.66666666666667 15.999 > 31 60 O 0.88261599248556 0.50000000000000 0.66666666666667 15.999 > 31 61 O 0.38261599248556 0.50000000000000 0.16666666666667 15.999 > 37 62 O 0.88261599248556 0.50000000000000 0.16666666666667 15.999 > 37 63 O 0.38261599248556 0.50000000000000 0.50000000000000 15.999 > 37 64 O 0.88261599248556 0.50000000000000 0.50000000000000 15.999 > 37 65 O 0.38261599248556 0.50000000000000 0.83333333333333 15.999 > 37 66 O 0.88261599248556 0.50000000000000 0.83333333333333 15.999 > 37 67 O 0.11738400751444 0.50000000000000 0.00000000000000 15.999 > 43 68 O 0.61738400751444 0.50000000000000 0.00000000000000 15.999 > 43 69 O 0.11738400751444 0.50000000000000 0.33333333333333 15.999 > 43 70 O 0.61738400751444 0.50000000000000 0.33333333333333 15.999 > 43 71 O 0.11738400751444 0.50000000000000 0.66666666666667 15.999 > 43 72 O 0.61738400751444 0.50000000000000 0.66666666666667 15.999 > 43 73 Sr 0.00000000000000 0.10367617564164 0.25000000000000 87.620 > 73 74 Sr 0.50000000000000 0.10367617564164 0.25000000000000 87.620 > 73 75 Sr 0.00000000000000 0.10367617564164 0.58333333333333 87.620 > 73 76 Sr 0.50000000000000 0.10367617564164 0.58333333333333 87.620 > 73 77 Sr 0.00000000000000 0.10367617564164 0.91666666666667 87.620 > 73 78 Sr 0.50000000000000 0.10367617564164 0.91666666666667 87.620 > 73 79 Sr 0.25000000000000 0.39632382435836 0.08333333333333 87.620 > 79 80 Sr 0.75000000000000 0.39632382435836 0.08333333333333 87.620 > 79 81 Sr 0.25000000000000 0.39632382435836 0.41666666666667 87.620 > 79 82 Sr 0.75000000000000 0.39632382435836 0.41666666666667 87.620 > 79 83 Sr 0.25000000000000 0.39632382435836 0.75000000000000 87.620 > 79 84 Sr 0.75000000000000 0.39632382435836 0.75000000000000 87.620 > 79 85 Sr 0.25000000000000 0.60367617564164 0.25000000000000 87.620 > 73 86 Sr 0.75000000000000 0.60367617564164 0.25000000000000 87.620 > 73 87 Sr 0.25000000000000 0.60367617564164 0.58333333333333 87.620 > 73 88 Sr 0.75000000000000 0.60367617564164 0.58333333333333 87.620 > 73 89 Sr 0.25000000000000 0.60367617564164 0.91666666666667 87.620 > 73 90 Sr 0.75000000000000 0.60367617564164 0.91666666666667 87.620 > 73 91 Sr 0.00000000000000 0.89632382435836 0.08333333333333 87.620 > 79 92 Sr 0.50000000000000 0.89632382435836 0.08333333333333 87.620 > 79 93 Sr 0.00000000000000 0.89632382435836 0.41666666666667 87.620 > 79 94 Sr 0.50000000000000 0.89632382435836 0.41666666666667 87.620 > 79 95 Sr 0.00000000000000 0.89632382435836 0.75000000000000 87.620 > 79 96 Sr 0.50000000000000 0.89632382435836 0.75000000000000 87.620 > 79 97 Br 0.25000000000000 0.25518161626457 0.25000000000000 79.904 > 97 98 Br 0.75000000000000 0.25518161626457 0.25000000000000 79.904 > 97 99 Br 0.25000000000000 0.25518161626457 0.58333333333333 79.904 > 97 100 Br 0.75000000000000 0.25518161626457 0.58333333333333 79.904 > 97 101 Br 0.25000000000000 0.25518161626457 0.91666666666667 79.904 > 97 102 Br 0.75000000000000 0.25518161626457 0.91666666666667 79.904 > 97 103 Br 0.00000000000000 0.24481838373543 0.08333333333333 79.904 > 103 104 Br 0.50000000000000 0.24481838373543 0.08333333333333 79.904 > 103 105 Br 0.00000000000000 0.24481838373543 0.41666666666667 79.904 > 103 106 Br 0.50000000000000 0.24481838373543 0.41666666666667 79.904 > 103 107 Br 0.00000000000000 0.24481838373543 0.75000000000000 79.904 > 103 108 Br 0.50000000000000 0.24481838373543 0.75000000000000 79.904 > 103 109 Br 0.00000000000000 0.75518161626457 0.25000000000000 79.904 > 97 110 Br 0.50000000000000 0.75518161626457 0.25000000000000 79.904 > 97 111 Br 0.00000000000000 0.75518161626457 0.58333333333333 79.904 > 97 112 Br 0.50000000000000 0.75518161626457 0.58333333333333 79.904 > 97 113 Br 0.00000000000000 0.75518161626457 0.91666666666667 79.904 > 97 114 Br 0.50000000000000 0.75518161626457 0.91666666666667 79.904 > 97 115 Br 0.25000000000000 0.74481838373543 0.08333333333333 79.904 > 103 116 Br 0.75000000000000 0.74481838373543 0.08333333333333 79.904 > 103 117 Br 0.25000000000000 0.74481838373543 0.41666666666667 79.904 > 103 118 Br 0.75000000000000 0.74481838373543 0.41666666666667 79.904 > 103 119 Br 0.25000000000000 0.74481838373543 0.75000000000000 79.904 > 103 120 Br 0.75000000000000 0.74481838373543 0.75000000000000 79.904 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4911044 0.0000000 0.0000000 0.0000000 4.2560152 0.0000000 0.0000000 0.0000000 4.9816368 -------------------------- Born effective charges -------------------------- 1 Bi 3.0811767 0.0000000 0.0000000 0.0000000 2.7298068 0.0000000 0.0000000 0.0000000 4.9804351 2 Bi 3.0811767 0.0000000 0.0000000 0.0000000 2.7298068 0.0000000 0.0000000 0.0000000 4.9804351 3 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 0.3808419 0.0000000 1.0236778 -2.9784623 4 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 -0.3808419 0.0000000 -1.0236778 -2.9784623 5 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 0.3808419 0.0000000 1.0236778 -2.9784623 6 O -2.3667737 0.0000000 0.0000000 0.0000000 -1.8750535 -0.3808419 0.0000000 -1.0236778 -2.9784623 7 Sr 3.1964718 0.0000000 0.0000000 0.0000000 2.4264305 0.0000000 0.0000000 0.0000000 2.5296170 8 Sr 3.1964718 0.0000000 0.0000000 0.0000000 2.4264305 0.0000000 0.0000000 0.0000000 2.5296170 9 Br -1.5441010 0.0000000 0.0000000 0.0000000 -1.4061304 0.0000000 0.0000000 0.0000000 -1.5531275 10 Br -1.5441010 0.0000000 0.0000000 0.0000000 -1.4061304 0.0000000 0.0000000 0.0000000 -1.5531275 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 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: 0.70, Number of G-points: 291, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/155) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 155 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 1.825 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.181 ( 0.000 0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 7.816 ( 0.000 0.000 0.000) 0.000 8.457 ( 0.000 0.000 0.000) 0.000 10.051 ( 0.000 0.000 0.000) 0.000 10.307 ( 0.000 0.000 0.000) 0.000 11.509 ( 0.000 0.000 0.000) 0.000 11.995 ( 0.000 0.000 0.000) 0.000 12.279 ( 0.000 0.000 0.000) 0.000 13.645 ( 0.000 0.000 0.000) 0.000 14.443 ( 0.000 0.000 0.000) 0.000 16.031 ( 0.000 0.000 0.000) 0.000 16.621 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/155) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 10.823 -12.558 0.000) 16.578 0.347 ( 17.144 -5.919 0.000) 18.137 0.674 ( 35.359 -3.949 0.000) 35.579 2.096 ( 1.316 0.739 0.000) 1.509 2.183 ( 7.852 17.368 0.000) 19.061 2.260 ( 4.584 5.409 0.000) 7.090 2.296 ( -3.391 -0.468 0.000) 3.423 2.526 ( -0.840 -0.188 0.000) 0.861 2.582 ( -1.241 -0.026 0.000) 1.241 2.595 ( -10.205 -18.573 0.000) 21.192 2.907 ( -8.068 0.524 0.000) 8.085 3.504 ( -5.441 -3.693 0.000) 6.576 3.618 ( 6.125 -0.123 0.000) 6.126 3.690 ( 0.307 1.330 0.000) 1.365 3.851 ( 1.221 -6.269 0.000) 6.387 5.147 ( -3.109 1.611 0.000) 3.501 5.428 ( -4.261 -0.168 0.000) 4.264 5.533 ( 3.382 11.486 0.000) 11.973 6.902 ( 4.408 0.059 0.000) 4.409 7.812 ( -0.391 0.024 0.000) 0.392 8.561 ( 11.654 -0.392 0.000) 11.661 10.021 ( -3.458 -0.158 0.000) 3.461 10.429 ( 13.675 -0.015 0.000) 13.675 11.909 ( -3.536 2.608 0.000) 4.394 12.298 ( 2.159 0.054 0.000) 2.160 13.695 ( 5.841 0.692 0.000) 5.882 14.195 ( 31.800 64.252 0.000) 71.691 14.395 ( -5.441 -0.038 0.000) 5.441 15.999 ( -4.101 -0.920 0.000) 4.203 16.765 ( -17.328 -30.650 0.000) 35.209 ======================= Grid point 2 (3/155) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 10.744 -10.857 0.000) 15.275 0.686 ( 16.889 -5.070 0.000) 17.634 1.261 ( 28.501 -3.124 0.000) 28.672 2.120 ( 2.242 1.073 0.000) 2.486 2.165 ( -1.793 4.016 0.000) 4.398 2.224 ( -3.619 -0.007 0.000) 3.619 2.315 ( 6.119 5.019 0.000) 7.914 2.501 ( -1.709 0.679 0.000) 1.839 2.548 ( -2.839 0.243 0.000) 2.850 2.555 ( -3.694 -2.397 0.000) 4.404 2.709 ( -13.407 0.744 0.000) 13.428 3.429 ( -4.967 -1.995 0.000) 5.352 3.710 ( 0.224 -4.368 0.000) 4.374 3.771 ( 11.121 -0.175 0.000) 11.122 3.925 ( 4.039 -0.889 0.000) 4.135 5.055 ( -5.309 2.549 0.000) 5.890 5.321 ( -8.158 -0.275 0.000) 8.163 5.491 ( -0.611 4.900 0.000) 4.938 7.004 ( 7.030 0.099 0.000) 7.031 7.802 ( -0.807 0.048 0.000) 0.808 8.850 ( 20.515 -0.589 0.000) 20.524 9.942 ( -5.478 -0.250 0.000) 5.484 10.759 ( 23.471 -0.016 0.000) 23.471 11.780 ( -13.625 -7.143 0.000) 15.384 12.347 ( 3.305 0.075 0.000) 3.306 13.824 ( 9.062 0.346 0.000) 9.068 14.257 ( -10.421 -0.068 0.000) 10.421 14.273 ( 23.320 36.918 0.000) 43.667 15.904 ( -8.069 -1.870 0.000) 8.283 16.682 ( -11.626 -12.562 0.000) 17.116 ======================= Grid point 3 (4/155) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 10.717 -8.480 0.000) 13.666 1.012 ( 16.770 -3.877 0.000) 17.212 1.697 ( 19.339 -2.013 0.000) 19.443 2.028 ( -10.097 1.106 0.000) 10.157 2.144 ( 0.006 0.560 0.000) 0.561 2.204 ( 0.213 0.014 0.000) 0.214 2.353 ( -0.893 0.300 0.000) 0.942 2.419 ( -11.706 2.826 0.000) 12.042 2.474 ( -1.040 0.548 0.000) 1.176 2.522 ( -5.543 -1.104 0.000) 5.652 2.524 ( 3.802 6.789 0.000) 7.781 3.375 ( -2.713 -1.139 0.000) 2.943 3.760 ( 0.452 -6.650 0.000) 6.665 3.994 ( 14.051 -0.144 0.000) 14.052 4.003 ( 4.911 1.085 0.000) 5.030 4.934 ( -5.878 2.544 0.000) 6.405 5.154 ( -11.160 -0.286 0.000) 11.163 5.442 ( -1.663 2.243 0.000) 2.792 7.129 ( 7.110 0.102 0.000) 7.111 7.784 ( -1.147 0.062 0.000) 1.149 9.254 ( 24.683 -0.410 0.000) 24.686 9.847 ( -5.382 -0.245 0.000) 5.387 11.203 ( 26.394 -0.000 0.000) 26.394 11.551 ( -19.503 -8.477 0.000) 21.265 12.404 ( 3.107 0.062 0.000) 3.108 13.983 ( 8.614 -0.238 0.000) 8.618 14.045 ( -13.660 -0.080 0.000) 13.660 14.425 ( 22.161 25.151 0.000) 33.522 15.753 ( -11.207 -2.863 0.000) 11.567 16.570 ( -9.151 -5.714 0.000) 10.788 ======================= Grid point 4 (5/155) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 9.486 -5.536 0.000) 10.983 1.328 ( 16.559 -2.608 0.000) 16.763 1.818 ( -9.589 2.192 0.000) 9.836 1.988 ( 10.982 -1.875 0.000) 11.141 2.007 ( -15.014 0.591 0.000) 15.026 2.215 ( 0.533 -0.662 0.000) 0.850 2.291 ( -5.013 0.319 0.000) 5.023 2.305 ( 1.786 2.468 0.000) 3.047 2.435 ( -2.013 0.788 0.000) 2.162 2.449 ( -4.406 -1.076 0.000) 4.535 2.581 ( 5.989 5.033 0.000) 7.823 3.347 ( -1.471 -0.635 0.000) 1.602 3.823 ( 1.188 -4.638 0.000) 4.788 4.069 ( 3.355 1.039 0.000) 3.512 4.240 ( 13.356 -0.057 0.000) 13.357 4.827 ( -4.135 1.624 0.000) 4.443 4.952 ( -11.606 -0.200 0.000) 11.608 5.404 ( -1.214 0.801 0.000) 1.454 7.234 ( 4.605 0.064 0.000) 4.606 7.764 ( -1.016 0.046 0.000) 1.017 9.667 ( 20.842 0.123 0.000) 20.843 9.771 ( -3.299 -0.151 0.000) 3.303 11.266 ( -18.118 -5.550 0.000) 18.949 11.617 ( 19.366 0.012 0.000) 19.366 12.448 ( 1.835 0.032 0.000) 1.835 13.814 ( -11.643 -0.060 0.000) 11.643 14.109 ( 5.270 -0.225 0.000) 5.275 14.620 ( 16.972 14.127 0.000) 22.082 15.578 ( -10.766 -3.198 0.000) 11.231 16.471 ( -5.438 -2.139 0.000) 5.843 ======================= Grid point 5 (6/155) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 0.000 -0.000 0.000) 0.000 1.562 ( 0.000 -0.000 0.000) 0.000 1.699 ( 0.000 -0.000 0.000) 0.000 1.784 ( -0.000 -0.000 0.000) 0.000 2.130 ( 0.000 -0.000 0.000) 0.000 2.206 ( 0.000 -0.000 0.000) 0.000 2.226 ( 0.000 -0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.401 ( -0.000 -0.000 0.000) 0.000 2.412 ( 0.000 -0.000 0.000) 0.000 2.616 ( 0.000 -0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 -0.000 0.000) 0.000 4.095 ( 0.000 -0.000 0.000) 0.000 4.387 ( 0.000 -0.000 0.000) 0.000 4.782 ( 0.000 -0.000 0.000) 0.000 4.822 ( 0.000 -0.000 0.000) 0.000 5.390 ( 0.000 -0.000 0.000) 0.000 7.276 ( 0.000 -0.000 0.000) 0.000 7.753 ( 0.000 -0.000 0.000) 0.000 9.742 ( 0.000 -0.000 0.000) 0.000 9.874 ( 0.000 -0.000 0.000) 0.000 11.104 ( 0.000 -0.000 0.000) 0.000 11.799 ( -0.000 -0.000 0.000) 0.000 12.464 ( 0.000 -0.000 0.000) 0.000 13.701 ( 0.000 -0.000 0.000) 0.000 14.157 ( 0.000 -0.000 0.000) 0.000 14.728 ( -0.000 -0.000 0.000) 0.000 15.483 ( 0.000 0.000 0.000) 0.000 16.430 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 12 (7/155) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 14.093 0.000 0.000) 14.093 0.643 ( 18.437 0.000 0.000) 18.437 1.236 ( 29.618 0.000 0.000) 29.618 2.129 ( 2.014 0.000 0.000) 2.014 2.198 ( -7.276 -0.000 0.000) 7.276 2.213 ( -1.066 -0.000 0.000) 1.066 2.392 ( -1.501 -0.000 0.000) 1.501 2.508 ( 6.692 0.000 0.000) 6.692 2.511 ( -1.452 -0.000 0.000) 1.452 2.550 ( -2.509 -0.000 0.000) 2.509 2.715 ( -13.694 -0.000 0.000) 13.694 3.409 ( -3.736 -0.000 0.000) 3.736 3.670 ( -1.537 -0.000 0.000) 1.537 3.770 ( 11.152 0.000 0.000) 11.152 3.918 ( 5.785 0.000 0.000) 5.785 5.076 ( -5.570 -0.000 0.000) 5.570 5.319 ( -8.131 -0.000 0.000) 8.131 5.538 ( -3.366 -0.000 0.000) 3.366 7.005 ( 7.021 0.000 0.000) 7.021 7.802 ( -0.806 -0.000 0.000) 0.806 8.844 ( 20.543 0.000 0.000) 20.543 9.940 ( -5.449 -0.000 0.000) 5.449 10.759 ( 23.478 0.000 0.000) 23.478 11.719 ( -14.349 -0.000 0.000) 14.349 12.348 ( 3.291 0.000 0.000) 3.291 13.826 ( 8.671 0.000 0.000) 8.671 14.257 ( -10.418 -0.000 0.000) 10.418 14.632 ( 8.090 0.000 0.000) 8.090 15.891 ( -7.965 -0.000 0.000) 7.965 16.542 ( -4.055 -0.000 0.000) 4.055 ======================= Grid point 13 (8/155) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 13.876 -3.355 0.000) 14.276 0.968 ( 18.197 -1.499 0.000) 18.258 1.675 ( 20.492 -0.727 0.000) 20.505 2.042 ( -10.168 0.576 0.000) 10.184 2.150 ( -0.741 0.210 0.000) 0.770 2.199 ( -0.700 -0.388 0.000) 0.800 2.355 ( -2.556 0.040 0.000) 2.556 2.458 ( -11.896 1.948 0.000) 12.054 2.478 ( -2.124 0.110 0.000) 2.127 2.502 ( -5.008 -1.312 0.000) 5.177 2.612 ( 5.962 3.343 0.000) 6.835 3.368 ( -1.210 0.022 0.000) 1.210 3.670 ( 0.225 -3.683 0.000) 3.690 3.992 ( 14.116 -0.055 0.000) 14.116 4.015 ( 5.357 0.403 0.000) 5.372 4.964 ( -6.489 1.026 0.000) 6.570 5.151 ( -11.092 -0.109 0.000) 11.092 5.471 ( -3.308 1.127 0.000) 3.495 7.131 ( 7.083 0.039 0.000) 7.083 7.785 ( -1.155 0.024 0.000) 1.156 9.247 ( 24.874 -0.321 0.000) 24.876 9.844 ( -5.311 -0.094 0.000) 5.312 11.203 ( 26.406 -0.000 0.000) 26.406 11.455 ( -17.300 -3.288 0.000) 17.610 12.405 ( 3.083 0.024 0.000) 3.083 13.980 ( 8.521 -0.107 0.000) 8.522 14.044 ( -13.647 -0.030 0.000) 13.647 14.735 ( 10.539 11.642 0.000) 15.704 15.727 ( -10.794 -0.518 0.000) 10.807 16.484 ( -5.076 -3.939 0.000) 6.425 ======================= Grid point 14 (9/155) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 12.608 -3.364 0.000) 13.049 1.294 ( 17.731 -1.607 0.000) 17.804 1.849 ( -9.971 1.617 0.000) 10.101 1.966 ( 12.274 -0.928 0.000) 12.309 2.015 ( -14.203 0.421 0.000) 14.209 2.199 ( 0.074 -1.107 0.000) 1.109 2.294 ( -4.557 0.067 0.000) 4.557 2.340 ( 0.612 1.934 0.000) 2.028 2.431 ( -4.593 -1.162 0.000) 4.737 2.440 ( -2.092 0.084 0.000) 2.094 2.655 ( 2.005 3.704 0.000) 4.212 3.356 ( 0.423 1.577 0.000) 1.633 3.734 ( 2.399 -5.625 0.000) 6.115 4.089 ( 3.555 1.126 0.000) 3.729 4.240 ( 13.434 -0.034 0.000) 13.434 4.850 ( -5.128 1.177 0.000) 5.261 4.949 ( -11.488 -0.123 0.000) 11.489 5.416 ( -2.112 0.612 0.000) 2.199 7.235 ( 4.558 0.039 0.000) 4.558 7.764 ( -1.045 0.028 0.000) 1.045 9.664 ( 20.878 -0.301 0.000) 20.880 9.769 ( -3.189 -0.094 0.000) 3.190 11.195 ( -14.070 -3.194 0.000) 14.428 11.617 ( 19.366 0.007 0.000) 19.366 12.448 ( 1.809 0.021 0.000) 1.809 13.814 ( -11.608 -0.037 0.000) 11.608 14.105 ( 5.413 -0.150 0.000) 5.416 14.802 ( 4.630 8.176 0.000) 9.396 15.555 ( -7.751 0.087 0.000) 7.751 16.432 ( -3.288 -2.380 0.000) 4.059 ======================= Grid point 15 (10/155) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 5.828 -0.523 0.000) 5.851 1.559 ( 4.727 -0.325 0.000) 4.738 1.709 ( -2.532 1.147 0.000) 2.780 1.788 ( -3.127 0.414 0.000) 3.155 2.128 ( 3.762 -0.433 0.000) 3.787 2.205 ( -3.756 -0.160 0.000) 3.759 2.217 ( 1.088 -0.844 0.000) 1.377 2.331 ( -3.645 -0.274 0.000) 3.655 2.402 ( 2.505 0.162 0.000) 2.510 2.410 ( -1.203 -0.189 0.000) 1.218 2.620 ( -4.013 0.439 0.000) 4.037 3.358 ( 1.752 2.602 0.000) 3.137 3.816 ( 1.897 -4.235 0.000) 4.640 4.112 ( 0.205 1.661 0.000) 1.674 4.387 ( 0.013 0.003 0.000) 0.013 4.785 ( -1.311 0.340 0.000) 1.355 4.822 ( 0.221 0.001 0.000) 0.221 5.390 ( -0.565 0.030 0.000) 0.566 7.276 ( -0.058 -0.000 0.000) 0.058 7.753 ( -0.044 -0.000 0.000) 0.044 9.742 ( 0.136 -0.001 0.000) 0.136 9.868 ( -0.895 -0.693 0.000) 1.132 11.110 ( 5.729 0.611 0.000) 5.761 11.799 ( -0.018 -0.000 0.000) 0.018 12.464 ( -0.027 0.001 0.000) 0.027 13.701 ( 0.061 -0.000 0.000) 0.061 14.157 ( 0.201 -0.016 0.000) 0.202 14.702 ( -14.257 -2.679 0.000) 14.507 15.517 ( 5.478 3.618 0.000) 6.565 16.424 ( 1.325 -0.657 0.000) 1.479 ======================= Grid point 16 (11/155) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -5.097 5.852 0.000) 7.761 1.371 ( -15.070 2.624 0.000) 15.297 1.786 ( 8.896 -1.619 0.000) 9.042 1.998 ( 16.164 -0.430 0.000) 16.169 2.023 ( -9.413 2.402 0.000) 9.715 2.208 ( -1.482 -1.916 0.000) 2.423 2.266 ( -3.574 -2.358 0.000) 4.282 2.283 ( 5.216 -0.587 0.000) 5.249 2.410 ( 0.192 -2.105 0.000) 2.113 2.464 ( 4.272 0.735 0.000) 4.335 2.519 ( -7.772 -2.341 0.000) 8.116 3.375 ( 2.653 2.827 0.000) 3.877 3.857 ( 0.756 -0.494 0.000) 0.903 4.069 ( -3.658 1.184 0.000) 3.845 4.241 ( -13.262 0.060 0.000) 13.262 4.804 ( 2.915 -1.193 0.000) 3.149 4.955 ( 11.751 0.201 0.000) 11.753 5.392 ( 0.409 -0.627 0.000) 0.749 7.233 ( -4.664 -0.065 0.000) 4.664 7.763 ( 0.980 -0.046 0.000) 0.981 9.660 ( -20.610 -0.724 0.000) 20.623 9.773 ( 3.436 0.149 0.000) 3.439 11.360 ( 22.783 6.008 0.000) 23.562 11.617 ( -19.365 -0.012 0.000) 19.365 12.447 ( -1.867 -0.031 0.000) 1.868 13.815 ( 11.687 0.060 0.000) 11.687 14.112 ( -5.091 0.199 0.000) 5.095 14.391 ( -27.532 -13.900 0.000) 30.842 15.646 ( 11.690 4.816 0.000) 12.643 16.495 ( 6.962 0.956 0.000) 7.027 ======================= Grid point 17 (12/155) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -6.480 10.670 0.000) 12.483 1.083 ( -14.626 4.748 0.000) 15.378 1.735 ( -17.071 2.652 0.000) 17.276 2.011 ( 8.921 -1.081 0.000) 8.986 2.134 ( -1.576 -0.720 0.000) 1.733 2.182 ( -3.418 -3.383 0.000) 4.808 2.347 ( -1.941 -0.336 0.000) 1.970 2.373 ( 13.030 -2.919 0.000) 13.353 2.415 ( -0.422 -5.074 0.000) 5.091 2.473 ( 2.814 -0.723 0.000) 2.905 2.536 ( 5.081 0.660 0.000) 5.124 3.405 ( 3.271 2.524 0.000) 4.131 3.852 ( 0.166 4.387 0.000) 4.390 3.985 ( -5.059 -1.028 0.000) 5.163 3.997 ( -13.948 0.178 0.000) 13.949 4.891 ( 4.999 -2.644 0.000) 5.655 5.159 ( 11.269 0.354 0.000) 11.274 5.409 ( 0.150 -1.828 0.000) 1.834 7.128 ( -7.155 -0.127 0.000) 7.156 7.783 ( 1.133 -0.076 0.000) 1.136 9.257 ( -24.445 -0.089 0.000) 24.445 9.851 ( 5.496 0.303 0.000) 5.505 11.203 ( -26.375 0.000 0.000) 26.375 11.706 ( 22.684 10.667 0.000) 25.067 12.403 ( -3.147 -0.075 0.000) 3.148 13.976 ( -16.626 -6.458 0.000) 17.836 14.024 ( -24.859 -18.642 0.000) 31.072 14.046 ( 13.681 0.098 0.000) 13.681 15.812 ( 11.040 4.271 0.000) 11.837 16.643 ( 11.664 3.294 0.000) 12.120 ======================= Grid point 18 (13/155) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -6.429 14.451 0.000) 15.817 0.789 ( -13.667 7.546 0.000) 15.612 1.330 ( -25.346 5.376 0.000) 25.910 2.062 ( -8.027 -8.302 0.000) 11.548 2.096 ( -2.874 -1.916 0.000) 3.454 2.210 ( 4.343 -0.900 0.000) 4.435 2.293 ( -1.151 0.968 0.000) 1.504 2.484 ( 2.887 -1.475 0.000) 3.242 2.542 ( 3.800 -0.456 0.000) 3.828 2.568 ( 7.541 -0.503 0.000) 7.558 2.694 ( 12.563 -1.146 0.000) 12.616 3.459 ( 5.324 1.826 0.000) 5.628 3.775 ( -11.041 0.280 0.000) 11.045 3.777 ( -4.741 3.479 0.000) 5.880 3.943 ( 0.289 1.232 0.000) 1.266 5.003 ( 4.740 -3.546 0.000) 5.919 5.327 ( 8.228 0.443 0.000) 8.240 5.417 ( -2.229 -3.937 0.000) 4.525 7.002 ( -7.053 -0.161 0.000) 7.055 7.801 ( 0.808 -0.078 0.000) 0.812 8.857 ( -20.660 0.207 0.000) 20.661 9.948 ( 5.555 0.404 0.000) 5.570 10.759 ( -23.451 0.025 0.000) 23.451 11.924 ( 10.668 10.599 0.000) 15.038 12.346 ( -3.343 -0.120 0.000) 3.345 13.654 ( -32.098 -32.268 0.000) 45.514 13.850 ( -9.895 -2.521 0.000) 10.211 14.259 ( 10.430 0.110 0.000) 10.430 15.948 ( 8.042 3.551 0.000) 8.791 16.839 ( 15.475 6.828 0.000) 16.915 ======================= Grid point 19 (14/155) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -11.397 11.368 0.000) 16.097 0.528 ( -10.046 14.451 0.000) 17.600 0.804 ( -25.140 12.634 0.000) 28.135 1.948 ( -13.160 -10.373 0.000) 16.756 2.073 ( -1.538 -2.063 0.000) 2.573 2.245 ( -0.054 -0.186 0.000) 0.194 2.312 ( 2.888 1.438 0.000) 3.226 2.524 ( 1.101 -0.219 0.000) 1.123 2.583 ( 1.331 0.061 0.000) 1.333 2.741 ( 13.336 2.255 0.000) 13.526 2.892 ( 7.984 -1.369 0.000) 8.100 3.553 ( 5.086 1.636 0.000) 5.343 3.621 ( -6.086 0.315 0.000) 6.094 3.672 ( -4.076 -0.728 0.000) 4.141 3.963 ( 5.654 5.677 0.000) 8.012 5.099 ( 2.515 -3.871 0.000) 4.616 5.365 ( -10.138 -6.805 0.000) 12.210 5.433 ( 4.289 0.438 0.000) 4.311 6.900 ( -4.415 -0.155 0.000) 4.418 7.812 ( 0.395 -0.062 0.000) 0.400 8.566 ( -12.127 0.051 0.000) 12.127 10.025 ( 3.490 0.414 0.000) 3.515 10.429 ( -13.666 0.040 0.000) 13.666 11.861 ( -15.732 -2.609 0.000) 15.947 12.297 ( -2.179 -0.140 0.000) 2.183 13.385 ( -28.620 -29.807 0.000) 41.323 13.710 ( -7.211 -0.754 0.000) 7.250 14.397 ( 5.443 0.101 0.000) 5.444 16.030 ( 4.198 2.851 0.000) 5.074 17.078 ( 19.894 9.402 0.000) 22.004 ======================= Grid point 20 (15/155) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 0.000 12.541 0.000) 12.541 0.259 ( 0.000 16.053 0.000) 16.053 0.413 ( 0.000 25.828 0.000) 25.828 1.808 ( -0.000 -2.133 0.000) 2.133 2.075 ( -0.000 -1.565 0.000) 1.565 2.243 ( 0.000 0.114 0.000) 0.114 2.330 ( 0.000 0.824 0.000) 0.824 2.532 ( 0.000 0.140 0.000) 0.140 2.593 ( 0.000 0.091 0.000) 0.091 2.945 ( -0.000 -2.590 0.000) 2.590 2.973 ( -0.000 -1.039 0.000) 1.039 3.538 ( 0.000 0.168 0.000) 0.168 3.565 ( 0.000 0.254 0.000) 0.254 3.698 ( -0.000 -1.322 0.000) 1.322 4.091 ( -0.000 -0.947 0.000) 0.947 5.104 ( -0.000 -0.336 0.000) 0.336 5.188 ( 0.000 0.817 0.000) 0.817 5.467 ( 0.000 0.335 0.000) 0.335 6.862 ( -0.000 -0.116 0.000) 0.116 7.815 ( -0.000 -0.043 0.000) 0.043 8.456 ( -0.000 -0.124 0.000) 0.124 10.054 ( 0.000 0.320 0.000) 0.320 10.307 ( 0.000 0.034 0.000) 0.034 11.510 ( 0.000 0.048 0.000) 0.048 12.278 ( -0.000 -0.114 0.000) 0.114 13.144 ( -0.000 -1.526 0.000) 1.526 13.645 ( -0.000 -0.030 0.000) 0.030 14.443 ( 0.000 0.075 0.000) 0.075 16.047 ( 0.000 2.041 0.000) 2.041 17.320 ( -0.000 -0.874 0.000) 0.874 ======================= Grid point 23 (16/155) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 13.761 0.000 0.000) 13.761 1.281 ( 18.176 0.000 0.000) 18.176 1.863 ( -10.096 -0.000 0.000) 10.096 1.959 ( 12.763 0.000 0.000) 12.763 2.019 ( -13.907 -0.000 0.000) 13.907 2.189 ( -0.094 -0.000 0.000) 0.094 2.294 ( -4.361 -0.000 0.000) 4.361 2.358 ( 0.438 0.000 0.000) 0.438 2.419 ( -4.911 -0.000 0.000) 4.911 2.441 ( -2.113 -0.000 0.000) 2.113 2.685 ( 0.222 0.000 0.000) 0.222 3.375 ( 1.420 0.000 0.000) 1.420 3.682 ( 2.823 0.000 0.000) 2.823 4.098 ( 3.715 0.000 0.000) 3.715 4.239 ( 13.464 0.000 0.000) 13.464 4.860 ( -5.498 -0.000 0.000) 5.498 4.948 ( -11.443 -0.000 0.000) 11.443 5.421 ( -2.531 -0.000 0.000) 2.531 7.235 ( 4.540 0.000 0.000) 4.540 7.764 ( -1.056 -0.000 0.000) 1.056 9.661 ( 20.866 0.000 0.000) 20.866 9.768 ( -3.147 -0.000 0.000) 3.147 11.170 ( -12.437 -0.000 0.000) 12.437 11.617 ( 19.366 0.000 0.000) 19.366 12.448 ( 1.799 0.000 0.000) 1.799 13.813 ( -11.594 -0.000 0.000) 11.594 14.104 ( 5.468 0.000 0.000) 5.468 14.867 ( -1.360 -0.000 0.000) 1.360 15.561 ( -6.002 -0.000 0.000) 6.002 16.411 ( -2.002 -0.000 0.000) 2.002 ======================= Grid point 24 (17/155) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 9.201 -0.320 0.000) 9.207 1.554 ( 7.367 -0.192 0.000) 7.370 1.727 ( -3.686 0.784 0.000) 3.768 1.794 ( -4.767 0.248 0.000) 4.773 2.118 ( 4.561 -0.565 0.000) 4.596 2.203 ( -1.785 -0.017 0.000) 1.785 2.207 ( -1.512 -0.377 0.000) 1.559 2.327 ( -5.548 -0.161 0.000) 5.550 2.405 ( 3.691 0.091 0.000) 3.692 2.407 ( -1.725 -0.093 0.000) 1.727 2.626 ( -6.235 0.246 0.000) 6.240 3.401 ( 2.383 2.069 0.000) 3.155 3.752 ( 3.272 -2.846 0.000) 4.336 4.133 ( 0.415 0.792 0.000) 0.894 4.387 ( 0.020 0.002 0.000) 0.020 4.790 ( -2.093 0.207 0.000) 2.103 4.822 ( 0.357 0.001 0.000) 0.357 5.391 ( -0.926 0.019 0.000) 0.926 7.276 ( -0.094 -0.000 0.000) 0.094 7.753 ( -0.072 -0.000 0.000) 0.072 9.742 ( 0.220 -0.001 0.000) 0.220 9.858 ( -1.348 -0.424 0.000) 1.413 11.119 ( 9.201 0.374 0.000) 9.208 11.799 ( -0.029 -0.000 0.000) 0.029 12.464 ( -0.043 0.001 0.000) 0.043 13.701 ( 0.098 -0.000 0.000) 0.098 14.157 ( 0.328 -0.009 0.000) 0.328 14.665 ( -21.407 -1.495 0.000) 21.459 15.569 ( 6.942 2.110 0.000) 7.256 16.414 ( 2.350 -0.442 0.000) 2.392 ======================= Grid point 25 (18/155) ======================= q-point: (-0.60 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.565 3.880 0.000) 3.921 1.405 ( -13.804 1.632 0.000) 13.900 1.770 ( 7.974 -0.380 0.000) 7.983 1.994 ( 17.358 -0.140 0.000) 17.359 2.060 ( -8.031 2.217 0.000) 8.331 2.155 ( -3.913 -4.274 0.000) 5.794 2.234 ( -5.375 -1.528 0.000) 5.588 2.277 ( 4.639 -0.213 0.000) 4.644 2.385 ( -1.348 -0.860 0.000) 1.599 2.472 ( 4.155 0.364 0.000) 4.171 2.500 ( -6.982 -0.582 0.000) 7.006 3.425 ( 2.742 3.034 0.000) 4.090 3.825 ( 2.509 -2.715 0.000) 3.697 4.094 ( -3.922 1.485 0.000) 4.194 4.242 ( -13.186 0.038 0.000) 13.186 4.790 ( 1.984 -0.491 0.000) 2.043 4.958 ( 11.868 0.125 0.000) 11.869 5.385 ( -0.065 -0.323 0.000) 0.329 7.232 ( -4.711 -0.040 0.000) 4.711 7.762 ( 0.951 -0.028 0.000) 0.951 9.647 ( -20.248 -0.687 0.000) 20.259 9.775 ( 3.547 0.092 0.000) 3.548 11.442 ( 26.453 3.957 0.000) 26.747 11.616 ( -19.365 -0.008 0.000) 19.365 12.447 ( -1.894 -0.018 0.000) 1.894 13.816 ( 11.722 0.037 0.000) 11.722 14.114 ( -4.954 0.110 0.000) 4.955 14.210 ( -34.122 -8.390 0.000) 35.139 15.714 ( 11.139 3.390 0.000) 11.644 16.503 ( 7.840 0.192 0.000) 7.842 ======================= Grid point 26 (19/155) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -12.605 3.859 0.000) 13.182 1.154 ( -2.260 9.866 0.000) 10.121 1.777 ( -14.253 2.600 0.000) 14.489 1.983 ( 1.731 -3.187 0.000) 3.627 2.107 ( -2.133 -4.636 0.000) 5.103 2.123 ( -3.810 -0.615 0.000) 3.859 2.331 ( 14.914 -2.280 0.000) 15.087 2.348 ( -2.392 0.593 0.000) 2.464 2.364 ( 4.322 -1.733 0.000) 4.656 2.458 ( 1.572 -1.138 0.000) 1.941 2.543 ( 4.629 0.327 0.000) 4.641 3.450 ( 2.862 2.931 0.000) 4.097 3.883 ( 2.665 -0.363 0.000) 2.690 3.982 ( -7.253 0.803 0.000) 7.298 3.999 ( -13.848 0.145 0.000) 13.849 4.857 ( 4.406 -1.587 0.000) 4.683 5.164 ( 11.376 0.286 0.000) 11.380 5.386 ( -0.586 -1.006 0.000) 1.164 7.126 ( -7.199 -0.104 0.000) 7.200 7.782 ( 1.120 -0.062 0.000) 1.122 9.253 ( -24.182 -0.393 0.000) 24.185 9.856 ( 5.611 0.244 0.000) 5.617 11.203 ( -26.356 -0.000 0.000) 26.356 11.869 ( 26.473 9.458 0.000) 28.112 12.402 ( -3.188 -0.060 0.000) 3.188 13.656 ( -40.580 -18.605 0.000) 44.642 13.995 ( -8.208 0.190 0.000) 8.210 14.048 ( 13.702 0.079 0.000) 13.702 15.877 ( 10.416 3.640 0.000) 11.034 16.677 ( 12.602 1.287 0.000) 12.668 ======================= Grid point 27 (20/155) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -10.630 7.132 0.000) 12.801 1.006 ( -4.598 14.263 0.000) 14.986 1.418 ( -21.031 5.191 0.000) 21.663 1.927 ( -10.068 -8.418 0.000) 13.123 2.063 ( -3.743 -2.206 0.000) 4.345 2.202 ( 5.283 -0.240 0.000) 5.288 2.319 ( 0.821 2.084 0.000) 2.240 2.455 ( 3.854 -2.108 0.000) 4.393 2.534 ( 5.189 -0.549 0.000) 5.218 2.547 ( 7.033 -2.062 0.000) 7.329 2.676 ( 11.321 -1.058 0.000) 11.370 3.487 ( 4.006 1.749 0.000) 4.371 3.779 ( -10.949 0.276 0.000) 10.952 3.815 ( -8.420 1.436 0.000) 8.541 3.954 ( 3.113 -0.033 0.000) 3.113 4.955 ( 4.748 -2.361 0.000) 5.302 5.334 ( 8.312 0.442 0.000) 8.324 5.372 ( -2.721 -1.903 0.000) 3.320 6.999 ( -7.082 -0.162 0.000) 7.083 7.799 ( 0.811 -0.078 0.000) 0.814 8.856 ( -20.810 -0.217 0.000) 20.811 9.954 ( 5.651 0.403 0.000) 5.665 10.759 ( -23.428 0.025 0.000) 23.428 12.103 ( 5.896 12.063 0.000) 13.427 12.344 ( -3.390 -0.120 0.000) 3.392 13.184 ( -30.045 -26.103 0.000) 39.800 13.844 ( -8.691 0.105 0.000) 8.691 14.260 ( 10.441 0.110 0.000) 10.441 16.007 ( 7.720 3.634 0.000) 8.533 16.908 ( 15.312 2.460 0.000) 15.508 ======================= Grid point 28 (21/155) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -7.470 11.157 0.000) 13.427 0.720 ( -17.677 10.397 0.000) 20.508 1.048 ( -9.622 16.919 0.000) 19.464 1.818 ( -9.051 -6.971 0.000) 11.425 2.034 ( -1.934 -2.884 0.000) 3.473 2.243 ( 0.443 -0.062 0.000) 0.447 2.339 ( 2.289 1.863 0.000) 2.952 2.518 ( 1.996 -0.551 0.000) 2.071 2.584 ( 1.477 0.063 0.000) 1.478 2.725 ( 10.334 -3.300 0.000) 10.848 2.867 ( 7.849 -1.688 0.000) 8.028 3.560 ( 3.582 -0.294 0.000) 3.594 3.627 ( -6.031 0.377 0.000) 6.043 3.667 ( -6.179 0.036 0.000) 6.180 4.013 ( 4.132 1.059 0.000) 4.265 5.048 ( 3.555 -2.267 0.000) 4.216 5.307 ( -6.787 -1.668 0.000) 6.989 5.441 ( 4.332 0.539 0.000) 4.366 6.897 ( -4.426 -0.191 0.000) 4.430 7.810 ( 0.400 -0.076 0.000) 0.408 8.564 ( -12.417 -0.249 0.000) 12.419 10.033 ( 3.544 0.511 0.000) 3.580 10.430 ( -13.651 0.049 0.000) 13.651 11.835 ( -26.398 -0.873 0.000) 26.412 12.294 ( -2.210 -0.173 0.000) 2.217 13.081 ( -3.515 -12.211 0.000) 12.707 13.707 ( -6.493 -0.001 0.000) 6.493 14.398 ( 5.448 0.124 0.000) 5.449 16.082 ( 4.081 3.534 0.000) 5.398 17.152 ( 13.971 1.768 0.000) 14.082 ======================= Grid point 29 (22/155) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 0.000 11.523 0.000) 11.523 0.500 ( 0.000 14.369 0.000) 14.369 0.807 ( 0.000 23.929 0.000) 23.929 1.760 ( -0.000 -3.752 0.000) 3.752 2.040 ( -0.000 -2.787 0.000) 2.787 2.245 ( 0.000 0.063 0.000) 0.063 2.348 ( 0.000 1.342 0.000) 1.342 2.535 ( 0.000 0.174 0.000) 0.174 2.595 ( 0.000 0.134 0.000) 0.134 2.884 ( -0.000 -5.062 0.000) 5.062 2.951 ( -0.000 -1.673 0.000) 1.673 3.542 ( 0.000 0.277 0.000) 0.277 3.571 ( 0.000 0.397 0.000) 0.397 3.670 ( -0.000 -2.026 0.000) 2.026 4.071 ( -0.000 -1.423 0.000) 1.423 5.096 ( -0.000 -0.547 0.000) 0.547 5.204 ( 0.000 1.257 0.000) 1.257 5.474 ( 0.000 0.539 0.000) 0.539 6.859 ( -0.000 -0.187 0.000) 0.187 7.814 ( -0.000 -0.069 0.000) 0.069 8.453 ( -0.000 -0.201 0.000) 0.201 10.061 ( 0.000 0.517 0.000) 0.517 10.308 ( 0.000 0.055 0.000) 0.055 11.511 ( 0.000 0.077 0.000) 0.077 12.276 ( -0.000 -0.184 0.000) 0.184 13.111 ( -0.000 -2.501 0.000) 2.501 13.644 ( -0.000 -0.049 0.000) 0.049 14.445 ( 0.000 0.121 0.000) 0.121 16.091 ( 0.000 3.290 0.000) 3.290 17.301 ( -0.000 -1.399 0.000) 1.399 ======================= Grid point 34 (23/155) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 1.596 0.000 0.000) 1.596 1.419 ( -13.298 -0.000 0.000) 13.298 1.769 ( 7.540 0.000 0.000) 7.540 1.993 ( 17.936 0.000 0.000) 17.936 2.094 ( -7.117 -0.000 0.000) 7.117 2.100 ( -5.940 -0.000 0.000) 5.940 2.221 ( -6.211 -0.000 0.000) 6.211 2.275 ( 4.436 0.000 0.000) 4.436 2.380 ( -1.305 -0.000 0.000) 1.305 2.475 ( 4.107 0.000 0.000) 4.107 2.495 ( -6.884 -0.000 0.000) 6.884 3.453 ( 2.472 0.000 0.000) 2.472 3.798 ( 3.343 0.000 0.000) 3.343 4.107 ( -4.011 -0.000 0.000) 4.011 4.242 ( -13.157 -0.000 0.000) 13.157 4.787 ( 1.650 0.000 0.000) 1.650 4.959 ( 11.913 0.000 0.000) 11.913 5.382 ( -0.215 -0.000 0.000) 0.215 7.232 ( -4.729 -0.000 0.000) 4.729 7.762 ( 0.940 0.000 0.000) 0.940 9.641 ( -20.068 -0.000 0.000) 20.068 9.776 ( 3.589 0.000 0.000) 3.589 11.475 ( 27.873 0.000 0.000) 27.873 11.616 ( -19.364 -0.000 0.000) 19.364 12.447 ( -1.904 -0.000 0.000) 1.904 13.816 ( 11.736 0.000 0.000) 11.736 14.115 ( -4.908 -0.000 0.000) 4.908 14.142 ( -36.395 -0.000 0.000) 36.395 15.742 ( 10.724 0.000 0.000) 10.724 16.504 ( 8.150 0.000 0.000) 8.150 ======================= Grid point 35 (24/155) ======================= q-point: (-0.60 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -11.377 1.490 0.000) 11.474 1.275 ( 1.387 4.579 0.000) 4.784 1.822 ( -13.786 3.460 0.000) 14.214 1.902 ( -7.388 -5.930 0.000) 9.474 2.070 ( 5.155 -0.609 0.000) 5.191 2.116 ( -5.700 -0.247 0.000) 5.705 2.305 ( 16.494 -0.876 0.000) 16.518 2.348 ( 3.544 -0.431 0.000) 3.570 2.363 ( -0.197 0.754 0.000) 0.779 2.440 ( 0.317 -0.908 0.000) 0.962 2.546 ( 4.378 0.096 0.000) 4.379 3.487 ( 2.184 1.446 0.000) 2.619 3.866 ( 3.916 -0.981 0.000) 4.037 3.996 ( -8.227 0.551 0.000) 8.246 4.001 ( -13.787 0.055 0.000) 13.787 4.841 ( 4.199 -0.461 0.000) 4.224 5.168 ( 11.442 0.109 0.000) 11.443 5.376 ( -0.830 -0.307 0.000) 0.885 7.125 ( -7.227 -0.040 0.000) 7.227 7.781 ( 1.112 -0.024 0.000) 1.112 9.247 ( -23.985 -0.207 0.000) 23.986 9.859 ( 5.682 0.093 0.000) 5.683 11.203 ( -26.344 -0.000 0.000) 26.344 11.982 ( 30.177 4.062 0.000) 30.449 12.401 ( -3.213 -0.023 0.000) 3.213 13.447 ( -45.505 -7.129 0.000) 46.060 13.998 ( -8.205 0.086 0.000) 8.206 14.049 ( 13.715 0.030 0.000) 13.715 15.918 ( 9.912 1.414 0.000) 10.012 16.689 ( 12.892 0.294 0.000) 12.895 ======================= Grid point 36 (25/155) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -8.553 4.347 0.000) 9.595 1.217 ( -4.136 12.287 0.000) 12.964 1.467 ( -18.107 0.058 0.000) 18.107 1.812 ( -8.382 -5.423 0.000) 9.984 2.032 ( -4.551 -1.562 0.000) 4.811 2.200 ( 5.582 -0.039 0.000) 5.583 2.355 ( 1.603 2.451 0.000) 2.929 2.422 ( 3.988 -1.944 0.000) 4.437 2.510 ( 5.629 -2.354 0.000) 6.101 2.526 ( 6.462 -0.393 0.000) 6.474 2.662 ( 10.165 -0.600 0.000) 10.183 3.512 ( 2.270 1.279 0.000) 2.605 3.783 ( -10.877 0.169 0.000) 10.879 3.829 ( -9.808 0.486 0.000) 9.820 3.945 ( 3.983 -0.872 0.000) 4.078 4.930 ( 5.170 -0.882 0.000) 5.245 5.340 ( 8.379 0.273 0.000) 8.383 5.352 ( -2.555 -0.709 0.000) 2.651 6.997 ( -7.105 -0.100 0.000) 7.105 7.798 ( 0.812 -0.048 0.000) 0.814 8.852 ( -20.825 -0.250 0.000) 20.826 9.959 ( 5.729 0.249 0.000) 5.734 10.760 ( -23.408 0.015 0.000) 23.408 12.304 ( 1.756 13.479 0.000) 13.593 12.342 ( -3.428 -0.074 0.000) 3.429 12.825 ( -24.815 -19.866 0.000) 31.788 13.846 ( -8.765 0.118 0.000) 8.765 14.262 ( 10.450 0.068 0.000) 10.450 16.055 ( 7.390 2.255 0.000) 7.726 16.930 ( 14.750 0.652 0.000) 14.764 ======================= Grid point 37 (26/155) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -5.232 8.155 0.000) 9.689 0.864 ( -21.313 7.783 0.000) 22.689 1.296 ( -0.583 13.449 0.000) 13.462 1.721 ( -6.375 -5.119 0.000) 8.176 1.988 ( -2.403 -2.721 0.000) 3.630 2.243 ( 0.608 0.108 0.000) 0.618 2.368 ( 1.434 1.796 0.000) 2.298 2.507 ( 3.368 -0.802 0.000) 3.462 2.585 ( 1.622 0.042 0.000) 1.623 2.656 ( 7.391 -4.913 0.000) 8.875 2.842 ( 7.713 -1.362 0.000) 7.832 3.552 ( 1.990 -0.644 0.000) 2.092 3.633 ( -5.982 0.296 0.000) 5.989 3.671 ( -6.914 0.309 0.000) 6.921 4.012 ( 2.900 -0.668 0.000) 2.976 5.026 ( 4.838 -0.749 0.000) 4.895 5.293 ( -4.728 -0.345 0.000) 4.740 5.449 ( 4.375 0.433 0.000) 4.396 6.895 ( -4.436 -0.155 0.000) 4.439 7.809 ( 0.406 -0.062 0.000) 0.411 8.559 ( -12.396 -0.266 0.000) 12.399 10.041 ( 3.597 0.413 0.000) 3.621 10.430 ( -13.636 0.040 0.000) 13.636 11.828 ( -31.465 -0.084 0.000) 31.465 12.292 ( -2.242 -0.140 0.000) 2.247 12.944 ( 9.801 -5.936 0.000) 11.458 13.708 ( -6.571 0.035 0.000) 6.571 14.400 ( 5.452 0.101 0.000) 5.453 16.134 ( 3.932 2.851 0.000) 4.857 17.162 ( 11.316 -0.023 0.000) 11.316 ======================= Grid point 38 (27/155) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 9.433 0.000) 9.433 0.704 ( 0.000 11.305 0.000) 11.305 1.156 ( 0.000 20.016 0.000) 20.016 1.695 ( -0.000 -4.299 0.000) 4.299 1.991 ( -0.000 -3.229 0.000) 3.229 2.246 ( 0.000 0.056 0.000) 0.056 2.370 ( 0.000 1.371 0.000) 1.371 2.537 ( 0.000 0.097 0.000) 0.097 2.597 ( 0.000 0.120 0.000) 0.120 2.788 ( -0.000 -6.898 0.000) 6.898 2.924 ( -0.000 -1.665 0.000) 1.665 3.546 ( 0.000 0.284 0.000) 0.284 3.577 ( 0.000 0.380 0.000) 0.380 3.639 ( -0.000 -1.793 0.000) 1.793 4.049 ( -0.000 -1.331 0.000) 1.331 5.088 ( -0.000 -0.550 0.000) 0.550 5.224 ( 0.000 1.189 0.000) 1.189 5.483 ( 0.000 0.535 0.000) 0.535 6.856 ( -0.000 -0.188 0.000) 0.188 7.813 ( -0.000 -0.069 0.000) 0.069 8.450 ( -0.000 -0.201 0.000) 0.201 10.069 ( 0.000 0.517 0.000) 0.517 10.309 ( 0.000 0.055 0.000) 0.055 11.512 ( 0.000 0.077 0.000) 0.077 12.273 ( -0.000 -0.184 0.000) 0.184 13.070 ( -0.000 -2.541 0.000) 2.541 13.644 ( -0.000 -0.049 0.000) 0.049 14.447 ( 0.000 0.121 0.000) 0.121 16.144 ( 0.000 3.276 0.000) 3.276 17.278 ( -0.000 -1.382 0.000) 1.382 ======================= Grid point 45 (28/155) ======================= q-point: (-0.60 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -7.802 -0.000 0.000) 7.802 1.359 ( 5.341 0.000 0.000) 5.341 1.424 ( -26.858 -0.000 0.000) 26.858 1.771 ( -6.909 -0.000 0.000) 6.909 2.019 ( -4.895 -0.000 0.000) 4.895 2.200 ( 5.693 0.000 0.000) 5.693 2.385 ( 0.955 0.000 0.000) 0.955 2.399 ( 4.533 0.000 0.000) 4.533 2.487 ( 5.101 0.000 0.000) 5.101 2.523 ( 6.975 0.000 0.000) 6.975 2.658 ( 9.696 0.000 0.000) 9.696 3.523 ( 1.429 0.000 0.000) 1.429 3.784 ( -10.851 -0.000 0.000) 10.851 3.832 ( -10.118 -0.000 0.000) 10.118 3.936 ( 4.272 0.000 0.000) 4.272 4.924 ( 5.363 0.000 0.000) 5.363 5.342 ( 8.404 0.000 0.000) 8.404 5.347 ( -2.458 -0.000 0.000) 2.458 6.996 ( -7.113 -0.000 0.000) 7.113 7.798 ( 0.813 0.000 0.000) 0.813 8.850 ( -20.807 -0.000 0.000) 20.807 9.961 ( 5.758 0.000 0.000) 5.758 10.760 ( -23.401 -0.000 0.000) 23.401 12.342 ( -3.443 -0.000 0.000) 3.443 12.501 ( 26.217 0.000 0.000) 26.217 12.578 ( -48.727 -0.000 0.000) 48.727 13.847 ( -8.801 -0.000 0.000) 8.801 14.262 ( 10.453 0.000 0.000) 10.453 16.074 ( 7.255 0.000 0.000) 7.255 16.934 ( 14.537 0.000 0.000) 14.537 ======================= Grid point 47 (29/155) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -4.142 3.048 0.000) 5.143 0.954 ( -23.352 3.219 0.000) 23.573 1.443 ( 4.785 4.623 0.000) 6.654 1.667 ( -5.279 -1.488 0.000) 5.485 1.955 ( -2.753 -1.168 0.000) 2.991 2.246 ( 0.820 0.210 0.000) 0.847 2.390 ( 0.426 0.796 0.000) 0.903 2.497 ( 4.632 -0.394 0.000) 4.648 2.585 ( 1.714 0.014 0.000) 1.714 2.590 ( 5.089 -2.676 0.000) 5.750 2.827 ( 7.626 -0.519 0.000) 7.644 3.544 ( 0.968 -0.282 0.000) 1.008 3.636 ( -5.955 0.111 0.000) 5.956 3.675 ( -7.087 0.168 0.000) 7.089 4.002 ( 2.776 -0.433 0.000) 2.810 5.019 ( 5.234 -0.153 0.000) 5.236 5.291 ( -3.847 -0.034 0.000) 3.848 5.453 ( 4.400 0.165 0.000) 4.403 6.893 ( -4.443 -0.059 0.000) 4.443 7.809 ( 0.409 -0.023 0.000) 0.410 8.556 ( -12.316 -0.109 0.000) 12.316 10.045 ( 3.630 0.158 0.000) 3.633 10.431 ( -13.627 0.015 0.000) 13.627 11.828 ( -33.820 0.047 0.000) 33.820 12.290 ( -2.262 -0.053 0.000) 2.263 12.883 ( 15.401 -1.897 0.000) 15.517 13.708 ( -6.652 0.015 0.000) 6.652 14.401 ( 5.455 0.038 0.000) 5.455 16.166 ( 3.836 1.087 0.000) 3.987 17.160 ( 10.340 -0.145 0.000) 10.341 ======================= Grid point 48 (30/155) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 5.639 0.000) 5.639 0.847 ( 0.000 6.472 0.000) 6.472 1.418 ( 0.000 12.452 0.000) 12.452 1.634 ( -0.000 -3.091 0.000) 3.091 1.945 ( -0.000 -2.323 0.000) 2.323 2.249 ( 0.000 0.350 0.000) 0.350 2.388 ( 0.000 0.875 0.000) 0.875 2.538 ( 0.000 0.012 0.000) 0.012 2.599 ( 0.000 0.068 0.000) 0.068 2.680 ( -0.000 -6.139 0.000) 6.139 2.902 ( -0.000 -1.026 0.000) 1.026 3.550 ( 0.000 0.179 0.000) 0.179 3.582 ( 0.000 0.228 0.000) 0.228 3.617 ( -0.000 -0.947 0.000) 0.947 4.032 ( -0.000 -0.795 0.000) 0.795 5.080 ( -0.000 -0.341 0.000) 0.341 5.240 ( 0.000 0.706 0.000) 0.706 5.490 ( 0.000 0.329 0.000) 0.329 6.854 ( -0.000 -0.116 0.000) 0.116 7.812 ( -0.000 -0.042 0.000) 0.042 8.447 ( -0.000 -0.124 0.000) 0.124 10.076 ( 0.000 0.319 0.000) 0.319 10.310 ( 0.000 0.034 0.000) 0.034 11.513 ( 0.000 0.047 0.000) 0.047 12.270 ( -0.000 -0.113 0.000) 0.113 13.036 ( -0.000 -1.591 0.000) 1.591 13.643 ( -0.000 -0.031 0.000) 0.031 14.448 ( 0.000 0.075 0.000) 0.075 16.187 ( 0.000 2.017 0.000) 2.017 17.260 ( -0.000 -0.845 0.000) 0.845 ======================= Grid point 58 (31/155) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.493 ( 0.000 0.000 0.000) 0.000 6.853 ( 0.000 0.000 0.000) 0.000 7.812 ( 0.000 0.000 0.000) 0.000 8.446 ( 0.000 0.000 0.000) 0.000 10.079 ( 0.000 0.000 0.000) 0.000 10.310 ( 0.000 0.000 0.000) 0.000 11.513 ( 0.000 0.000 0.000) 0.000 12.269 ( 0.000 0.000 0.000) 0.000 13.024 ( 0.000 0.000 0.000) 0.000 13.643 ( 0.000 0.000 0.000) 0.000 14.449 ( 0.000 0.000 0.000) 0.000 16.204 ( 0.000 0.000 0.000) 0.000 17.253 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 105 (32/155) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 0.000 0.000 16.689) 16.689 0.368 ( 0.000 0.000 18.737) 18.737 0.852 ( 0.000 0.000 40.706) 40.706 1.836 ( 0.000 0.000 1.217) 1.217 2.244 ( 0.000 0.000 0.195) 0.195 2.307 ( 0.000 0.000 -1.702) 1.702 2.397 ( 0.000 0.000 -1.737) 1.737 2.485 ( 0.000 0.000 -4.749) 4.749 2.491 ( 0.000 0.000 -0.791) 0.791 2.594 ( 0.000 0.000 0.016) 0.016 2.971 ( 0.000 0.000 -6.344) 6.344 3.582 ( 0.000 0.000 1.796) 1.796 3.589 ( 0.000 0.000 5.388) 5.388 3.735 ( 0.000 0.000 -3.802) 3.802 3.746 ( 0.000 0.000 3.014) 3.014 5.066 ( 0.000 0.000 -4.116) 4.116 5.157 ( 0.000 0.000 -2.232) 2.232 5.459 ( 0.000 0.000 -0.621) 0.621 7.098 ( 0.000 0.000 22.635) 22.635 8.031 ( 0.000 0.000 17.125) 17.125 8.490 ( 0.000 0.000 3.373) 3.373 10.351 ( 0.000 0.000 4.253) 4.253 11.418 ( 0.000 0.000 -8.486) 8.486 11.877 ( 0.000 0.000 -11.705) 11.705 12.350 ( 0.000 0.000 6.465) 6.465 13.596 ( 0.000 0.000 -4.912) 4.912 14.527 ( 0.000 0.000 8.205) 8.205 15.008 ( 0.000 0.000 6.382) 6.382 16.004 ( 0.000 0.000 -2.717) 2.717 16.574 ( 0.000 0.000 -4.687) 4.687 ======================= Grid point 106 (33/155) ======================= q-point: ( 0.10 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 8.046 -6.975 12.850) 16.689 0.631 ( 18.644 -2.643 13.497) 23.168 1.013 ( 17.003 -2.834 31.963) 36.315 1.917 ( 7.231 1.694 -4.493) 8.681 2.244 ( -0.257 0.320 0.265) 0.488 2.276 ( -3.434 -0.574 -1.788) 3.913 2.352 ( 1.133 7.641 3.258) 8.384 2.480 ( -0.660 0.050 -4.499) 4.548 2.517 ( -1.615 -5.906 -4.002) 7.315 2.590 ( -1.281 -1.190 0.111) 1.752 2.865 ( -8.445 1.983 -4.148) 9.615 3.487 ( -6.032 0.065 0.237) 6.037 3.672 ( 1.960 0.350 2.444) 3.153 3.728 ( 2.733 -2.579 4.228) 5.656 3.801 ( 2.940 -3.029 -3.141) 5.262 5.095 ( -2.153 1.589 -5.458) 6.079 5.246 ( 9.914 0.699 -9.961) 14.071 5.429 ( -3.490 -0.053 -0.029) 3.491 7.140 ( 4.549 0.118 22.584) 23.038 8.011 ( -1.659 0.344 17.717) 17.798 8.591 ( 11.455 -0.068 3.148) 11.880 10.471 ( 13.547 -0.025 4.147) 14.167 11.132 ( -25.062 5.246 40.392) 47.824 11.799 ( -4.586 2.026 -10.526) 11.659 12.246 ( -4.156 -1.512 0.916) 4.517 13.644 ( 5.309 0.096 -5.131) 7.384 14.447 ( -2.974 20.150 11.730) 23.504 14.555 ( -5.133 28.162 18.229) 33.937 15.970 ( -4.251 -0.884 -2.900) 5.221 16.638 ( -7.766 -18.735 -9.438) 22.370 ======================= Grid point 107 (34/155) ======================= q-point: ( 0.20 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 10.261 -8.269 9.127) 16.030 0.937 ( 14.384 -4.154 16.287) 22.123 1.401 ( 21.971 -1.966 15.897) 27.190 2.018 ( 6.410 2.501 -5.014) 8.514 2.177 ( -6.514 0.557 -1.141) 6.636 2.253 ( -0.219 -0.685 0.939) 1.182 2.340 ( 2.208 4.003 1.636) 4.856 2.453 ( -2.185 0.817 -4.084) 4.703 2.517 ( -1.562 -1.278 -3.200) 3.783 2.566 ( -1.768 -0.055 1.014) 2.039 2.688 ( -9.958 1.917 -1.465) 10.246 3.387 ( -5.355 -0.221 -2.762) 6.029 3.656 ( -1.054 -0.167 -1.992) 2.260 3.830 ( 2.746 -3.291 -4.626) 6.306 3.925 ( 10.032 -2.461 7.124) 12.547 5.013 ( -4.967 2.170 -4.079) 6.784 5.338 ( -5.541 0.461 0.242) 5.565 5.356 ( 2.569 1.320 -7.672) 8.198 7.241 ( 6.902 0.247 22.557) 23.591 7.979 ( -1.731 0.176 17.221) 17.309 8.873 ( 20.215 -0.286 2.520) 20.374 10.720 ( -16.258 4.324 58.505) 60.876 10.799 ( 23.194 -0.048 4.082) 23.551 11.679 ( -12.734 -7.025 -9.837) 17.558 12.272 ( 4.890 -0.003 -5.848) 7.623 13.764 ( 8.105 0.067 -5.734) 9.928 14.286 ( 6.286 22.908 5.200) 24.317 14.383 ( -2.960 10.298 8.526) 13.693 15.871 ( -8.278 -1.662 -3.282) 9.059 16.590 ( -9.849 -10.230 -8.609) 16.606 ======================= Grid point 108 (35/155) ======================= q-point: ( 0.30 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 10.476 -7.269 7.291) 14.689 1.215 ( 14.176 -3.644 15.209) 21.108 1.734 ( 14.553 -0.782 5.081) 15.434 2.027 ( -9.323 1.034 -0.088) 9.380 2.099 ( 3.339 1.153 -2.100) 4.110 2.265 ( 0.735 -0.252 3.062) 3.160 2.328 ( -2.715 0.374 -2.492) 3.704 2.397 ( -3.299 1.572 -2.087) 4.208 2.473 ( -4.899 0.189 -0.904) 4.985 2.525 ( -1.555 5.810 2.063) 6.359 2.548 ( -0.842 -0.361 1.367) 1.645 3.313 ( -3.360 -0.313 -5.178) 6.180 3.652 ( -0.695 -2.809 -7.260) 7.816 3.894 ( 3.952 1.117 -9.058) 9.946 4.149 ( 11.857 -4.264 10.715) 16.540 4.904 ( -5.283 1.938 -2.779) 6.276 5.199 ( -9.003 0.588 3.989) 9.864 5.374 ( 0.452 1.080 -5.145) 5.277 7.363 ( 7.086 0.257 22.485) 23.576 7.947 ( -1.896 0.044 16.157) 16.268 9.269 ( 24.312 -0.204 1.788) 24.379 10.480 ( -9.171 1.853 55.749) 56.528 11.239 ( 25.757 -0.227 3.431) 25.985 11.462 ( -18.383 -7.875 -8.392) 21.688 12.369 ( 5.448 0.141 -3.321) 6.382 13.894 ( 5.211 0.020 -6.187) 8.089 14.152 ( -9.918 0.014 7.879) 12.667 14.391 ( 17.749 22.714 -2.870) 28.969 15.713 ( -11.580 -2.529 -3.947) 12.492 16.483 ( -8.854 -5.009 -8.530) 13.276 ======================= Grid point 109 (36/155) ======================= q-point: ( 0.40 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 9.182 -5.032 6.239) 12.188 1.481 ( 13.351 -2.186 12.128) 18.169 1.832 ( -8.799 2.200 1.539) 9.200 1.936 ( 6.318 -1.048 -3.241) 7.178 2.090 ( -4.865 -0.014 5.216) 7.133 2.219 ( -6.070 1.043 -5.228) 8.079 2.243 ( -3.368 -0.235 5.001) 6.034 2.370 ( 1.551 0.981 2.540) 3.134 2.421 ( -0.353 0.104 1.092) 1.152 2.492 ( -0.780 1.669 1.381) 2.302 2.562 ( 2.873 2.622 -0.943) 4.002 3.271 ( -1.808 -0.239 -6.721) 6.964 3.673 ( 0.418 -2.371 -11.947) 12.187 3.946 ( 2.931 1.453 -10.916) 11.396 4.382 ( 10.714 -3.442 10.779) 15.583 4.812 ( -3.669 1.163 -1.224) 4.039 5.031 ( -9.016 1.031 6.805) 11.343 5.368 ( -0.281 0.398 -2.761) 2.804 7.469 ( 4.811 0.170 22.768) 23.271 7.915 ( -1.641 -0.010 14.974) 15.064 9.674 ( 20.439 0.273 1.404) 20.489 10.359 ( -3.941 0.552 53.708) 53.856 11.178 ( -17.881 -5.251 -8.596) 20.523 11.656 ( 19.285 0.053 3.911) 19.678 12.442 ( 2.851 0.063 -0.670) 2.930 13.844 ( -8.977 0.024 2.263) 9.258 14.096 ( 2.427 -0.328 -0.702) 2.547 14.559 ( 16.089 13.099 -5.968) 21.588 15.528 ( -11.287 -2.891 -4.921) 12.648 16.382 ( -5.464 -1.948 -8.761) 10.507 ======================= Grid point 110 (37/155) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 0.000 -0.000 5.810) 5.810 1.644 ( 0.000 -0.000 7.306) 7.306 1.722 ( 0.000 -0.000 2.371) 2.371 1.942 ( -0.000 -0.000 9.201) 9.201 2.097 ( -0.000 -0.000 0.222) 0.222 2.109 ( 0.000 -0.000 -6.668) 6.668 2.226 ( 0.000 -0.000 2.022) 2.022 2.370 ( 0.000 -0.000 0.118) 0.118 2.447 ( 0.000 -0.000 4.061) 4.061 2.462 ( 0.000 -0.000 4.295) 4.295 2.580 ( 0.000 -0.000 -3.160) 3.160 3.256 ( 0.000 -0.000 -7.236) 7.236 3.689 ( 0.000 -0.000 -13.813) 13.813 3.966 ( 0.000 -0.000 -11.561) 11.561 4.514 ( -0.000 -0.000 9.999) 9.999 4.770 ( 0.000 -0.000 -0.427) 0.427 4.927 ( 0.000 -0.000 8.544) 8.544 5.363 ( 0.000 -0.000 -1.969) 1.969 7.512 ( 0.000 -0.000 23.118) 23.118 7.899 ( 0.000 -0.000 14.290) 14.290 9.875 ( 0.000 -0.000 1.984) 1.984 10.327 ( 0.000 -0.000 53.040) 53.040 11.015 ( 0.000 -0.000 -8.989) 8.989 11.838 ( -0.000 -0.000 3.882) 3.882 12.466 ( 0.000 -0.000 0.130) 0.130 13.746 ( 0.000 -0.000 4.368) 4.368 14.127 ( 0.000 -0.000 -2.961) 2.961 14.665 ( -0.000 -0.000 -6.220) 6.220 15.425 ( 0.000 0.000 -5.587) 5.587 16.340 ( 0.000 -0.000 -8.878) 8.878 ======================= Grid point 117 (38/155) ======================= q-point: ( 0.10 0.10 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 12.030 0.000 10.875) 16.217 0.903 ( 15.080 0.000 16.772) 22.555 1.385 ( 22.959 0.000 16.725) 28.405 2.038 ( 5.708 0.000 -5.135) 7.678 2.182 ( -6.812 -0.000 -1.559) 6.988 2.246 ( 0.247 0.000 1.154) 1.180 2.378 ( -1.413 -0.000 -1.388) 1.981 2.462 ( -2.061 -0.000 -4.343) 4.807 2.498 ( 1.847 0.000 -1.722) 2.526 2.565 ( -1.357 -0.000 0.901) 1.629 2.708 ( -9.712 -0.000 -0.139) 9.713 3.385 ( -5.268 -0.000 -1.577) 5.499 3.655 ( -3.643 -0.000 -0.821) 3.734 3.795 ( 7.470 0.000 -2.635) 7.921 3.908 ( 8.515 0.000 3.720) 9.292 5.031 ( -5.308 -0.000 -4.415) 6.904 5.341 ( -6.549 -0.000 1.931) 6.828 5.369 ( 3.372 0.000 -10.531) 11.057 7.243 ( 6.893 0.000 22.584) 23.613 7.981 ( -1.845 -0.000 17.208) 17.306 8.870 ( 20.185 0.000 2.654) 20.358 10.759 ( -18.512 -0.000 59.991) 62.782 10.798 ( 23.282 0.000 3.876) 23.602 11.619 ( -13.525 -0.000 -9.995) 16.818 12.272 ( 5.252 0.000 -5.801) 7.826 13.765 ( 8.007 0.000 -5.761) 9.864 14.343 ( -10.122 -0.000 8.206) 13.031 14.636 ( 1.073 0.000 1.125) 1.555 15.859 ( -8.195 -0.000 -3.185) 8.792 16.482 ( -4.708 -0.000 -5.927) 7.569 ======================= Grid point 118 (39/155) ======================= q-point: ( 0.20 0.10 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 12.767 -2.814 8.586) 15.640 1.174 ( 15.451 -1.380 15.170) 21.697 1.725 ( 15.390 -0.283 6.438) 16.685 2.040 ( -9.224 0.485 -0.248) 9.241 2.109 ( 2.021 0.222 -1.648) 2.617 2.260 ( 0.892 -0.195 3.585) 3.700 2.334 ( -3.849 0.216 -2.397) 4.539 2.414 ( -2.759 0.607 -3.300) 4.344 2.468 ( -6.625 -0.319 -0.998) 6.707 2.541 ( -1.719 -0.197 1.878) 2.553 2.605 ( 1.163 2.965 0.401) 3.210 3.315 ( -2.658 0.282 -4.327) 5.086 3.612 ( -1.666 -1.762 -4.645) 5.240 3.906 ( 4.917 0.356 -9.188) 10.427 4.099 ( 12.403 -1.697 8.287) 15.013 4.927 ( -5.905 0.790 -3.450) 6.884 5.206 ( -8.731 0.240 4.901) 10.016 5.387 ( -0.251 0.468 -6.245) 6.267 7.366 ( 7.035 0.115 22.587) 23.657 7.948 ( -1.959 0.028 16.113) 16.232 9.266 ( 24.521 -0.125 1.931) 24.597 10.504 ( -10.707 0.931 57.728) 58.719 11.235 ( 23.977 -0.291 2.462) 24.105 11.373 ( -14.362 -2.999 -7.445) 16.453 12.371 ( 5.357 0.051 -3.227) 6.254 13.894 ( 5.356 0.005 -6.062) 8.089 14.149 ( -10.738 -0.135 7.975) 13.376 14.671 ( 8.209 10.443 -5.741) 14.471 15.689 ( -11.346 -0.603 -3.731) 11.959 16.410 ( -5.549 -3.247 -7.341) 9.758 ======================= Grid point 119 (40/155) ======================= q-point: ( 0.30 0.10 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 11.863 -3.026 6.896) 14.051 1.451 ( 14.752 -1.395 12.172) 19.176 1.863 ( -9.305 1.485 1.371) 9.522 1.925 ( 6.815 -0.407 -2.241) 7.185 2.088 ( -4.434 -0.192 4.985) 6.674 2.230 ( -4.356 0.261 -0.469) 4.389 2.239 ( -5.258 -0.108 0.756) 5.313 2.380 ( -0.495 0.235 -0.251) 0.603 2.419 ( 1.191 -0.019 3.536) 3.731 2.503 ( -2.566 0.095 3.188) 4.093 2.614 ( 1.117 3.041 -3.689) 4.910 3.283 ( -0.475 1.388 -6.480) 6.644 3.628 ( 0.956 -2.993 -9.147) 9.672 3.962 ( 1.972 0.597 -11.483) 11.666 4.338 ( 12.506 -1.988 8.349) 15.168 4.828 ( -4.359 0.821 -1.895) 4.823 5.045 ( -8.926 0.698 8.188) 12.132 5.372 ( -0.827 0.180 -3.336) 3.441 7.471 ( 4.718 0.138 22.885) 23.367 7.915 ( -1.657 0.001 14.903) 14.995 9.677 ( 20.722 0.104 1.464) 20.774 10.365 ( -4.946 0.260 54.743) 54.967 11.110 ( -14.010 -3.138 -8.446) 16.657 11.657 ( 19.243 0.039 3.953) 19.645 12.443 ( 2.806 0.037 -0.635) 2.877 13.844 ( -9.108 0.012 2.404) 9.420 14.091 ( 2.761 -0.207 -0.842) 2.894 14.730 ( 5.130 7.889 -7.072) 11.771 15.503 ( -8.944 -0.315 -4.915) 10.210 16.348 ( -3.577 -2.084 -8.362) 9.331 ======================= Grid point 120 (41/155) ======================= q-point: ( 0.40 0.10 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 5.470 -0.462 5.851) 8.023 1.644 ( 2.207 -0.085 7.403) 7.725 1.729 ( -2.629 0.891 2.085) 3.472 1.940 ( 1.010 -0.165 8.743) 8.802 2.095 ( 3.429 -0.243 0.198) 3.444 2.113 ( -5.251 0.376 -6.518) 8.378 2.219 ( 0.060 -0.708 2.635) 2.729 2.361 ( -1.439 -0.858 0.132) 1.681 2.448 ( -2.093 0.067 4.030) 4.541 2.467 ( 1.485 0.439 4.434) 4.696 2.583 ( -2.924 0.318 -3.306) 4.425 3.275 ( 1.244 2.187 -7.520) 7.930 3.672 ( 1.341 -1.992 -12.542) 12.770 3.963 ( -1.656 -0.344 -12.310) 12.426 4.513 ( 4.177 -0.020 9.523) 10.399 4.774 ( -1.023 0.377 -0.556) 1.224 4.929 ( -1.695 0.213 8.958) 9.120 5.362 ( -0.368 -0.173 -2.125) 2.164 7.513 ( -0.137 0.048 23.147) 23.147 7.899 ( 0.024 0.003 14.293) 14.293 9.875 ( -0.785 -0.043 1.887) 2.045 10.322 ( -0.560 -0.516 53.234) 53.239 11.019 ( 5.398 0.533 -9.054) 10.555 11.838 ( -0.041 0.009 3.887) 3.887 12.466 ( -0.066 -0.004 0.126) 0.142 13.746 ( 0.034 -0.004 4.365) 4.365 14.127 ( 0.244 -0.002 -2.950) 2.960 14.646 ( -13.179 -2.037 -5.652) 14.484 15.452 ( 4.960 2.884 -6.230) 8.470 16.335 ( 1.230 -0.582 -8.814) 8.919 ======================= Grid point 121 (42/155) ======================= q-point: (-0.50 0.10 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -5.365 5.383 5.460) 9.358 1.515 ( -11.503 2.080 11.947) 16.715 1.799 ( 8.016 -1.814 1.382) 8.334 1.958 ( -5.944 1.647 -4.495) 7.631 2.085 ( 4.749 -0.647 4.473) 6.556 2.194 ( 5.464 -2.324 -4.497) 7.449 2.245 ( 3.509 0.134 5.243) 6.310 2.348 ( -1.786 -1.979 3.629) 4.503 2.405 ( -2.058 -1.559 0.210) 2.590 2.466 ( -2.753 -0.856 -0.706) 2.968 2.543 ( -0.324 -0.212 2.467) 2.498 3.291 ( 2.505 2.112 -7.567) 8.246 3.696 ( 0.764 0.517 -13.038) 13.071 3.918 ( -4.182 -1.961 -11.088) 12.012 4.438 ( -8.842 3.489 13.208) 16.273 4.795 ( 2.767 -0.905 -0.650) 2.983 5.015 ( 9.062 -0.927 5.299) 10.538 5.360 ( -0.239 -0.529 -2.442) 2.510 7.466 ( -4.924 -0.112 22.675) 23.204 7.915 ( 1.638 0.022 15.077) 15.166 9.668 ( -20.163 -0.391 1.491) 20.221 10.349 ( 3.350 -0.649 52.955) 53.064 11.265 ( 22.119 5.456 -9.312) 24.611 11.655 ( -19.339 -0.038 3.873) 19.723 12.441 ( -2.904 -0.067 -0.719) 2.993 13.843 ( 8.820 -0.022 2.089) 9.064 14.101 ( -2.019 0.317 -0.514) 2.107 14.348 ( -25.924 -12.724 -4.203) 29.182 15.587 ( 12.024 4.144 -5.768) 13.965 16.404 ( 6.871 0.914 -8.940) 11.312 ======================= Grid point 122 (43/155) ======================= q-point: (-0.40 0.10 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -7.209 9.353 5.482) 13.019 1.282 ( -11.988 4.605 15.467) 20.103 1.749 ( -13.108 1.045 2.623) 13.409 2.009 ( 8.299 -1.231 -0.100) 8.390 2.067 ( -5.149 -2.979 -3.116) 6.715 2.264 ( -0.971 -0.530 2.836) 3.044 2.326 ( 1.562 0.097 -1.935) 2.489 2.358 ( 0.322 -3.817 -0.886) 3.932 2.421 ( 3.964 -3.886 -0.448) 5.569 2.486 ( 6.323 -0.334 3.636) 7.301 2.558 ( 1.948 0.758 1.015) 2.323 3.327 ( 3.334 1.400 -6.588) 7.515 3.691 ( -0.303 1.991 -9.476) 9.688 3.870 ( -2.531 -1.989 -8.852) 9.419 4.222 ( -11.454 4.691 13.571) 18.368 4.871 ( 4.437 -2.058 -1.824) 5.220 5.189 ( 9.426 -0.648 2.627) 9.806 5.356 ( -1.195 -1.143 -4.074) 4.396 7.359 ( -7.153 -0.247 22.354) 23.472 7.947 ( 1.831 -0.012 16.258) 16.361 9.271 ( -24.028 0.057 1.803) 24.096 10.453 ( 7.662 -1.567 53.851) 54.415 11.241 ( -26.228 0.061 3.772) 26.498 11.605 ( 21.867 9.647 -9.773) 25.822 12.367 ( -5.643 -0.197 -3.495) 6.641 13.893 ( -5.023 -0.041 -6.369) 8.111 13.996 ( -28.156 -22.884 -0.446) 36.286 14.172 ( 9.911 -0.367 8.461) 13.036 15.764 ( 11.359 3.656 -4.731) 12.836 16.548 ( 11.116 3.071 -9.239) 14.777 ======================= Grid point 123 (44/155) ======================= q-point: (-0.30 0.10 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -7.275 12.060 6.165) 15.374 1.026 ( -12.767 6.783 15.275) 21.032 1.442 ( -19.362 3.109 13.418) 23.761 1.960 ( -7.738 -4.805 -4.386) 10.109 2.165 ( 5.392 -1.189 0.079) 5.522 2.253 ( -0.599 -1.941 4.002) 4.488 2.287 ( -2.638 -0.852 0.327) 2.792 2.435 ( 3.225 -1.536 -4.136) 5.465 2.520 ( 4.910 -1.053 -3.943) 6.385 2.565 ( 1.854 -0.114 1.139) 2.179 2.668 ( 9.627 -0.362 -2.448) 9.940 3.391 ( 4.818 0.256 -4.733) 6.759 3.661 ( -1.324 0.453 -3.181) 3.475 3.866 ( 1.275 1.205 -6.943) 7.162 3.987 ( -10.925 4.668 11.577) 16.588 4.970 ( 4.363 -2.914 -3.184) 6.137 5.322 ( -1.743 -1.475 -5.695) 6.135 5.341 ( 4.744 -0.490 -0.191) 4.773 7.236 ( -6.908 -0.309 22.479) 23.518 7.977 ( 1.533 -0.156 17.261) 17.330 8.877 ( -20.314 0.234 2.409) 20.457 10.647 ( 12.688 -4.300 56.447) 58.015 10.800 ( -23.277 0.041 4.007) 23.620 11.817 ( 9.528 9.787 -10.450) 17.198 12.273 ( -3.605 0.082 -6.042) 7.036 13.721 ( -21.246 -22.890 4.616) 31.570 13.792 ( -12.718 -11.725 -2.663) 17.502 14.363 ( 10.268 0.304 9.350) 13.890 15.910 ( 8.211 3.011 -3.903) 9.577 16.727 ( 13.412 6.405 -10.604) 18.258 ======================= Grid point 124 (45/155) ======================= q-point: (-0.20 0.10 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -6.400 12.966 8.446) 16.745 0.708 ( -17.567 7.006 11.079) 21.919 1.097 ( -13.138 7.486 28.371) 32.149 1.870 ( -6.661 -3.999 -2.456) 8.149 2.220 ( -0.339 -4.642 5.754) 7.401 2.252 ( -1.550 -2.109 2.682) 3.747 2.295 ( 2.820 1.262 -1.633) 3.495 2.478 ( 1.107 -0.224 -4.621) 4.757 2.568 ( 1.220 1.095 -3.535) 3.897 2.628 ( 4.830 2.045 -5.419) 7.542 2.823 ( 6.705 -2.569 -6.183) 9.476 3.483 ( 5.480 -0.518 -1.333) 5.664 3.664 ( 1.866 -0.557 0.589) 2.035 3.769 ( -10.126 2.206 7.445) 12.761 3.884 ( 2.576 5.907 -4.859) 8.071 5.055 ( 2.128 -3.031 -4.327) 5.696 5.232 ( -7.886 -0.877 -7.291) 10.776 5.430 ( 3.599 0.076 -0.386) 3.620 7.137 ( -4.450 -0.241 22.622) 23.056 8.003 ( 1.247 -0.532 17.954) 18.005 8.593 ( -11.699 0.050 3.040) 12.087 10.472 ( -13.539 0.063 4.175) 14.168 10.996 ( 22.000 -10.413 52.001) 57.415 11.759 ( -10.642 -2.292 -8.058) 13.544 12.282 ( 5.207 2.685 -0.186) 5.862 13.610 ( -10.954 -20.254 9.550) 24.928 13.691 ( -14.581 -25.803 10.990) 31.609 14.500 ( 5.627 0.240 9.666) 11.187 15.997 ( 4.266 2.404 -3.345) 5.930 16.896 ( 13.137 10.803 -15.229) 22.829 ======================= Grid point 125 (46/155) ======================= q-point: (-0.10 0.10 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 0.000 5.479 16.169) 17.072 0.456 ( 0.000 13.815 11.061) 17.697 0.917 ( 0.000 7.871 37.160) 37.985 1.820 ( -0.000 -2.000 1.312) 2.392 2.244 ( -0.000 -0.119 0.235) 0.263 2.269 ( -0.000 -8.229 8.710) 11.982 2.314 ( 0.000 0.811 -1.708) 1.891 2.486 ( 0.000 0.154 -4.740) 4.742 2.568 ( 0.000 1.789 -5.020) 5.329 2.643 ( 0.000 5.734 -7.833) 9.707 2.923 ( -0.000 -4.688 -7.022) 8.443 3.590 ( 0.000 0.135 5.364) 5.366 3.605 ( 0.000 0.868 2.562) 2.705 3.699 ( -0.000 -0.462 -0.737) 0.870 3.854 ( 0.000 8.215 -5.101) 9.670 5.063 ( -0.000 -0.325 -4.106) 4.119 5.151 ( -0.000 -0.551 -2.521) 2.581 5.461 ( 0.000 0.140 -0.767) 0.780 7.097 ( -0.000 -0.099 22.648) 22.648 8.023 ( -0.000 -0.885 17.751) 17.773 8.489 ( -0.000 -0.104 3.388) 3.389 10.351 ( 0.000 0.052 4.267) 4.267 11.418 ( 0.000 0.018 -8.503) 8.503 11.653 ( -0.000 -25.872 24.503) 35.633 12.349 ( -0.000 -0.075 6.490) 6.490 13.596 ( -0.000 -0.026 -4.909) 4.909 13.902 ( -0.000 -72.805 54.292) 90.819 14.551 ( -0.000 -0.699 10.449) 10.472 16.018 ( 0.000 1.704 -2.994) 3.445 16.933 ( 0.000 18.224 -22.861) 29.236 ======================= Grid point 128 (47/155) ======================= q-point: ( 0.20 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 12.845 0.000 7.157) 14.704 1.440 ( 15.263 0.000 12.172) 19.522 1.875 ( -9.438 -0.000 1.223) 9.516 1.922 ( 6.994 0.000 -1.868) 7.240 2.086 ( -4.242 -0.000 4.740) 6.361 2.230 ( -3.075 -0.000 5.565) 6.358 2.240 ( -6.542 -0.000 -4.760) 8.090 2.380 ( -1.800 -0.000 -1.710) 2.483 2.420 ( 2.266 0.000 4.784) 5.294 2.503 ( -2.630 -0.000 3.366) 4.272 2.640 ( -0.372 -0.000 -4.209) 4.225 3.298 ( 0.235 0.000 -6.697) 6.701 3.599 ( 1.114 0.000 -7.435) 7.518 3.966 ( 1.604 0.000 -11.839) 11.948 4.322 ( 13.245 0.000 7.303) 15.124 4.835 ( -4.620 -0.000 -2.195) 5.115 5.051 ( -8.877 -0.000 8.761) 12.472 5.374 ( -1.069 -0.000 -3.642) 3.796 7.472 ( 4.680 0.000 22.941) 23.413 7.915 ( -1.666 -0.000 14.879) 14.972 9.677 ( 20.850 0.000 1.521) 20.905 10.367 ( -5.487 -0.000 55.262) 55.534 11.085 ( -12.383 -0.000 -8.506) 15.023 11.657 ( 19.228 0.000 3.971) 19.634 12.443 ( 2.788 0.000 -0.622) 2.856 13.844 ( -9.158 -0.000 2.457) 9.481 14.090 ( 2.890 0.000 -0.893) 3.025 14.793 ( -0.098 -0.000 -7.267) 7.267 15.505 ( -7.536 -0.000 -5.297) 9.211 16.329 ( -2.495 -0.000 -8.090) 8.466 ======================= Grid point 129 (48/155) ======================= q-point: ( 0.30 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 8.625 -0.280 5.916) 10.463 1.642 ( 3.625 -0.079 7.459) 8.293 1.744 ( -3.891 0.648 1.721) 4.304 1.938 ( 1.487 -0.094 8.062) 8.198 2.089 ( 3.432 -0.379 0.073) 3.453 2.118 ( -7.008 0.231 -6.352) 9.461 2.210 ( 0.401 -0.285 3.735) 3.768 2.350 ( -2.038 -0.450 0.122) 2.090 2.449 ( -3.329 0.042 3.983) 5.192 2.473 ( 2.479 0.202 4.643) 5.267 2.588 ( -4.746 0.184 -3.508) 5.905 3.310 ( 1.680 1.619 -8.182) 8.508 3.639 ( 2.342 -1.520 -10.341) 10.711 3.958 ( -2.551 -0.197 -13.487) 13.727 4.513 ( 6.526 -0.001 8.808) 10.963 4.779 ( -1.506 0.218 -0.802) 1.720 4.932 ( -2.749 0.137 9.641) 10.026 5.359 ( -0.594 -0.109 -2.385) 2.460 7.514 ( -0.225 0.030 23.194) 23.195 7.899 ( 0.039 0.002 14.297) 14.297 9.874 ( -1.286 -0.027 1.731) 2.157 10.315 ( -0.766 -0.312 53.556) 53.562 11.027 ( 8.625 0.323 -9.166) 12.591 11.838 ( -0.066 0.006 3.896) 3.897 12.466 ( -0.107 -0.002 0.120) 0.161 13.746 ( 0.057 -0.002 4.360) 4.360 14.127 ( 0.397 -0.000 -2.932) 2.959 14.617 ( -20.077 -1.159 -4.846) 20.686 15.493 ( 6.574 1.709 -7.173) 9.878 16.326 ( 2.156 -0.386 -8.696) 8.968 ======================= Grid point 130 (49/155) ======================= q-point: (-0.60 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -1.327 3.634 4.874) 6.223 1.542 ( -9.975 1.182 11.600) 15.344 1.780 ( 7.170 -0.580 1.016) 7.265 1.985 ( -6.060 1.636 -5.725) 8.496 2.068 ( 1.879 -1.505 2.485) 3.460 2.149 ( 5.705 -2.869 -1.674) 6.602 2.250 ( 4.384 0.488 5.149) 6.780 2.314 ( -2.847 -1.749 3.552) 4.877 2.392 ( -3.233 -0.220 1.447) 3.549 2.459 ( -3.308 -0.232 -1.435) 3.614 2.544 ( 0.860 0.127 3.392) 3.502 3.329 ( 2.268 2.287 -8.628) 9.210 3.693 ( 2.579 -0.715 -11.765) 12.065 3.890 ( -5.459 -1.367 -12.399) 13.616 4.484 ( -7.551 2.115 14.835) 16.780 4.785 ( 1.953 -0.402 -0.411) 2.036 5.003 ( 9.054 -0.529 4.227) 10.006 5.352 ( -0.546 -0.395 -2.461) 2.552 7.465 ( -5.017 -0.044 22.641) 23.191 7.916 ( 1.646 0.019 15.171) 15.261 9.662 ( -19.976 -0.297 1.682) 20.049 10.340 ( 3.258 -0.427 52.661) 52.763 11.338 ( 25.309 3.483 -10.265) 27.533 11.655 ( -19.371 -0.011 3.853) 19.750 12.440 ( -2.944 -0.044 -0.763) 3.042 13.843 ( 8.718 -0.002 1.960) 8.935 14.105 ( -1.693 0.189 -0.351) 1.740 14.183 ( -32.275 -7.643 -2.700) 33.277 15.645 ( 11.574 2.902 -6.701) 13.685 16.412 ( 7.705 0.209 -8.955) 11.816 ======================= Grid point 131 (50/155) ======================= q-point: (-0.50 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -3.786 8.882 3.901) 10.414 1.350 ( -9.512 3.718 15.908) 18.904 1.767 ( -11.774 1.358 -0.122) 11.853 1.970 ( -4.934 -4.961 -1.484) 7.152 2.020 ( 4.274 -1.745 -2.905) 5.454 2.246 ( -3.580 -1.612 5.389) 6.667 2.296 ( 4.397 -2.654 -3.672) 6.313 2.336 ( -1.509 0.886 -1.098) 2.066 2.387 ( 6.403 -1.202 1.099) 6.607 2.478 ( 6.051 -0.653 4.582) 7.618 2.569 ( 2.422 0.632 1.281) 2.812 3.353 ( 2.471 1.733 -8.139) 8.680 3.718 ( -0.549 1.634 -10.164) 10.309 3.832 ( -1.270 -2.747 -8.752) 9.260 4.287 ( -11.729 3.276 15.833) 19.975 4.844 ( 3.864 -1.322 -1.147) 4.242 5.180 ( 9.835 -0.466 1.377) 9.942 5.340 ( -1.618 -0.838 -3.629) 4.061 7.356 ( -7.213 -0.157 22.266) 23.405 7.947 ( 1.796 0.017 16.392) 16.490 9.271 ( -23.781 -0.078 2.041) 23.868 10.433 ( 6.822 -0.905 52.780) 53.227 11.242 ( -26.283 0.004 3.846) 26.562 11.750 ( 25.279 8.240 -11.713) 29.054 12.363 ( -5.974 -0.200 -3.714) 7.037 13.669 ( -36.483 -17.304 1.569) 40.409 13.893 ( -4.726 -0.040 -6.586) 8.106 14.176 ( 10.756 0.366 8.873) 13.948 15.820 ( 10.788 3.104 -5.638) 12.562 16.581 ( 12.066 1.277 -9.426) 15.365 ======================= Grid point 132 (51/155) ======================= q-point: (-0.40 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -5.113 12.456 4.535) 14.208 1.140 ( -10.997 7.310 14.263) 19.437 1.488 ( -16.376 2.170 9.363) 18.989 1.871 ( -7.977 -6.227 -3.108) 10.587 2.135 ( 1.131 -2.519 2.972) 4.057 2.217 ( 0.557 -1.518 2.975) 3.386 2.301 ( 0.359 1.558 -1.643) 2.293 2.406 ( 4.341 -2.027 -4.259) 6.410 2.491 ( 5.365 -2.354 -4.548) 7.417 2.564 ( 1.808 0.003 1.628) 2.433 2.672 ( 9.247 0.635 -0.824) 9.305 3.395 ( 3.517 0.293 -6.363) 7.276 3.670 ( -2.306 0.600 -3.879) 4.552 3.875 ( 3.101 0.072 -6.504) 7.206 4.050 ( -11.847 3.021 13.595) 18.284 4.930 ( 4.225 -2.036 -2.383) 5.261 5.301 ( -3.343 -1.102 -5.516) 6.543 5.336 ( 6.793 -0.291 -0.120) 6.800 7.232 ( -6.906 -0.242 22.398) 23.440 7.975 ( 1.401 -0.061 17.349) 17.406 8.880 ( -20.424 0.049 2.557) 20.583 10.593 ( 10.201 -2.622 54.791) 55.795 10.800 ( -23.273 0.031 4.000) 23.614 11.976 ( 3.611 10.127 -11.848) 15.999 12.276 ( -0.213 0.454 -6.723) 6.742 13.257 ( -28.823 -26.440 8.131) 39.949 13.771 ( -7.817 -0.041 -6.464) 10.144 14.369 ( 10.377 0.430 9.703) 14.213 15.959 ( 7.916 3.073 -4.761) 9.735 16.795 ( 13.841 2.613 -10.882) 17.800 ======================= Grid point 133 (52/155) ======================= q-point: (-0.30 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -15.603 8.833 6.769) 19.165 0.863 ( -7.014 12.507 9.372) 17.130 1.233 ( -7.459 9.098 21.146) 24.198 1.798 ( -5.461 -4.887 -0.542) 7.348 2.135 ( -2.369 -5.210 7.821) 9.691 2.242 ( 0.417 -0.234 0.071) 0.483 2.319 ( 2.458 1.728 -1.948) 3.581 2.472 ( 2.007 -0.552 -4.613) 5.061 2.578 ( 1.061 0.460 -1.915) 2.237 2.621 ( 5.599 -2.788 -7.129) 9.484 2.803 ( 5.597 0.067 -5.988) 8.197 3.473 ( 5.205 -0.735 -2.384) 5.772 3.656 ( 0.654 -0.438 0.116) 0.796 3.800 ( -10.215 1.801 8.808) 13.608 3.953 ( 2.518 2.545 -3.616) 5.089 5.013 ( 3.239 -2.048 -3.410) 5.129 5.221 ( -6.157 -0.569 -6.234) 8.781 5.431 ( 3.767 0.053 -1.018) 3.902 7.133 ( -4.347 -0.234 22.627) 23.042 7.997 ( 0.937 -0.306 18.047) 18.074 8.592 ( -11.946 -0.068 3.090) 12.339 10.473 ( -13.520 0.074 4.214) 14.161 10.848 ( 15.598 -7.680 58.230) 60.770 11.735 ( -21.180 -0.806 -6.931) 22.300 12.325 ( 3.648 2.682 0.483) 4.553 13.114 ( -11.957 -24.191 8.495) 28.290 13.649 ( -5.745 -0.123 -5.509) 7.960 14.507 ( 5.632 0.460 9.920) 11.417 16.041 ( 4.153 2.973 -4.125) 6.565 16.998 ( 11.341 3.302 -14.171) 18.449 ======================= Grid point 134 (53/155) ======================= q-point: (-0.20 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 0.000 7.739 11.757) 14.075 0.696 ( 0.000 15.560 8.314) 17.642 1.081 ( 0.000 12.081 28.135) 30.619 1.776 ( -0.000 -3.477 1.609) 3.831 2.158 ( -0.000 -6.026 9.039) 10.863 2.245 ( -0.000 -0.041 0.095) 0.104 2.331 ( 0.000 1.323 -1.722) 2.172 2.489 ( 0.000 0.188 -4.723) 4.727 2.582 ( 0.000 0.568 -2.331) 2.400 2.693 ( -0.000 -0.149 -11.426) 11.427 2.862 ( -0.000 -2.233 -8.087) 8.389 3.593 ( 0.000 0.223 5.300) 5.305 3.596 ( -0.000 -1.368 1.370) 1.936 3.706 ( 0.000 0.652 2.541) 2.623 3.955 ( 0.000 4.162 -5.961) 7.270 5.056 ( -0.000 -0.528 -4.081) 4.115 5.146 ( -0.000 -0.083 -3.907) 3.908 5.463 ( 0.000 0.160 -1.193) 1.204 7.095 ( -0.000 -0.161 22.680) 22.681 8.010 ( -0.000 -0.663 18.259) 18.271 8.487 ( -0.000 -0.169 3.427) 3.431 10.352 ( 0.000 0.084 4.303) 4.304 11.235 ( -0.000 -22.579 66.022) 69.776 11.418 ( 0.000 0.029 -8.548) 8.548 12.348 ( -0.000 -0.121 6.556) 6.558 13.186 ( -0.000 -24.742 16.148) 29.545 13.595 ( -0.000 -0.042 -4.900) 4.900 14.553 ( 0.000 0.403 9.949) 9.958 16.054 ( 0.000 2.761 -3.660) 4.585 17.085 ( 0.000 4.126 -18.330) 18.789 ======================= Grid point 139 (54/155) ======================= q-point: ( 0.30 0.30 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.665 0.000 4.680) 4.727 1.551 ( -9.431 -0.000 11.371) 14.774 1.777 ( 6.803 0.000 0.816) 6.851 2.001 ( -5.931 -0.000 -6.578) 8.857 2.050 ( -2.391 -0.000 0.942) 2.570 2.124 ( 8.251 0.000 0.607) 8.274 2.256 ( 5.021 0.000 5.229) 7.250 2.300 ( -3.699 -0.000 3.659) 5.203 2.391 ( -2.812 -0.000 2.048) 3.478 2.457 ( -3.850 -0.000 -1.862) 4.277 2.545 ( 1.166 0.000 3.620) 3.804 3.349 ( 1.904 0.000 -9.223) 9.418 3.685 ( 3.608 0.000 -10.562) 11.162 3.879 ( -6.036 -0.000 -13.314) 14.618 4.501 ( -7.091 -0.000 15.402) 16.955 4.782 ( 1.612 0.000 -0.372) 1.654 4.999 ( 9.042 0.000 3.851) 9.828 5.349 ( -0.638 -0.000 -2.531) 2.610 7.465 ( -5.055 -0.000 22.638) 23.195 7.916 ( 1.652 0.000 15.210) 15.300 9.660 ( -19.910 -0.000 1.783) 19.990 10.336 ( 3.293 0.000 52.605) 52.708 11.367 ( 26.505 0.000 -10.710) 28.587 11.655 ( -19.373 -0.000 3.847) 19.751 12.440 ( -2.958 -0.000 -0.781) 3.060 13.843 ( 8.708 0.000 1.920) 8.917 14.107 ( -1.574 -0.000 -0.287) 1.600 14.121 ( -34.506 -0.000 -2.117) 34.571 15.669 ( 11.229 0.000 -7.090) 13.280 16.414 ( 8.000 0.000 -8.939) 11.996 ======================= Grid point 140 (55/155) ======================= q-point: (-0.60 0.30 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -0.328 4.548 2.931) 5.420 1.388 ( -8.198 0.983 16.142) 18.131 1.799 ( -11.564 3.147 -1.822) 12.122 1.873 ( -11.273 -6.074 -2.219) 12.996 2.008 ( 8.069 -0.264 -2.467) 8.442 2.225 ( -4.656 -0.710 6.496) 8.023 2.273 ( 5.502 -0.625 -5.141) 7.555 2.353 ( -0.432 1.101 -0.600) 1.326 2.372 ( 4.708 -0.879 0.950) 4.883 2.469 ( 6.659 -0.430 6.067) 9.018 2.576 ( 2.618 0.238 1.615) 3.086 3.375 ( 1.521 0.814 -9.310) 9.469 3.747 ( 0.143 2.145 -9.678) 9.914 3.787 ( -0.952 -2.815 -9.049) 9.525 4.322 ( -12.204 1.132 17.142) 21.073 4.831 ( 3.668 -0.411 -0.904) 3.800 5.175 ( 10.084 -0.165 0.651) 10.107 5.331 ( -1.772 -0.309 -3.586) 4.012 7.354 ( -7.251 -0.052 22.231) 23.384 7.947 ( 1.784 0.011 16.490) 16.586 9.270 ( -23.635 -0.054 2.272) 23.744 10.424 ( 6.506 -0.283 52.360) 52.764 11.242 ( -26.275 -0.004 3.853) 26.556 11.846 ( 28.279 3.416 -13.343) 31.455 12.361 ( -6.365 -0.100 -3.891) 7.461 13.477 ( -40.903 -6.487 3.037) 41.526 13.892 ( -4.607 -0.017 -6.694) 8.127 14.180 ( 10.738 0.152 9.017) 14.023 15.855 ( 10.340 1.205 -6.219) 12.126 16.593 ( 12.395 0.310 -9.430) 15.578 ======================= Grid point 141 (56/155) ======================= q-point: (-0.50 0.30 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -4.305 8.698 10.562) 14.344 1.251 ( -8.399 7.405 7.781) 13.635 1.492 ( -15.724 -2.144 4.550) 16.509 1.779 ( -6.362 -4.765 -1.962) 8.187 2.098 ( -1.861 -1.751 4.403) 5.091 2.204 ( 3.019 -0.349 1.131) 3.243 2.327 ( 1.514 1.567 -2.661) 3.440 2.378 ( 4.269 -1.174 -3.781) 5.822 2.452 ( 4.131 -2.379 -4.515) 6.566 2.565 ( 2.174 0.034 2.221) 3.108 2.682 ( 9.280 0.483 1.100) 9.357 3.399 ( 2.190 0.213 -7.489) 7.805 3.679 ( -2.987 0.499 -4.501) 5.425 3.872 ( 5.232 -0.335 -6.030) 7.990 4.082 ( -13.683 1.143 15.439) 20.661 4.908 ( 4.455 -0.818 -2.057) 4.975 5.288 ( -3.544 -0.546 -5.206) 6.321 5.332 ( 7.420 -0.160 -0.880) 7.474 7.229 ( -6.908 -0.128 22.355) 23.399 7.974 ( 1.340 -0.007 17.457) 17.509 8.879 ( -20.485 -0.034 2.805) 20.676 10.564 ( 8.990 -1.126 53.849) 54.606 10.801 ( -23.247 0.016 4.007) 23.590 12.121 ( -7.292 7.450 -12.546) 16.312 12.293 ( 10.588 2.063 -10.046) 14.740 12.912 ( -29.736 -17.067 9.544) 35.590 13.771 ( -7.831 0.014 -6.594) 10.238 14.375 ( 10.380 0.267 9.992) 14.411 16.000 ( 7.621 1.908 -5.463) 9.570 16.820 ( 13.641 0.806 -10.729) 17.374 ======================= Grid point 142 (57/155) ======================= q-point: (-0.40 0.30 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -19.531 6.412 4.926) 21.139 1.057 ( -3.189 11.250 13.179) 17.618 1.360 ( -1.907 6.195 10.759) 12.561 1.723 ( -4.101 -4.306 0.744) 5.993 2.064 ( -2.820 -3.532 6.689) 8.073 2.240 ( 0.640 -0.043 -0.247) 0.687 2.347 ( 1.876 1.685 -2.140) 3.307 2.461 ( 3.298 -0.783 -4.612) 5.724 2.558 ( 4.676 -4.200 -7.966) 10.147 2.586 ( 0.738 0.178 -0.373) 0.846 2.813 ( 5.667 0.872 -3.491) 6.713 3.461 ( 4.997 -0.645 -2.946) 5.836 3.650 ( -0.654 -0.334 -0.646) 0.978 3.825 ( -11.241 1.332 10.824) 15.662 3.971 ( 2.808 0.110 -2.450) 3.729 4.991 ( 4.228 -0.833 -3.296) 5.426 5.214 ( -5.143 -0.321 -6.242) 8.094 5.432 ( 3.918 0.026 -1.701) 4.272 7.130 ( -4.289 -0.165 22.628) 23.032 7.993 ( 0.794 -0.112 18.109) 18.127 8.591 ( -12.074 -0.110 3.238) 12.501 10.474 ( -13.494 0.057 4.246) 14.147 10.759 ( 11.570 -3.805 58.891) 60.137 11.730 ( -26.488 -0.047 -6.334) 27.235 12.368 ( -0.550 2.716 3.389) 4.378 12.829 ( 0.795 -13.101 -6.638) 14.708 13.648 ( -5.727 -0.023 -5.594) 8.006 14.513 ( 5.622 0.362 10.264) 11.708 16.085 ( 4.022 2.401 -4.901) 6.779 17.026 ( 9.937 0.773 -12.975) 16.361 ======================= Grid point 143 (58/155) ======================= q-point: (-0.30 0.30 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 0.000 7.259 8.266) 11.001 0.928 ( 0.000 13.617 11.557) 17.860 1.271 ( 0.000 11.256 16.179) 19.709 1.716 ( -0.000 -3.913 2.102) 4.442 2.072 ( -0.000 -4.767 7.246) 8.674 2.244 ( -0.000 -0.081 -0.110) 0.136 2.353 ( 0.000 1.360 -1.730) 2.201 2.491 ( 0.000 0.099 -4.724) 4.725 2.589 ( 0.000 0.377 -1.383) 1.434 2.645 ( -0.000 -4.932 -10.608) 11.698 2.856 ( 0.000 0.803 -6.582) 6.631 3.573 ( -0.000 -1.422 -0.281) 1.449 3.597 ( 0.000 0.229 5.220) 5.225 3.711 ( -0.000 -0.054 5.403) 5.403 3.994 ( 0.000 1.227 -3.453) 3.664 5.047 ( -0.000 -0.531 -4.050) 4.085 5.148 ( 0.000 0.270 -5.562) 5.569 5.466 ( 0.000 0.123 -1.795) 1.799 7.092 ( -0.000 -0.161 22.721) 22.722 8.002 ( -0.000 -0.293 18.359) 18.361 8.484 ( -0.000 -0.169 3.475) 3.479 10.354 ( 0.000 0.084 4.348) 4.349 10.978 ( -0.000 -10.763 71.319) 72.127 11.419 ( 0.000 0.029 -8.604) 8.604 12.346 ( -0.000 -0.120 6.639) 6.640 12.936 ( -0.000 -9.980 -9.017) 13.450 13.594 ( -0.000 -0.042 -4.888) 4.889 14.560 ( 0.000 0.425 10.274) 10.282 16.099 ( 0.000 2.754 -4.466) 5.247 17.116 ( 0.000 0.619 -15.064) 15.077 ======================= Grid point 150 (59/155) ======================= q-point: (-0.60 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -6.637 -0.000 18.586) 19.736 1.356 ( 3.279 0.000 -0.368) 3.300 1.439 ( -24.065 -0.000 2.833) 24.231 1.740 ( -5.139 -0.000 -1.840) 5.458 2.084 ( -2.426 -0.000 4.694) 5.284 2.202 ( 3.557 0.000 0.735) 3.632 2.339 ( 2.703 0.000 -3.996) 4.825 2.374 ( 3.069 0.000 -2.376) 3.881 2.428 ( 3.641 0.000 -4.615) 5.878 2.565 ( 2.334 0.000 2.469) 3.397 2.686 ( 9.342 0.000 1.905) 9.534 3.401 ( 1.629 0.000 -7.906) 8.072 3.683 ( -3.368 -0.000 -4.825) 5.885 3.869 ( 6.296 0.000 -5.776) 8.544 4.090 ( -14.528 -0.000 16.185) 21.748 4.902 ( 4.586 0.000 -1.995) 5.001 5.283 ( -3.569 -0.000 -5.145) 6.262 5.331 ( 7.607 0.000 -1.204) 7.701 7.228 ( -6.911 -0.000 22.344) 23.388 7.974 ( 1.323 0.000 17.506) 17.556 8.879 ( -20.501 -0.000 2.920) 20.708 10.555 ( 8.646 0.000 53.562) 54.255 10.801 ( -23.235 -0.000 4.009) 23.578 12.181 ( -16.968 -0.000 -10.539) 19.974 12.326 ( 24.082 0.000 -17.051) 29.507 12.760 ( -33.636 -0.000 13.528) 36.255 13.771 ( -7.836 -0.000 -6.646) 10.275 14.377 ( 10.375 0.000 10.098) 14.478 16.015 ( 7.502 0.000 -5.731) 9.441 16.826 ( 13.539 0.000 -10.639) 17.219 ======================= Grid point 152 (60/155) ======================= q-point: (-0.50 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -20.957 2.630 3.576) 21.422 1.195 ( -3.061 5.265 21.319) 22.172 1.415 ( 2.399 1.041 -1.205) 2.880 1.673 ( -3.238 -1.739 1.182) 3.861 2.029 ( -2.933 -0.986 6.490) 7.190 2.241 ( 0.798 0.109 -0.490) 0.942 2.367 ( 1.144 0.723 -2.263) 2.637 2.452 ( 4.284 -0.235 -4.510) 6.225 2.502 ( 3.422 -2.329 -7.156) 8.267 2.588 ( 0.794 0.090 -0.251) 0.837 2.824 ( 5.886 0.402 -1.514) 6.091 3.454 ( 4.813 -0.268 -3.202) 5.787 3.646 ( -1.409 -0.141 -1.367) 1.968 3.840 ( -12.870 0.529 12.640) 18.047 3.967 ( 4.116 -0.264 -2.338) 4.741 4.984 ( 4.577 -0.189 -3.363) 5.683 5.210 ( -4.649 -0.103 -6.448) 7.950 5.432 ( 4.003 0.006 -2.140) 4.539 7.128 ( -4.268 -0.060 22.633) 23.032 7.992 ( 0.742 -0.023 18.168) 18.183 8.589 ( -12.114 -0.051 3.348) 12.568 10.475 ( -13.475 0.021 4.265) 14.134 10.722 ( 9.976 -1.091 58.524) 59.378 11.730 ( -28.912 0.065 -5.958) 29.519 12.406 ( -7.228 1.723 9.021) 11.687 12.686 ( 11.978 -4.940 -17.833) 22.043 13.648 ( -5.750 -0.006 -5.631) 8.048 14.517 ( 5.611 0.133 10.464) 11.874 16.112 ( 3.938 0.916 -5.376) 6.727 17.032 ( 9.337 0.101 -12.376) 15.503 ======================= Grid point 153 (61/155) ======================= q-point: (-0.40 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 4.532 6.052) 7.561 1.112 ( 0.000 9.128 18.830) 20.926 1.409 ( 0.000 5.592 2.636) 6.182 1.661 ( -0.000 -2.755 2.657) 3.828 2.015 ( -0.000 -2.274 6.357) 6.752 2.244 ( 0.000 0.159 -0.375) 0.408 2.371 ( 0.000 0.878 -1.712) 1.924 2.492 ( 0.000 0.001 -4.754) 4.754 2.564 ( -0.000 -4.582 -8.933) 10.040 2.594 ( 0.000 0.176 -1.184) 1.197 2.871 ( 0.000 0.867 -3.980) 4.073 3.554 ( -0.000 -0.950 -1.418) 1.706 3.600 ( 0.000 0.144 5.153) 5.155 3.707 ( -0.000 -0.323 6.648) 6.656 4.004 ( 0.000 0.304 -1.538) 1.568 5.040 ( -0.000 -0.329 -4.024) 4.038 5.152 ( 0.000 0.244 -6.691) 6.696 5.467 ( 0.000 0.061 -2.320) 2.321 7.090 ( -0.000 -0.100 22.754) 22.754 8.000 ( -0.000 -0.093 18.407) 18.407 8.482 ( -0.000 -0.105 3.514) 3.516 10.355 ( 0.000 0.052 4.385) 4.385 10.867 ( -0.000 -4.026 69.434) 69.551 11.419 ( 0.000 0.018 -8.649) 8.649 12.344 ( -0.000 -0.074 6.705) 6.706 12.828 ( -0.000 -4.255 -18.917) 19.390 13.594 ( -0.000 -0.026 -4.879) 4.879 14.565 ( 0.000 0.249 10.546) 10.549 16.136 ( 0.000 1.699 -5.110) 5.385 17.118 ( -0.000 -0.096 -13.576) 13.577 ======================= Grid point 163 (62/155) ======================= q-point: ( 0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 142 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 0.000 5.257) 5.257 1.190 ( 0.000 0.000 24.803) 24.803 1.449 ( 0.000 0.000 -6.126) 6.126 1.638 ( 0.000 0.000 2.927) 2.927 1.999 ( 0.000 0.000 6.467) 6.467 2.247 ( 0.000 0.000 -0.565) 0.565 2.378 ( 0.000 0.000 -1.694) 1.694 2.492 ( 0.000 0.000 -4.778) 4.778 2.524 ( 0.000 0.000 -8.129) 8.129 2.596 ( 0.000 0.000 -0.941) 0.941 2.878 ( 0.000 0.000 -2.794) 2.794 3.546 ( 0.000 0.000 -1.869) 1.869 3.601 ( 0.000 0.000 5.127) 5.127 3.704 ( 0.000 0.000 6.910) 6.910 4.007 ( 0.000 0.000 -0.855) 0.855 5.038 ( 0.000 0.000 -4.015) 4.015 5.154 ( 0.000 0.000 -7.080) 7.080 5.467 ( 0.000 0.000 -2.527) 2.527 7.090 ( 0.000 0.000 22.767) 22.767 7.999 ( 0.000 0.000 18.432) 18.432 8.481 ( 0.000 0.000 3.529) 3.529 10.355 ( 0.000 0.000 4.399) 4.399 10.837 ( 0.000 0.000 68.529) 68.529 11.419 ( 0.000 0.000 -8.666) 8.666 12.344 ( 0.000 0.000 6.731) 6.731 12.795 ( 0.000 0.000 -21.627) 21.627 13.594 ( 0.000 0.000 -4.876) 4.876 14.567 ( 0.000 0.000 10.643) 10.643 16.150 ( 0.000 0.000 -5.354) 5.354 17.117 ( 0.000 0.000 -13.138) 13.138 ======================= Grid point 210 (63/155) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 0.000 0.000 17.011) 17.011 0.735 ( 0.000 0.000 18.599) 18.599 1.543 ( 0.000 0.000 28.126) 28.126 1.876 ( 0.000 0.000 2.861) 2.861 2.248 ( 0.000 0.000 -5.102) 5.102 2.251 ( 0.000 0.000 0.472) 0.472 2.353 ( 0.000 0.000 -7.802) 7.802 2.355 ( 0.000 0.000 -2.399) 2.399 2.401 ( 0.000 0.000 -8.866) 8.866 2.588 ( 0.000 0.000 -0.769) 0.769 2.919 ( 0.000 0.000 3.006) 3.006 3.624 ( 0.000 0.000 -0.442) 0.442 3.644 ( 0.000 0.000 -2.241) 2.241 3.746 ( 0.000 0.000 10.351) 10.351 3.801 ( 0.000 0.000 2.284) 2.284 4.947 ( 0.000 0.000 -7.849) 7.849 5.106 ( 0.000 0.000 -2.534) 2.534 5.432 ( 0.000 0.000 -2.401) 2.401 7.663 ( 0.000 0.000 32.296) 32.296 8.496 ( 0.000 0.000 29.144) 29.144 8.585 ( 0.000 0.000 6.065) 6.065 10.459 ( 0.000 0.000 6.300) 6.300 11.213 ( 0.000 0.000 -11.622) 11.622 11.554 ( 0.000 0.000 -20.695) 20.695 12.503 ( 0.000 0.000 8.616) 8.616 13.461 ( 0.000 0.000 -8.594) 8.594 14.743 ( 0.000 0.000 13.178) 13.178 15.184 ( 0.000 0.000 11.190) 11.190 15.922 ( 0.000 0.000 -5.700) 5.700 16.441 ( 0.000 0.000 -8.710) 8.710 ======================= Grid point 211 (64/155) ======================= q-point: ( 0.10 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 6.000 -3.114 15.679) 17.074 0.905 ( 15.532 -1.248 14.995) 21.625 1.616 ( 7.828 -1.315 25.286) 26.502 1.898 ( 2.775 0.990 1.642) 3.373 2.220 ( -3.213 -0.088 -3.781) 4.962 2.252 ( 0.053 -0.086 0.256) 0.275 2.344 ( -0.859 0.410 -5.547) 5.628 2.360 ( 0.659 0.412 -4.825) 4.888 2.410 ( 0.403 -1.108 -7.987) 8.073 2.588 ( -0.281 -0.519 -0.411) 0.719 2.843 ( -5.564 4.127 3.839) 7.920 3.519 ( -8.880 0.563 2.604) 9.271 3.630 ( 0.055 0.431 -5.672) 5.689 3.767 ( -4.775 -2.498 1.088) 5.498 3.886 ( 10.596 -2.231 9.484) 14.395 4.953 ( -0.558 0.533 -8.369) 8.404 5.137 ( 4.073 0.321 -3.302) 5.253 5.416 ( -1.737 0.220 -1.598) 2.370 7.702 ( 4.305 0.065 32.103) 32.390 8.481 ( -1.617 0.036 29.277) 29.322 8.681 ( 10.815 -0.026 5.710) 12.230 10.577 ( 13.295 -0.053 6.199) 14.669 11.340 ( 13.181 0.022 -6.474) 14.685 11.505 ( -6.306 -1.800 -19.475) 20.550 12.434 ( -7.206 0.100 14.026) 15.769 13.504 ( 4.831 0.016 -8.783) 10.024 14.686 ( -5.625 2.922 13.626) 15.028 14.909 ( -14.799 21.289 17.208) 31.118 15.885 ( -4.476 -0.538 -5.856) 7.391 16.440 ( -4.793 -7.408 -10.940) 14.055 ======================= Grid point 212 (65/155) ======================= q-point: ( 0.20 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 9.142 -4.637 13.332) 16.817 1.189 ( 14.231 -2.867 11.243) 18.362 1.803 ( 10.353 -0.411 19.562) 22.136 1.958 ( 6.577 2.174 -1.264) 7.041 2.141 ( -5.652 0.187 -2.265) 6.092 2.256 ( 0.577 0.122 -0.339) 0.680 2.313 ( -2.301 0.825 -5.354) 5.886 2.367 ( 0.281 -0.040 -3.411) 3.423 2.427 ( 0.393 -1.242 -5.712) 5.859 2.581 ( -0.929 -0.143 0.510) 1.069 2.707 ( -5.301 4.602 4.303) 8.233 3.359 ( -8.297 1.418 0.105) 8.418 3.616 ( -1.443 1.561 -4.403) 4.890 3.691 ( -5.066 -2.385 -5.689) 7.982 4.114 ( 11.739 -5.444 10.452) 16.634 4.908 ( -3.418 0.888 -6.211) 7.145 5.219 ( 4.759 0.446 -4.583) 6.622 5.368 ( -3.297 0.795 0.654) 3.454 7.800 ( 6.767 0.183 31.847) 32.559 8.444 ( -2.580 -0.041 29.214) 29.328 8.946 ( 19.044 -0.202 4.598) 19.592 10.899 ( 22.703 -0.198 5.804) 23.434 11.366 ( -10.876 -2.957 -14.457) 18.331 11.595 ( 12.242 -0.896 12.192) 17.301 12.304 ( -5.194 0.622 16.273) 17.093 13.616 ( 7.666 0.064 -9.029) 11.844 14.467 ( -5.201 21.151 13.357) 25.550 14.590 ( -10.979 3.467 12.368) 16.897 15.777 ( -8.647 -1.038 -6.280) 10.737 16.374 ( -8.447 -5.825 -12.883) 16.470 ======================= Grid point 213 (66/155) ======================= q-point: ( 0.30 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 9.969 -4.772 11.527) 15.970 1.439 ( 11.912 -3.615 7.645) 14.609 1.901 ( 2.589 1.077 8.391) 8.847 2.023 ( -7.414 0.856 -0.356) 7.472 2.094 ( 7.498 2.367 2.076) 8.132 2.230 ( -4.753 1.782 -5.382) 7.399 2.304 ( 4.815 0.498 -1.019) 4.946 2.369 ( -0.287 -0.626 -1.145) 1.336 2.437 ( -0.286 -0.235 -1.111) 1.171 2.559 ( -0.882 1.224 0.709) 1.667 2.607 ( -3.019 1.792 4.739) 5.898 3.221 ( -6.129 1.244 -3.378) 7.108 3.530 ( -6.527 -0.174 -5.021) 8.237 3.671 ( 1.101 0.799 -12.805) 12.877 4.365 ( 11.231 -6.747 10.679) 16.902 4.840 ( -3.427 0.465 -3.392) 4.844 5.262 ( -1.417 1.756 -0.177) 2.263 5.309 ( -0.375 0.351 0.835) 0.981 7.924 ( 7.490 0.237 31.988) 32.854 8.392 ( -3.455 -0.117 28.461) 28.670 9.319 ( 22.998 -0.223 2.919) 23.184 11.145 ( -12.947 -4.747 -14.097) 19.720 11.359 ( 24.018 0.190 6.258) 24.821 11.695 ( -1.222 -0.210 49.705) 49.721 12.311 ( 6.030 0.589 1.112) 6.160 13.751 ( 7.415 0.177 -8.338) 11.160 14.312 ( -0.427 10.763 5.389) 12.045 14.378 ( -6.166 7.305 5.978) 11.274 15.605 ( -12.171 -1.586 -6.935) 14.097 16.257 ( -8.695 -3.322 -14.016) 16.825 ======================= Grid point 214 (67/155) ======================= q-point: ( 0.40 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 8.765 -3.784 10.400) 14.117 1.662 ( 10.446 -3.010 4.513) 11.770 1.876 ( -7.463 1.837 2.584) 8.109 1.922 ( 0.724 0.915 2.648) 2.894 2.093 ( -6.375 1.699 -5.400) 8.526 2.157 ( 0.245 1.064 0.776) 1.340 2.351 ( -0.266 -0.120 -1.580) 1.607 2.412 ( 0.780 2.637 -1.759) 3.264 2.433 ( 4.550 -0.322 6.838) 8.220 2.538 ( -0.951 0.524 5.516) 5.621 2.573 ( -0.623 -0.479 1.262) 1.487 3.131 ( -3.339 0.704 -6.463) 7.309 3.434 ( -4.015 0.105 -11.471) 12.154 3.688 ( 1.275 0.854 -14.446) 14.527 4.590 ( 8.441 -5.597 9.626) 13.973 4.790 ( -2.046 0.075 -0.794) 2.196 5.172 ( -4.629 2.685 6.645) 8.532 5.330 ( 1.128 -0.142 -0.560) 1.268 8.046 ( 6.389 0.199 33.286) 33.894 8.327 ( -3.958 -0.134 26.561) 26.854 9.707 ( 20.113 0.177 1.556) 20.174 10.911 ( -15.481 -3.827 -15.627) 22.327 11.635 ( -3.252 0.506 66.516) 66.597 11.766 ( 19.245 0.067 7.312) 20.587 12.420 ( 5.112 0.167 -1.408) 5.305 13.847 ( 3.155 0.258 -2.947) 4.325 14.130 ( -10.083 -0.458 5.079) 11.299 14.409 ( 11.780 10.500 -8.356) 17.856 15.400 ( -11.925 -1.899 -7.641) 14.290 16.146 ( -5.600 -1.424 -14.659) 15.756 ======================= Grid point 215 (68/155) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 0.000 -0.000 9.965) 9.965 1.774 ( 0.000 -0.000 4.499) 4.499 1.810 ( 0.000 -0.000 6.278) 6.278 1.920 ( 0.000 -0.000 -4.967) 4.967 1.995 ( 0.000 -0.000 -4.118) 4.118 2.157 ( 0.000 -0.000 0.741) 0.741 2.349 ( 0.000 -0.000 -1.785) 1.785 2.395 ( 0.000 0.000 5.581) 5.581 2.493 ( 0.000 -0.000 4.651) 4.651 2.521 ( 0.000 -0.000 2.801) 2.801 2.572 ( 0.000 -0.000 2.900) 2.900 3.098 ( 0.000 -0.000 -7.729) 7.729 3.398 ( 0.000 -0.000 -14.616) 14.616 3.696 ( 0.000 -0.000 -15.045) 15.045 4.702 ( -0.000 -0.000 8.188) 8.188 4.769 ( 0.000 -0.000 0.411) 0.411 5.108 ( 0.000 -0.000 9.086) 9.086 5.341 ( 0.000 -0.000 0.013) 0.013 8.114 ( 0.000 -0.000 35.855) 35.855 8.282 ( -0.000 -0.000 23.744) 23.744 9.914 ( 0.000 -0.000 1.661) 1.661 10.761 ( 0.000 -0.000 -16.574) 16.574 11.602 ( 0.000 -0.000 70.325) 70.325 11.948 ( -0.000 -0.000 7.172) 7.172 12.464 ( 0.000 -0.000 -0.502) 0.502 13.859 ( 0.000 -0.000 6.675) 6.675 14.048 ( 0.000 -0.000 -4.774) 4.774 14.493 ( -0.000 -0.000 -10.936) 10.936 15.286 ( 0.000 -0.000 -7.892) 7.892 16.101 ( 0.000 -0.000 -14.858) 14.858 ======================= Grid point 222 (69/155) ======================= q-point: ( 0.10 0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 9.760 0.000 14.776) 17.709 1.166 ( 14.169 0.000 11.841) 18.465 1.800 ( 11.160 0.000 19.924) 22.837 1.976 ( 6.590 0.000 -1.323) 6.722 2.143 ( -5.482 -0.000 -2.284) 5.939 2.257 ( 0.844 0.000 0.227) 0.874 2.320 ( -2.256 -0.000 -5.991) 6.402 2.367 ( -0.095 -0.000 -3.642) 3.643 2.415 ( 0.542 0.000 -5.938) 5.963 2.578 ( -0.619 -0.000 0.411) 0.743 2.749 ( -6.237 -0.000 4.732) 7.829 3.372 ( -8.313 -0.000 0.481) 8.327 3.649 ( -7.127 -0.000 -0.020) 7.127 3.651 ( 1.575 0.000 -9.520) 9.650 4.067 ( 11.480 0.000 9.958) 15.197 4.915 ( -3.663 -0.000 -6.903) 7.815 5.223 ( 4.757 0.000 -4.637) 6.643 5.374 ( -3.149 -0.000 0.935) 3.285 7.802 ( 6.783 0.000 31.773) 32.489 8.444 ( -2.608 -0.000 29.065) 29.181 8.944 ( 19.001 0.000 4.591) 19.547 10.897 ( 22.530 0.000 5.640) 23.225 11.342 ( -10.972 -0.000 -17.626) 20.762 11.589 ( 12.433 0.000 14.678) 19.236 12.308 ( -5.072 -0.000 16.401) 17.167 13.617 ( 7.687 0.000 -9.000) 11.836 14.553 ( -10.573 -0.000 12.653) 16.489 14.718 ( -12.547 -0.000 8.245) 15.013 15.769 ( -8.619 -0.000 -6.010) 10.507 16.317 ( -6.301 -0.000 -10.600) 12.331 ======================= Grid point 223 (70/155) ======================= q-point: ( 0.20 0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 11.005 -1.775 13.092) 17.195 1.400 ( 12.559 -1.292 8.132) 15.018 1.912 ( 2.753 0.293 8.416) 8.859 2.033 ( -7.001 0.317 -0.486) 7.025 2.117 ( 6.245 0.688 2.874) 6.909 2.252 ( -5.275 0.822 -5.401) 7.594 2.311 ( 6.615 0.300 0.677) 6.656 2.361 ( -0.562 -0.280 -2.107) 2.199 2.424 ( 0.071 -0.771 -1.703) 1.871 2.567 ( -0.709 0.074 0.887) 1.138 2.646 ( -4.623 1.834 3.404) 6.027 3.240 ( -6.216 0.819 -2.681) 6.819 3.527 ( -6.504 -0.126 -3.590) 7.430 3.679 ( 1.458 0.247 -12.943) 13.027 4.284 ( 11.961 -2.932 9.708) 15.682 4.845 ( -3.870 0.180 -4.442) 5.894 5.283 ( 1.640 0.862 -2.562) 3.162 5.310 ( -3.281 -0.098 3.608) 4.878 7.927 ( 7.476 0.104 31.841) 32.707 8.391 ( -3.459 -0.028 28.353) 28.563 9.317 ( 23.163 -0.086 2.854) 23.338 11.093 ( -12.590 -1.687 -15.573) 20.097 11.362 ( 24.188 0.099 6.045) 24.932 11.691 ( -0.589 -0.171 51.044) 51.048 12.317 ( 5.591 0.210 1.689) 5.844 13.753 ( 7.482 0.067 -8.275) 11.157 14.339 ( -13.434 -0.054 11.185) 17.481 14.565 ( -0.741 7.817 -3.129) 8.453 15.588 ( -12.145 -0.477 -6.389) 13.731 16.210 ( -6.850 -1.930 -12.550) 14.427 ======================= Grid point 224 (71/155) ======================= q-point: ( 0.30 0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 10.395 -2.254 11.353) 15.557 1.624 ( 11.553 -1.726 4.308) 12.450 1.899 ( -7.585 1.035 2.053) 7.926 1.932 ( 0.333 0.339 2.903) 2.942 2.119 ( -6.667 1.555 -4.801) 8.361 2.162 ( -1.042 -0.298 1.526) 1.871 2.348 ( -0.615 -0.146 -1.592) 1.713 2.414 ( 0.141 -0.617 9.020) 9.043 2.460 ( 6.555 1.841 -2.208) 7.157 2.551 ( -1.066 0.615 2.616) 2.891 2.568 ( -2.750 0.140 1.192) 3.000 3.150 ( -3.098 1.387 -6.007) 6.900 3.435 ( -3.872 0.086 -9.452) 10.215 3.694 ( 0.233 -0.034 -14.830) 14.832 4.513 ( 10.855 -3.794 8.659) 14.394 4.790 ( -2.239 -0.009 -1.676) 2.797 5.211 ( -4.825 2.099 7.560) 9.211 5.324 ( 0.958 -0.585 -0.999) 1.503 8.049 ( 6.345 0.165 33.152) 33.754 8.326 ( -3.927 -0.062 26.535) 26.824 9.710 ( 20.429 0.112 1.455) 20.481 10.863 ( -13.292 -2.120 -15.459) 20.498 11.639 ( -3.505 0.096 66.895) 66.987 11.766 ( 19.245 0.035 7.136) 20.526 12.422 ( 4.933 0.105 -1.228) 5.084 13.851 ( 3.089 0.163 -2.879) 4.226 14.124 ( -9.867 -0.288 5.186) 11.150 14.550 ( 3.560 6.675 -10.282) 12.765 15.381 ( -10.807 -0.569 -7.093) 12.939 16.122 ( -4.336 -1.404 -14.048) 14.769 ======================= Grid point 225 (72/155) ======================= q-point: ( 0.40 0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 4.524 -0.399 9.979) 10.964 1.779 ( -1.175 0.585 4.417) 4.608 1.800 ( 2.489 -1.012 4.987) 5.665 1.929 ( -0.156 0.821 -3.235) 3.341 1.994 ( -3.771 -0.021 -4.755) 6.068 2.148 ( -1.417 -0.921 0.871) 1.901 2.342 ( -0.468 -0.656 -1.545) 1.742 2.402 ( -0.812 0.688 5.316) 5.421 2.497 ( -1.250 0.398 4.669) 4.850 2.522 ( -0.874 0.147 2.970) 3.100 2.573 ( 1.690 0.041 2.809) 3.278 3.112 ( 0.098 1.519 -7.951) 8.095 3.399 ( -0.145 0.069 -14.019) 14.020 3.687 ( -1.392 -1.028 -15.050) 15.150 4.690 ( 5.896 -1.200 7.739) 9.803 4.769 ( -0.209 -0.013 0.240) 0.319 5.120 ( -3.000 1.314 9.510) 10.058 5.336 ( -0.084 -0.535 -0.117) 0.554 8.114 ( -0.222 0.084 35.860) 35.860 8.282 ( 0.214 0.007 23.745) 23.746 9.913 ( -0.714 -0.052 1.686) 1.831 10.764 ( 4.366 0.344 -16.667) 17.233 11.599 ( -0.808 -0.301 70.381) 70.386 11.948 ( -0.051 0.009 7.156) 7.156 12.464 ( -0.139 -0.005 -0.494) 0.513 13.859 ( -0.297 -0.012 6.671) 6.678 14.048 ( 0.466 0.021 -4.766) 4.789 14.486 ( -10.196 -0.769 -10.386) 14.574 15.299 ( 3.240 1.409 -8.542) 9.243 16.097 ( 0.949 -0.394 -14.761) 14.797 ======================= Grid point 226 (73/155) ======================= q-point: (-0.50 0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -6.317 4.124 9.171) 11.875 1.714 ( -8.382 3.437 5.426) 10.560 1.843 ( 6.223 -2.216 3.084) 7.291 1.905 ( -0.890 -1.079 0.937) 1.684 2.068 ( 6.545 -1.456 -5.716) 8.811 2.125 ( -3.125 -3.077 -0.446) 4.408 2.346 ( 0.304 -1.166 -1.795) 2.162 2.368 ( -4.107 -1.697 -3.031) 5.378 2.448 ( -2.391 1.183 7.516) 7.975 2.538 ( 2.236 0.409 8.775) 9.064 2.581 ( -0.156 0.519 1.057) 1.188 3.132 ( 3.149 0.709 -7.468) 8.136 3.433 ( 4.168 0.029 -12.724) 13.389 3.666 ( -2.134 -1.839 -13.980) 14.261 4.676 ( -5.423 4.949 10.186) 12.557 4.788 ( 1.871 -0.181 0.123) 1.884 5.132 ( 3.878 -2.125 6.126) 7.555 5.327 ( -1.385 -0.448 -0.502) 1.539 8.044 ( -6.465 -0.120 33.424) 34.044 8.330 ( 4.030 0.171 26.624) 26.927 9.705 ( -19.705 -0.175 1.731) 19.782 10.978 ( 18.566 4.492 -16.347) 25.141 11.622 ( 2.742 -1.130 66.722) 66.788 11.764 ( -19.356 -0.070 7.261) 20.673 12.417 ( -5.319 -0.164 -1.603) 5.558 13.843 ( -3.232 -0.244 -3.027) 4.435 14.137 ( 10.209 0.431 4.916) 11.339 14.242 ( -19.969 -9.959 -5.857) 23.071 15.436 ( 12.343 2.529 -8.930) 15.443 16.164 ( 6.636 0.741 -15.028) 16.445 ======================= Grid point 227 (74/155) ======================= q-point: (-0.40 0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -8.183 6.466 9.054) 13.811 1.510 ( -10.802 5.248 6.941) 13.871 1.876 ( -2.185 -2.146 7.979) 8.547 2.007 ( 7.966 -1.171 -0.385) 8.060 2.039 ( -9.482 -4.664 1.212) 10.637 2.200 ( 5.224 -1.968 -6.004) 8.198 2.299 ( -3.177 -0.123 -1.851) 3.678 2.372 ( 1.063 -0.693 -2.556) 2.854 2.415 ( -1.524 -2.227 3.595) 4.495 2.548 ( -0.270 0.442 -0.787) 0.942 2.604 ( 3.182 0.873 6.055) 6.895 3.207 ( 5.629 -0.504 -4.614) 7.295 3.533 ( 6.472 0.204 -6.573) 9.227 3.653 ( -0.142 -1.464 -12.416) 12.502 4.478 ( -10.787 7.135 11.983) 17.631 4.832 ( 2.849 -0.561 -1.897) 3.469 5.232 ( 3.676 -1.960 0.620) 4.211 5.299 ( -1.573 -0.879 -0.695) 1.931 7.921 ( -7.517 -0.226 32.195) 33.062 8.395 ( 3.476 0.219 28.647) 28.858 9.323 ( -22.748 0.266 3.068) 22.955 11.237 ( 12.627 6.781 -11.364) 18.291 11.357 ( -22.658 0.022 6.197) 23.490 11.694 ( 2.543 -0.512 47.688) 47.759 12.299 ( -6.993 -0.836 0.032) 7.043 13.748 ( -7.306 -0.229 -8.431) 11.159 14.020 ( -16.821 -19.893 4.154) 26.380 14.364 ( 14.119 0.484 10.862) 17.820 15.636 ( 11.954 2.211 -8.042) 14.576 16.302 ( 10.183 2.279 -15.250) 18.478 ======================= Grid point 228 (75/155) ======================= q-point: (-0.30 0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -7.570 7.857 9.971) 14.781 1.252 ( -14.567 4.914 9.616) 18.134 1.810 ( -8.181 0.225 18.647) 20.364 1.909 ( -6.197 -3.972 -0.995) 7.427 2.137 ( 6.051 -0.437 -2.270) 6.478 2.254 ( 0.167 -0.006 -1.675) 1.683 2.298 ( 2.014 -1.005 -4.004) 4.593 2.365 ( -1.307 -0.434 -1.864) 2.318 2.437 ( 0.779 -0.883 -4.306) 4.464 2.563 ( 1.264 -2.650 -0.349) 2.957 2.654 ( 3.225 -0.431 2.538) 4.127 3.335 ( 8.030 -1.531 -0.778) 8.212 3.599 ( 1.175 -0.855 -4.950) 5.159 3.723 ( 7.330 1.684 -5.810) 9.504 4.216 ( -12.579 6.841 11.475) 18.349 4.891 ( 2.928 -1.188 -4.592) 5.574 5.210 ( -4.800 -0.702 -4.485) 6.607 5.350 ( 3.719 -1.424 -0.094) 3.984 7.797 ( -6.731 -0.247 32.018) 32.719 8.445 ( 2.534 0.168 29.581) 29.690 8.950 ( -19.162 0.305 4.651) 19.720 10.902 ( -22.974 0.197 6.085) 23.767 11.432 ( 9.548 5.203 -3.721) 11.493 11.618 ( -10.595 2.177 3.376) 11.331 12.288 ( 5.466 -1.473 15.893) 16.871 13.615 ( -7.623 -0.119 -9.080) 11.856 14.012 ( -6.858 -31.552 19.805) 37.879 14.585 ( 11.286 0.581 12.663) 16.973 15.800 ( 8.574 1.786 -7.100) 11.275 16.461 ( 10.623 4.531 -15.742) 19.523 ======================= Grid point 229 (76/155) ======================= q-point: (-0.20 0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -5.059 8.061 12.096) 15.391 0.942 ( -15.861 3.412 13.398) 21.041 1.654 ( -6.103 3.266 23.711) 24.701 1.869 ( -2.546 -2.617 2.125) 4.224 2.221 ( 3.312 -0.062 -2.987) 4.460 2.255 ( 0.273 0.438 -0.981) 1.108 2.326 ( -0.037 -1.828 -1.277) 2.230 2.355 ( -0.214 -0.201 -6.903) 6.909 2.436 ( -0.037 1.848 -7.437) 7.663 2.597 ( 0.729 -0.057 -0.606) 0.949 2.744 ( 3.666 -6.628 1.499) 7.721 3.500 ( 9.107 -1.724 1.764) 9.435 3.628 ( 2.181 0.124 -3.775) 4.362 3.818 ( 4.961 3.381 -0.281) 6.010 3.950 ( -12.151 5.188 9.550) 16.302 4.939 ( 1.060 -1.179 -7.257) 7.428 5.127 ( -4.442 -0.808 -3.736) 5.861 5.409 ( 1.997 -0.663 -2.010) 2.910 7.701 ( -4.231 -0.153 32.180) 32.457 8.480 ( 1.542 0.012 29.750) 29.790 8.681 ( -10.972 0.055 5.733) 12.379 10.579 ( -13.308 0.127 6.250) 14.703 11.340 ( -13.005 0.016 -5.961) 14.306 11.561 ( 5.809 5.340 -15.967) 17.811 12.430 ( 7.557 -0.373 13.880) 15.808 13.504 ( -4.806 -0.052 -8.765) 9.996 14.276 ( 2.400 -42.945 33.186) 54.326 14.737 ( 6.391 -0.446 13.768) 15.185 15.900 ( 4.419 1.412 -6.429) 7.928 16.576 ( 7.428 7.650 -16.578) 19.712 ======================= Grid point 230 (77/155) ======================= q-point: (-0.10 0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.000 6.635 14.458) 15.908 0.752 ( 0.000 2.168 17.750) 17.882 1.572 ( 0.000 3.491 27.132) 27.355 1.862 ( -0.000 -1.752 2.920) 3.406 2.249 ( -0.000 -0.221 0.321) 0.389 2.255 ( 0.000 0.850 -5.044) 5.115 2.338 ( -0.000 -1.920 -1.482) 2.425 2.355 ( 0.000 0.172 -7.785) 7.787 2.419 ( 0.000 1.930 -8.357) 8.577 2.597 ( 0.000 0.987 -1.139) 1.507 2.845 ( -0.000 -8.024 2.090) 8.292 3.617 ( -0.000 -2.444 -4.651) 5.254 3.677 ( 0.000 5.213 2.513) 5.787 3.746 ( 0.000 0.066 10.321) 10.321 3.839 ( 0.000 4.127 1.341) 4.339 4.945 ( -0.000 -0.290 -7.830) 7.836 5.097 ( -0.000 -1.053 -2.580) 2.786 5.430 ( -0.000 -0.289 -2.582) 2.598 7.663 ( -0.000 -0.063 32.312) 32.312 8.495 ( -0.000 -0.086 29.472) 29.472 8.584 ( -0.000 -0.062 6.083) 6.083 10.460 ( 0.000 0.094 6.318) 6.319 11.213 ( -0.000 -0.008 -11.623) 11.623 11.581 ( 0.000 3.387 -18.025) 18.340 12.503 ( -0.000 -0.017 8.636) 8.636 13.460 ( -0.000 -0.014 -8.588) 8.588 14.645 ( -0.000 -29.708 24.081) 38.242 14.841 ( -0.000 -16.730 19.160) 25.436 15.930 ( 0.000 0.959 -6.011) 6.087 16.571 ( 0.000 10.898 -15.554) 18.992 ======================= Grid point 233 (78/155) ======================= q-point: ( 0.20 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 10.971 0.000 11.711) 16.048 1.610 ( 11.905 0.000 4.299) 12.658 1.907 ( -7.453 -0.000 1.844) 7.678 1.934 ( 0.081 0.000 2.767) 2.768 2.135 ( -7.988 -0.000 -5.376) 9.629 2.156 ( -0.304 -0.000 2.620) 2.638 2.347 ( -0.779 -0.000 -1.813) 1.973 2.408 ( 0.768 0.000 9.629) 9.660 2.475 ( 7.292 0.000 -1.483) 7.441 2.553 ( -1.086 -0.000 1.622) 1.952 2.573 ( -4.457 -0.000 0.747) 4.519 3.163 ( -2.958 -0.000 -6.047) 6.732 3.436 ( -3.768 -0.000 -8.198) 9.022 3.692 ( -0.298 -0.000 -15.053) 15.056 4.482 ( 11.858 0.000 8.149) 14.388 4.790 ( -2.328 -0.000 -2.052) 3.103 5.229 ( -4.977 -0.000 8.364) 9.732 5.317 ( 1.034 0.000 -1.610) 1.913 8.051 ( 6.332 0.000 33.095) 33.695 8.325 ( -3.921 -0.000 26.531) 26.819 9.711 ( 20.546 0.000 1.427) 20.595 10.846 ( -12.495 -0.000 -15.447) 19.868 11.640 ( -3.602 -0.000 67.138) 67.234 11.767 ( 19.272 0.000 7.009) 20.507 12.423 ( 4.862 0.000 -1.154) 4.997 13.852 ( 3.064 0.000 -2.852) 4.186 14.121 ( -9.774 -0.000 5.225) 11.083 14.604 ( -0.085 -0.000 -10.937) 10.937 15.377 ( -10.149 -0.000 -7.123) 12.399 16.110 ( -3.669 -0.000 -13.692) 14.175 ======================= Grid point 234 (79/155) ======================= q-point: ( 0.30 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 7.117 -0.244 9.997) 12.274 1.782 ( 5.321 -0.335 4.752) 7.142 1.793 ( -3.916 0.250 3.221) 5.077 1.937 ( 1.840 0.236 -1.329) 2.282 1.995 ( -7.173 0.126 -5.725) 9.179 2.134 ( -2.482 -0.627 1.184) 2.821 2.334 ( -0.892 -0.292 -1.429) 1.709 2.411 ( -1.170 0.337 4.939) 5.087 2.503 ( -1.264 0.261 5.010) 5.173 2.524 ( -2.073 0.064 3.116) 3.743 2.573 ( 2.794 0.021 2.639) 3.844 3.135 ( 0.020 0.985 -8.447) 8.504 3.400 ( -0.170 0.087 -12.783) 12.784 3.671 ( -2.267 -0.732 -15.172) 15.358 4.674 ( 8.972 -0.668 7.067) 11.441 4.769 ( -0.166 -0.034 -0.037) 0.174 5.139 ( -4.519 0.820 10.243) 11.226 5.327 ( -0.060 -0.380 -0.435) 0.581 8.116 ( -0.361 0.052 35.867) 35.869 8.282 ( 0.346 0.004 23.746) 23.749 9.912 ( -1.147 -0.032 1.726) 2.073 10.769 ( 7.101 0.214 -16.825) 18.264 11.595 ( -1.359 -0.188 70.477) 70.490 11.948 ( -0.082 0.006 7.132) 7.132 12.464 ( -0.225 -0.003 -0.482) 0.532 13.858 ( -0.476 -0.007 6.664) 6.681 14.049 ( 0.752 0.013 -4.755) 4.814 14.475 ( -16.047 -0.457 -9.545) 18.677 15.319 ( 4.691 0.864 -9.556) 10.680 16.092 ( 1.625 -0.255 -14.594) 14.686 ======================= Grid point 235 (80/155) ======================= q-point: (-0.60 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -3.565 2.886 8.128) 9.333 1.763 ( -5.166 2.485 7.803) 9.683 1.813 ( 4.580 -1.439 2.977) 5.649 1.891 ( -2.227 -0.672 -2.319) 3.284 2.047 ( 7.032 -1.212 -6.013) 9.332 2.071 ( -6.745 -3.060 -0.767) 7.447 2.323 ( -0.941 -1.124 -1.333) 1.982 2.358 ( -3.419 -0.197 -2.895) 4.484 2.465 ( -3.270 0.757 5.622) 6.547 2.547 ( 4.332 0.586 12.276) 13.031 2.588 ( -0.471 0.373 0.752) 0.962 3.148 ( 2.448 1.066 -8.486) 8.897 3.435 ( 4.524 0.304 -13.098) 13.861 3.635 ( -2.715 -1.861 -13.530) 13.925 4.738 ( -2.348 2.757 10.030) 10.663 4.784 ( 1.707 -0.230 0.755) 1.880 5.108 ( 2.353 -0.943 6.157) 6.658 5.319 ( -1.501 -0.561 -0.624) 1.719 8.043 ( -6.543 -0.036 33.519) 34.151 8.332 ( 4.109 0.123 26.696) 27.011 9.702 ( -19.366 -0.108 1.909) 19.460 11.043 ( 21.733 3.280 -17.908) 28.351 11.602 ( 1.751 -1.196 67.858) 67.891 11.764 ( -19.474 -0.034 7.116) 20.733 12.415 ( -5.475 -0.100 -1.735) 5.744 13.840 ( -3.274 -0.128 -3.095) 4.507 14.113 ( -25.754 -5.792 -3.819) 26.672 14.144 ( 10.393 0.148 4.764) 11.434 15.472 ( 12.132 1.760 -10.204) 15.949 16.171 ( 7.281 0.211 -15.138) 16.799 ======================= Grid point 236 (81/155) ======================= q-point: (-0.50 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -5.913 6.418 6.420) 10.834 1.600 ( -9.437 5.897 6.605) 12.941 1.835 ( -2.045 -2.968 7.006) 7.879 1.949 ( -10.851 -6.445 0.981) 12.659 1.988 ( 8.260 -1.232 -0.984) 8.409 2.172 ( 5.850 -1.435 -6.304) 8.719 2.299 ( -2.025 -0.032 -1.929) 2.797 2.342 ( 0.457 -2.045 -2.025) 2.914 2.400 ( -3.680 -0.233 4.837) 6.082 2.561 ( -1.106 0.845 -2.172) 2.580 2.625 ( 4.620 1.651 8.088) 9.459 3.205 ( 4.724 0.100 -5.824) 7.499 3.539 ( 6.243 0.709 -7.940) 10.125 3.625 ( 1.159 -2.115 -11.659) 11.906 4.577 ( -10.933 5.204 13.228) 17.933 4.823 ( 2.483 -0.460 -0.655) 2.609 5.203 ( 5.386 -1.524 0.563) 5.626 5.284 ( -2.859 -0.989 -1.564) 3.406 7.918 ( -7.555 -0.134 32.372) 33.242 8.399 ( 3.522 0.228 28.850) 29.065 9.327 ( -22.515 0.206 3.264) 22.752 11.333 ( -12.539 2.964 -0.367) 12.889 11.377 ( 4.252 4.625 -3.040) 6.979 11.674 ( 4.055 -2.075 46.609) 46.831 12.286 ( -8.468 -0.813 -1.272) 8.602 13.736 ( -18.521 -10.095 1.941) 21.183 13.748 ( -13.116 -4.783 -3.708) 14.445 14.372 ( 14.314 0.467 10.801) 17.938 15.669 ( 11.563 1.873 -9.231) 14.914 16.328 ( 10.921 1.053 -15.841) 19.270 ======================= Grid point 237 (82/155) ======================= q-point: (-0.40 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -5.594 9.205 6.229) 12.443 1.337 ( -15.473 5.601 7.330) 18.014 1.802 ( -6.120 -1.638 17.260) 18.386 1.838 ( -4.190 -4.625 0.273) 6.246 2.127 ( 6.287 -0.861 -2.356) 6.768 2.255 ( 1.870 -0.005 -3.476) 3.947 2.284 ( 0.543 -0.723 -2.027) 2.220 2.347 ( -2.497 -2.224 2.472) 4.158 2.393 ( 2.299 -3.229 -4.697) 6.145 2.542 ( -0.449 0.080 -3.795) 3.822 2.677 ( 3.113 2.376 2.194) 4.488 3.314 ( 7.486 -1.050 -1.640) 7.735 3.586 ( 1.135 -0.784 -5.760) 5.922 3.744 ( 9.374 1.047 -5.351) 10.845 4.314 ( -14.056 5.280 12.791) 19.725 4.874 ( 2.613 -0.849 -2.952) 4.033 5.199 ( -4.979 -0.645 -4.384) 6.665 5.326 ( 4.386 -1.619 -1.119) 4.807 7.793 ( -6.703 -0.197 32.191) 32.882 8.449 ( 2.515 0.268 30.010) 30.116 8.954 ( -19.314 0.280 4.770) 19.896 10.905 ( -23.087 0.108 6.266) 23.923 11.513 ( 2.456 4.376 15.995) 16.764 11.675 ( -2.303 5.534 -13.967) 15.199 12.254 ( 5.374 -2.961 15.392) 16.570 13.544 ( -16.110 -25.889 22.438) 37.859 13.614 ( -7.421 -0.544 -8.956) 11.644 14.595 ( 11.341 0.645 12.592) 16.959 15.829 ( 8.380 1.822 -8.157) 11.836 16.513 ( 11.309 2.209 -17.110) 20.628 ======================= Grid point 238 (83/155) ======================= q-point: (-0.30 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -6.721 8.509 9.252) 14.254 1.015 ( -13.237 6.671 9.175) 17.433 1.708 ( -3.348 3.033 20.890) 21.373 1.821 ( -2.144 -3.258 3.561) 5.281 2.213 ( 2.688 -1.130 -1.444) 3.254 2.267 ( 1.044 0.956 -2.573) 2.937 2.290 ( -1.234 -2.482 2.789) 3.932 2.350 ( 0.714 -0.423 -6.939) 6.988 2.450 ( 1.154 -0.989 -6.663) 6.834 2.557 ( 0.801 -3.720 -2.715) 4.675 2.701 ( 1.684 1.203 -1.709) 2.684 3.472 ( 8.611 -1.762 0.655) 8.814 3.628 ( 3.792 -0.194 -2.235) 4.406 3.870 ( 5.738 3.106 0.028) 6.524 4.028 ( -13.810 4.243 9.779) 17.446 4.921 ( 1.627 -1.042 -5.906) 6.214 5.113 ( -4.847 -0.970 -4.367) 6.596 5.396 ( 2.389 -0.960 -2.721) 3.746 7.698 ( -4.140 -0.165 32.284) 32.549 8.482 ( 1.461 0.179 30.417) 30.453 8.682 ( -11.211 0.048 5.793) 12.620 10.581 ( -13.299 0.140 6.318) 14.724 11.340 ( -13.071 0.079 -5.648) 14.239 11.673 ( 5.538 8.889 -9.917) 14.423 12.420 ( 8.494 -1.035 13.699) 16.152 13.501 ( -4.743 -0.864 -7.490) 8.908 13.611 ( -6.468 -38.472 38.984) 55.151 14.743 ( 6.093 0.658 13.335) 14.676 15.926 ( 4.339 1.752 -7.345) 8.709 16.662 ( 7.787 3.531 -18.894) 20.739 ======================= Grid point 239 (84/155) ======================= q-point: (-0.20 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 3.594 15.615) 16.023 0.853 ( 0.000 11.006 9.219) 14.357 1.643 ( 0.000 5.164 24.725) 25.259 1.824 ( -0.000 -2.919 3.180) 4.316 2.242 ( -0.000 -0.891 0.002) 0.891 2.273 ( 0.000 1.387 -4.929) 5.121 2.298 ( -0.000 -3.015 2.144) 3.699 2.358 ( 0.000 0.173 -7.756) 7.758 2.451 ( 0.000 1.707 -7.893) 8.075 2.597 ( -0.000 -2.509 -1.642) 2.999 2.729 ( -0.000 -4.191 -1.744) 4.539 3.576 ( -0.000 -2.602 -4.034) 4.800 3.748 ( 0.000 0.110 10.240) 10.240 3.759 ( 0.000 4.673 3.415) 5.788 3.910 ( 0.000 4.435 0.589) 4.474 4.939 ( -0.000 -0.472 -7.781) 7.795 5.076 ( -0.000 -1.428 -2.867) 3.203 5.423 ( -0.000 -0.622 -3.079) 3.141 7.661 ( -0.000 -0.103 32.353) 32.353 8.495 ( 0.000 0.038 30.217) 30.217 8.583 ( -0.000 -0.101 6.129) 6.129 10.462 ( 0.000 0.152 6.366) 6.368 11.213 ( -0.000 -0.012 -11.628) 11.628 11.662 ( 0.000 6.987 -11.286) 13.274 12.502 ( -0.000 -0.027 8.689) 8.690 13.460 ( -0.000 -0.023 -8.572) 8.572 13.915 ( -0.000 -48.390 47.151) 67.563 14.793 ( 0.000 0.306 13.699) 13.703 15.951 ( 0.000 1.614 -6.785) 6.975 16.700 ( 0.000 5.430 -19.648) 20.385 ======================= Grid point 244 (85/155) ======================= q-point: ( 0.30 0.30 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -2.129 -0.000 7.724) 8.012 1.784 ( -3.078 -0.000 11.024) 11.445 1.800 ( 3.914 0.000 1.449) 4.174 1.886 ( -3.608 -0.000 -4.635) 5.874 2.031 ( 0.465 0.000 -4.467) 4.491 2.049 ( -1.730 -0.000 -2.216) 2.811 2.314 ( -1.116 -0.000 -1.068) 1.545 2.357 ( -3.306 -0.000 -3.020) 4.478 2.471 ( -3.818 -0.000 4.696) 6.052 2.552 ( 5.230 0.000 13.791) 14.749 2.591 ( -0.518 -0.000 0.648) 0.830 3.158 ( 2.019 0.000 -8.947) 9.172 3.439 ( 4.829 0.000 -13.062) 13.926 3.618 ( -3.003 -0.000 -13.359) 13.692 4.761 ( -0.789 -0.000 10.144) 10.175 4.781 ( 1.533 0.000 0.591) 1.643 5.101 ( 1.423 0.000 6.366) 6.523 5.314 ( -1.504 -0.000 -0.729) 1.671 8.042 ( -6.578 -0.000 33.552) 34.190 8.333 ( 4.144 0.000 26.729) 27.048 9.701 ( -19.235 -0.000 1.984) 19.337 11.070 ( 23.262 0.000 -19.008) 30.040 11.592 ( 1.064 0.000 68.760) 68.768 11.763 ( -19.511 -0.000 7.061) 20.750 12.414 ( -5.530 -0.000 -1.779) 5.809 13.839 ( -3.265 -0.000 -3.127) 4.521 14.065 ( -28.133 -0.000 -3.145) 28.308 14.146 ( 10.764 0.000 4.819) 11.793 15.487 ( 11.948 0.000 -10.725) 16.056 16.172 ( 7.510 0.000 -15.145) 16.905 ======================= Grid point 245 (86/155) ======================= q-point: (-0.60 0.30 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -3.696 3.192 4.375) 6.557 1.687 ( -7.742 4.544 8.947) 12.674 1.789 ( -2.941 -2.515 2.631) 4.679 1.856 ( -12.295 -4.312 2.559) 13.278 1.972 ( 8.665 -0.590 -1.525) 8.817 2.157 ( 5.908 -0.507 -6.218) 8.592 2.295 ( -1.341 -0.292 -0.601) 1.498 2.326 ( -0.514 -0.248 -3.161) 3.212 2.397 ( -4.361 -0.132 5.042) 6.668 2.570 ( -1.306 0.289 -2.296) 2.657 2.647 ( 5.335 0.826 9.182) 10.652 3.207 ( 3.969 0.129 -6.564) 7.672 3.557 ( 6.184 1.574 -9.214) 11.208 3.590 ( 1.930 -2.210 -10.611) 11.009 4.635 ( -11.341 1.921 14.095) 18.193 4.818 ( 2.447 -0.193 -0.052) 2.455 5.186 ( 6.418 -0.571 0.335) 6.452 5.271 ( -3.545 -0.448 -2.050) 4.120 7.916 ( -7.584 -0.041 32.469) 33.343 8.401 ( 3.560 0.098 28.984) 29.202 9.329 ( -22.380 0.076 3.404) 22.637 11.346 ( -25.770 0.103 6.035) 26.468 11.472 ( 21.347 4.917 -16.183) 27.235 11.631 ( 2.889 -2.787 53.693) 53.843 12.276 ( -9.813 -0.358 -2.203) 10.064 13.578 ( -28.526 -5.363 8.199) 30.162 13.743 ( -7.224 -0.076 -8.569) 11.209 14.377 ( 14.370 0.176 10.702) 17.918 15.690 ( 11.268 0.728 -9.983) 15.072 16.338 ( 11.213 0.280 -16.035) 19.569 ======================= Grid point 246 (87/155) ======================= q-point: (-0.50 0.30 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -3.584 8.056 2.644) 9.205 1.416 ( -17.474 3.856 4.789) 18.524 1.751 ( -4.389 -3.695 9.993) 11.523 1.777 ( -1.590 -3.592 9.080) 9.893 2.113 ( 6.173 -0.726 -2.456) 6.683 2.250 ( 3.985 -0.573 -5.058) 6.465 2.274 ( -1.664 -0.838 1.425) 2.346 2.317 ( -1.237 -0.353 0.553) 1.400 2.358 ( 0.274 -1.726 -4.141) 4.495 2.548 ( -0.797 0.447 -4.241) 4.339 2.714 ( 3.516 1.941 2.560) 4.762 3.302 ( 6.926 -0.519 -2.220) 7.292 3.574 ( 0.937 -0.615 -6.493) 6.589 3.756 ( 11.009 0.484 -4.801) 12.020 4.377 ( -15.549 2.700 14.016) 21.107 4.865 ( 2.575 -0.336 -1.900) 3.218 5.191 ( -5.346 -0.334 -4.219) 6.818 5.303 ( 5.175 -1.130 -2.140) 5.713 7.791 ( -6.694 -0.101 32.311) 32.997 8.453 ( 2.522 0.207 30.349) 30.455 8.958 ( -19.439 0.161 4.900) 20.048 10.906 ( -23.090 0.043 6.349) 23.947 11.559 ( -6.544 1.562 25.642) 26.510 11.791 ( 10.718 8.226 -23.120) 26.778 12.191 ( 2.861 -4.868 16.076) 17.039 13.214 ( -21.719 -14.855 23.217) 35.092 13.612 ( -7.405 -0.076 -9.347) 11.924 14.604 ( 11.357 0.368 12.473) 16.873 15.853 ( 8.194 1.135 -9.014) 12.234 16.536 ( 11.442 0.808 -17.581) 20.992 ======================= Grid point 247 (88/155) ======================= q-point: (-0.40 0.30 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -15.438 3.980 9.181) 18.397 1.167 ( -3.440 10.816 2.467) 11.615 1.729 ( -0.575 -0.639 14.583) 14.608 1.775 ( -1.689 -2.488 9.677) 10.133 2.183 ( 0.820 -2.318 2.019) 3.182 2.254 ( -1.164 -1.571 3.289) 3.826 2.288 ( 1.769 1.346 -3.604) 4.235 2.340 ( 1.824 -0.867 -6.775) 7.070 2.401 ( 1.589 -3.764 -7.370) 8.426 2.535 ( -0.408 0.196 -5.221) 5.241 2.739 ( 1.600 2.731 -2.190) 3.849 3.447 ( 7.966 -1.316 -0.128) 8.075 3.622 ( 4.669 -0.532 -1.283) 4.871 3.913 ( 7.136 2.343 0.284) 7.516 4.078 ( -15.821 2.135 11.189) 19.495 4.908 ( 1.907 -0.523 -4.956) 5.336 5.099 ( -5.112 -0.781 -4.927) 7.142 5.381 ( 2.769 -0.873 -3.521) 4.563 7.696 ( -4.077 -0.118 32.372) 32.628 8.486 ( 1.412 0.245 31.017) 31.050 8.683 ( -11.435 0.026 5.871) 12.854 10.583 ( -13.263 0.104 6.377) 14.717 11.342 ( -13.273 0.080 -5.659) 14.429 11.841 ( 6.048 12.377 -3.523) 14.219 12.389 ( 10.620 -3.453 14.015) 17.920 13.075 ( -12.883 -27.542 37.722) 48.451 13.503 ( -4.779 -0.075 -8.901) 10.103 14.753 ( 6.046 0.511 13.192) 14.520 15.952 ( 4.261 1.422 -8.253) 9.396 16.698 ( 7.565 1.309 -19.487) 20.945 ======================= Grid point 248 (89/155) ======================= q-point: (-0.30 0.30 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.000 3.775 13.077) 13.611 1.043 ( 0.000 12.684 4.190) 13.358 1.717 ( 0.000 3.512 22.460) 22.733 1.775 ( -0.000 -3.111 3.704) 4.837 2.210 ( -0.000 -3.455 3.319) 4.791 2.257 ( -0.000 -1.693 2.948) 3.399 2.296 ( 0.000 1.516 -4.778) 5.013 2.359 ( -0.000 -0.043 -7.805) 7.805 2.448 ( -0.000 -3.098 -7.659) 8.262 2.537 ( -0.000 -1.998 -4.956) 5.343 2.731 ( 0.000 2.528 -3.642) 4.433 3.538 ( -0.000 -2.235 -3.956) 4.544 3.750 ( 0.000 0.114 10.138) 10.139 3.817 ( 0.000 2.664 5.372) 5.997 3.971 ( 0.000 3.190 1.114) 3.379 4.931 ( -0.000 -0.475 -7.719) 7.734 5.055 ( -0.000 -1.183 -3.445) 3.642 5.411 ( -0.000 -0.764 -3.766) 3.842 7.660 ( -0.000 -0.103 32.403) 32.404 8.497 ( 0.000 0.199 30.991) 30.992 8.581 ( -0.000 -0.102 6.185) 6.186 10.464 ( 0.000 0.152 6.426) 6.427 11.212 ( -0.000 -0.012 -11.633) 11.633 11.803 ( 0.000 10.978 -3.159) 11.424 12.502 ( -0.000 -0.027 8.755) 8.755 13.228 ( -0.000 -38.300 48.429) 61.744 13.460 ( -0.000 -0.023 -8.552) 8.552 14.801 ( 0.000 0.599 13.453) 13.466 15.977 ( 0.000 1.627 -7.714) 7.884 16.755 ( 0.000 1.987 -20.477) 20.573 ======================= Grid point 255 (90/155) ======================= q-point: (-0.60 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -1.305 -0.000 -0.085) 1.308 1.444 ( -20.368 -0.000 3.763) 20.713 1.728 ( -2.157 -0.000 19.944) 20.060 1.731 ( -1.684 -0.000 1.107) 2.015 2.107 ( 6.192 0.000 -2.504) 6.679 2.244 ( 4.412 0.000 -5.514) 7.062 2.265 ( -2.220 -0.000 3.002) 3.734 2.330 ( 0.858 0.000 -5.221) 5.291 2.333 ( -2.046 -0.000 0.568) 2.124 2.552 ( -0.833 -0.000 -4.204) 4.286 2.730 ( 3.688 0.000 2.783) 4.621 3.298 ( 6.683 0.000 -2.427) 7.110 3.569 ( 0.813 0.000 -6.793) 6.842 3.760 ( 11.653 0.000 -4.564) 12.515 4.398 ( -16.175 -0.000 14.523) 21.738 4.862 ( 2.605 0.000 -1.561) 3.037 5.188 ( -5.593 -0.000 -4.099) 6.934 5.293 ( 5.592 0.000 -2.612) 6.172 7.790 ( -6.693 -0.000 32.353) 33.038 8.455 ( 2.529 0.000 30.479) 30.584 8.959 ( -19.487 -0.000 4.956) 20.108 10.906 ( -23.081 -0.000 6.372) 23.944 11.570 ( -8.926 -0.000 26.155) 27.636 11.877 ( 19.496 0.000 -27.606) 33.796 12.135 ( -2.837 -0.000 20.292) 20.489 13.095 ( -23.648 -0.000 23.290) 33.191 13.611 ( -7.386 -0.000 -9.373) 11.933 14.606 ( 11.355 0.000 12.414) 16.824 15.863 ( 8.119 0.000 -9.341) 12.376 16.542 ( 11.459 0.000 -17.680) 21.069 ======================= Grid point 257 (91/155) ======================= q-point: (-0.50 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -17.089 1.535 7.729) 18.819 1.311 ( -0.712 6.008 -2.135) 6.416 1.710 ( 0.022 -0.780 14.329) 14.350 1.730 ( -0.769 -2.876 12.064) 12.426 2.158 ( -0.397 -0.653 4.144) 4.214 2.239 ( -0.414 -0.418 1.605) 1.709 2.305 ( 2.366 0.442 -4.068) 4.726 2.330 ( 1.835 0.145 -7.019) 7.256 2.356 ( 0.880 -1.908 -7.261) 7.559 2.540 ( -0.461 0.233 -5.246) 5.271 2.773 ( 1.782 1.249 -2.219) 3.108 3.432 ( 7.426 -0.523 -0.574) 7.467 3.615 ( 5.179 -0.287 -0.739) 5.239 3.940 ( 8.345 0.894 0.222) 8.396 4.098 ( -17.333 0.572 12.539) 21.401 4.903 ( 1.939 -0.127 -4.508) 4.908 5.090 ( -5.236 -0.299 -5.243) 7.416 5.371 ( 3.006 -0.355 -4.070) 5.072 7.694 ( -4.051 -0.042 32.421) 32.673 8.489 ( 1.394 0.113 31.371) 31.402 8.683 ( -11.565 0.007 5.923) 12.994 10.584 ( -13.233 0.038 6.410) 14.704 11.343 ( -13.420 0.032 -5.746) 14.598 12.057 ( 8.455 14.399 -3.200) 17.002 12.282 ( 11.753 -10.732 20.007) 25.565 12.773 ( -17.786 -9.740 32.062) 37.937 13.503 ( -4.742 -0.020 -8.921) 10.103 14.758 ( 6.020 0.175 13.074) 14.394 15.968 ( 4.212 0.545 -8.809) 9.779 16.710 ( 7.414 0.322 -19.575) 20.935 ======================= Grid point 258 (92/155) ======================= q-point: (-0.40 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 2.478 11.024) 11.299 1.234 ( 0.000 10.716 -0.530) 10.729 1.732 ( -0.000 -2.076 4.317) 4.791 1.734 ( -0.000 -1.536 22.490) 22.543 2.157 ( -0.000 -2.244 6.836) 7.195 2.241 ( -0.000 -0.547 0.643) 0.844 2.318 ( 0.000 1.224 -4.315) 4.485 2.356 ( -0.000 -0.348 -8.224) 8.232 2.385 ( -0.000 -3.463 -8.560) 9.234 2.533 ( 0.000 0.374 -5.702) 5.714 2.773 ( 0.000 2.345 -3.977) 4.617 3.508 ( -0.000 -1.465 -3.910) 4.176 3.751 ( 0.000 0.072 10.055) 10.056 3.845 ( 0.000 1.006 7.030) 7.101 4.010 ( 0.000 1.705 2.096) 2.702 4.925 ( -0.000 -0.295 -7.670) 7.675 5.041 ( -0.000 -0.639 -4.022) 4.072 5.400 ( -0.000 -0.530 -4.390) 4.422 7.658 ( -0.000 -0.063 32.444) 32.444 8.500 ( 0.000 0.183 31.549) 31.549 8.580 ( -0.000 -0.063 6.230) 6.230 10.466 ( 0.000 0.094 6.474) 6.475 11.212 ( -0.000 -0.008 -11.636) 11.636 12.011 ( 0.000 15.410 2.568) 15.622 12.502 ( -0.000 -0.016 8.808) 8.808 12.705 ( -0.000 -28.402 44.255) 52.584 13.459 ( -0.000 -0.014 -8.536) 8.536 14.809 ( 0.000 0.331 13.301) 13.305 15.999 ( 0.000 1.010 -8.455) 8.515 16.774 ( 0.000 0.613 -20.513) 20.522 ======================= Grid point 268 (93/155) ======================= q-point: ( 0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 142 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 0.000 0.000 10.220) 10.220 1.334 ( 0.000 0.000 -4.440) 4.440 1.705 ( 0.000 0.000 24.713) 24.713 1.715 ( 0.000 0.000 4.609) 4.609 2.143 ( 0.000 0.000 7.256) 7.256 2.237 ( 0.000 0.000 -0.013) 0.013 2.330 ( 0.000 0.000 -3.201) 3.201 2.351 ( -0.000 -0.000 -9.328) 9.328 2.356 ( 0.000 0.000 -8.527) 8.527 2.537 ( 0.000 0.000 -5.627) 5.627 2.793 ( 0.000 0.000 -4.057) 4.057 3.495 ( 0.000 0.000 -3.873) 3.873 3.752 ( 0.000 0.000 10.023) 10.023 3.853 ( 0.000 0.000 7.679) 7.679 4.023 ( 0.000 0.000 2.533) 2.533 4.922 ( 0.000 0.000 -7.651) 7.651 5.036 ( 0.000 0.000 -4.260) 4.260 5.396 ( 0.000 0.000 -4.646) 4.646 7.658 ( 0.000 0.000 32.460) 32.460 8.501 ( 0.000 0.000 31.751) 31.751 8.579 ( 0.000 0.000 6.247) 6.247 10.467 ( 0.000 0.000 6.492) 6.492 11.212 ( 0.000 0.000 -11.638) 11.638 12.246 ( 0.000 0.000 -32.818) 32.818 12.368 ( -0.000 -0.000 79.575) 79.575 12.501 ( 0.000 0.000 8.828) 8.828 13.459 ( 0.000 0.000 -8.530) 8.530 14.811 ( 0.000 0.000 13.228) 13.228 16.007 ( 0.000 0.000 -8.736) 8.736 16.778 ( 0.000 0.000 -20.468) 20.468 ======================= Grid point 315 (94/155) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.000 0.000 17.293) 17.293 1.096 ( 0.000 0.000 18.163) 18.163 1.867 ( 0.000 0.000 1.056) 1.056 1.947 ( 0.000 0.000 4.288) 4.288 2.064 ( 0.000 0.000 -13.017) 13.017 2.214 ( 0.000 0.000 -2.725) 2.725 2.231 ( 0.000 0.000 -4.864) 4.864 2.300 ( 0.000 0.000 2.633) 2.633 2.308 ( 0.000 0.000 -2.247) 2.247 2.560 ( 0.000 0.000 -2.141) 2.141 3.064 ( 0.000 0.000 9.894) 9.894 3.516 ( 0.000 0.000 -6.094) 6.094 3.702 ( 0.000 0.000 3.740) 3.740 3.830 ( 0.000 0.000 0.656) 0.656 3.983 ( 0.000 0.000 13.356) 13.356 4.762 ( 0.000 0.000 -10.918) 10.918 5.079 ( 0.000 0.000 0.281) 0.281 5.360 ( 0.000 0.000 -4.969) 4.969 8.267 ( 0.000 0.000 27.089) 27.089 8.711 ( 0.000 0.000 6.070) 6.070 9.133 ( 0.000 0.000 34.759) 34.759 10.581 ( 0.000 0.000 5.836) 5.836 10.987 ( 0.000 0.000 -10.801) 10.801 11.080 ( 0.000 0.000 -27.298) 27.298 12.678 ( 0.000 0.000 9.179) 9.179 13.271 ( 0.000 0.000 -10.400) 10.400 15.023 ( 0.000 0.000 14.882) 14.882 15.432 ( 0.000 0.000 13.725) 13.725 15.779 ( 0.000 0.000 -8.897) 8.897 16.239 ( 0.000 0.000 -11.695) 11.695 ======================= Grid point 316 (95/155) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 4.895 -1.125 16.496) 17.244 1.213 ( 11.402 -0.459 16.159) 19.782 1.880 ( 2.152 -0.321 0.861) 2.340 1.955 ( 1.047 0.883 0.905) 1.642 2.090 ( 2.124 -0.249 -10.343) 10.561 2.197 ( -3.441 -0.201 -5.853) 6.793 2.234 ( 1.794 -0.052 -1.255) 2.190 2.311 ( 0.994 0.274 0.049) 1.032 2.321 ( 1.576 -0.813 0.930) 2.002 2.569 ( 0.717 -0.360 -1.656) 1.840 2.993 ( -5.455 4.056 9.905) 12.013 3.481 ( -3.530 1.326 -6.835) 7.806 3.609 ( -8.821 -1.136 4.143) 9.812 3.783 ( -6.114 -1.486 0.145) 6.294 4.096 ( 10.006 -2.061 11.565) 15.431 4.772 ( 0.763 -0.101 -10.059) 10.088 5.102 ( 2.995 0.507 0.093) 3.039 5.359 ( 0.076 0.435 -4.268) 4.291 8.305 ( 4.154 0.007 27.251) 27.566 8.797 ( 9.710 -0.037 5.449) 11.135 9.120 ( -1.636 -0.367 34.775) 34.815 10.697 ( 12.820 -0.131 5.448) 13.930 11.051 ( -4.120 -2.197 -25.925) 26.342 11.149 ( 17.713 -0.072 -10.742) 20.716 12.690 ( 1.300 0.022 11.647) 11.719 13.312 ( 4.596 0.018 -10.476) 11.440 14.971 ( -5.832 0.510 14.963) 16.068 15.248 ( -14.269 11.189 17.365) 25.107 15.740 ( -4.522 -0.279 -8.827) 9.922 16.203 ( -5.290 -2.244 -13.168) 14.367 ======================= Grid point 317 (96/155) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 8.152 -1.840 14.729) 16.934 1.420 ( 9.981 -1.514 12.260) 15.881 1.957 ( 3.269 2.019 0.827) 3.930 1.977 ( 5.859 -0.175 -3.929) 7.057 2.093 ( -3.022 0.615 -2.661) 4.074 2.149 ( -1.033 0.521 -9.430) 9.501 2.259 ( 0.921 -0.058 -0.292) 0.968 2.321 ( 0.157 -0.450 -2.238) 2.289 2.387 ( 4.899 -0.534 4.237) 6.499 2.582 ( 0.226 -0.316 -0.545) 0.669 2.845 ( -6.826 4.543 8.980) 12.160 3.361 ( -8.741 2.076 -2.831) 9.420 3.484 ( -4.908 0.231 -3.805) 6.215 3.646 ( -10.331 -0.465 -1.450) 10.442 4.316 ( 11.045 -5.769 9.874) 15.898 4.780 ( -0.293 -0.915 -6.660) 6.729 5.169 ( 4.895 0.709 -0.449) 4.967 5.354 ( 0.067 1.259 -2.234) 2.565 8.402 ( 6.767 -0.053 27.760) 28.573 9.033 ( 16.700 -0.255 3.472) 17.060 9.083 ( -2.990 -0.504 34.645) 34.777 10.902 ( -3.067 -3.346 -18.717) 19.259 11.077 ( 17.342 -0.435 0.692) 17.361 11.552 ( 26.885 -0.082 -9.237) 28.427 12.723 ( 2.588 0.168 18.826) 19.004 13.422 ( 7.867 0.118 -10.443) 13.075 14.794 ( -12.885 8.120 17.812) 23.436 14.870 ( -16.135 7.115 16.967) 24.472 15.629 ( -8.621 -0.486 -8.571) 12.167 16.094 ( -8.842 -2.019 -15.611) 18.055 ======================= Grid point 318 (97/155) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 9.500 -2.232 12.938) 16.206 1.574 ( 6.578 -2.423 6.914) 9.847 1.969 ( 0.920 0.671 -0.520) 1.252 2.008 ( -5.065 0.398 -1.805) 5.391 2.084 ( 0.411 2.900 -4.785) 5.611 2.143 ( 4.126 1.841 -3.229) 5.554 2.275 ( 1.711 0.711 -1.097) 2.154 2.325 ( 0.114 -0.127 -2.709) 2.714 2.478 ( 4.681 -0.205 4.331) 6.380 2.574 ( -0.724 0.980 0.706) 1.408 2.720 ( -4.075 0.948 7.065) 8.211 3.183 ( -8.966 2.031 -1.438) 9.305 3.425 ( -2.908 0.663 -10.978) 11.376 3.450 ( -10.335 1.471 -3.621) 11.049 4.550 ( 9.439 -7.418 7.920) 14.383 4.782 ( -0.538 -1.506 -2.486) 2.956 5.245 ( 3.997 0.880 0.144) 4.096 5.343 ( 0.231 1.841 0.690) 1.979 8.532 ( 7.951 -0.182 28.603) 29.688 9.022 ( -4.477 -0.342 34.166) 34.460 9.359 ( 20.021 -0.404 0.287) 20.027 10.761 ( -13.087 -3.951 -23.022) 26.775 11.502 ( 26.780 0.097 8.132) 27.987 12.014 ( 24.293 -0.280 -5.659) 24.945 12.777 ( 3.978 0.292 31.010) 31.266 13.573 ( 9.532 0.253 -9.504) 13.463 14.465 ( -10.376 12.887 14.104) 21.741 14.585 ( -16.939 0.135 11.911) 20.708 15.453 ( -11.799 -0.608 -7.966) 14.249 15.948 ( -8.964 -1.328 -17.254) 19.489 ======================= Grid point 319 (98/155) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 8.523 -2.349 11.735) 14.692 1.702 ( 6.267 -2.309 1.342) 6.812 1.915 ( -4.867 0.576 -0.026) 4.901 1.985 ( 0.235 0.649 2.217) 2.322 1.994 ( -5.263 2.478 -3.046) 6.566 2.171 ( 0.102 2.269 -0.194) 2.279 2.302 ( 1.162 0.577 -3.219) 3.471 2.325 ( 0.390 1.704 -3.871) 4.248 2.539 ( 2.232 0.226 2.635) 3.460 2.578 ( 2.127 0.062 0.459) 2.177 2.696 ( 0.266 -1.946 7.884) 8.125 3.040 ( -5.575 1.495 -2.936) 6.476 3.246 ( -8.975 1.804 -7.356) 11.743 3.407 ( -0.405 0.634 -13.467) 13.488 4.739 ( 5.717 -5.693 5.294) 9.650 4.786 ( -0.197 -1.155 0.433) 1.249 5.273 ( 0.668 2.105 3.872) 4.458 5.347 ( 1.361 0.449 1.707) 2.228 8.674 ( 8.059 -0.265 29.621) 30.699 8.933 ( -6.028 -0.046 33.316) 33.857 9.706 ( 18.694 -0.081 -2.617) 18.877 10.539 ( -14.789 -2.699 -21.552) 26.277 11.924 ( 19.646 0.020 8.874) 21.557 12.340 ( 12.143 -0.246 -2.688) 12.439 12.851 ( 4.225 0.142 48.060) 48.245 13.748 ( 11.117 0.250 -6.183) 12.723 14.269 ( -16.862 0.517 7.506) 18.464 14.286 ( -2.908 7.124 -1.721) 7.885 15.253 ( -10.656 -0.650 -6.387) 12.441 15.824 ( -5.657 -0.669 -17.834) 18.722 ======================= Grid point 320 (99/155) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 0.000 -0.000 11.163) 11.163 1.830 ( 0.000 -0.000 -1.550) 1.550 1.835 ( -0.000 0.000 -3.121) 3.121 1.877 ( -0.000 0.000 4.116) 4.116 2.000 ( 0.000 -0.000 3.063) 3.063 2.153 ( 0.000 0.000 -1.001) 1.001 2.308 ( 0.000 -0.000 -2.254) 2.254 2.319 ( 0.000 -0.000 -5.537) 5.537 2.555 ( 0.000 -0.000 0.981) 0.981 2.605 ( 0.000 -0.000 0.914) 0.914 2.721 ( 0.000 -0.000 10.083) 10.083 2.980 ( 0.000 -0.000 -4.061) 4.061 3.151 ( 0.000 -0.000 -9.821) 9.821 3.401 ( 0.000 -0.000 -14.453) 14.453 4.788 ( 0.000 -0.000 1.531) 1.531 4.817 ( 0.000 -0.000 3.465) 3.465 5.265 ( 0.000 -0.000 6.624) 6.624 5.361 ( 0.000 -0.000 1.624) 1.624 8.796 ( 0.000 -0.000 27.933) 27.933 8.830 ( -0.000 -0.000 35.047) 35.047 9.915 ( 0.000 -0.000 -2.360) 2.360 10.376 ( -0.000 -0.000 -22.357) 22.357 12.108 ( 0.000 -0.000 8.813) 8.813 12.442 ( 0.000 -0.000 -1.800) 1.800 12.893 ( 0.000 -0.000 57.462) 57.462 13.958 ( 0.000 -0.000 -3.712) 3.712 13.985 ( -0.000 -0.000 5.503) 5.503 14.257 ( -0.000 -0.000 -12.393) 12.393 15.150 ( 0.000 -0.000 -4.811) 4.811 15.776 ( 0.000 -0.000 -17.903) 17.903 ======================= Grid point 327 (100/155) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 8.325 0.000 15.617) 17.698 1.407 ( 9.690 0.000 12.753) 16.017 1.970 ( 0.434 0.000 -1.839) 1.890 1.979 ( 9.156 0.000 -1.327) 9.251 2.097 ( -3.657 -0.000 -2.390) 4.369 2.154 ( 0.254 0.000 -10.041) 10.044 2.258 ( 1.074 0.000 -0.051) 1.075 2.316 ( 0.018 0.000 -2.119) 2.119 2.383 ( 5.058 0.000 4.649) 6.869 2.578 ( 0.361 0.000 -0.537) 0.647 2.884 ( -8.116 -0.000 8.511) 11.760 3.379 ( -9.039 -0.000 -2.748) 9.448 3.485 ( -4.327 -0.000 -4.020) 5.906 3.643 ( -9.226 -0.000 -0.945) 9.274 4.266 ( 10.582 0.000 10.068) 14.607 4.773 ( -0.562 -0.000 -7.476) 7.498 5.175 ( 4.763 0.000 -0.268) 4.770 5.364 ( 0.228 0.000 -2.138) 2.151 8.401 ( 6.729 0.000 27.649) 28.456 9.030 ( 16.638 0.000 3.423) 16.986 9.079 ( -2.877 -0.000 34.423) 34.543 10.874 ( -4.075 -0.000 -19.536) 19.956 11.074 ( 18.795 0.000 1.979) 18.899 11.551 ( 26.842 0.000 -9.185) 28.370 12.724 ( 2.639 0.000 18.730) 18.915 13.423 ( 7.909 0.000 -10.427) 13.087 14.822 ( -11.520 -0.000 14.315) 18.374 14.970 ( -20.430 -0.000 16.631) 26.343 15.625 ( -8.557 -0.000 -8.437) 12.017 16.075 ( -8.243 -0.000 -13.990) 16.238 ======================= Grid point 328 (101/155) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 9.661 -0.794 14.219) 17.209 1.548 ( 6.817 -0.867 7.598) 10.245 1.974 ( 0.240 0.056 -1.078) 1.106 2.011 ( -5.281 0.051 -2.528) 5.855 2.128 ( 1.699 2.398 -3.734) 4.752 2.153 ( 3.015 -0.596 -3.388) 4.575 2.287 ( 3.162 0.683 -1.475) 3.556 2.317 ( 0.073 -0.604 -2.288) 2.368 2.476 ( 5.213 -0.018 5.088) 7.284 2.579 ( -0.360 -0.070 0.344) 0.503 2.742 ( -6.871 1.088 6.633) 9.612 3.208 ( -9.287 0.943 -1.550) 9.463 3.433 ( -2.257 0.370 -10.659) 10.901 3.468 ( -10.081 0.727 -2.828) 10.495 4.461 ( 10.188 -3.228 8.105) 13.413 4.764 ( -0.510 -0.648 -3.809) 3.897 5.254 ( 4.199 0.307 0.213) 4.216 5.363 ( -0.098 0.695 0.870) 1.117 8.530 ( 7.897 -0.067 28.309) 29.390 9.019 ( -4.235 -0.112 33.978) 34.241 9.355 ( 20.118 -0.154 0.165) 20.119 10.717 ( -12.030 -1.451 -22.084) 25.190 11.504 ( 26.741 0.046 8.068) 27.932 12.011 ( 24.212 -0.110 -5.458) 24.819 12.781 ( 3.917 0.103 30.554) 30.804 13.576 ( 9.557 0.096 -9.472) 13.456 14.576 ( -16.165 0.580 12.600) 20.504 14.624 ( -15.681 4.662 10.024) 19.186 15.447 ( -11.714 -0.169 -7.530) 13.926 15.929 ( -8.397 -0.754 -15.883) 17.982 ======================= Grid point 329 (102/155) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 8.966 -1.390 12.620) 15.543 1.673 ( 6.818 -1.272 2.127) 7.255 1.921 ( -4.811 0.225 -1.126) 4.946 1.981 ( 0.446 -0.391 0.784) 0.983 2.039 ( -6.635 2.397 -1.192) 7.155 2.189 ( -0.605 0.285 0.356) 0.758 2.307 ( -0.077 0.153 -2.347) 2.353 2.351 ( 1.043 1.314 -5.633) 5.877 2.546 ( 2.702 0.635 2.799) 3.942 2.576 ( 0.735 -0.330 0.735) 1.091 2.675 ( 0.248 -0.678 7.431) 7.466 3.064 ( -5.909 1.332 -3.014) 6.765 3.280 ( -8.936 2.229 -6.206) 11.106 3.410 ( -1.251 -0.243 -13.250) 13.311 4.657 ( 8.512 -4.188 5.746) 11.091 4.769 ( 0.375 -0.899 -0.489) 1.090 5.303 ( 1.524 1.449 2.308) 3.123 5.352 ( -0.255 0.203 2.996) 3.014 8.671 ( 8.082 -0.152 29.223) 30.320 8.932 ( -5.778 0.013 33.369) 33.866 9.705 ( 19.124 -0.036 -2.851) 19.335 10.504 ( -13.162 -1.571 -20.675) 24.560 11.924 ( 19.608 0.032 8.811) 21.497 12.337 ( 12.318 -0.177 -2.415) 12.554 12.852 ( 3.947 0.019 47.072) 47.237 13.751 ( 11.012 0.155 -6.226) 12.651 14.270 ( -18.331 0.010 8.568) 20.234 14.387 ( -7.173 4.845 -4.269) 9.651 15.247 ( -10.255 -0.183 -5.726) 11.747 15.813 ( -5.147 -0.642 -17.152) 17.919 ======================= Grid point 330 (103/155) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 3.412 -0.394 11.179) 11.694 1.807 ( 7.274 -1.519 -2.125) 7.729 1.846 ( -3.485 0.436 -0.227) 3.520 1.893 ( -6.444 1.589 1.661) 6.842 1.993 ( 0.180 -0.706 2.997) 3.085 2.150 ( -3.154 -0.325 -0.669) 3.240 2.303 ( -0.380 -0.386 -2.215) 2.281 2.321 ( -2.116 0.141 -5.666) 6.050 2.558 ( -0.212 0.300 0.975) 1.042 2.603 ( 0.405 -0.251 0.692) 0.840 2.723 ( 2.936 0.218 9.772) 10.205 2.991 ( -1.047 1.172 -4.138) 4.426 3.160 ( -1.790 1.151 -9.423) 9.661 3.395 ( -0.935 -0.767 -14.195) 14.246 4.786 ( 0.877 -0.305 1.434) 1.709 4.802 ( 4.924 -1.531 3.566) 6.269 5.278 ( -1.958 1.521 6.330) 6.798 5.356 ( -0.287 -0.572 1.816) 1.926 8.796 ( 1.389 -0.007 27.940) 27.975 8.831 ( -1.066 0.089 35.030) 35.046 9.915 ( -0.545 -0.000 -2.339) 2.402 10.377 ( 3.181 0.149 -22.435) 22.660 12.108 ( 0.023 0.028 8.812) 8.812 12.442 ( 0.164 -0.040 -1.765) 1.773 12.891 ( -0.195 -0.209 57.454) 57.455 13.958 ( -1.293 0.001 -3.686) 3.906 13.985 ( 0.971 0.006 5.476) 5.562 14.257 ( -6.886 0.022 -12.203) 14.012 15.154 ( 1.030 0.413 -5.088) 5.207 15.774 ( 0.480 -0.192 -17.822) 17.829 ======================= Grid point 331 (104/155) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -7.689 2.586 10.621) 13.365 1.743 ( -5.290 2.789 0.185) 5.983 1.899 ( 4.304 -1.576 2.207) 5.087 1.944 ( 5.674 -2.333 -2.888) 6.781 1.986 ( -1.192 -0.464 0.895) 1.561 2.117 ( -2.481 -4.179 -0.779) 4.922 2.290 ( -2.034 -0.817 -3.732) 4.328 2.303 ( -0.166 -1.056 -2.316) 2.551 2.539 ( -1.897 0.236 2.561) 3.196 2.576 ( -3.054 -0.141 -0.366) 3.079 2.734 ( 0.379 2.660 8.441) 8.858 3.024 ( 4.902 -0.465 -3.482) 6.031 3.225 ( 8.640 -0.905 -8.036) 11.834 3.392 ( -0.231 -1.215 -13.347) 13.405 4.799 ( 0.721 0.880 1.777) 2.110 4.824 ( -1.638 4.288 4.049) 6.121 5.244 ( -1.504 -1.470 5.048) 5.469 5.338 ( -2.306 -0.689 1.160) 2.671 8.679 ( -8.044 0.290 30.084) 31.143 8.934 ( 6.350 0.121 33.257) 33.858 9.708 ( -18.186 0.105 -2.340) 18.336 10.584 ( 16.902 2.911 -22.786) 28.519 11.923 ( -19.687 0.017 8.952) 21.627 12.344 ( -11.908 0.199 -2.957) 12.271 12.848 ( -4.462 -0.324 49.480) 49.682 13.744 ( -11.250 -0.246 -6.142) 12.819 14.163 ( -5.371 -7.282 -0.069) 9.049 14.270 ( 18.455 -0.053 7.356) 19.867 15.266 ( 10.927 0.925 -7.405) 13.232 15.832 ( 6.076 0.347 -18.390) 19.370 ======================= Grid point 332 (105/155) ======================= q-point: (-0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -9.038 3.200 10.815) 14.453 1.622 ( -6.292 3.528 5.590) 9.126 1.945 ( -3.012 -2.532 0.203) 3.940 1.995 ( 4.628 -1.400 -0.720) 4.889 2.047 ( 0.791 -1.684 -5.795) 6.086 2.099 ( -2.177 -3.463 -2.584) 4.839 2.265 ( -1.064 -0.547 -1.150) 1.660 2.316 ( 0.336 -1.362 -2.755) 3.092 2.483 ( -4.173 0.464 3.584) 5.520 2.547 ( -0.321 -2.017 1.190) 2.364 2.727 ( 1.308 1.758 6.562) 6.919 3.152 ( 8.527 -1.687 -1.787) 8.874 3.411 ( 1.547 -1.214 -10.600) 10.781 3.429 ( 12.999 -0.874 -4.855) 13.904 4.675 ( -8.638 7.925 7.750) 14.053 4.806 ( 0.699 1.527 -0.584) 1.778 5.227 ( -3.194 -1.310 0.153) 3.456 5.309 ( -1.290 -2.335 0.317) 2.686 8.536 ( -8.042 0.238 29.047) 30.141 9.029 ( 4.870 0.510 34.474) 34.821 9.367 ( -19.876 0.501 0.467) 19.887 10.835 ( 14.903 5.244 -24.748) 29.361 11.501 ( -26.842 -0.077 8.229) 28.075 12.019 ( -24.410 0.331 -5.972) 25.132 12.772 ( -4.043 -0.426 31.940) 32.198 13.569 ( -9.493 -0.314 -9.559) 13.476 14.235 ( 3.828 -15.134 19.251) 24.784 14.584 ( 17.038 -0.017 11.152) 20.364 15.465 ( 11.828 0.907 -8.674) 14.695 15.966 ( 9.363 0.888 -18.783) 21.006 ======================= Grid point 333 (106/155) ======================= q-point: (-0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -7.550 3.538 12.355) 14.906 1.452 ( -10.906 2.441 10.825) 15.559 1.912 ( -3.797 -3.555 0.900) 5.279 1.981 ( -3.900 0.277 -3.390) 5.175 2.077 ( 2.505 -1.273 -4.211) 5.062 2.143 ( 3.290 -0.098 -7.646) 8.324 2.257 ( -0.652 -0.282 -0.559) 0.904 2.325 ( -0.132 -0.106 -2.644) 2.649 2.398 ( -4.589 0.801 3.551) 5.857 2.575 ( 0.397 -1.869 0.214) 1.922 2.771 ( 3.450 -3.564 8.945) 10.229 3.324 ( 8.314 -2.432 -3.139) 9.213 3.478 ( 6.051 -0.510 -3.509) 7.014 3.657 ( 12.494 0.906 -2.325) 12.741 4.426 ( -12.285 7.602 9.699) 17.401 4.800 ( -0.227 1.464 -4.591) 4.824 5.154 ( -5.264 -1.110 -0.953) 5.463 5.326 ( 0.381 -2.243 -2.508) 3.386 8.403 ( -6.868 0.093 28.032) 28.862 9.038 ( -16.859 0.407 3.595) 17.243 9.095 ( 3.277 0.887 35.216) 35.379 10.968 ( -3.531 4.414 -12.876) 14.062 11.094 ( -9.552 2.113 -6.573) 11.786 11.554 ( -26.998 0.121 -9.379) 28.581 12.719 ( -2.447 -0.289 19.132) 19.290 13.419 ( -7.758 -0.193 -10.486) 13.045 14.515 ( 10.390 -22.005 29.442) 38.197 14.843 ( 12.538 -0.068 13.285) 18.267 15.639 ( 8.701 0.844 -8.905) 12.479 16.124 ( 9.399 1.518 -18.498) 20.804 ======================= Grid point 334 (107/155) ======================= q-point: (-0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -4.536 3.413 14.470) 15.543 1.227 ( -11.729 1.185 15.220) 19.252 1.883 ( -0.715 -0.381 1.734) 1.914 1.937 ( -1.943 -0.759 -1.512) 2.576 2.096 ( -0.396 0.386 -9.460) 9.477 2.203 ( 3.349 0.469 -5.581) 6.526 2.235 ( -1.940 0.098 -1.155) 2.260 2.310 ( -1.403 0.012 1.380) 1.968 2.337 ( -1.251 1.072 -1.041) 1.949 2.576 ( -0.607 0.201 -1.754) 1.867 2.888 ( 3.678 -8.161 10.857) 14.071 3.447 ( 3.673 -2.659 -6.940) 8.290 3.635 ( 11.355 1.750 4.488) 12.334 3.822 ( 7.747 3.169 0.033) 8.370 4.153 ( -12.817 4.707 10.881) 17.459 4.776 ( -1.437 0.360 -9.250) 9.368 5.087 ( -3.132 -1.318 -0.043) 3.399 5.346 ( 0.255 -1.236 -4.488) 4.662 8.305 ( -4.193 -0.015 27.332) 27.652 8.798 ( -9.870 0.096 5.472) 11.286 9.131 ( 1.767 1.002 35.467) 35.525 10.700 ( -13.091 0.271 5.710) 14.285 11.115 ( 2.136 5.082 -24.864) 25.467 11.154 ( -14.912 1.156 -12.914) 19.760 12.689 ( -1.198 -0.061 11.710) 11.771 13.311 ( -4.535 -0.047 -10.478) 11.417 14.873 ( 8.106 -20.151 26.112) 33.965 15.031 ( 8.178 -5.796 16.715) 19.490 15.748 ( 4.495 0.747 -8.928) 10.024 16.247 ( 6.012 2.489 -17.204) 18.394 ======================= Grid point 335 (108/155) ======================= q-point: (-0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 0.000 2.492 16.153) 16.344 1.102 ( 0.000 0.738 17.751) 17.767 1.880 ( 0.000 1.535 0.260) 1.556 1.927 ( -0.000 -2.229 2.869) 3.633 2.078 ( 0.000 1.543 -11.480) 11.583 2.213 ( -0.000 -0.129 -2.277) 2.281 2.234 ( 0.000 0.294 -4.846) 4.854 2.298 ( -0.000 -0.143 2.008) 2.013 2.319 ( 0.000 1.066 -2.046) 2.307 2.565 ( 0.000 0.574 -2.270) 2.341 2.992 ( -0.000 -8.100 10.623) 13.359 3.498 ( -0.000 -2.148 -6.620) 6.959 3.747 ( 0.000 5.110 3.894) 6.425 3.864 ( 0.000 3.833 0.818) 3.919 3.982 ( -0.000 -0.009 13.325) 13.325 4.760 ( -0.000 -0.235 -10.891) 10.893 5.070 ( -0.000 -1.027 0.349) 1.085 5.355 ( -0.000 -0.651 -5.078) 5.120 8.267 ( -0.000 -0.032 27.098) 27.098 8.711 ( -0.000 -0.029 6.079) 6.079 9.140 ( 0.000 0.785 35.180) 35.189 10.582 ( 0.000 0.129 5.845) 5.846 10.987 ( 0.000 0.014 -10.782) 10.782 11.119 ( 0.000 4.812 -27.682) 28.097 12.678 ( 0.000 0.019 9.188) 9.188 13.271 ( 0.000 0.002 -10.393) 10.393 15.012 ( -0.000 -2.701 16.143) 16.367 15.244 ( -0.000 -20.215 20.215) 28.588 15.783 ( 0.000 0.483 -8.927) 8.940 16.277 ( 0.000 3.458 -14.967) 15.361 ======================= Grid point 338 (109/155) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 9.094 0.000 12.960) 15.832 1.663 ( 7.001 0.000 2.402) 7.402 1.923 ( -4.757 -0.000 -1.474) 4.980 1.977 ( 0.245 0.000 0.675) 0.718 2.060 ( -7.117 -0.000 -0.979) 7.184 2.189 ( -0.517 -0.000 0.519) 0.733 2.308 ( -0.476 -0.000 -2.094) 2.147 2.361 ( 1.334 0.000 -6.090) 6.234 2.554 ( 3.510 0.000 3.162) 4.724 2.571 ( -0.445 -0.000 0.451) 0.634 2.671 ( -0.025 -0.000 7.216) 7.216 3.075 ( -6.052 -0.000 -3.249) 6.869 3.302 ( -8.957 -0.000 -5.277) 10.396 3.405 ( -1.566 -0.000 -13.356) 13.447 4.622 ( 9.596 0.000 5.879) 11.254 4.761 ( 0.607 0.000 -0.895) 1.081 5.315 ( 2.535 0.000 1.232) 2.819 5.354 ( -1.455 -0.000 4.014) 4.270 8.670 ( 8.093 0.000 29.065) 30.171 8.933 ( -5.685 -0.000 33.390) 33.871 9.705 ( 19.292 0.000 -2.943) 19.515 10.491 ( -12.557 -0.000 -20.365) 23.926 11.924 ( 19.593 0.000 8.786) 21.473 12.335 ( 12.381 0.000 -2.297) 12.592 12.852 ( 3.821 0.000 46.726) 46.882 13.753 ( 10.973 0.000 -6.243) 12.624 14.270 ( -18.342 -0.000 8.767) 20.329 14.427 ( -9.458 -0.000 -5.094) 10.743 15.246 ( -10.064 -0.000 -5.539) 11.488 15.807 ( -4.883 -0.000 -16.814) 17.509 ======================= Grid point 339 (110/155) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 5.313 -0.249 11.185) 12.385 1.790 ( 7.260 -0.562 -1.711) 7.480 1.851 ( -3.230 0.141 0.481) 3.269 1.913 ( -8.149 0.759 0.252) 8.188 1.983 ( 0.111 -0.431 2.996) 3.029 2.145 ( -4.757 -0.215 -0.142) 4.764 2.299 ( -0.692 -0.171 -2.015) 2.138 2.322 ( -3.404 0.020 -6.020) 6.916 2.563 ( -0.401 0.239 1.012) 1.114 2.599 ( 0.785 -0.200 0.291) 0.861 2.726 ( 4.496 0.127 9.340) 10.367 3.007 ( -1.451 0.603 -4.472) 4.740 3.180 ( -3.228 1.014 -8.614) 9.255 3.381 ( -1.399 -0.663 -13.801) 13.887 4.780 ( 7.431 -0.856 3.621) 8.310 4.781 ( 1.704 -0.236 1.341) 2.181 5.304 ( -3.209 1.363 6.093) 7.020 5.344 ( -0.097 -0.825 1.926) 2.097 8.796 ( 2.184 -0.003 27.948) 28.033 8.832 ( -1.664 0.054 35.005) 35.045 9.915 ( -0.878 -0.000 -2.306) 2.468 10.379 ( 5.148 0.092 -22.562) 23.142 12.108 ( 0.036 0.017 8.809) 8.809 12.441 ( 0.268 -0.025 -1.705) 1.726 12.888 ( -0.344 -0.129 57.441) 57.442 13.958 ( -2.089 0.001 -3.643) 4.199 13.986 ( 1.572 0.004 5.433) 5.655 14.258 ( -11.065 0.013 -11.898) 16.248 15.160 ( 1.571 0.258 -5.537) 5.761 15.771 ( 0.811 -0.122 -17.687) 17.706 ======================= Grid point 340 (111/155) ======================= q-point: (-0.60 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -6.610 1.847 9.651) 11.843 1.784 ( -3.825 2.157 -0.995) 4.503 1.871 ( 3.345 -1.542 2.684) 4.558 1.919 ( 6.444 -1.062 -3.310) 7.321 1.975 ( -2.451 -0.789 2.018) 3.271 2.055 ( -5.170 -3.206 -0.813) 6.137 2.280 ( -1.818 -0.388 -3.594) 4.047 2.289 ( -0.769 -0.712 -2.185) 2.424 2.544 ( -1.732 0.351 2.704) 3.230 2.574 ( -3.326 -0.134 -1.340) 3.588 2.772 ( 1.343 1.905 8.859) 9.160 3.023 ( 3.910 0.240 -4.142) 5.701 3.217 ( 7.930 -0.095 -8.456) 11.593 3.372 ( -0.428 -1.185 -12.767) 12.829 4.807 ( 1.509 0.281 2.077) 2.582 4.874 ( 2.171 1.910 3.457) 4.507 5.231 ( -3.613 -0.178 5.860) 6.886 5.327 ( -2.662 -0.707 1.092) 2.963 8.683 ( -8.043 0.192 30.433) 31.479 8.936 ( 6.619 0.109 33.216) 33.869 9.709 ( -17.794 0.075 -2.123) 17.920 10.624 ( 18.716 1.917 -23.932) 30.442 11.924 ( -19.718 0.028 9.014) 21.681 12.346 ( -11.706 0.100 -3.126) 12.116 12.842 ( -4.577 -0.321 50.830) 51.036 13.741 ( -11.358 -0.149 -6.124) 12.905 14.069 ( -10.538 -4.330 1.401) 11.479 14.269 ( 18.406 -0.038 6.836) 19.635 15.279 ( 10.972 0.667 -8.321) 13.786 15.836 ( 6.336 0.093 -18.672) 19.718 ======================= Grid point 341 (112/155) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -8.227 3.240 8.419) 12.209 1.683 ( -6.093 4.074 3.823) 8.267 1.891 ( -5.757 -4.146 0.222) 7.098 1.966 ( 4.171 -2.019 -0.845) 4.711 2.025 ( -1.048 -1.641 -1.606) 2.524 2.048 ( 4.593 -2.359 -3.756) 6.385 2.257 ( -1.030 -0.414 -1.764) 2.084 2.288 ( -0.286 -1.785 -2.483) 3.072 2.492 ( -3.836 0.582 3.326) 5.111 2.523 ( -2.157 -1.012 0.320) 2.404 2.764 ( 0.306 2.525 6.074) 6.585 3.132 ( 7.964 -0.866 -2.361) 8.352 3.390 ( 2.136 -1.245 -9.472) 9.789 3.421 ( 13.566 -0.391 -6.139) 14.895 4.787 ( -7.920 5.898 7.688) 12.515 4.827 ( 0.891 1.030 1.069) 1.732 5.206 ( -1.454 -1.304 0.274) 1.972 5.273 ( -3.372 -2.017 -0.154) 3.932 8.539 ( -8.139 0.203 29.455) 30.560 9.037 ( 5.265 0.477 34.788) 35.188 9.374 ( -19.743 0.403 0.630) 19.757 10.916 ( 16.916 4.605 -26.842) 32.060 11.500 ( -26.899 -0.029 8.320) 28.156 12.024 ( -24.510 0.255 -6.271) 25.301 12.765 ( -4.053 -0.433 33.232) 33.481 13.564 ( -9.458 -0.253 -9.622) 13.494 14.018 ( -2.141 -11.716 23.571) 26.409 14.584 ( 17.061 -0.075 10.266) 19.912 15.479 ( 11.768 0.795 -9.372) 15.065 15.975 ( 9.502 0.379 -19.800) 21.965 ======================= Grid point 342 (113/155) ======================= q-point: (-0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -6.474 4.569 9.156) 12.108 1.492 ( -12.500 2.495 8.669) 15.415 1.851 ( -2.538 -3.898 1.378) 4.851 1.984 ( -2.221 0.050 -2.319) 3.212 2.057 ( 3.099 -1.232 -5.437) 6.378 2.142 ( 4.633 -0.167 -6.173) 7.719 2.250 ( -0.537 -0.562 -0.814) 1.125 2.309 ( 0.360 -2.163 -2.829) 3.579 2.411 ( -4.458 0.831 3.666) 5.831 2.523 ( -0.070 -3.637 2.184) 4.243 2.754 ( 0.470 0.943 6.066) 6.157 3.290 ( 7.923 -1.789 -3.604) 8.886 3.468 ( 7.087 -0.652 -3.127) 7.774 3.672 ( 14.473 0.847 -2.999) 14.805 4.539 ( -13.941 6.340 9.895) 18.233 4.824 ( -0.485 1.501 -2.142) 2.660 5.137 ( -5.847 -0.948 -1.641) 6.147 5.286 ( 1.092 -2.664 -2.942) 4.116 8.405 ( -6.995 0.101 28.338) 29.189 9.045 ( -17.074 0.408 3.686) 17.472 9.110 ( 3.641 0.957 35.958) 36.155 11.018 ( -17.548 1.701 0.434) 17.636 11.156 ( 6.087 5.530 -22.244) 23.715 11.556 ( -27.155 0.091 -9.572) 28.793 12.714 ( -2.250 -0.327 19.686) 19.817 13.416 ( -7.622 -0.195 -10.540) 13.009 14.170 ( 4.371 -20.479 38.038) 43.421 14.843 ( 12.440 -0.053 12.173) 17.405 15.653 ( 8.726 0.873 -9.306) 12.787 16.140 ( 9.421 0.628 -20.694) 22.746 ======================= Grid point 343 (114/155) ======================= q-point: (-0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -3.798 5.334 11.068) 12.860 1.248 ( -12.066 1.520 13.542) 18.201 1.857 ( 0.095 -2.534 2.307) 3.428 1.945 ( -1.460 1.431 -3.450) 4.010 2.101 ( 1.502 0.238 -8.696) 8.828 2.211 ( 3.268 0.500 -5.126) 6.100 2.235 ( -1.722 -0.111 -1.167) 2.083 2.309 ( -1.552 -0.295 1.149) 1.953 2.350 ( -1.271 0.481 -1.495) 2.020 2.556 ( -0.159 -3.436 0.127) 3.442 2.780 ( 1.325 -4.157 9.665) 10.604 3.406 ( 3.592 -2.446 -7.331) 8.522 3.657 ( 13.833 0.974 5.061) 14.762 3.875 ( 9.845 3.332 0.033) 10.394 4.231 ( -15.937 4.725 10.416) 19.616 4.784 ( -2.613 0.679 -7.927) 8.374 5.064 ( -3.293 -1.628 -0.320) 3.687 5.322 ( 0.789 -1.736 -4.849) 5.211 8.304 ( -4.259 -0.015 27.452) 27.781 8.800 ( -10.126 0.116 5.506) 11.527 9.150 ( 1.972 1.308 36.550) 36.627 10.705 ( -13.301 0.257 5.942) 14.570 11.145 ( -16.730 0.265 -11.361) 20.224 11.242 ( 5.065 8.200 -28.584) 30.165 12.688 ( -1.026 -0.082 11.843) 11.888 13.311 ( -4.436 -0.058 -10.481) 11.381 14.457 ( 5.416 -27.910 41.313) 50.150 15.009 ( 6.536 -0.169 13.385) 14.896 15.762 ( 4.505 0.934 -9.109) 10.205 16.273 ( 6.042 0.907 -20.790) 21.669 ======================= Grid point 344 (115/155) ======================= q-point: (-0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.000 5.002 13.057) 13.982 1.118 ( 0.000 1.270 16.642) 16.691 1.885 ( -0.000 -2.883 1.753) 3.374 1.912 ( 0.000 2.412 -1.700) 2.952 2.105 ( 0.000 1.718 -10.040) 10.186 2.210 ( -0.000 -0.127 -1.167) 1.174 2.240 ( 0.000 0.454 -4.776) 4.797 2.295 ( -0.000 -0.196 2.189) 2.198 2.336 ( 0.000 0.971 -3.184) 3.328 2.568 ( -0.000 -0.823 -2.112) 2.267 2.849 ( -0.000 -8.563 11.572) 14.395 3.458 ( -0.000 -2.731 -7.416) 7.903 3.839 ( 0.000 5.906 4.225) 7.262 3.936 ( 0.000 4.907 1.346) 5.088 3.982 ( -0.000 -0.013 13.241) 13.241 4.755 ( -0.000 -0.382 -10.821) 10.828 5.049 ( -0.000 -1.569 0.469) 1.637 5.340 ( -0.000 -1.231 -5.352) 5.492 8.266 ( -0.000 -0.052 27.123) 27.123 8.710 ( -0.000 -0.048 6.102) 6.103 9.157 ( 0.000 1.326 36.249) 36.273 10.585 ( 0.000 0.209 5.867) 5.871 10.988 ( 0.000 0.023 -10.732) 10.732 11.224 ( 0.000 8.225 -28.998) 30.142 12.679 ( 0.000 0.031 9.213) 9.213 13.271 ( 0.000 0.004 -10.373) 10.373 14.744 ( -0.000 -29.350 35.908) 46.377 15.072 ( -0.000 -1.472 14.560) 14.635 15.794 ( 0.000 0.884 -9.018) 9.062 16.319 ( 0.000 1.610 -19.571) 19.637 ======================= Grid point 349 (116/155) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -6.012 -0.000 9.247) 11.030 1.802 ( -2.776 -0.000 -1.403) 3.110 1.859 ( 2.971 0.000 2.096) 3.636 1.910 ( 6.570 0.000 -2.904) 7.183 1.967 ( -3.590 -0.000 2.644) 4.459 2.028 ( -6.050 -0.000 -0.744) 6.096 2.277 ( -1.736 -0.000 -3.921) 4.288 2.283 ( -0.970 -0.000 -1.884) 2.119 2.548 ( -1.681 -0.000 2.928) 3.376 2.572 ( -3.364 -0.000 -1.885) 3.857 2.787 ( 1.856 0.000 8.990) 9.179 3.026 ( 3.422 0.000 -4.411) 5.583 3.218 ( 7.464 0.000 -8.647) 11.423 3.361 ( -0.405 -0.000 -12.395) 12.401 4.809 ( 1.755 0.000 2.231) 2.839 4.888 ( 3.905 0.000 3.131) 5.005 5.231 ( -4.799 -0.000 6.175) 7.820 5.320 ( -2.655 -0.000 1.090) 2.870 8.684 ( -8.045 -0.000 30.560) 31.601 8.937 ( 6.723 0.000 33.202) 33.876 9.710 ( -17.649 -0.000 -2.042) 17.767 10.640 ( 19.439 0.000 -24.410) 31.205 11.924 ( -19.730 -0.000 9.038) 21.701 12.347 ( -11.626 -0.000 -3.179) 12.053 12.839 ( -4.607 -0.000 51.401) 51.607 13.740 ( -11.399 -0.000 -6.123) 12.939 14.034 ( -12.478 -0.000 1.911) 12.624 14.269 ( 18.382 0.000 6.630) 19.541 15.285 ( 10.951 0.000 -8.687) 13.978 15.836 ( 6.429 0.000 -18.748) 19.820 ======================= Grid point 350 (117/155) ======================= q-point: (-0.60 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -7.425 1.539 6.536) 10.011 1.748 ( -5.231 4.151 2.059) 6.988 1.821 ( -8.491 -4.474 0.789) 9.630 1.942 ( 4.934 -0.814 -1.352) 5.180 1.994 ( -0.159 -1.446 4.247) 4.489 2.031 ( 5.752 -0.319 -6.493) 8.680 2.253 ( -1.166 -0.141 -2.840) 3.073 2.268 ( -1.001 -0.696 -2.004) 2.346 2.500 ( -3.593 0.419 3.964) 5.366 2.512 ( -2.951 -0.400 -1.164) 3.198 2.795 ( -0.050 1.158 5.872) 5.985 3.124 ( 7.492 -0.242 -2.768) 7.990 3.375 ( 2.195 -0.501 -9.439) 9.704 3.416 ( 14.194 -0.157 -6.019) 15.418 4.837 ( 1.318 0.400 2.156) 2.559 4.854 ( -7.730 2.181 7.566) 11.034 5.190 ( 0.372 -0.559 0.343) 0.754 5.250 ( -5.466 -0.855 -0.491) 5.554 8.541 ( -8.204 0.080 29.689) 30.802 9.043 ( 5.510 0.196 34.986) 35.418 9.379 ( -19.669 0.153 0.723) 19.683 10.969 ( 18.307 1.863 -28.400) 33.840 11.500 ( -26.931 -0.004 8.373) 28.203 12.027 ( -24.565 0.094 -6.451) 25.398 12.759 ( -4.023 -0.198 34.317) 34.553 13.561 ( -9.440 -0.096 -9.670) 13.514 13.887 ( -5.724 -4.388 25.906) 26.891 14.583 ( 17.031 -0.046 9.683) 19.591 15.488 ( 11.703 0.313 -9.800) 15.268 15.979 ( 9.545 0.094 -20.256) 22.393 ======================= Grid point 351 (118/155) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -5.200 3.819 5.917) 8.754 1.525 ( -14.551 1.487 6.508) 16.009 1.797 ( -0.585 -2.698 2.279) 3.580 1.984 ( -0.459 0.049 -0.662) 0.807 2.037 ( 3.940 -1.219 -5.119) 6.574 2.135 ( 5.340 -0.671 -5.330) 7.575 2.242 ( -0.526 -0.390 -1.388) 1.535 2.267 ( -0.163 -2.413 -2.344) 3.368 2.423 ( -4.545 0.660 4.768) 6.620 2.483 ( -1.295 -1.431 0.559) 2.009 2.778 ( -0.514 1.535 4.245) 4.543 3.268 ( 7.536 -0.949 -3.991) 8.580 3.459 ( 7.839 -0.475 -2.643) 8.286 3.682 ( 15.795 0.478 -3.391) 16.162 4.618 ( -15.446 3.493 10.306) 18.895 4.844 ( -0.374 0.971 -0.219) 1.063 5.127 ( -6.750 -0.291 -2.170) 7.096 5.247 ( 2.156 -2.086 -3.516) 4.622 8.406 ( -7.100 0.066 28.562) 29.431 9.050 ( -17.285 0.256 3.682) 17.674 9.123 ( 3.965 0.618 36.624) 36.843 11.032 ( -21.994 0.403 4.961) 22.550 11.242 ( 12.150 4.586 -29.507) 32.238 11.556 ( -27.354 0.016 -9.740) 29.036 12.709 ( -2.062 -0.239 20.412) 20.517 13.414 ( -7.512 -0.122 -10.585) 12.980 13.905 ( -0.128 -12.263 44.146) 45.818 14.841 ( 12.384 -0.129 11.209) 16.704 15.665 ( 8.722 0.550 -9.627) 13.002 16.146 ( 9.325 0.195 -21.867) 23.773 ======================= Grid point 352 (119/155) ======================= q-point: (-0.40 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -3.888 5.190 8.097) 10.374 1.274 ( -11.123 1.814 10.784) 15.598 1.817 ( 0.412 -2.291 2.373) 3.324 1.970 ( -0.381 1.431 -3.720) 4.004 2.103 ( 2.981 0.034 -7.915) 8.458 2.217 ( 3.490 0.154 -4.864) 5.989 2.231 ( -1.316 -0.380 -1.207) 1.825 2.290 ( -0.448 -2.413 -1.183) 2.724 2.351 ( -2.563 -0.230 2.479) 3.573 2.487 ( -0.604 -3.735 2.505) 4.537 2.761 ( -0.222 0.666 5.097) 5.145 3.373 ( 3.396 -1.700 -7.610) 8.505 3.667 ( 15.325 0.363 5.635) 16.332 3.922 ( 11.841 2.427 -0.019) 12.087 4.294 ( -18.232 3.165 10.498) 21.275 4.796 ( -3.940 0.791 -6.555) 7.688 5.039 ( -3.404 -1.333 -0.675) 3.717 5.294 ( 1.375 -1.602 -5.254) 5.662 8.304 ( -4.330 -0.010 27.561) 27.899 8.802 ( -10.380 0.093 5.534) 11.764 9.170 ( 2.169 1.105 37.598) 37.677 10.708 ( -13.369 0.176 6.067) 14.682 11.147 ( -17.562 0.080 -10.801) 20.618 11.373 ( 6.994 7.706 -32.439) 34.067 12.686 ( -0.835 -0.080 12.056) 12.085 13.310 ( -4.335 -0.048 -10.484) 11.345 14.059 ( 1.969 -21.288 51.656) 55.905 15.007 ( 6.429 -0.192 12.195) 13.787 15.776 ( 4.525 0.763 -9.302) 10.373 16.281 ( 5.849 0.194 -22.924) 23.659 ======================= Grid point 353 (120/155) ======================= q-point: (-0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 1.382 15.198) 15.260 1.166 ( 0.000 6.596 8.870) 11.054 1.841 ( -0.000 -2.601 1.679) 3.096 1.951 ( 0.000 2.310 -3.680) 4.345 2.130 ( 0.000 1.347 -9.529) 9.624 2.209 ( -0.000 -0.100 -0.098) 0.140 2.247 ( 0.000 0.428 -4.644) 4.664 2.289 ( -0.000 -0.743 2.015) 2.148 2.342 ( -0.000 -0.534 -3.108) 3.154 2.519 ( -0.000 -5.066 1.658) 5.331 2.764 ( -0.000 -1.883 7.947) 8.167 3.418 ( -0.000 -2.242 -7.997) 8.305 3.921 ( 0.000 4.381 4.977) 6.630 3.982 ( -0.000 -0.011 13.137) 13.137 4.010 ( 0.000 4.246 2.093) 4.734 4.749 ( -0.000 -0.384 -10.734) 10.741 5.024 ( -0.000 -1.482 0.517) 1.570 5.318 ( -0.000 -1.440 -5.690) 5.869 8.265 ( -0.000 -0.052 27.153) 27.153 8.709 ( -0.000 -0.049 6.131) 6.131 9.179 ( 0.000 1.384 37.511) 37.536 10.588 ( 0.000 0.209 5.895) 5.899 10.988 ( 0.000 0.024 -10.670) 10.670 11.365 ( 0.000 9.166 -31.653) 32.953 12.679 ( 0.000 0.031 9.243) 9.243 13.271 ( 0.000 0.004 -10.350) 10.350 14.278 ( -0.000 -27.596 49.665) 56.817 15.064 ( -0.000 -0.196 12.927) 12.929 15.808 ( 0.000 0.905 -9.151) 9.195 16.332 ( 0.000 0.302 -22.641) 22.643 ======================= Grid point 360 (121/155) ======================= q-point: (-0.60 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -4.485 -0.000 4.235) 6.168 1.536 ( -15.776 -0.000 5.668) 16.763 1.775 ( 0.567 0.000 2.778) 2.835 1.985 ( -0.090 -0.000 1.125) 1.129 2.025 ( 4.747 0.000 -5.018) 6.908 2.128 ( 5.292 0.000 -5.200) 7.419 2.240 ( -0.150 -0.000 -2.435) 2.439 2.246 ( -1.060 -0.000 -1.805) 2.093 2.429 ( -4.666 -0.000 5.705) 7.370 2.473 ( -1.479 -0.000 -0.963) 1.765 2.791 ( -0.765 -0.000 3.717) 3.795 3.261 ( 7.358 0.000 -4.141) 8.444 3.455 ( 8.133 0.000 -2.400) 8.480 3.686 ( 16.257 0.000 -3.516) 16.633 4.646 ( -16.073 -0.000 10.526) 19.213 4.852 ( -0.258 -0.000 0.495) 0.558 5.126 ( -7.488 -0.000 -2.271) 7.825 5.229 ( 2.978 0.000 -3.891) 4.900 8.407 ( -7.141 -0.000 28.642) 29.519 9.052 ( -17.377 -0.000 3.659) 17.758 9.128 ( 4.099 0.000 36.897) 37.124 11.035 ( -22.625 -0.000 5.658) 23.322 11.281 ( 13.557 0.000 -31.572) 34.359 11.556 ( -27.492 -0.000 -9.793) 29.184 12.707 ( -1.980 -0.000 20.808) 20.902 13.413 ( -7.470 -0.000 -10.602) 12.969 13.805 ( -1.834 -0.000 46.433) 46.470 14.840 ( 12.346 0.000 10.811) 16.410 15.670 ( 8.718 0.000 -9.749) 13.078 16.148 ( 9.291 0.000 -22.214) 24.079 ======================= Grid point 362 (122/155) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -11.740 0.782 10.823) 15.987 1.317 ( -2.449 2.459 3.797) 5.144 1.791 ( 0.694 -0.893 2.598) 2.833 1.985 ( 0.138 0.443 -2.623) 2.664 2.103 ( 3.974 -0.059 -7.177) 8.204 2.210 ( 3.557 -0.812 -3.373) 4.969 2.228 ( -1.087 -0.077 -1.787) 2.094 2.250 ( 0.263 -1.501 -2.162) 2.645 2.350 ( -3.922 0.044 5.818) 7.017 2.455 ( -1.014 -0.750 0.005) 1.261 2.775 ( -0.625 0.670 3.039) 3.174 3.354 ( 3.244 -0.632 -7.660) 8.342 3.670 ( 16.011 0.082 6.003) 17.100 3.948 ( 13.079 0.879 -0.103) 13.109 4.328 ( -19.426 1.084 10.739) 22.223 4.806 ( -4.861 0.373 -5.656) 7.467 5.024 ( -3.467 -0.515 -0.942) 3.630 5.275 ( 1.803 -0.668 -5.548) 5.872 8.304 ( -4.376 -0.003 27.623) 27.968 8.803 ( -10.537 0.035 5.549) 11.909 9.182 ( 2.288 0.432 38.232) 38.303 10.710 ( -13.374 0.063 6.120) 14.708 11.148 ( -17.713 0.025 -10.706) 20.697 11.464 ( 7.946 3.288 -35.697) 36.718 12.685 ( -0.700 -0.037 12.279) 12.299 13.309 ( -4.272 -0.018 -10.489) 11.325 13.821 ( -0.098 -8.049 57.897) 58.454 15.004 ( 6.372 -0.131 11.375) 13.039 15.784 ( 4.537 0.294 -9.426) 10.466 16.282 ( 5.740 0.033 -23.826) 24.508 ======================= Grid point 363 (123/155) ======================= q-point: (-0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.000 0.924 13.950) 13.980 1.265 ( 0.000 5.353 4.794) 7.186 1.807 ( -0.000 -1.568 1.991) 2.534 1.980 ( 0.000 1.235 -4.168) 4.347 2.146 ( 0.000 0.735 -9.444) 9.473 2.207 ( -0.000 -0.122 0.164) 0.205 2.253 ( 0.000 0.251 -4.496) 4.503 2.264 ( -0.000 -2.593 0.011) 2.593 2.320 ( -0.000 -1.470 3.408) 3.712 2.455 ( -0.000 -2.189 1.355) 2.574 2.763 ( 0.000 0.798 3.792) 3.875 3.389 ( -0.000 -1.303 -8.171) 8.274 3.973 ( 0.000 2.216 5.793) 6.202 3.982 ( -0.000 -0.006 13.052) 13.052 4.064 ( 0.000 2.496 2.736) 3.704 4.744 ( -0.000 -0.239 -10.663) 10.666 5.005 ( -0.000 -0.883 0.490) 1.010 5.298 ( -0.000 -0.997 -5.981) 6.063 8.265 ( -0.000 -0.032 27.177) 27.177 8.708 ( -0.000 -0.031 6.153) 6.153 9.197 ( 0.000 0.880 38.493) 38.503 10.591 ( 0.000 0.129 5.918) 5.919 10.988 ( 0.000 0.015 -10.620) 10.620 11.494 ( 0.000 6.487 -35.420) 36.009 12.680 ( 0.000 0.019 9.267) 9.267 13.271 ( 0.000 0.002 -10.331) 10.331 13.921 ( -0.000 -16.537 59.172) 61.440 15.061 ( -0.000 -0.239 11.838) 11.841 15.820 ( 0.000 0.565 -9.269) 9.286 16.333 ( 0.000 0.014 -24.197) 24.197 ======================= Grid point 373 (124/155) ======================= q-point: ( 0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 142 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 0.000 13.450) 13.450 1.312 ( 0.000 0.000 2.849) 2.849 1.795 ( 0.000 0.000 2.167) 2.167 1.989 ( 0.000 0.000 -3.466) 3.466 2.152 ( 0.000 0.000 -9.456) 9.456 2.206 ( 0.000 0.000 0.011) 0.011 2.235 ( 0.000 0.000 -0.138) 0.138 2.255 ( 0.000 0.000 -4.428) 4.428 2.310 ( 0.000 0.000 6.357) 6.357 2.441 ( 0.000 0.000 -0.541) 0.541 2.771 ( 0.000 0.000 2.630) 2.630 3.379 ( 0.000 0.000 -8.159) 8.159 3.982 ( 0.000 0.000 13.019) 13.019 3.991 ( 0.000 0.000 6.146) 6.146 4.084 ( 0.000 0.000 2.985) 2.985 4.742 ( 0.000 0.000 -10.636) 10.636 4.998 ( 0.000 0.000 0.466) 0.466 5.289 ( 0.000 0.000 -6.100) 6.100 8.264 ( 0.000 0.000 27.186) 27.186 8.708 ( 0.000 0.000 6.162) 6.162 9.204 ( 0.000 0.000 38.861) 38.861 10.592 ( 0.000 0.000 5.926) 5.926 10.988 ( 0.000 0.000 -10.600) 10.600 11.549 ( 0.000 0.000 -37.559) 37.559 12.680 ( 0.000 0.000 9.277) 9.277 13.271 ( 0.000 0.000 -10.323) 10.323 13.786 ( 0.000 0.000 63.037) 63.037 15.059 ( 0.000 0.000 11.372) 11.372 15.825 ( 0.000 0.000 -9.317) 9.317 16.334 ( 0.000 0.000 -24.642) 24.642 ======================= Grid point 420 (125/155) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.000 0.000 17.287) 17.287 1.446 ( 0.000 0.000 17.380) 17.380 1.664 ( 0.000 0.000 -15.818) 15.818 1.775 ( 0.000 0.000 -16.002) 16.002 2.039 ( 0.000 0.000 4.964) 4.964 2.137 ( 0.000 0.000 -4.914) 4.914 2.234 ( 0.000 0.000 1.823) 1.823 2.268 ( 0.000 0.000 -1.818) 1.818 2.401 ( 0.000 0.000 5.967) 5.967 2.500 ( 0.000 0.000 -4.010) 4.010 3.252 ( 0.000 0.000 8.524) 8.524 3.395 ( 0.000 0.000 -6.428) 6.428 3.773 ( 0.000 0.000 3.314) 3.314 3.823 ( 0.000 0.000 -1.518) 1.518 4.255 ( 0.000 0.000 14.091) 14.091 4.524 ( 0.000 0.000 -13.102) 13.102 5.128 ( 0.000 0.000 4.660) 4.660 5.244 ( 0.000 0.000 -6.468) 6.468 8.668 ( 0.000 0.000 12.996) 12.996 8.784 ( 0.000 0.000 0.163) 0.163 9.827 ( 0.000 0.000 35.200) 35.200 10.493 ( 0.000 0.000 -32.257) 32.257 10.687 ( 0.000 0.000 5.216) 5.216 10.806 ( 0.000 0.000 -7.456) 7.456 12.864 ( 0.000 0.000 9.790) 9.790 13.064 ( 0.000 0.000 -10.506) 10.506 15.312 ( 0.000 0.000 14.227) 14.227 15.570 ( 0.000 0.000 -11.683) 11.683 15.714 ( 0.000 0.000 14.050) 14.050 15.989 ( 0.000 0.000 -13.580) 13.580 ======================= Grid point 421 (126/155) ======================= q-point: ( 0.10 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 3.715 -0.301 16.558) 16.972 1.527 ( 7.898 0.060 15.176) 17.108 1.691 ( 3.398 -0.243 -14.455) 14.851 1.832 ( 6.142 0.653 -14.248) 15.529 2.015 ( -2.086 -0.167 3.981) 4.498 2.100 ( -3.598 -0.103 -4.559) 5.808 2.248 ( 1.109 0.031 1.263) 1.681 2.276 ( 0.551 -0.052 -1.685) 1.774 2.428 ( 2.886 -0.175 5.817) 6.496 2.519 ( 1.853 -0.227 -3.496) 3.963 3.184 ( -5.809 3.030 8.910) 11.060 3.341 ( -4.964 1.915 -7.350) 9.074 3.697 ( -8.808 -1.491 4.298) 9.913 3.764 ( -7.410 -1.513 -2.266) 7.895 4.330 ( 7.193 -1.352 12.002) 14.058 4.561 ( 3.622 -0.657 -11.391) 11.971 5.147 ( 2.434 0.535 4.357) 5.019 5.255 ( 1.489 0.519 -5.951) 6.157 8.716 ( 5.391 -0.035 13.956) 14.961 8.854 ( 7.786 -0.046 -0.886) 7.836 9.810 ( -2.331 -0.919 34.756) 34.846 10.461 ( -3.870 -1.622 -30.943) 31.226 10.828 ( 15.379 -0.050 5.259) 16.253 10.959 ( 17.052 -0.024 -8.185) 18.914 12.901 ( 4.190 0.017 10.264) 11.086 13.104 ( 4.547 0.018 -10.536) 11.475 15.260 ( -6.059 0.198 14.117) 15.364 15.498 ( -8.941 2.342 -5.987) 11.012 15.625 ( -6.613 2.714 11.031) 13.145 15.924 ( -6.745 0.991 -15.245) 16.700 ======================= Grid point 422 (127/155) ======================= q-point: ( 0.20 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 6.492 -0.429 14.632) 16.013 1.643 ( 4.386 -0.385 6.514) 7.862 1.796 ( 7.180 -0.236 -7.578) 10.442 1.926 ( 3.612 1.482 -9.691) 10.448 2.005 ( 1.870 0.313 0.580) 1.983 2.044 ( -1.142 0.769 -2.418) 2.783 2.262 ( 0.551 0.181 0.566) 0.810 2.282 ( 0.092 0.026 -1.525) 1.528 2.491 ( 3.817 -0.186 4.551) 5.943 2.556 ( 1.828 -0.252 -2.183) 2.858 3.031 ( -8.097 3.309 9.520) 12.928 3.215 ( -7.083 2.200 -9.213) 11.828 3.520 ( -11.350 0.367 4.270) 12.132 3.600 ( -11.609 0.155 -3.404) 12.099 4.495 ( 8.324 -4.761 8.346) 12.712 4.646 ( 4.116 -2.918 -7.138) 8.741 5.201 ( 4.375 1.104 3.460) 5.686 5.285 ( 2.727 1.305 -4.431) 5.364 8.844 ( 8.780 -0.259 16.470) 18.666 9.040 ( 12.903 -0.304 -3.903) 13.484 9.761 ( -4.296 -1.274 33.642) 33.939 10.387 ( -6.754 -2.467 -29.784) 30.640 11.193 ( 25.677 0.013 7.514) 26.753 11.359 ( 27.585 -0.010 -9.483) 29.170 13.007 ( 8.093 0.160 11.471) 14.039 13.216 ( 8.309 0.153 -10.425) 13.332 15.091 ( -13.048 1.005 12.836) 18.331 15.206 ( -18.727 6.500 9.160) 21.837 15.497 ( -7.352 0.585 1.020) 7.446 15.763 ( -9.853 1.221 -17.823) 20.402 ======================= Grid point 423 (128/155) ======================= q-point: ( 0.30 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 7.739 -0.606 11.865) 14.179 1.703 ( 2.209 -1.210 4.253) 4.942 1.882 ( 2.836 -0.178 -6.453) 7.051 1.913 ( -2.640 -0.171 -6.067) 6.619 2.054 ( 2.988 3.127 0.783) 4.395 2.081 ( 5.651 2.530 -2.137) 6.550 2.264 ( -0.017 0.464 0.034) 0.466 2.281 ( -0.097 0.215 -1.670) 1.686 2.550 ( 2.532 0.049 2.524) 3.575 2.578 ( 0.608 0.217 -0.491) 0.811 2.885 ( -5.652 1.127 9.522) 11.130 3.080 ( -6.517 1.320 -9.441) 11.548 3.324 ( -9.585 1.776 0.980) 9.798 3.380 ( -12.041 2.051 -3.585) 12.730 4.671 ( 6.426 -6.227 4.492) 10.012 4.736 ( 2.904 -3.901 -2.464) 5.452 5.274 ( 4.780 1.204 2.555) 5.553 5.326 ( 3.254 1.706 -2.170) 4.267 9.015 ( 10.312 -0.566 19.828) 22.357 9.291 ( 15.242 -0.586 -8.246) 17.339 9.678 ( -6.361 -0.949 31.830) 32.473 10.262 ( -9.860 -2.241 -27.634) 29.426 11.673 ( 28.075 -0.004 9.124) 29.520 11.855 ( 27.558 -0.092 -9.212) 29.057 13.184 ( 12.873 0.247 12.831) 18.177 13.387 ( 11.738 0.307 -9.398) 15.040 14.787 ( -20.291 4.415 11.706) 23.838 14.805 ( -21.256 3.371 9.569) 23.553 15.352 ( -8.639 0.274 1.415) 8.758 15.590 ( -8.776 0.605 -18.355) 20.354 ======================= Grid point 424 (129/155) ======================= q-point: ( 0.40 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 6.173 -1.226 6.563) 9.093 1.745 ( 1.708 -1.341 3.498) 4.117 1.863 ( -1.802 0.185 -1.505) 2.356 1.943 ( 3.221 -0.206 -4.875) 5.847 2.040 ( -1.115 3.009 3.937) 5.079 2.125 ( 0.993 3.060 -4.160) 5.259 2.257 ( -0.248 0.424 -0.546) 0.734 2.273 ( -0.465 0.409 -1.827) 1.929 2.573 ( 0.371 0.171 1.294) 1.357 2.587 ( 1.032 0.195 0.041) 1.051 2.839 ( -0.033 -1.390 7.293) 7.424 2.976 ( -4.321 0.584 -5.302) 6.865 3.153 ( -9.035 2.304 -1.515) 9.447 3.200 ( -5.141 1.642 -6.478) 8.432 4.799 ( 2.773 -3.840 1.061) 4.854 4.801 ( 1.941 -3.028 0.841) 3.694 5.336 ( 3.078 0.940 2.561) 4.113 5.366 ( 2.372 0.969 -0.239) 2.573 9.202 ( 10.471 -0.665 23.575) 25.804 9.554 ( -5.617 -0.282 24.396) 25.036 9.566 ( 12.847 -0.464 -7.925) 15.102 10.081 ( -12.461 -1.280 -24.869) 27.846 12.099 ( 18.994 -0.077 8.604) 20.852 12.247 ( 15.973 -0.140 -6.272) 17.161 13.463 ( 19.310 -0.282 14.878) 24.379 13.629 ( 16.778 0.150 -5.892) 17.784 14.366 ( -22.538 4.138 7.589) 24.139 14.403 ( -23.625 1.208 4.117) 24.011 15.214 ( -6.313 0.236 4.801) 7.935 15.463 ( -5.188 0.162 -17.940) 18.676 ======================= Grid point 425 (130/155) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 0.000 -0.000 0.888) 0.888 1.786 ( -0.000 -0.000 -1.750) 1.750 1.863 ( 0.000 -0.000 7.936) 7.936 1.962 ( 0.000 -0.000 1.920) 1.920 2.022 ( 0.000 -0.000 0.303) 0.303 2.099 ( 0.000 -0.000 -4.615) 4.615 2.252 ( 0.000 -0.000 -0.807) 0.807 2.266 ( 0.000 -0.000 -1.721) 1.721 2.573 ( 0.000 -0.000 1.157) 1.157 2.600 ( 0.000 -0.000 -1.162) 1.162 2.865 ( 0.000 -0.000 4.944) 4.944 2.931 ( 0.000 0.000 -1.974) 1.974 3.044 ( -0.000 -0.000 -0.050) 0.050 3.153 ( 0.000 -0.000 -10.076) 10.076 4.823 ( 0.000 -0.000 1.772) 1.772 4.846 ( 0.000 -0.000 -0.169) 0.169 5.360 ( 0.000 -0.000 2.988) 2.988 5.384 ( 0.000 -0.000 0.312) 0.312 9.354 ( 0.000 -0.000 28.385) 28.385 9.427 ( -0.000 -0.000 24.726) 24.726 9.784 ( 0.000 -0.000 -11.847) 11.847 9.895 ( -0.000 -0.000 -26.339) 26.339 12.273 ( 0.000 -0.000 7.455) 7.455 12.387 ( 0.000 -0.000 -4.119) 4.119 13.752 ( 0.000 -0.000 28.140) 28.140 13.933 ( 0.000 -0.000 2.000) 2.000 14.020 ( 0.000 -0.000 -5.489) 5.489 14.049 ( -0.000 -0.000 -6.366) 6.366 15.154 ( 0.000 -0.000 6.795) 6.795 15.416 ( 0.000 -0.000 -17.785) 17.785 ======================= Grid point 432 (131/155) ======================= q-point: ( 0.10 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 6.571 0.000 14.910) 16.294 1.639 ( 4.063 0.000 6.929) 8.032 1.794 ( 7.123 0.000 -7.432) 10.294 1.937 ( 2.738 0.000 -11.676) 11.992 2.007 ( 2.576 0.000 2.075) 3.307 2.051 ( 0.064 0.000 -2.334) 2.335 2.263 ( 0.594 0.000 0.576) 0.827 2.282 ( 0.080 0.000 -1.372) 1.375 2.490 ( 3.940 0.000 4.560) 6.027 2.553 ( 1.897 0.000 -2.091) 2.824 3.059 ( -9.152 -0.000 8.927) 12.784 3.233 ( -7.737 -0.000 -8.889) 11.785 3.523 ( -10.353 -0.000 4.242) 11.188 3.602 ( -10.426 -0.000 -3.298) 10.935 4.455 ( 7.768 0.000 9.059) 11.933 4.622 ( 3.666 0.000 -7.996) 8.796 5.210 ( 4.324 0.000 3.579) 5.613 5.295 ( 2.798 0.000 -4.473) 5.276 8.841 ( 8.685 0.000 16.418) 18.573 9.037 ( 12.804 0.000 -3.911) 13.388 9.751 ( -4.024 -0.000 33.232) 33.475 10.367 ( -6.380 -0.000 -29.225) 29.913 11.193 ( 25.702 0.000 7.502) 26.774 11.359 ( 27.582 0.000 -9.469) 29.163 13.008 ( 8.146 0.000 11.486) 14.081 13.217 ( 8.364 0.000 -10.411) 13.355 15.098 ( -12.864 -0.000 13.229) 18.453 15.258 ( -19.338 -0.000 4.428) 19.838 15.504 ( -7.890 -0.000 3.263) 8.537 15.773 ( -10.262 -0.000 -16.475) 19.409 ======================= Grid point 433 (132/155) ======================= q-point: ( 0.20 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 7.657 -0.171 12.351) 14.534 1.689 ( 1.997 -0.460 5.029) 5.431 1.880 ( 3.309 -0.089 -6.491) 7.287 1.910 ( -3.190 -0.133 -6.574) 7.308 2.093 ( 3.528 1.694 0.062) 3.914 2.105 ( 5.621 0.434 -1.175) 5.759 2.270 ( 0.225 0.257 -0.295) 0.451 2.280 ( -0.250 -0.180 -1.353) 1.388 2.551 ( 2.792 0.091 2.369) 3.662 2.578 ( 0.732 -0.108 -0.551) 0.923 2.901 ( -7.575 0.674 9.326) 12.033 3.095 ( -7.414 0.522 -9.687) 12.210 3.347 ( -9.069 0.921 1.489) 9.237 3.407 ( -11.297 1.060 -3.504) 11.876 4.597 ( 7.220 -2.662 5.718) 9.587 4.690 ( 3.452 -1.648 -3.965) 5.509 5.287 ( 4.507 0.447 2.828) 5.339 5.345 ( 2.960 0.635 -2.424) 3.879 9.008 ( 10.228 -0.222 19.705) 22.203 9.284 ( 15.225 -0.229 -8.322) 17.352 9.668 ( -5.822 -0.343 31.292) 31.831 10.237 ( -9.054 -0.829 -26.735) 28.238 11.673 ( 28.032 0.006 9.072) 29.463 11.854 ( 27.494 -0.032 -9.148) 28.976 13.186 ( 12.761 0.093 12.950) 18.181 13.390 ( 11.731 0.115 -9.375) 15.017 14.811 ( -19.834 0.526 10.116) 22.271 14.866 ( -23.778 2.337 8.254) 25.278 15.357 ( -8.682 0.250 2.400) 9.011 15.597 ( -9.295 0.223 -17.324) 19.661 ======================= Grid point 434 (133/155) ======================= q-point: ( 0.30 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 5.994 -0.572 7.626) 9.716 1.727 ( 2.082 -0.831 3.483) 4.142 1.865 ( -1.599 0.012 -1.756) 2.375 1.938 ( 3.262 -0.251 -5.057) 6.022 2.081 ( -2.629 2.016 3.871) 5.095 2.160 ( 0.287 1.361 -3.402) 3.675 2.263 ( -0.570 0.396 -1.212) 1.396 2.275 ( -0.779 -0.130 -2.012) 2.162 2.576 ( 0.157 0.241 0.941) 0.984 2.586 ( 0.658 -0.205 0.018) 0.690 2.824 ( -0.763 -0.496 8.109) 8.160 2.984 ( -4.641 0.347 -6.753) 8.201 3.194 ( -8.357 2.603 -1.869) 8.950 3.224 ( -6.623 1.015 -4.887) 8.293 4.736 ( 5.768 -3.277 2.466) 7.078 4.763 ( 3.033 -1.984 -0.495) 3.658 5.349 ( 2.831 0.621 2.375) 3.747 5.380 ( 1.585 0.758 -0.337) 1.789 9.193 ( 10.604 -0.412 23.475) 25.762 9.551 ( -4.481 -0.060 23.044) 23.476 9.559 ( 12.632 -0.365 -7.250) 14.569 10.065 ( -11.487 -0.743 -23.966) 26.587 12.098 ( 18.999 -0.030 8.542) 20.831 12.245 ( 16.035 -0.083 -6.232) 17.203 13.460 ( 18.632 -0.163 15.262) 24.085 13.631 ( 16.452 0.091 -6.015) 17.518 14.419 ( -24.006 0.890 5.288) 24.597 14.421 ( -24.961 2.352 4.861) 25.539 15.218 ( -6.416 0.258 5.154) 8.234 15.465 ( -5.423 0.065 -17.389) 18.215 ======================= Grid point 435 (134/155) ======================= q-point: ( 0.40 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 1.704 -0.035 0.731) 1.855 1.782 ( 1.621 -0.437 -0.850) 1.882 1.863 ( 0.364 -0.066 7.295) 7.304 1.968 ( -2.037 0.727 1.219) 2.483 2.014 ( -1.061 -0.864 1.003) 1.696 2.101 ( -4.711 0.247 -4.537) 6.545 2.250 ( -0.565 -0.239 -0.891) 1.082 2.264 ( -0.461 -0.261 -1.712) 1.792 2.573 ( -0.043 0.022 0.921) 0.922 2.596 ( -0.373 -0.454 -1.082) 1.231 2.861 ( 2.985 -0.354 4.969) 5.807 2.936 ( -0.528 0.396 -2.594) 2.677 3.060 ( -2.739 1.820 -0.126) 3.291 3.156 ( -1.234 0.245 -9.344) 9.429 4.818 ( 2.014 -0.580 1.601) 2.637 4.836 ( 3.407 -1.064 0.099) 3.571 5.365 ( -0.636 0.617 2.648) 2.793 5.385 ( -0.670 0.064 0.555) 0.872 9.354 ( 1.957 -0.012 28.384) 28.451 9.427 ( -1.089 0.073 24.723) 24.747 9.785 ( -0.009 0.032 -11.841) 11.841 9.895 ( 1.653 0.029 -26.368) 26.420 12.273 ( 0.124 0.021 7.448) 7.449 12.387 ( 0.140 -0.002 -4.105) 4.108 13.750 ( 3.323 -0.185 28.160) 28.356 13.932 ( 2.955 -0.127 1.756) 3.440 14.024 ( -5.528 0.435 -4.851) 7.367 14.048 ( -5.457 -0.115 -6.759) 8.688 15.155 ( -0.219 0.079 6.719) 6.723 15.416 ( -0.122 -0.048 -17.730) 17.731 ======================= Grid point 436 (135/155) ======================= q-point: (-0.50 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -6.252 1.659 5.520) 8.503 1.768 ( -1.095 1.580 3.333) 3.847 1.858 ( 2.151 -0.542 -1.149) 2.498 1.943 ( -2.736 -0.276 -3.417) 4.386 1.992 ( -1.481 -2.830 2.517) 4.066 2.069 ( -2.060 -3.766 -4.040) 5.895 2.248 ( -0.104 -0.647 -0.399) 0.767 2.263 ( -0.102 -0.757 -1.615) 1.787 2.569 ( -0.834 -0.351 1.220) 1.519 2.582 ( -1.087 -0.302 0.232) 1.152 2.867 ( -0.336 2.033 5.869) 6.220 2.968 ( 3.920 -0.339 -3.598) 5.332 3.126 ( 9.179 -1.120 -1.661) 9.395 3.178 ( 3.829 -1.095 -7.248) 8.270 4.836 ( 0.490 1.809 1.898) 2.667 4.860 ( -0.047 3.098 -0.132) 3.101 5.323 ( -3.839 -0.601 2.877) 4.834 5.352 ( -3.358 -0.709 -0.138) 3.435 9.213 ( -10.337 0.661 23.681) 25.847 9.560 ( 7.777 0.378 27.420) 28.504 9.573 ( -13.873 0.437 -10.131) 17.184 10.103 ( 13.718 1.376 -26.014) 29.442 12.101 ( -18.980 0.110 8.671) 20.867 12.250 ( -15.883 0.145 -6.291) 17.084 13.468 ( -20.176 0.308 14.394) 24.786 13.626 ( -17.193 -0.153 -5.730) 18.124 14.298 ( 19.647 -4.191 10.862) 22.838 14.383 ( 22.917 -1.258 2.631) 23.101 15.211 ( 6.336 -0.066 4.259) 7.634 15.460 ( 4.929 -0.203 -18.399) 19.049 ======================= Grid point 437 (136/155) ======================= q-point: (-0.40 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -7.867 1.083 11.049) 13.607 1.726 ( -2.701 1.647 2.921) 4.305 1.884 ( -2.196 -0.000 -6.111) 6.493 1.911 ( 1.022 -0.591 -4.940) 5.079 2.001 ( -1.316 -3.325 0.697) 3.643 2.031 ( -4.992 -3.495 -2.764) 6.692 2.254 ( -0.014 -0.782 0.048) 0.783 2.271 ( 0.080 -1.022 -1.670) 1.959 2.550 ( -2.190 0.022 2.446) 3.283 2.569 ( -0.585 -0.869 0.401) 1.122 2.875 ( 2.896 0.018 8.727) 9.195 3.058 ( 5.368 -1.338 -8.757) 10.358 3.298 ( 9.937 -1.368 0.274) 10.035 3.350 ( 13.258 -1.642 -3.715) 13.866 4.777 ( -5.121 6.704 2.795) 8.887 4.802 ( -1.839 4.157 -0.272) 4.554 5.252 ( -5.272 -1.585 2.131) 5.903 5.294 ( -4.066 -2.211 -1.746) 4.947 9.025 ( -10.456 0.673 20.011) 22.588 9.301 ( -15.276 0.696 -8.137) 17.322 9.696 ( 7.236 1.269 32.712) 33.527 10.304 ( 11.182 2.911 -29.142) 31.349 11.673 ( -28.149 0.041 9.203) 29.615 11.857 ( -27.664 0.128 -9.296) 29.185 13.179 ( -13.067 -0.313 12.626) 18.173 13.381 ( -11.751 -0.390 -9.440) 15.078 14.675 ( 18.119 -7.968 18.722) 27.245 14.771 ( 19.715 -2.044 6.181) 20.762 15.351 ( 8.909 0.096 0.229) 8.912 15.579 ( 8.060 -0.676 -19.406) 21.024 ======================= Grid point 438 (137/155) ======================= q-point: (-0.30 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -6.226 1.020 13.790) 15.165 1.650 ( -5.356 0.409 5.648) 7.794 1.801 ( -7.164 0.293 -8.255) 10.934 1.892 ( -4.462 -2.729 -6.287) 8.178 1.996 ( -0.669 -0.907 -0.760) 1.359 2.035 ( 3.662 -0.238 -3.361) 4.976 2.256 ( -0.446 -0.569 0.491) 0.874 2.278 ( -0.031 -0.547 -1.798) 1.879 2.496 ( -3.600 0.324 4.382) 5.681 2.557 ( -1.577 -0.261 -1.983) 2.547 2.970 ( 5.692 -3.906 10.557) 12.614 3.172 ( 5.810 -2.860 -9.930) 11.855 3.513 ( 13.229 -0.484 4.434) 13.961 3.599 ( 13.977 0.051 -3.848) 14.497 4.590 ( -9.596 6.771 6.970) 13.657 4.706 ( -5.033 4.487 -5.120) 8.466 5.177 ( -4.520 -1.915 3.080) 5.796 5.256 ( -2.519 -2.342 -4.310) 5.514 8.849 ( -9.024 0.398 16.599) 18.897 9.046 ( -13.156 0.471 -3.891) 13.727 9.789 ( 4.994 2.127 34.718) 35.140 10.440 ( 7.718 4.104 -31.296) 32.493 11.192 ( -25.618 -0.001 7.537) 26.703 11.360 ( -27.601 0.017 -9.508) 29.192 13.003 ( -7.953 -0.269 11.428) 13.926 13.213 ( -8.162 -0.254 -10.462) 13.272 15.038 ( 14.420 -8.833 18.313) 24.927 15.090 ( 14.985 -4.466 11.013) 19.125 15.494 ( 7.331 0.288 -2.050) 7.618 15.738 ( 8.744 -1.811 -20.236) 22.119 ======================= Grid point 439 (138/155) ======================= q-point: (-0.20 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -3.524 1.059 15.918) 16.338 1.525 ( -7.901 -0.224 14.497) 16.512 1.699 ( -3.225 0.744 -14.686) 15.054 1.814 ( -5.490 -1.646 -12.734) 13.965 2.019 ( 2.432 0.401 3.231) 4.064 2.104 ( 3.765 0.329 -4.740) 6.062 2.246 ( -1.009 -0.197 1.191) 1.574 2.276 ( -0.453 -0.081 -1.935) 1.989 2.433 ( -2.885 0.369 5.747) 6.441 2.524 ( -1.825 0.266 -3.586) 4.032 3.105 ( 4.474 -6.257 10.449) 12.975 3.291 ( 4.227 -3.971 -8.643) 10.409 3.733 ( 11.871 2.611 4.706) 13.034 3.803 ( 9.940 3.106 -2.251) 10.655 4.369 ( -10.024 3.400 10.976) 15.248 4.581 ( -5.526 1.800 -10.495) 11.997 5.131 ( -2.242 -1.436 4.348) 5.098 5.239 ( -1.182 -1.438 -5.994) 6.277 8.717 ( -5.533 0.087 13.992) 15.047 8.856 ( -7.956 0.114 -0.886) 8.006 9.837 ( 2.646 2.425 35.713) 35.893 10.509 ( 4.259 4.274 -31.964) 32.529 10.830 ( -15.253 0.145 5.096) 16.083 10.960 ( -17.002 0.062 -8.169) 18.863 12.900 ( -4.088 -0.046 10.258) 11.043 13.103 ( -4.458 -0.048 -10.536) 11.440 15.248 ( 6.377 -1.645 14.084) 15.547 15.391 ( 10.111 -11.154 11.075) 18.689 15.592 ( 3.999 -0.421 -0.305) 4.032 15.892 ( 6.188 -2.854 -18.983) 20.170 ======================= Grid point 440 (139/155) ======================= q-point: (-0.10 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 0.000 0.764 16.960) 16.977 1.445 ( -0.000 -0.032 17.125) 17.125 1.668 ( 0.000 0.550 -15.953) 15.963 1.768 ( -0.000 -0.801 -15.419) 15.439 2.043 ( 0.000 0.502 4.571) 4.598 2.139 ( 0.000 0.276 -4.924) 4.931 2.234 ( -0.000 -0.019 1.797) 1.797 2.269 ( 0.000 0.117 -1.965) 1.969 2.403 ( 0.000 0.281 5.976) 5.983 2.504 ( 0.000 0.350 -4.094) 4.109 3.198 ( -0.000 -6.048 9.581) 11.330 3.362 ( -0.000 -3.752 -7.398) 8.295 3.818 ( 0.000 5.068 3.134) 5.959 3.862 ( 0.000 4.483 -1.176) 4.634 4.255 ( -0.000 -0.086 14.058) 14.058 4.523 ( -0.000 -0.165 -13.071) 13.072 5.121 ( -0.000 -0.882 4.709) 4.791 5.237 ( -0.000 -0.809 -6.505) 6.555 8.667 ( -0.000 -0.019 12.998) 12.998 8.784 ( -0.000 -0.019 0.164) 0.165 9.843 ( 0.000 1.938 35.742) 35.794 10.521 ( 0.000 3.379 -32.898) 33.071 10.688 ( 0.000 0.125 5.203) 5.205 10.807 ( 0.000 0.074 -7.428) 7.429 12.864 ( 0.000 0.029 9.789) 9.790 13.064 ( 0.000 0.020 -10.499) 10.499 15.310 ( -0.000 -0.420 14.174) 14.180 15.548 ( -0.000 -4.921 -5.118) 7.100 15.651 ( -0.000 -5.099 11.468) 12.550 15.971 ( -0.000 -2.349 -16.295) 16.463 ======================= Grid point 443 (140/155) ======================= q-point: ( 0.20 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 5.972 0.000 8.296) 10.222 1.720 ( 2.136 0.000 3.215) 3.860 1.864 ( -1.531 -0.000 -1.844) 2.397 1.936 ( 3.241 0.000 -5.034) 5.987 2.098 ( -3.240 -0.000 3.676) 4.900 2.170 ( 0.165 0.000 -2.707) 2.712 2.269 ( -0.989 -0.000 -2.302) 2.505 2.270 ( -0.583 -0.000 -1.531) 1.639 2.579 ( -0.350 -0.000 0.451) 0.571 2.583 ( 0.930 0.000 0.335) 0.989 2.821 ( -1.134 -0.000 8.307) 8.384 2.987 ( -4.769 -0.000 -7.247) 8.675 3.223 ( -5.601 -0.000 -3.739) 6.734 3.226 ( -9.736 -0.000 -2.521) 10.057 4.709 ( 6.738 0.000 3.010) 7.380 4.746 ( 3.658 0.000 -1.023) 3.799 5.354 ( 2.776 0.000 2.354) 3.640 5.387 ( 1.325 0.000 -0.408) 1.386 9.190 ( 10.661 0.000 23.433) 25.745 9.552 ( -7.447 -0.000 28.626) 29.579 9.556 ( 15.951 0.000 -13.093) 20.637 10.059 ( -11.125 -0.000 -23.626) 26.115 12.098 ( 19.000 0.000 8.516) 20.821 12.245 ( 16.056 0.000 -6.211) 17.215 13.458 ( 18.377 0.000 15.407) 23.981 13.631 ( 16.330 0.000 -6.061) 17.418 14.425 ( -24.270 -0.000 5.730) 24.937 14.441 ( -25.734 -0.000 3.802) 26.013 15.220 ( -6.498 -0.000 5.256) 8.358 15.465 ( -5.513 -0.000 -17.127) 17.992 ======================= Grid point 444 (141/155) ======================= q-point: ( 0.30 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 3.061 0.018 0.162) 3.066 1.776 ( 2.013 -0.300 0.755) 2.171 1.862 ( 0.485 -0.037 6.420) 6.438 1.981 ( -0.164 0.644 -1.672) 1.799 2.001 ( -5.147 -0.692 3.880) 6.483 2.104 ( -6.887 0.122 -4.388) 8.167 2.247 ( -1.017 -0.168 -1.019) 1.450 2.260 ( -0.641 -0.153 -1.716) 1.838 2.575 ( 0.038 0.106 0.478) 0.491 2.588 ( -0.672 -0.355 -0.884) 1.166 2.857 ( 4.168 -0.138 4.968) 6.486 2.940 ( -0.487 0.145 -3.285) 3.324 3.088 ( -4.411 1.276 -0.668) 4.641 3.158 ( -1.878 0.003 -8.017) 8.234 4.810 ( 3.271 -0.354 1.325) 3.547 4.820 ( 5.473 -0.654 0.516) 5.536 5.375 ( -0.554 0.499 1.893) 2.034 5.385 ( -1.451 -0.095 1.171) 1.867 9.354 ( 3.133 -0.007 28.383) 28.555 9.428 ( -1.731 0.045 24.718) 24.779 9.785 ( -0.017 0.020 -11.831) 11.831 9.895 ( 2.678 0.018 -26.415) 26.551 12.273 ( 0.199 0.013 7.438) 7.440 12.387 ( 0.227 -0.001 -4.083) 4.089 13.747 ( 5.228 -0.113 28.193) 28.674 13.930 ( 4.345 -0.070 1.425) 4.573 14.031 ( -7.021 0.333 -3.134) 7.696 14.046 ( -10.164 -0.146 -8.145) 13.026 15.156 ( -0.367 0.050 6.594) 6.604 15.415 ( -0.189 -0.030 -17.640) 17.641 ======================= Grid point 445 (142/155) ======================= q-point: (-0.60 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( -5.714 1.395 4.439) 7.369 1.793 ( -0.896 1.532 4.002) 4.378 1.846 ( 2.746 -0.895 -1.204) 3.129 1.930 ( -0.955 -1.235 1.850) 2.421 1.960 ( -6.200 -1.179 -2.802) 6.906 2.017 ( -2.382 -2.487 -3.748) 5.090 2.238 ( -0.427 -0.614 -0.411) 0.853 2.252 ( -0.577 -0.541 -1.533) 1.725 2.562 ( -1.686 -0.400 1.024) 2.013 2.579 ( -0.388 -0.093 0.150) 0.426 2.896 ( 0.022 1.470 4.522) 4.755 2.966 ( 3.443 0.032 -2.612) 4.322 3.116 ( 8.500 -0.236 -1.696) 8.671 3.166 ( 3.032 -0.478 -7.105) 7.740 4.856 ( 2.039 0.757 2.578) 3.373 4.894 ( 2.775 1.260 -0.892) 3.176 5.319 ( -4.928 0.038 2.869) 5.702 5.344 ( -4.024 -0.428 0.177) 4.051 9.221 ( -10.253 0.406 23.753) 25.874 9.565 ( 9.340 0.266 29.539) 30.981 9.579 ( -14.524 0.272 -11.599) 18.589 10.121 ( 14.778 0.899 -26.968) 30.765 12.102 ( -18.962 0.084 8.716) 20.870 12.252 ( -15.800 0.092 -6.281) 17.003 13.472 ( -20.901 0.205 13.996) 25.155 13.624 ( -17.538 -0.095 -5.589) 18.407 14.243 ( 17.293 -2.611 13.427) 22.049 14.366 ( 22.281 -0.803 1.400) 22.339 15.211 ( 6.422 0.025 3.775) 7.449 15.457 ( 4.766 -0.136 -18.627) 19.228 ======================= Grid point 446 (143/155) ======================= q-point: (-0.50 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -8.001 1.200 10.160) 12.987 1.754 ( -3.680 1.886 1.324) 4.342 1.874 ( -2.645 -1.863 -3.263) 4.595 1.895 ( -1.104 -0.798 -4.876) 5.063 1.955 ( 0.613 -2.534 -0.055) 2.607 1.985 ( -1.952 -2.016 -3.721) 4.661 2.240 ( -0.123 -0.933 -0.159) 0.955 2.251 ( -0.231 -1.282 -1.292) 1.835 2.545 ( -1.097 -0.763 2.532) 2.863 2.560 ( -1.683 -0.045 1.179) 2.056 2.885 ( 0.778 1.031 6.966) 7.084 3.041 ( 4.466 -0.774 -7.827) 9.045 3.282 ( 9.983 -0.775 -0.085) 10.013 3.330 ( 14.240 -0.856 -3.828) 14.770 4.859 ( -0.583 2.948 1.746) 3.476 4.872 ( -3.262 4.940 1.184) 6.037 5.227 ( -5.818 -1.411 1.776) 6.244 5.260 ( -5.647 -1.909 -1.285) 6.098 9.034 ( -10.606 0.523 20.175) 22.799 9.311 ( -15.317 0.540 -8.043) 17.308 9.716 ( 8.113 1.100 33.608) 34.591 10.348 ( 12.530 2.474 -30.730) 33.278 11.674 ( -28.228 0.061 9.273) 29.712 11.859 ( -27.774 0.115 -9.356) 29.308 13.174 ( -13.279 -0.260 12.402) 18.172 13.376 ( -11.764 -0.324 -9.486) 15.116 14.557 ( 14.819 -6.484 24.013) 28.953 14.739 ( 19.035 -1.837 3.535) 19.447 15.354 ( 9.304 0.268 -0.561) 9.325 15.570 ( 7.579 -0.434 -19.896) 21.295 ======================= Grid point 447 (144/155) ======================= q-point: (-0.40 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -5.749 1.495 12.451) 13.796 1.653 ( -6.816 0.047 4.915) 8.403 1.805 ( -6.543 0.276 -9.593) 11.615 1.846 ( -4.127 -2.898 -4.109) 6.505 1.980 ( 1.675 -0.887 -0.131) 1.900 2.036 ( 4.651 0.198 -4.555) 6.513 2.244 ( -0.383 -0.976 0.241) 1.076 2.263 ( 0.095 -1.405 -1.729) 2.230 2.501 ( -3.437 0.413 3.888) 5.206 2.546 ( -1.292 -1.106 -0.564) 1.792 2.922 ( 3.074 -1.980 10.365) 10.991 3.132 ( 4.692 -2.144 -10.476) 11.677 3.506 ( 14.708 -0.353 4.704) 15.446 3.601 ( 16.016 0.164 -4.419) 16.616 4.695 ( -11.038 6.163 5.932) 13.964 4.779 ( -5.715 4.450 -2.910) 7.806 5.144 ( -4.761 -2.130 2.358) 5.724 5.214 ( -2.137 -2.848 -4.126) 5.450 8.855 ( -9.315 0.375 16.745) 19.165 9.053 ( -13.457 0.447 -3.886) 14.014 9.824 ( 5.827 2.203 36.058) 36.592 10.508 ( 8.893 4.261 -33.286) 34.716 11.193 ( -25.556 0.024 7.551) 26.648 11.360 ( -27.636 0.016 -9.513) 29.228 12.999 ( -7.777 -0.283 11.370) 13.778 13.208 ( -7.978 -0.261 -10.515) 13.202 14.863 ( 12.200 -11.260 27.687) 32.283 15.043 ( 13.666 -2.734 6.280) 15.286 15.503 ( 7.768 0.710 -3.294) 8.468 15.712 ( 7.678 -1.287 -21.526) 22.891 ======================= Grid point 448 (145/155) ======================= q-point: (-0.30 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -3.090 1.938 14.593) 15.042 1.520 ( -7.692 -0.373 13.412) 15.465 1.714 ( -2.880 1.187 -14.949) 15.270 1.784 ( -4.485 -1.948 -10.890) 11.937 2.027 ( 3.007 0.473 2.574) 3.986 2.110 ( 3.878 0.467 -4.973) 6.323 2.240 ( -0.790 -0.619 0.966) 1.392 2.271 ( -0.242 -0.755 -2.180) 2.319 2.439 ( -2.972 0.373 5.436) 6.207 2.523 ( -1.760 -0.517 -3.120) 3.619 3.009 ( 3.010 -5.379 12.043) 13.529 3.229 ( 3.449 -3.644 -10.235) 11.399 3.770 ( 15.348 1.961 5.525) 16.430 3.852 ( 13.114 2.961 -2.650) 13.703 4.429 ( -13.706 3.951 9.770) 17.289 4.615 ( -8.485 2.421 -9.152) 12.713 5.105 ( -1.848 -1.875 4.273) 5.019 5.212 ( -0.633 -1.968 -6.026) 6.371 8.719 ( -5.751 0.099 14.046) 15.178 8.858 ( -8.221 0.132 -0.889) 8.270 9.881 ( 3.126 3.034 37.254) 37.507 10.588 ( 4.779 5.348 -33.516) 34.274 10.833 ( -14.993 0.232 4.622) 15.691 10.961 ( -16.917 0.068 -8.136) 18.772 12.899 ( -3.918 -0.062 10.248) 10.971 13.102 ( -4.310 -0.062 -10.539) 11.386 15.140 ( 7.426 -13.617 25.364) 29.731 15.250 ( 7.350 -3.947 10.032) 13.048 15.600 ( 4.099 1.018 -4.305) 6.031 15.844 ( 5.200 -2.856 -22.400) 23.172 ======================= Grid point 449 (146/155) ======================= q-point: (-0.20 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 0.000 1.792 15.923) 16.024 1.445 ( -0.000 -0.034 16.437) 16.437 1.681 ( 0.000 1.129 -16.192) 16.231 1.751 ( -0.000 -1.254 -14.054) 14.110 2.054 ( 0.000 0.752 3.718) 3.793 2.145 ( 0.000 0.444 -4.947) 4.967 2.233 ( -0.000 -0.211 1.635) 1.649 2.270 ( -0.000 -0.191 -2.276) 2.284 2.408 ( 0.000 0.279 5.908) 5.915 2.507 ( -0.000 -0.028 -4.081) 4.081 3.089 ( -0.000 -7.051 11.671) 13.635 3.294 ( -0.000 -4.473 -9.291) 10.312 3.911 ( 0.000 6.197 2.917) 6.850 3.946 ( 0.000 5.753 -0.561) 5.780 4.253 ( -0.000 -0.140 13.972) 13.973 4.520 ( -0.000 -0.267 -12.988) 12.991 5.102 ( -0.000 -1.449 4.784) 4.998 5.219 ( -0.000 -1.432 -6.562) 6.716 8.667 ( -0.000 -0.032 13.003) 13.003 8.784 ( -0.000 -0.031 0.168) 0.170 9.884 ( 0.000 3.144 37.146) 37.279 10.593 ( 0.000 5.511 -34.629) 35.065 10.690 ( 0.000 0.203 5.171) 5.175 10.808 ( 0.000 0.120 -7.357) 7.358 12.865 ( 0.000 0.047 9.788) 9.788 13.064 ( 0.000 0.031 -10.483) 10.483 15.282 ( -0.000 -5.045 16.615) 17.364 15.381 ( -0.000 -12.101 15.013) 19.283 15.628 ( 0.000 0.712 -3.410) 3.483 15.920 ( -0.000 -3.761 -21.106) 21.438 ======================= Grid point 454 (147/155) ======================= q-point: ( 0.30 0.30 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -4.862 -0.000 3.732) 6.129 1.810 ( -2.364 -0.000 6.653) 7.061 1.835 ( 4.177 0.000 -3.251) 5.293 1.918 ( -0.767 -0.000 3.637) 3.717 1.951 ( -8.447 -0.000 -4.457) 9.551 1.997 ( -1.900 -0.000 -3.820) 4.267 2.232 ( -0.571 -0.000 -0.398) 0.696 2.248 ( -0.735 -0.000 -1.552) 1.717 2.559 ( -1.975 -0.000 0.969) 2.200 2.578 ( -0.091 -0.000 0.016) 0.093 2.908 ( 0.432 0.000 3.977) 4.001 2.967 ( 3.183 0.000 -2.362) 3.964 3.115 ( 7.900 0.000 -1.712) 8.084 3.162 ( 2.830 0.000 -6.820) 7.384 4.862 ( 2.629 0.000 2.767) 3.817 4.903 ( 3.885 0.000 -1.079) 4.032 5.321 ( -5.505 -0.000 2.685) 6.125 5.340 ( -4.159 -0.000 0.443) 4.182 9.225 ( -10.226 -0.000 23.776) 25.882 9.567 ( 9.862 0.000 30.214) 31.783 9.581 ( -14.698 -0.000 -12.028) 18.992 10.129 ( 15.193 0.000 -27.340) 31.278 12.103 ( -18.954 -0.000 8.732) 20.869 12.252 ( -15.766 -0.000 -6.272) 16.968 13.474 ( -21.184 -0.000 13.842) 25.305 13.624 ( -17.672 -0.000 -5.533) 18.518 14.222 ( 16.395 0.000 14.388) 21.813 14.360 ( 22.024 0.000 0.923) 22.043 15.211 ( 6.465 0.000 3.584) 7.392 15.456 ( 4.717 0.000 -18.686) 19.272 ======================= Grid point 455 (148/155) ======================= q-point: (-0.60 0.30 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -8.106 0.557 9.539) 12.530 1.785 ( -5.971 1.965 -0.948) 6.357 1.833 ( -2.220 -2.556 0.744) 3.467 1.890 ( -1.240 -0.086 -6.322) 6.443 1.924 ( 0.985 -1.094 -0.006) 1.472 1.967 ( 0.793 -0.451 -4.143) 4.242 2.228 ( -0.180 -0.513 -0.188) 0.576 2.237 ( -0.677 -0.490 -1.107) 1.386 2.534 ( -0.949 -0.383 3.022) 3.190 2.561 ( -1.910 0.099 0.963) 2.141 2.899 ( -0.259 0.600 5.648) 5.686 3.033 ( 3.967 -0.233 -7.124) 8.157 3.273 ( 10.022 -0.258 -0.079) 10.026 3.322 ( 14.643 -0.241 -3.911) 15.158 4.890 ( 0.636 1.016 2.947) 3.182 4.927 ( -1.754 1.865 0.086) 2.561 5.211 ( -6.246 -0.583 1.631) 6.482 5.238 ( -7.333 -0.781 -0.934) 7.434 9.040 ( -10.702 0.195 20.267) 22.920 9.317 ( -15.343 0.201 -7.991) 17.301 9.728 ( 8.654 0.437 34.170) 35.252 10.376 ( 13.381 0.974 -31.760) 34.478 11.675 ( -28.278 0.030 9.313) 29.772 11.860 ( -27.844 0.046 -9.381) 29.382 13.172 ( -13.420 -0.101 12.255) 18.173 13.372 ( -11.773 -0.126 -9.516) 15.139 14.485 ( 12.804 -2.474 27.025) 30.007 14.718 ( 18.490 -0.748 1.810) 18.593 15.357 ( 9.558 0.132 -0.912) 9.603 15.566 ( 7.412 -0.134 -19.993) 21.323 ======================= Grid point 456 (149/155) ======================= q-point: (-0.50 0.30 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -5.172 1.247 10.975) 12.197 1.651 ( -8.110 -0.247 4.382) 9.222 1.807 ( -3.521 -1.638 -3.437) 5.186 1.810 ( -5.217 0.100 -10.303) 11.550 1.970 ( 3.358 -0.408 0.631) 3.441 2.038 ( 5.048 0.035 -4.886) 7.025 2.228 ( -0.439 -0.794 -0.163) 0.922 2.238 ( 0.022 -1.458 -1.092) 1.822 2.508 ( -3.209 0.425 3.211) 4.560 2.528 ( -1.387 -1.017 1.350) 2.186 2.905 ( 1.237 -0.339 9.001) 9.092 3.107 ( 3.971 -1.044 -10.561) 11.331 3.502 ( 15.547 -0.169 4.948) 16.317 3.603 ( 17.244 0.123 -4.825) 17.907 4.775 ( -12.361 3.785 5.596) 14.087 4.839 ( -5.900 2.913 -1.127) 6.676 5.115 ( -5.247 -1.372 1.229) 5.561 5.171 ( -1.371 -2.375 -3.900) 4.767 8.860 ( -9.542 0.221 16.853) 19.368 9.059 ( -13.692 0.266 -3.890) 14.236 9.854 ( 6.478 1.397 37.154) 37.741 10.565 ( 9.844 2.723 -35.031) 36.490 11.193 ( -25.513 0.027 7.549) 26.606 11.360 ( -27.682 0.007 -9.490) 29.264 12.995 ( -7.632 -0.183 11.319) 13.653 13.205 ( -7.825 -0.166 -10.564) 13.147 14.714 ( 9.621 -6.933 33.236) 35.288 15.004 ( 13.107 -2.000 2.693) 13.529 15.513 ( 8.115 0.520 -3.572) 8.882 15.699 ( 7.199 -0.490 -21.587) 22.761 ======================= Grid point 457 (150/155) ======================= q-point: (-0.40 0.30 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -2.466 2.250 12.791) 13.220 1.514 ( -7.231 -0.377 12.328) 14.298 1.734 ( -2.456 1.247 -15.036) 15.286 1.756 ( -3.508 -1.512 -9.435) 10.179 2.034 ( 3.526 0.381 2.246) 4.198 2.117 ( 3.930 0.364 -5.110) 6.457 2.227 ( -0.574 -0.959 0.552) 1.247 2.252 ( -0.012 -1.555 -1.948) 2.493 2.445 ( -3.135 0.412 4.774) 5.726 2.509 ( -1.728 -1.179 -1.418) 2.527 2.946 ( 1.740 -2.641 12.115) 12.521 3.182 ( 2.864 -2.272 -11.300) 11.877 3.794 ( 17.728 1.092 6.352) 18.863 3.892 ( 15.764 1.967 -3.304) 16.226 4.486 ( -16.644 3.039 9.064) 19.194 4.652 ( -11.374 2.179 -7.967) 14.057 5.076 ( -1.303 -1.632 4.111) 4.611 5.181 ( 0.050 -1.801 -6.009) 6.273 8.720 ( -5.957 0.074 14.095) 15.302 8.860 ( -8.474 0.101 -0.895) 8.521 9.926 ( 3.571 2.483 38.795) 39.038 10.667 ( 5.003 4.354 -34.541) 35.172 10.837 ( -14.484 0.298 3.406) 14.883 10.962 ( -16.826 0.037 -8.068) 18.661 12.898 ( -3.739 -0.056 10.237) 10.898 13.101 ( -4.158 -0.052 -10.545) 11.335 14.926 ( 5.859 -11.951 34.224) 36.721 15.199 ( 6.875 -3.055 4.986) 9.025 15.617 ( 4.358 0.991 -4.715) 6.497 15.810 ( 4.506 -1.384 -23.271) 23.744 ======================= Grid point 458 (151/155) ======================= q-point: (-0.30 0.30 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 0.000 2.647 14.216) 14.460 1.444 ( -0.000 -0.010 15.546) 15.546 1.703 ( 0.000 1.510 -16.248) 16.318 1.731 ( -0.000 -1.224 -12.582) 12.642 2.065 ( 0.000 0.696 2.913) 2.995 2.152 ( 0.000 0.441 -4.971) 4.991 2.226 ( -0.000 -0.658 1.235) 1.399 2.261 ( -0.000 -1.027 -2.393) 2.604 2.412 ( 0.000 0.228 5.545) 5.549 2.499 ( -0.000 -0.982 -3.147) 3.297 2.993 ( -0.000 -4.754 12.991) 13.834 3.231 ( -0.000 -3.350 -10.936) 11.438 4.002 ( 0.000 5.037 2.990) 5.857 4.032 ( 0.000 4.950 -0.092) 4.951 4.250 ( -0.000 -0.139 13.865) 13.865 4.515 ( -0.000 -0.268 -12.885) 12.888 5.078 ( -0.000 -1.491 4.772) 5.000 5.195 ( -0.000 -1.598 -6.558) 6.750 8.667 ( -0.000 -0.032 13.009) 13.009 8.783 ( -0.000 -0.032 0.172) 0.175 9.935 ( 0.000 3.157 38.867) 38.995 10.683 ( 0.000 5.609 -36.929) 37.353 10.694 ( 0.000 0.204 5.131) 5.135 10.810 ( 0.000 0.121 -7.269) 7.270 12.866 ( 0.000 0.047 9.785) 9.785 13.065 ( 0.000 0.031 -10.462) 10.462 15.088 ( -0.000 -14.931 31.186) 34.576 15.285 ( -0.000 -3.434 7.833) 8.553 15.646 ( 0.000 1.256 -5.034) 5.188 15.867 ( -0.000 -2.589 -23.762) 23.903 ======================= Grid point 465 (152/155) ======================= q-point: (-0.60 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -4.876 -0.000 10.249) 11.350 1.649 ( -8.585 -0.000 4.160) 9.540 1.792 ( -2.931 -0.000 -2.501) 3.853 1.812 ( -4.875 -0.000 -11.246) 12.257 1.967 ( 3.881 0.000 0.915) 3.988 2.038 ( 5.201 0.000 -4.841) 7.106 2.223 ( -0.629 -0.000 -0.540) 0.829 2.224 ( 0.024 0.000 -0.519) 0.519 2.514 ( -3.447 -0.000 2.573) 4.302 2.517 ( -1.154 -0.000 2.429) 2.689 2.904 ( 0.618 0.000 8.289) 8.312 3.099 ( 3.725 0.000 -10.496) 11.138 3.500 ( 15.816 0.000 5.046) 16.601 3.604 ( 17.645 0.000 -4.965) 18.330 4.806 ( -13.059 -0.000 5.655) 14.231 4.863 ( -5.799 -0.000 -0.332) 5.809 5.104 ( -5.898 -0.000 0.438) 5.914 5.150 ( -0.520 -0.000 -3.754) 3.790 8.862 ( -9.627 -0.000 16.892) 19.443 9.061 ( -13.779 -0.000 -3.893) 14.318 9.865 ( 6.722 0.000 37.577) 38.174 10.588 ( 10.211 0.000 -35.738) 37.168 11.193 ( -25.497 -0.000 7.543) 26.590 11.360 ( -27.705 -0.000 -9.472) 29.280 12.993 ( -7.576 -0.000 11.299) 13.604 13.204 ( -7.766 -0.000 -10.584) 13.127 14.658 ( 8.645 0.000 35.204) 36.250 14.987 ( 12.819 0.000 1.222) 12.877 15.518 ( 8.239 0.000 -3.597) 8.990 15.695 ( 7.108 0.000 -21.449) 22.596 ======================= Grid point 467 (153/155) ======================= q-point: (-0.50 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -1.949 1.120 11.275) 11.497 1.509 ( -6.826 -0.208 11.701) 13.548 1.739 ( -2.960 -0.547 -8.698) 9.204 1.750 ( -2.112 0.557 -14.905) 15.064 2.038 ( 3.818 0.143 2.114) 4.366 2.121 ( 4.017 0.106 -5.101) 6.494 2.215 ( -0.518 -0.466 0.113) 0.706 2.229 ( 0.044 -0.972 -1.238) 1.575 2.451 ( -3.264 0.276 4.051) 5.210 2.493 ( -1.748 -0.634 0.296) 1.883 2.921 ( 1.005 -0.634 11.298) 11.360 3.158 ( 2.551 -0.745 -11.689) 11.988 3.805 ( 18.848 0.346 6.828) 20.050 3.913 ( 17.221 0.676 -3.764) 17.641 4.519 ( -18.234 1.136 8.859) 20.303 4.678 ( -13.201 0.903 -7.330) 15.127 5.057 ( -0.850 -0.660 3.951) 4.095 5.160 ( 0.605 -0.755 -5.973) 6.050 8.721 ( -6.079 0.027 14.123) 15.376 8.861 ( -8.625 0.037 -0.901) 8.672 9.954 ( 3.832 0.955 39.753) 39.949 10.716 ( 4.646 1.635 -34.062) 34.417 10.841 ( -13.682 0.187 1.362) 13.751 10.962 ( -16.775 0.005 -7.972) 18.573 12.898 ( -3.624 -0.023 10.230) 10.853 13.101 ( -4.062 -0.021 -10.549) 11.304 14.791 ( 4.731 -4.540 38.717) 39.268 15.161 ( 6.596 -1.374 1.464) 6.895 15.629 ( 4.500 0.392 -4.592) 6.441 15.798 ( 4.286 -0.304 -22.879) 23.279 ======================= Grid point 468 (154/155) ======================= q-point: (-0.40 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 0.000 2.215 12.362) 12.559 1.444 ( 0.000 0.009 14.785) 14.785 1.715 ( -0.000 -0.750 -11.495) 11.520 1.725 ( 0.000 1.191 -16.076) 16.120 2.074 ( 0.000 0.408 2.399) 2.434 2.158 ( 0.000 0.271 -4.988) 4.995 2.214 ( -0.000 -0.758 0.697) 1.029 2.239 ( -0.000 -1.451 -1.897) 2.388 2.416 ( 0.000 0.292 4.864) 4.872 2.481 ( -0.000 -1.101 -1.269) 1.681 2.942 ( -0.000 -1.891 12.712) 12.852 3.191 ( -0.000 -1.684 -11.813) 11.932 4.064 ( 0.000 2.769 3.255) 4.274 4.095 ( 0.000 2.869 0.121) 2.871 4.249 ( -0.000 -0.086 13.777) 13.777 4.512 ( -0.000 -0.166 -12.801) 12.802 5.058 ( -0.000 -0.950 4.678) 4.773 5.172 ( -0.000 -1.081 -6.498) 6.587 8.666 ( -0.000 -0.020 13.013) 13.013 8.783 ( -0.000 -0.020 0.175) 0.177 9.977 ( 0.000 1.959 40.257) 40.304 10.696 ( 0.000 0.127 5.099) 5.101 10.758 ( 0.000 3.542 -38.984) 39.145 10.812 ( 0.000 0.075 -7.198) 7.198 12.866 ( 0.000 0.029 9.783) 9.783 13.065 ( 0.000 0.019 -10.446) 10.446 14.889 ( -0.000 -9.311 38.157) 39.276 15.235 ( -0.000 -2.622 3.008) 3.991 15.663 ( 0.000 0.818 -4.920) 4.987 15.841 ( -0.000 -0.869 -23.735) 23.751 ======================= Grid point 478 (155/155) ======================= q-point: ( 0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 Number of triplets: 142 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 0.000 0.000 14.484) 14.484 1.455 ( 0.000 0.000 11.494) 11.494 1.709 ( 0.000 0.000 -11.095) 11.095 1.735 ( 0.000 0.000 -15.950) 15.950 2.078 ( 0.000 0.000 2.227) 2.227 2.160 ( 0.000 0.000 -4.994) 4.994 2.207 ( 0.000 0.000 0.397) 0.397 2.225 ( 0.000 0.000 -1.388) 1.388 2.419 ( 0.000 0.000 4.439) 4.439 2.471 ( 0.000 0.000 -0.289) 0.289 2.928 ( 0.000 0.000 12.269) 12.269 3.178 ( 0.000 0.000 -12.041) 12.041 4.086 ( 0.000 0.000 3.401) 3.401 4.119 ( 0.000 0.000 0.166) 0.166 4.248 ( 0.000 0.000 13.743) 13.743 4.510 ( 0.000 0.000 -12.769) 12.769 5.050 ( 0.000 0.000 4.620) 4.620 5.163 ( 0.000 0.000 -6.462) 6.462 8.666 ( 0.000 0.000 13.014) 13.014 8.783 ( 0.000 0.000 0.177) 0.177 9.993 ( 0.000 0.000 40.788) 40.788 10.697 ( 0.000 0.000 5.087) 5.087 10.787 ( 0.000 0.000 -39.831) 39.831 10.812 ( 0.000 0.000 -7.171) 7.171 12.866 ( 0.000 0.000 9.782) 9.782 13.065 ( 0.000 0.000 -10.439) 10.439 14.813 ( 0.000 0.000 40.592) 40.592 15.213 ( 0.000 0.000 0.914) 0.914 15.670 ( 0.000 0.000 -4.785) 4.785 15.835 ( 0.000 0.000 -23.364) 23.364 =================== 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 3/27000 10.0 360.740 270.565 379.418 0.000 0.000 0.000 3/27000 20.0 69.536 32.656 97.690 0.000 0.000 0.000 3/27000 30.0 36.656 13.959 53.428 0.000 0.000 0.000 3/27000 40.0 25.245 8.696 36.575 0.000 0.000 0.000 3/27000 50.0 19.437 6.340 27.911 0.000 0.000 0.000 3/27000 60.0 15.888 5.013 22.702 0.000 0.000 0.000 3/27000 70.0 13.475 4.159 19.253 0.000 0.000 0.000 3/27000 80.0 11.723 3.562 16.813 0.000 0.000 0.000 3/27000 90.0 10.393 3.120 14.997 0.000 0.000 0.000 3/27000 100.0 9.350 2.781 13.589 0.000 0.000 0.000 3/27000 110.0 8.511 2.513 12.459 0.000 0.000 0.000 3/27000 120.0 7.820 2.295 11.528 0.000 0.000 0.000 3/27000 130.0 7.241 2.115 10.744 0.000 0.000 0.000 3/27000 140.0 6.749 1.963 10.071 0.000 0.000 0.000 3/27000 150.0 6.324 1.834 9.486 0.000 0.000 0.000 3/27000 160.0 5.953 1.722 8.969 0.000 0.000 0.000 3/27000 170.0 5.626 1.624 8.510 0.000 0.000 0.000 3/27000 180.0 5.335 1.538 8.098 0.000 0.000 0.000 3/27000 190.0 5.074 1.461 7.725 0.000 0.000 0.000 3/27000 200.0 4.839 1.392 7.386 0.000 0.000 0.000 3/27000 210.0 4.625 1.330 7.077 0.000 0.000 0.000 3/27000 220.0 4.430 1.273 6.792 0.000 0.000 0.000 3/27000 230.0 4.251 1.221 6.530 0.000 0.000 0.000 3/27000 240.0 4.086 1.173 6.287 0.000 0.000 0.000 3/27000 250.0 3.933 1.129 6.061 0.000 0.000 0.000 3/27000 260.0 3.792 1.088 5.851 0.000 0.000 0.000 3/27000 270.0 3.661 1.051 5.655 0.000 0.000 0.000 3/27000 280.0 3.538 1.015 5.471 0.000 0.000 0.000 3/27000 290.0 3.423 0.982 5.299 0.000 0.000 0.000 3/27000 300.0 3.316 0.952 5.137 0.000 0.000 0.000 3/27000 310.0 3.215 0.923 4.985 0.000 0.000 0.000 3/27000 320.0 3.120 0.895 4.841 0.000 0.000 0.000 3/27000 330.0 3.031 0.870 4.705 0.000 0.000 0.000 3/27000 340.0 2.946 0.845 4.577 0.000 0.000 0.000 3/27000 350.0 2.866 0.823 4.455 0.000 0.000 0.000 3/27000 360.0 2.790 0.801 4.339 0.000 0.000 0.000 3/27000 370.0 2.718 0.780 4.230 0.000 0.000 0.000 3/27000 380.0 2.650 0.761 4.125 0.000 0.000 0.000 3/27000 390.0 2.585 0.742 4.025 0.000 0.000 0.000 3/27000 400.0 2.523 0.724 3.930 0.000 0.000 0.000 3/27000 410.0 2.464 0.707 3.840 0.000 0.000 0.000 3/27000 420.0 2.407 0.691 3.753 0.000 0.000 0.000 3/27000 430.0 2.354 0.676 3.670 0.000 0.000 0.000 3/27000 440.0 2.302 0.661 3.591 0.000 0.000 0.000 3/27000 450.0 2.253 0.647 3.515 0.000 0.000 0.000 3/27000 460.0 2.205 0.633 3.442 0.000 0.000 0.000 3/27000 470.0 2.160 0.620 3.372 0.000 0.000 0.000 3/27000 480.0 2.116 0.608 3.304 0.000 0.000 0.000 3/27000 490.0 2.075 0.596 3.240 0.000 0.000 0.000 3/27000 500.0 2.034 0.584 3.177 0.000 0.000 0.000 3/27000 510.0 1.996 0.573 3.118 0.000 0.000 0.000 3/27000 520.0 1.958 0.563 3.060 0.000 0.000 0.000 3/27000 530.0 1.922 0.552 3.004 0.000 0.000 0.000 3/27000 540.0 1.888 0.542 2.950 0.000 0.000 0.000 3/27000 550.0 1.854 0.533 2.899 0.000 0.000 0.000 3/27000 560.0 1.822 0.524 2.848 0.000 0.000 0.000 3/27000 570.0 1.791 0.515 2.800 0.000 0.000 0.000 3/27000 580.0 1.761 0.506 2.753 0.000 0.000 0.000 3/27000 590.0 1.731 0.498 2.708 0.000 0.000 0.000 3/27000 600.0 1.703 0.489 2.664 0.000 0.000 0.000 3/27000 610.0 1.676 0.482 2.622 0.000 0.000 0.000 3/27000 620.0 1.649 0.474 2.581 0.000 0.000 0.000 3/27000 630.0 1.624 0.467 2.541 0.000 0.000 0.000 3/27000 640.0 1.599 0.460 2.502 0.000 0.000 0.000 3/27000 650.0 1.575 0.453 2.465 0.000 0.000 0.000 3/27000 660.0 1.551 0.446 2.428 0.000 0.000 0.000 3/27000 670.0 1.529 0.439 2.393 0.000 0.000 0.000 3/27000 680.0 1.507 0.433 2.358 0.000 0.000 0.000 3/27000 690.0 1.485 0.427 2.325 0.000 0.000 0.000 3/27000 700.0 1.464 0.421 2.292 0.000 0.000 0.000 3/27000 710.0 1.444 0.415 2.261 0.000 0.000 0.000 3/27000 720.0 1.424 0.409 2.230 0.000 0.000 0.000 3/27000 730.0 1.405 0.404 2.200 0.000 0.000 0.000 3/27000 740.0 1.386 0.399 2.171 0.000 0.000 0.000 3/27000 750.0 1.368 0.393 2.143 0.000 0.000 0.000 3/27000 760.0 1.351 0.388 2.115 0.000 0.000 0.000 3/27000 770.0 1.333 0.383 2.088 0.000 0.000 0.000 3/27000 780.0 1.316 0.378 2.062 0.000 0.000 0.000 3/27000 790.0 1.300 0.374 2.036 0.000 0.000 0.000 3/27000 800.0 1.284 0.369 2.011 0.000 0.000 0.000 3/27000 810.0 1.268 0.365 1.987 0.000 0.000 0.000 3/27000 820.0 1.253 0.360 1.963 0.000 0.000 0.000 3/27000 830.0 1.238 0.356 1.940 0.000 0.000 0.000 3/27000 840.0 1.224 0.352 1.917 0.000 0.000 0.000 3/27000 850.0 1.209 0.348 1.895 0.000 0.000 0.000 3/27000 860.0 1.196 0.344 1.873 0.000 0.000 0.000 3/27000 870.0 1.182 0.340 1.852 0.000 0.000 0.000 3/27000 880.0 1.169 0.336 1.831 0.000 0.000 0.000 3/27000 890.0 1.156 0.332 1.811 0.000 0.000 0.000 3/27000 900.0 1.143 0.329 1.791 0.000 0.000 0.000 3/27000 910.0 1.131 0.325 1.772 0.000 0.000 0.000 3/27000 920.0 1.118 0.322 1.753 0.000 0.000 0.000 3/27000 930.0 1.107 0.318 1.734 0.000 0.000 0.000 3/27000 940.0 1.095 0.315 1.716 0.000 0.000 0.000 3/27000 950.0 1.083 0.312 1.698 0.000 0.000 0.000 3/27000 960.0 1.072 0.308 1.680 0.000 0.000 0.000 3/27000 970.0 1.061 0.305 1.663 0.000 0.000 0.000 3/27000 980.0 1.051 0.302 1.647 0.000 0.000 0.000 3/27000 990.0 1.040 0.299 1.630 0.000 0.000 0.000 3/27000 1000.0 1.030 0.296 1.614 0.000 0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m10109.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:53:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|