----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:25:49]------------------------- 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 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.300449355000000 -4.139068335000000 0.000000000000000 b 5.300449355000000 4.139068335000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.338909500000000 Atomic positions (fractional): *1 K 0.67167874857567 0.98149964986766 0.75000000000000 39.098 2 K 0.32832125142433 0.01850035013234 0.25000000000000 39.098 3 K 0.01850035013234 0.32832125142433 0.75000000000000 39.098 4 K 0.98149964986766 0.67167874857567 0.25000000000000 39.098 *5 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 6 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 *7 Bi 0.22693246183395 0.77306753816605 0.75000000000000 208.980 8 Bi 0.77306753816605 0.22693246183395 0.25000000000000 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.600898709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.278136670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.338909500000000 Atomic positions (fractional): *1 K 0.82658919922167 0.15491045064599 0.75000000000000 39.098 > 1 2 K 0.17341080077833 0.84508954935401 0.25000000000000 39.098 > 2 3 K 0.17341080077833 0.15491045064599 0.75000000000000 39.098 > 3 4 K 0.82658919922167 0.84508954935401 0.25000000000000 39.098 > 4 5 K 0.32658919922167 0.65491045064599 0.75000000000000 39.098 > 1 6 K 0.67341080077833 0.34508954935400 0.25000000000000 39.098 > 2 7 K 0.67341080077833 0.65491045064599 0.75000000000000 39.098 > 3 8 K 0.32658919922167 0.34508954935400 0.25000000000000 39.098 > 4 *9 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 5 10 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 6 11 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 5 12 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 6 *13 Bi 0.50000000000000 0.27306753816605 0.75000000000000 208.980 > 7 14 Bi 0.50000000000000 0.72693246183395 0.25000000000000 208.980 > 8 15 Bi 0.00000000000000 0.77306753816605 0.75000000000000 208.980 > 7 16 Bi 0.00000000000000 0.22693246183395 0.25000000000000 208.980 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.201797419999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.556273340000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.677819000000000 Atomic positions (fractional): *1 K 0.41329459961083 0.07745522532300 0.37500000000000 39.098 > 1 2 K 0.91329459961083 0.07745522532300 0.37500000000000 39.098 > 1 3 K 0.41329459961083 0.57745522532300 0.37500000000000 39.098 > 1 4 K 0.91329459961083 0.57745522532300 0.37500000000000 39.098 > 1 5 K 0.41329459961083 0.07745522532300 0.87500000000000 39.098 > 1 6 K 0.91329459961083 0.07745522532300 0.87500000000000 39.098 > 1 7 K 0.41329459961083 0.57745522532300 0.87500000000000 39.098 > 1 8 K 0.91329459961083 0.57745522532300 0.87500000000000 39.098 > 1 9 K 0.08670540038917 0.42254477467700 0.12500000000000 39.098 > 2 10 K 0.58670540038917 0.42254477467700 0.12500000000000 39.098 > 2 11 K 0.08670540038917 0.92254477467700 0.12500000000000 39.098 > 2 12 K 0.58670540038917 0.92254477467700 0.12500000000000 39.098 > 2 13 K 0.08670540038917 0.42254477467700 0.62500000000000 39.098 > 2 14 K 0.58670540038917 0.42254477467700 0.62500000000000 39.098 > 2 15 K 0.08670540038917 0.92254477467700 0.62500000000000 39.098 > 2 16 K 0.58670540038917 0.92254477467700 0.62500000000000 39.098 > 2 17 K 0.08670540038917 0.07745522532300 0.37500000000000 39.098 > 3 18 K 0.58670540038917 0.07745522532300 0.37500000000000 39.098 > 3 19 K 0.08670540038917 0.57745522532300 0.37500000000000 39.098 > 3 20 K 0.58670540038917 0.57745522532300 0.37500000000000 39.098 > 3 21 K 0.08670540038917 0.07745522532300 0.87500000000000 39.098 > 3 22 K 0.58670540038917 0.07745522532300 0.87500000000000 39.098 > 3 23 K 0.08670540038917 0.57745522532300 0.87500000000000 39.098 > 3 24 K 0.58670540038917 0.57745522532300 0.87500000000000 39.098 > 3 25 K 0.41329459961083 0.42254477467700 0.12500000000000 39.098 > 4 26 K 0.91329459961083 0.42254477467700 0.12500000000000 39.098 > 4 27 K 0.41329459961083 0.92254477467700 0.12500000000000 39.098 > 4 28 K 0.91329459961083 0.92254477467700 0.12500000000000 39.098 > 4 29 K 0.41329459961083 0.42254477467700 0.62500000000000 39.098 > 4 30 K 0.91329459961083 0.42254477467700 0.62500000000000 39.098 > 4 31 K 0.41329459961083 0.92254477467700 0.62500000000000 39.098 > 4 32 K 0.91329459961083 0.92254477467700 0.62500000000000 39.098 > 4 33 K 0.16329459961083 0.32745522532300 0.37500000000000 39.098 > 1 34 K 0.66329459961083 0.32745522532300 0.37500000000000 39.098 > 1 35 K 0.16329459961083 0.82745522532300 0.37500000000000 39.098 > 1 36 K 0.66329459961083 0.82745522532300 0.37500000000000 39.098 > 1 37 K 0.16329459961083 0.32745522532300 0.87500000000000 39.098 > 1 38 K 0.66329459961083 0.32745522532300 0.87500000000000 39.098 > 1 39 K 0.16329459961083 0.82745522532300 0.87500000000000 39.098 > 1 40 K 0.66329459961083 0.82745522532300 0.87500000000000 39.098 > 1 41 K 0.33670540038917 0.17254477467700 0.12500000000000 39.098 > 2 42 K 0.83670540038917 0.17254477467700 0.12500000000000 39.098 > 2 43 K 0.33670540038917 0.67254477467700 0.12500000000000 39.098 > 2 44 K 0.83670540038917 0.67254477467700 0.12500000000000 39.098 > 2 45 K 0.33670540038917 0.17254477467700 0.62500000000000 39.098 > 2 46 K 0.83670540038917 0.17254477467700 0.62500000000000 39.098 > 2 47 K 0.33670540038917 0.67254477467700 0.62500000000000 39.098 > 2 48 K 0.83670540038917 0.67254477467700 0.62500000000000 39.098 > 2 49 K 0.33670540038917 0.32745522532300 0.37500000000000 39.098 > 3 50 K 0.83670540038917 0.32745522532300 0.37500000000000 39.098 > 3 51 K 0.33670540038917 0.82745522532300 0.37500000000000 39.098 > 3 52 K 0.83670540038917 0.82745522532300 0.37500000000000 39.098 > 3 53 K 0.33670540038917 0.32745522532300 0.87500000000000 39.098 > 3 54 K 0.83670540038917 0.32745522532300 0.87500000000000 39.098 > 3 55 K 0.33670540038917 0.82745522532300 0.87500000000000 39.098 > 3 56 K 0.83670540038917 0.82745522532300 0.87500000000000 39.098 > 3 57 K 0.16329459961083 0.17254477467700 0.12500000000000 39.098 > 4 58 K 0.66329459961083 0.17254477467700 0.12500000000000 39.098 > 4 59 K 0.16329459961083 0.67254477467700 0.12500000000000 39.098 > 4 60 K 0.66329459961083 0.67254477467700 0.12500000000000 39.098 > 4 61 K 0.16329459961083 0.17254477467700 0.62500000000000 39.098 > 4 62 K 0.66329459961083 0.17254477467700 0.62500000000000 39.098 > 4 63 K 0.16329459961083 0.67254477467700 0.62500000000000 39.098 > 4 64 K 0.66329459961083 0.67254477467700 0.62500000000000 39.098 > 4 *65 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 5 66 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 5 67 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 5 68 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 5 69 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 5 70 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 5 71 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 5 72 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 5 73 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 6 74 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 6 75 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 6 76 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 6 77 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 6 78 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 6 79 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 6 80 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 6 81 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 5 82 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 5 83 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 5 84 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 5 85 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 5 86 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 5 87 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 5 88 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 5 89 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 6 90 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 6 91 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 6 92 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 6 93 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 6 94 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 6 95 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 6 96 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 6 *97 Bi 0.25000000000000 0.13653376908302 0.37500000000000 208.980 > 7 98 Bi 0.75000000000000 0.13653376908302 0.37500000000000 208.980 > 7 99 Bi 0.25000000000000 0.63653376908302 0.37500000000000 208.980 > 7 100 Bi 0.75000000000000 0.63653376908302 0.37500000000000 208.980 > 7 101 Bi 0.25000000000000 0.13653376908302 0.87500000000000 208.980 > 7 102 Bi 0.75000000000000 0.13653376908302 0.87500000000000 208.980 > 7 103 Bi 0.25000000000000 0.63653376908302 0.87500000000000 208.980 > 7 104 Bi 0.75000000000000 0.63653376908302 0.87500000000000 208.980 > 7 105 Bi 0.25000000000000 0.36346623091698 0.12500000000000 208.980 > 8 106 Bi 0.75000000000000 0.36346623091698 0.12500000000000 208.980 > 8 107 Bi 0.25000000000000 0.86346623091698 0.12500000000000 208.980 > 8 108 Bi 0.75000000000000 0.86346623091698 0.12500000000000 208.980 > 8 109 Bi 0.25000000000000 0.36346623091698 0.62500000000000 208.980 > 8 110 Bi 0.75000000000000 0.36346623091698 0.62500000000000 208.980 > 8 111 Bi 0.25000000000000 0.86346623091698 0.62500000000000 208.980 > 8 112 Bi 0.75000000000000 0.86346623091698 0.62500000000000 208.980 > 8 113 Bi 0.00000000000000 0.38653376908302 0.37500000000000 208.980 > 7 114 Bi 0.50000000000000 0.38653376908302 0.37500000000000 208.980 > 7 115 Bi 0.00000000000000 0.88653376908302 0.37500000000000 208.980 > 7 116 Bi 0.50000000000000 0.88653376908302 0.37500000000000 208.980 > 7 117 Bi 0.00000000000000 0.38653376908302 0.87500000000000 208.980 > 7 118 Bi 0.50000000000000 0.38653376908302 0.87500000000000 208.980 > 7 119 Bi 0.00000000000000 0.88653376908302 0.87500000000000 208.980 > 7 120 Bi 0.50000000000000 0.88653376908302 0.87500000000000 208.980 > 7 121 Bi 0.00000000000000 0.11346623091698 0.12500000000000 208.980 > 8 122 Bi 0.50000000000000 0.11346623091698 0.12500000000000 208.980 > 8 123 Bi 0.00000000000000 0.61346623091698 0.12500000000000 208.980 > 8 124 Bi 0.50000000000000 0.61346623091698 0.12500000000000 208.980 > 8 125 Bi 0.00000000000000 0.11346623091698 0.62500000000000 208.980 > 8 126 Bi 0.50000000000000 0.11346623091698 0.62500000000000 208.980 > 8 127 Bi 0.00000000000000 0.61346623091698 0.62500000000000 208.980 > 8 128 Bi 0.50000000000000 0.61346623091698 0.62500000000000 208.980 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5985142 0.0000000 0.0000000 0.0000000 11.8824949 0.0000000 0.0000000 0.0000000 12.4583826 -------------------------- Born effective charges -------------------------- 1 K 1.1529523 0.0050997 0.0000000 0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 2 K 1.1529523 0.0050997 0.0000000 0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 3 K 1.1529523 -0.0050997 0.0000000 -0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 4 K 1.1529523 -0.0050997 0.0000000 -0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 5 Ag -0.7396055 0.0000000 0.0000000 0.0000000 0.7152729 -0.7231847 0.0000000 -1.6670483 0.3999507 6 Ag -0.7396055 0.0000000 0.0000000 0.0000000 0.7152729 0.7231847 0.0000000 1.6670483 0.3999507 7 Bi -1.5662990 0.0000000 0.0000000 0.0000000 -3.1277664 0.0000000 0.0000000 0.0000000 -2.6262619 8 Bi -1.5662990 0.0000000 0.0000000 0.0000000 -3.1277664 0.0000000 0.0000000 0.0000000 -2.6262619 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 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: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.670 Solver_block: 160 / 160 - Time: 0.440 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.124 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 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: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:25:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:25:58]------------------------- 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 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.300449355000000 -4.139068335000000 0.000000000000000 b 5.300449355000000 4.139068335000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.338909500000000 Atomic positions (fractional): 1 K 0.67167874857567 0.98149964986766 0.75000000000000 39.098 2 K 0.32832125142433 0.01850035013234 0.25000000000000 39.098 3 K 0.01850035013234 0.32832125142433 0.75000000000000 39.098 4 K 0.98149964986766 0.67167874857567 0.25000000000000 39.098 5 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 6 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 7 Bi 0.22693246183395 0.77306753816605 0.75000000000000 208.980 8 Bi 0.77306753816605 0.22693246183395 0.25000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.201797419999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.556273340000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.677819000000000 Atomic positions (fractional): 1 K 0.41329459961083 0.07745522532300 0.37500000000000 39.098 > 1 2 K 0.91329459961083 0.07745522532300 0.37500000000000 39.098 > 1 3 K 0.41329459961083 0.57745522532300 0.37500000000000 39.098 > 1 4 K 0.91329459961083 0.57745522532300 0.37500000000000 39.098 > 1 5 K 0.41329459961083 0.07745522532300 0.87500000000000 39.098 > 1 6 K 0.91329459961083 0.07745522532300 0.87500000000000 39.098 > 1 7 K 0.41329459961083 0.57745522532300 0.87500000000000 39.098 > 1 8 K 0.91329459961083 0.57745522532300 0.87500000000000 39.098 > 1 9 K 0.08670540038917 0.42254477467700 0.12500000000000 39.098 > 9 10 K 0.58670540038917 0.42254477467700 0.12500000000000 39.098 > 9 11 K 0.08670540038917 0.92254477467700 0.12500000000000 39.098 > 9 12 K 0.58670540038917 0.92254477467700 0.12500000000000 39.098 > 9 13 K 0.08670540038917 0.42254477467700 0.62500000000000 39.098 > 9 14 K 0.58670540038917 0.42254477467700 0.62500000000000 39.098 > 9 15 K 0.08670540038917 0.92254477467700 0.62500000000000 39.098 > 9 16 K 0.58670540038917 0.92254477467700 0.62500000000000 39.098 > 9 17 K 0.08670540038917 0.07745522532300 0.37500000000000 39.098 > 17 18 K 0.58670540038917 0.07745522532300 0.37500000000000 39.098 > 17 19 K 0.08670540038917 0.57745522532300 0.37500000000000 39.098 > 17 20 K 0.58670540038917 0.57745522532300 0.37500000000000 39.098 > 17 21 K 0.08670540038917 0.07745522532300 0.87500000000000 39.098 > 17 22 K 0.58670540038917 0.07745522532300 0.87500000000000 39.098 > 17 23 K 0.08670540038917 0.57745522532300 0.87500000000000 39.098 > 17 24 K 0.58670540038917 0.57745522532300 0.87500000000000 39.098 > 17 25 K 0.41329459961083 0.42254477467700 0.12500000000000 39.098 > 25 26 K 0.91329459961083 0.42254477467700 0.12500000000000 39.098 > 25 27 K 0.41329459961083 0.92254477467700 0.12500000000000 39.098 > 25 28 K 0.91329459961083 0.92254477467700 0.12500000000000 39.098 > 25 29 K 0.41329459961083 0.42254477467700 0.62500000000000 39.098 > 25 30 K 0.91329459961083 0.42254477467700 0.62500000000000 39.098 > 25 31 K 0.41329459961083 0.92254477467700 0.62500000000000 39.098 > 25 32 K 0.91329459961083 0.92254477467700 0.62500000000000 39.098 > 25 33 K 0.16329459961083 0.32745522532300 0.37500000000000 39.098 > 1 34 K 0.66329459961083 0.32745522532300 0.37500000000000 39.098 > 1 35 K 0.16329459961083 0.82745522532300 0.37500000000000 39.098 > 1 36 K 0.66329459961083 0.82745522532300 0.37500000000000 39.098 > 1 37 K 0.16329459961083 0.32745522532300 0.87500000000000 39.098 > 1 38 K 0.66329459961083 0.32745522532300 0.87500000000000 39.098 > 1 39 K 0.16329459961083 0.82745522532300 0.87500000000000 39.098 > 1 40 K 0.66329459961083 0.82745522532300 0.87500000000000 39.098 > 1 41 K 0.33670540038917 0.17254477467700 0.12500000000000 39.098 > 9 42 K 0.83670540038917 0.17254477467700 0.12500000000000 39.098 > 9 43 K 0.33670540038917 0.67254477467700 0.12500000000000 39.098 > 9 44 K 0.83670540038917 0.67254477467700 0.12500000000000 39.098 > 9 45 K 0.33670540038917 0.17254477467700 0.62500000000000 39.098 > 9 46 K 0.83670540038917 0.17254477467700 0.62500000000000 39.098 > 9 47 K 0.33670540038917 0.67254477467700 0.62500000000000 39.098 > 9 48 K 0.83670540038917 0.67254477467700 0.62500000000000 39.098 > 9 49 K 0.33670540038917 0.32745522532300 0.37500000000000 39.098 > 17 50 K 0.83670540038917 0.32745522532300 0.37500000000000 39.098 > 17 51 K 0.33670540038917 0.82745522532300 0.37500000000000 39.098 > 17 52 K 0.83670540038917 0.82745522532300 0.37500000000000 39.098 > 17 53 K 0.33670540038917 0.32745522532300 0.87500000000000 39.098 > 17 54 K 0.83670540038917 0.32745522532300 0.87500000000000 39.098 > 17 55 K 0.33670540038917 0.82745522532300 0.87500000000000 39.098 > 17 56 K 0.83670540038917 0.82745522532300 0.87500000000000 39.098 > 17 57 K 0.16329459961083 0.17254477467700 0.12500000000000 39.098 > 25 58 K 0.66329459961083 0.17254477467700 0.12500000000000 39.098 > 25 59 K 0.16329459961083 0.67254477467700 0.12500000000000 39.098 > 25 60 K 0.66329459961083 0.67254477467700 0.12500000000000 39.098 > 25 61 K 0.16329459961083 0.17254477467700 0.62500000000000 39.098 > 25 62 K 0.66329459961083 0.17254477467700 0.62500000000000 39.098 > 25 63 K 0.16329459961083 0.67254477467700 0.62500000000000 39.098 > 25 64 K 0.66329459961083 0.67254477467700 0.62500000000000 39.098 > 25 65 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 65 66 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 65 67 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 65 68 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 65 69 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 65 70 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 65 71 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 65 72 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 65 73 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 73 74 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 73 75 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 73 76 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 73 77 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 73 78 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 73 79 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 73 80 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 73 81 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 65 82 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 65 83 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 65 84 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 65 85 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 65 86 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 65 87 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 65 88 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 65 89 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 73 90 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 73 91 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 73 92 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 73 93 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 73 94 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 73 95 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 73 96 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 73 97 Bi 0.25000000000000 0.13653376908302 0.37500000000000 208.980 > 97 98 Bi 0.75000000000000 0.13653376908302 0.37500000000000 208.980 > 97 99 Bi 0.25000000000000 0.63653376908302 0.37500000000000 208.980 > 97 100 Bi 0.75000000000000 0.63653376908302 0.37500000000000 208.980 > 97 101 Bi 0.25000000000000 0.13653376908302 0.87500000000000 208.980 > 97 102 Bi 0.75000000000000 0.13653376908302 0.87500000000000 208.980 > 97 103 Bi 0.25000000000000 0.63653376908302 0.87500000000000 208.980 > 97 104 Bi 0.75000000000000 0.63653376908302 0.87500000000000 208.980 > 97 105 Bi 0.25000000000000 0.36346623091698 0.12500000000000 208.980 > 105 106 Bi 0.75000000000000 0.36346623091698 0.12500000000000 208.980 > 105 107 Bi 0.25000000000000 0.86346623091698 0.12500000000000 208.980 > 105 108 Bi 0.75000000000000 0.86346623091698 0.12500000000000 208.980 > 105 109 Bi 0.25000000000000 0.36346623091698 0.62500000000000 208.980 > 105 110 Bi 0.75000000000000 0.36346623091698 0.62500000000000 208.980 > 105 111 Bi 0.25000000000000 0.86346623091698 0.62500000000000 208.980 > 105 112 Bi 0.75000000000000 0.86346623091698 0.62500000000000 208.980 > 105 113 Bi 0.00000000000000 0.38653376908302 0.37500000000000 208.980 > 97 114 Bi 0.50000000000000 0.38653376908302 0.37500000000000 208.980 > 97 115 Bi 0.00000000000000 0.88653376908302 0.37500000000000 208.980 > 97 116 Bi 0.50000000000000 0.88653376908302 0.37500000000000 208.980 > 97 117 Bi 0.00000000000000 0.38653376908302 0.87500000000000 208.980 > 97 118 Bi 0.50000000000000 0.38653376908302 0.87500000000000 208.980 > 97 119 Bi 0.00000000000000 0.88653376908302 0.87500000000000 208.980 > 97 120 Bi 0.50000000000000 0.88653376908302 0.87500000000000 208.980 > 97 121 Bi 0.00000000000000 0.11346623091698 0.12500000000000 208.980 > 105 122 Bi 0.50000000000000 0.11346623091698 0.12500000000000 208.980 > 105 123 Bi 0.00000000000000 0.61346623091698 0.12500000000000 208.980 > 105 124 Bi 0.50000000000000 0.61346623091698 0.12500000000000 208.980 > 105 125 Bi 0.00000000000000 0.11346623091698 0.62500000000000 208.980 > 105 126 Bi 0.50000000000000 0.11346623091698 0.62500000000000 208.980 > 105 127 Bi 0.00000000000000 0.61346623091698 0.62500000000000 208.980 > 105 128 Bi 0.50000000000000 0.61346623091698 0.62500000000000 208.980 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5985142 0.0000000 0.0000000 0.0000000 11.8824949 0.0000000 0.0000000 0.0000000 12.4583826 -------------------------- Born effective charges -------------------------- 1 K 1.1529523 0.0050997 0.0000000 0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 2 K 1.1529523 0.0050997 0.0000000 0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 3 K 1.1529523 -0.0050997 0.0000000 -0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 4 K 1.1529523 -0.0050997 0.0000000 -0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 5 Ag -0.7396055 0.0000000 0.0000000 0.0000000 0.7152729 -0.7231847 0.0000000 -1.6670483 0.3999507 6 Ag -0.7396055 0.0000000 0.0000000 0.0000000 0.7152729 0.7231847 0.0000000 1.6670483 0.3999507 7 Bi -1.5662990 0.0000000 0.0000000 0.0000000 -3.1277664 0.0000000 0.0000000 0.0000000 -2.6262619 8 Bi -1.5662990 0.0000000 0.0000000 0.0000000 -3.1277664 0.0000000 0.0000000 0.0000000 -2.6262619 ---------------------------------------------------------------------------- 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[ 65, 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: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (yz) -0.00000002 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:26:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:26:09]------------------------- 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 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.300449355000000 -4.139068335000000 0.000000000000000 b 5.300449355000000 4.139068335000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.338909500000000 Atomic positions (fractional): 1 K 0.67167874857567 0.98149964986766 0.75000000000000 39.098 2 K 0.32832125142433 0.01850035013234 0.25000000000000 39.098 3 K 0.01850035013234 0.32832125142433 0.75000000000000 39.098 4 K 0.98149964986766 0.67167874857567 0.25000000000000 39.098 5 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 6 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 7 Bi 0.22693246183395 0.77306753816605 0.75000000000000 208.980 8 Bi 0.77306753816605 0.22693246183395 0.25000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.201797419999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.556273340000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.677819000000000 Atomic positions (fractional): 1 K 0.41329459961083 0.07745522532300 0.37500000000000 39.098 > 1 2 K 0.91329459961083 0.07745522532300 0.37500000000000 39.098 > 1 3 K 0.41329459961083 0.57745522532300 0.37500000000000 39.098 > 1 4 K 0.91329459961083 0.57745522532300 0.37500000000000 39.098 > 1 5 K 0.41329459961083 0.07745522532300 0.87500000000000 39.098 > 1 6 K 0.91329459961083 0.07745522532300 0.87500000000000 39.098 > 1 7 K 0.41329459961083 0.57745522532300 0.87500000000000 39.098 > 1 8 K 0.91329459961083 0.57745522532300 0.87500000000000 39.098 > 1 9 K 0.08670540038917 0.42254477467700 0.12500000000000 39.098 > 9 10 K 0.58670540038917 0.42254477467700 0.12500000000000 39.098 > 9 11 K 0.08670540038917 0.92254477467700 0.12500000000000 39.098 > 9 12 K 0.58670540038917 0.92254477467700 0.12500000000000 39.098 > 9 13 K 0.08670540038917 0.42254477467700 0.62500000000000 39.098 > 9 14 K 0.58670540038917 0.42254477467700 0.62500000000000 39.098 > 9 15 K 0.08670540038917 0.92254477467700 0.62500000000000 39.098 > 9 16 K 0.58670540038917 0.92254477467700 0.62500000000000 39.098 > 9 17 K 0.08670540038917 0.07745522532300 0.37500000000000 39.098 > 17 18 K 0.58670540038917 0.07745522532300 0.37500000000000 39.098 > 17 19 K 0.08670540038917 0.57745522532300 0.37500000000000 39.098 > 17 20 K 0.58670540038917 0.57745522532300 0.37500000000000 39.098 > 17 21 K 0.08670540038917 0.07745522532300 0.87500000000000 39.098 > 17 22 K 0.58670540038917 0.07745522532300 0.87500000000000 39.098 > 17 23 K 0.08670540038917 0.57745522532300 0.87500000000000 39.098 > 17 24 K 0.58670540038917 0.57745522532300 0.87500000000000 39.098 > 17 25 K 0.41329459961083 0.42254477467700 0.12500000000000 39.098 > 25 26 K 0.91329459961083 0.42254477467700 0.12500000000000 39.098 > 25 27 K 0.41329459961083 0.92254477467700 0.12500000000000 39.098 > 25 28 K 0.91329459961083 0.92254477467700 0.12500000000000 39.098 > 25 29 K 0.41329459961083 0.42254477467700 0.62500000000000 39.098 > 25 30 K 0.91329459961083 0.42254477467700 0.62500000000000 39.098 > 25 31 K 0.41329459961083 0.92254477467700 0.62500000000000 39.098 > 25 32 K 0.91329459961083 0.92254477467700 0.62500000000000 39.098 > 25 33 K 0.16329459961083 0.32745522532300 0.37500000000000 39.098 > 1 34 K 0.66329459961083 0.32745522532300 0.37500000000000 39.098 > 1 35 K 0.16329459961083 0.82745522532300 0.37500000000000 39.098 > 1 36 K 0.66329459961083 0.82745522532300 0.37500000000000 39.098 > 1 37 K 0.16329459961083 0.32745522532300 0.87500000000000 39.098 > 1 38 K 0.66329459961083 0.32745522532300 0.87500000000000 39.098 > 1 39 K 0.16329459961083 0.82745522532300 0.87500000000000 39.098 > 1 40 K 0.66329459961083 0.82745522532300 0.87500000000000 39.098 > 1 41 K 0.33670540038917 0.17254477467700 0.12500000000000 39.098 > 9 42 K 0.83670540038917 0.17254477467700 0.12500000000000 39.098 > 9 43 K 0.33670540038917 0.67254477467700 0.12500000000000 39.098 > 9 44 K 0.83670540038917 0.67254477467700 0.12500000000000 39.098 > 9 45 K 0.33670540038917 0.17254477467700 0.62500000000000 39.098 > 9 46 K 0.83670540038917 0.17254477467700 0.62500000000000 39.098 > 9 47 K 0.33670540038917 0.67254477467700 0.62500000000000 39.098 > 9 48 K 0.83670540038917 0.67254477467700 0.62500000000000 39.098 > 9 49 K 0.33670540038917 0.32745522532300 0.37500000000000 39.098 > 17 50 K 0.83670540038917 0.32745522532300 0.37500000000000 39.098 > 17 51 K 0.33670540038917 0.82745522532300 0.37500000000000 39.098 > 17 52 K 0.83670540038917 0.82745522532300 0.37500000000000 39.098 > 17 53 K 0.33670540038917 0.32745522532300 0.87500000000000 39.098 > 17 54 K 0.83670540038917 0.32745522532300 0.87500000000000 39.098 > 17 55 K 0.33670540038917 0.82745522532300 0.87500000000000 39.098 > 17 56 K 0.83670540038917 0.82745522532300 0.87500000000000 39.098 > 17 57 K 0.16329459961083 0.17254477467700 0.12500000000000 39.098 > 25 58 K 0.66329459961083 0.17254477467700 0.12500000000000 39.098 > 25 59 K 0.16329459961083 0.67254477467700 0.12500000000000 39.098 > 25 60 K 0.66329459961083 0.67254477467700 0.12500000000000 39.098 > 25 61 K 0.16329459961083 0.17254477467700 0.62500000000000 39.098 > 25 62 K 0.66329459961083 0.17254477467700 0.62500000000000 39.098 > 25 63 K 0.16329459961083 0.67254477467700 0.62500000000000 39.098 > 25 64 K 0.66329459961083 0.67254477467700 0.62500000000000 39.098 > 25 65 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 65 66 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 65 67 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 65 68 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 65 69 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 65 70 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 65 71 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 65 72 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 65 73 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 73 74 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 73 75 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 73 76 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 73 77 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 73 78 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 73 79 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 73 80 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 73 81 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 65 82 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 65 83 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 65 84 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 65 85 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 65 86 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 65 87 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 65 88 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 65 89 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 73 90 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 73 91 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 73 92 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 73 93 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 73 94 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 73 95 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 73 96 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 73 97 Bi 0.25000000000000 0.13653376908302 0.37500000000000 208.980 > 97 98 Bi 0.75000000000000 0.13653376908302 0.37500000000000 208.980 > 97 99 Bi 0.25000000000000 0.63653376908302 0.37500000000000 208.980 > 97 100 Bi 0.75000000000000 0.63653376908302 0.37500000000000 208.980 > 97 101 Bi 0.25000000000000 0.13653376908302 0.87500000000000 208.980 > 97 102 Bi 0.75000000000000 0.13653376908302 0.87500000000000 208.980 > 97 103 Bi 0.25000000000000 0.63653376908302 0.87500000000000 208.980 > 97 104 Bi 0.75000000000000 0.63653376908302 0.87500000000000 208.980 > 97 105 Bi 0.25000000000000 0.36346623091698 0.12500000000000 208.980 > 105 106 Bi 0.75000000000000 0.36346623091698 0.12500000000000 208.980 > 105 107 Bi 0.25000000000000 0.86346623091698 0.12500000000000 208.980 > 105 108 Bi 0.75000000000000 0.86346623091698 0.12500000000000 208.980 > 105 109 Bi 0.25000000000000 0.36346623091698 0.62500000000000 208.980 > 105 110 Bi 0.75000000000000 0.36346623091698 0.62500000000000 208.980 > 105 111 Bi 0.25000000000000 0.86346623091698 0.62500000000000 208.980 > 105 112 Bi 0.75000000000000 0.86346623091698 0.62500000000000 208.980 > 105 113 Bi 0.00000000000000 0.38653376908302 0.37500000000000 208.980 > 97 114 Bi 0.50000000000000 0.38653376908302 0.37500000000000 208.980 > 97 115 Bi 0.00000000000000 0.88653376908302 0.37500000000000 208.980 > 97 116 Bi 0.50000000000000 0.88653376908302 0.37500000000000 208.980 > 97 117 Bi 0.00000000000000 0.38653376908302 0.87500000000000 208.980 > 97 118 Bi 0.50000000000000 0.38653376908302 0.87500000000000 208.980 > 97 119 Bi 0.00000000000000 0.88653376908302 0.87500000000000 208.980 > 97 120 Bi 0.50000000000000 0.88653376908302 0.87500000000000 208.980 > 97 121 Bi 0.00000000000000 0.11346623091698 0.12500000000000 208.980 > 105 122 Bi 0.50000000000000 0.11346623091698 0.12500000000000 208.980 > 105 123 Bi 0.00000000000000 0.61346623091698 0.12500000000000 208.980 > 105 124 Bi 0.50000000000000 0.61346623091698 0.12500000000000 208.980 > 105 125 Bi 0.00000000000000 0.11346623091698 0.62500000000000 208.980 > 105 126 Bi 0.50000000000000 0.11346623091698 0.62500000000000 208.980 > 105 127 Bi 0.00000000000000 0.61346623091698 0.62500000000000 208.980 > 105 128 Bi 0.50000000000000 0.61346623091698 0.62500000000000 208.980 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5985142 0.0000000 0.0000000 0.0000000 11.8824949 0.0000000 0.0000000 0.0000000 12.4583826 -------------------------- Born effective charges -------------------------- 1 K 1.1529523 0.0050997 0.0000000 0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 2 K 1.1529523 0.0050997 0.0000000 0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 3 K 1.1529523 -0.0050997 0.0000000 -0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 4 K 1.1529523 -0.0050997 0.0000000 -0.2432328 1.2062468 0.0000000 0.0000000 0.0000000 1.1131556 5 Ag -0.7396055 0.0000000 0.0000000 0.0000000 0.7152729 -0.7231847 0.0000000 -1.6670483 0.3999507 6 Ag -0.7396055 0.0000000 0.0000000 0.0000000 0.7152729 0.7231847 0.0000000 1.6670483 0.3999507 7 Bi -1.5662990 0.0000000 0.0000000 0.0000000 -3.1277664 0.0000000 0.0000000 0.0000000 -2.6262619 8 Bi -1.5662990 0.0000000 0.0000000 0.0000000 -3.1277664 0.0000000 0.0000000 0.0000000 -2.6262619 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.64, Number of G-points: 307, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 105 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 1.213 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( 16.367 -6.853 0.000) 17.744 0.315 ( 5.446 -15.999 0.000) 16.901 0.435 ( 10.410 -19.340 0.000) 21.963 1.246 ( -1.901 -0.601 0.000) 1.994 1.377 ( 1.524 -1.110 0.000) 1.885 1.601 ( 0.043 0.602 0.000) 0.603 1.601 ( 2.702 1.378 0.000) 3.033 1.709 ( 0.022 -0.544 0.000) 0.544 2.001 ( -3.264 0.379 0.000) 3.286 2.036 ( -2.008 6.328 0.000) 6.639 2.307 ( -7.490 -2.814 0.000) 8.001 2.359 ( -8.552 -2.886 0.000) 9.026 2.395 ( -4.138 -5.983 0.000) 7.275 2.600 ( 4.271 5.593 0.000) 7.037 2.816 ( 9.675 9.704 0.000) 13.703 2.929 ( -3.206 -9.972 0.000) 10.474 2.995 ( 1.446 -6.903 0.000) 7.053 3.232 ( -8.570 2.464 0.000) 8.917 3.409 ( 9.063 9.452 0.000) 13.095 3.589 ( 7.400 -0.471 0.000) 7.415 3.751 ( -1.024 2.414 0.000) 2.622 4.007 ( 1.449 2.479 0.000) 2.872 4.485 ( 0.120 -0.416 0.000) 0.433 5.212 ( -3.206 -1.998 0.000) 3.778 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 14.050 -7.468 0.000) 15.912 0.601 ( 4.817 -13.461 0.000) 14.297 0.807 ( 8.967 -13.942 0.000) 16.576 1.236 ( -0.754 -0.267 0.000) 0.800 1.386 ( -1.125 1.170 0.000) 1.623 1.589 ( -0.129 0.803 0.000) 0.814 1.639 ( 4.069 -1.268 0.000) 4.262 1.720 ( 0.040 -0.758 0.000) 0.759 1.908 ( -2.666 6.336 0.000) 6.874 1.954 ( -3.599 -0.142 0.000) 3.601 2.171 ( -5.022 5.648 0.000) 7.557 2.373 ( -5.055 0.696 0.000) 5.102 2.404 ( -2.314 -6.931 0.000) 7.307 2.628 ( 5.132 -0.937 0.000) 5.216 2.773 ( 6.672 8.765 0.000) 11.015 3.016 ( -3.063 -3.318 0.000) 4.516 3.108 ( -7.516 -1.729 0.000) 7.713 3.134 ( 2.326 -8.137 0.000) 8.463 3.369 ( 1.051 3.188 0.000) 3.356 3.681 ( -1.848 4.493 0.000) 4.858 3.681 ( 6.534 -0.508 0.000) 6.553 3.977 ( 1.504 3.682 0.000) 3.977 4.494 ( 0.149 -0.547 0.000) 0.567 5.202 ( -1.765 -0.521 0.000) 1.840 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 3.166 -8.410 0.000) 8.986 0.842 ( 9.638 -6.840 0.000) 11.819 1.043 ( 6.585 -4.668 0.000) 8.072 1.238 ( -0.404 -0.933 0.000) 1.017 1.321 ( -4.571 2.248 0.000) 5.094 1.576 ( -0.086 0.563 0.000) 0.570 1.711 ( 2.390 -2.162 0.000) 3.223 1.731 ( 0.057 -0.536 0.000) 0.539 1.795 ( -2.112 4.394 0.000) 4.875 1.934 ( -2.590 -2.284 0.000) 3.453 2.060 ( 0.637 5.540 0.000) 5.576 2.304 ( -2.366 1.821 0.000) 2.986 2.481 ( -3.159 -7.016 0.000) 7.694 2.701 ( 2.430 -1.966 0.000) 3.126 2.715 ( 4.817 7.432 0.000) 8.857 2.949 ( -3.942 2.015 0.000) 4.427 3.120 ( -2.244 -3.222 0.000) 3.926 3.287 ( 2.762 -7.985 0.000) 8.450 3.348 ( -0.241 0.209 0.000) 0.319 3.575 ( -2.423 6.101 0.000) 6.564 3.754 ( 4.169 -0.528 0.000) 4.202 3.937 ( 0.503 2.776 0.000) 2.821 4.503 ( 0.092 -0.361 0.000) 0.373 5.189 ( -0.970 -0.044 0.000) 0.971 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 -0.000 0.000) 0.000 1.248 ( -0.000 0.000 0.000) 0.000 1.252 ( 0.000 -0.000 0.000) 0.000 1.571 ( 0.000 -0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 -0.000 0.000) 0.000 1.949 ( 0.000 -0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 -0.000 0.000) 0.000 2.731 ( 0.000 -0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 -0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.419 ( -0.000 0.000 0.000) 0.000 3.459 ( 0.000 -0.000 0.000) 0.000 3.785 ( 0.000 -0.000 0.000) 0.000 3.916 ( 0.000 -0.000 0.000) 0.000 4.506 ( 0.000 -0.000 0.000) 0.000 5.183 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 9.793 0.000 0.000) 9.793 0.286 ( 11.781 0.000 0.000) 11.781 0.629 ( 24.671 0.000 0.000) 24.671 1.194 ( -1.489 -0.000 0.000) 1.489 1.387 ( 0.616 0.000 0.000) 0.616 1.604 ( -0.196 -0.000 0.000) 0.196 1.648 ( 1.927 0.000 0.000) 1.927 1.705 ( 0.041 0.000 0.000) 0.041 1.904 ( -5.258 -0.000 0.000) 5.258 2.057 ( -3.840 -0.000 0.000) 3.840 2.259 ( -3.339 -0.000 0.000) 3.339 2.263 ( 5.251 0.000 0.000) 5.251 2.289 ( -4.816 -0.000 0.000) 4.816 2.705 ( 5.202 0.000 0.000) 5.202 2.811 ( -1.090 -0.000 0.000) 1.090 2.958 ( 2.567 0.000 0.000) 2.567 2.961 ( 2.964 0.000 0.000) 2.964 3.126 ( -10.212 -0.000 0.000) 10.212 3.589 ( -8.749 -0.000 0.000) 8.749 3.675 ( 6.975 0.000 0.000) 6.975 3.751 ( -2.013 -0.000 0.000) 2.013 4.093 ( 4.202 0.000 0.000) 4.202 4.484 ( 0.249 0.000 0.000) 0.249 5.132 ( -0.413 -0.000 0.000) 0.413 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 6.614 -14.631 0.000) 16.057 0.501 ( 8.950 -9.362 0.000) 12.952 0.910 ( 19.617 -1.920 0.000) 19.711 1.197 ( -2.907 -2.503 0.000) 3.836 1.363 ( -4.746 0.477 0.000) 4.770 1.597 ( -0.261 0.512 0.000) 0.575 1.676 ( 3.304 -0.099 0.000) 3.305 1.710 ( 0.052 -0.541 0.000) 0.543 1.882 ( -2.647 -1.580 0.000) 3.083 1.961 ( -3.732 5.233 0.000) 6.428 2.207 ( -2.100 1.483 0.000) 2.571 2.262 ( -6.499 -3.760 0.000) 7.508 2.319 ( 1.516 -0.866 0.000) 1.746 2.735 ( 6.574 3.724 0.000) 7.555 2.889 ( -0.364 -8.934 0.000) 8.941 2.952 ( 3.259 5.332 0.000) 6.249 3.011 ( -7.180 1.091 0.000) 7.263 3.050 ( 2.865 -6.642 0.000) 7.234 3.427 ( -4.900 5.654 0.000) 7.482 3.705 ( -2.752 2.280 0.000) 3.573 3.746 ( 4.689 -0.064 0.000) 4.689 4.084 ( 3.665 5.513 0.000) 6.620 4.490 ( 0.284 -0.333 0.000) 0.438 5.154 ( -1.556 -2.503 0.000) 2.947 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 5.864 -9.119 0.000) 10.842 0.755 ( 4.937 -12.892 0.000) 13.805 1.111 ( 6.847 0.257 0.000) 6.852 1.186 ( -4.054 -3.313 0.000) 5.235 1.287 ( -3.398 0.959 0.000) 3.531 1.584 ( -0.240 0.668 0.000) 0.710 1.720 ( 2.277 -0.732 0.000) 2.392 1.721 ( 0.046 -0.759 0.000) 0.761 1.842 ( -2.499 5.127 0.000) 5.704 1.869 ( -1.782 -0.287 0.000) 1.805 2.183 ( 3.289 2.544 0.000) 4.158 2.234 ( -6.346 -2.822 0.000) 6.945 2.352 ( -0.848 -3.103 0.000) 3.217 2.765 ( 6.081 2.561 0.000) 6.598 2.881 ( 1.420 5.911 0.000) 6.080 2.937 ( -1.666 2.399 0.000) 2.921 3.019 ( 0.034 -7.062 0.000) 7.062 3.197 ( 2.720 -8.040 0.000) 8.487 3.333 ( -3.030 0.855 0.000) 3.148 3.620 ( -3.160 4.236 0.000) 5.284 3.786 ( 1.860 0.066 0.000) 1.861 4.029 ( 2.395 6.154 0.000) 6.604 4.499 ( 0.217 -0.393 0.000) 0.449 5.165 ( -1.115 -1.357 0.000) 1.757 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 2.451 -3.969 0.000) 4.665 0.949 ( -0.298 -3.080 0.000) 3.094 1.015 ( -10.295 -2.534 0.000) 10.603 1.239 ( 0.377 -1.203 0.000) 1.261 1.284 ( 3.268 0.117 0.000) 3.271 1.573 ( -0.154 0.374 0.000) 0.404 1.732 ( 0.037 -0.590 0.000) 0.591 1.741 ( -0.988 -0.892 0.000) 1.331 1.762 ( -0.427 2.612 0.000) 2.646 1.870 ( 0.064 -1.421 0.000) 1.423 2.172 ( 5.777 7.055 0.000) 9.118 2.213 ( -4.731 -3.444 0.000) 5.852 2.399 ( -3.459 -6.810 0.000) 7.639 2.787 ( 4.231 3.049 0.000) 5.215 2.810 ( 3.378 8.181 0.000) 8.851 2.906 ( 0.535 -0.385 0.000) 0.660 3.100 ( 0.286 -3.812 0.000) 3.823 3.317 ( -1.818 -1.837 0.000) 2.584 3.349 ( 2.245 -7.923 0.000) 8.235 3.506 ( -3.142 5.670 0.000) 6.483 3.778 ( -2.133 1.054 0.000) 2.379 3.970 ( 2.036 4.596 0.000) 5.026 4.505 ( 0.109 -0.194 0.000) 0.223 5.174 ( -0.236 -0.978 0.000) 1.006 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -16.438 4.632 0.000) 17.078 0.896 ( -0.627 4.364 0.000) 4.409 1.065 ( 1.034 0.045 0.000) 1.035 1.248 ( 0.055 -0.071 0.000) 0.089 1.324 ( 1.614 -1.474 0.000) 2.186 1.571 ( -0.053 -0.186 0.000) 0.194 1.711 ( -3.586 1.470 0.000) 3.876 1.735 ( -0.060 0.102 0.000) 0.118 1.766 ( 1.489 -2.054 0.000) 2.537 1.907 ( 0.342 -2.765 0.000) 2.786 2.124 ( 5.100 5.968 0.000) 7.850 2.236 ( -2.521 -5.535 0.000) 6.082 2.473 ( -3.133 -7.786 0.000) 8.393 2.706 ( 1.111 8.788 0.000) 8.858 2.763 ( 2.040 5.153 0.000) 5.542 2.965 ( 4.710 -2.648 0.000) 5.403 3.153 ( 1.543 -1.800 0.000) 2.371 3.325 ( -1.567 -1.493 0.000) 2.164 3.369 ( -2.449 6.835 0.000) 7.260 3.495 ( 1.490 -7.302 0.000) 7.453 3.709 ( -5.291 1.591 0.000) 5.525 3.942 ( 1.487 2.071 0.000) 2.549 4.506 ( 0.015 0.152 0.000) 0.153 5.190 ( 0.487 -0.931 0.000) 1.051 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( -15.853 6.567 0.000) 17.159 0.758 ( -1.526 11.409 0.000) 11.511 0.990 ( 0.181 11.251 0.000) 11.252 1.243 ( 0.145 0.440 0.000) 0.464 1.364 ( 0.090 -2.173 0.000) 2.175 1.578 ( 0.020 -0.707 0.000) 0.707 1.628 ( -3.322 2.965 0.000) 4.453 1.730 ( -0.026 0.524 0.000) 0.525 1.843 ( 1.388 -5.249 0.000) 5.430 1.951 ( 0.478 -2.420 0.000) 2.466 2.162 ( 5.005 -3.633 0.000) 6.185 2.320 ( -0.312 -7.578 0.000) 7.584 2.534 ( 1.177 1.675 0.000) 2.047 2.595 ( -4.218 -0.063 0.000) 4.219 2.679 ( 0.102 7.397 0.000) 7.397 3.075 ( 5.987 -2.556 0.000) 6.510 3.176 ( 0.130 0.539 0.000) 0.554 3.234 ( -1.413 7.827 0.000) 7.953 3.331 ( -0.179 -1.094 0.000) 1.108 3.614 ( 0.872 -6.335 0.000) 6.395 3.621 ( -5.379 1.445 0.000) 5.570 3.940 ( 0.385 -0.416 0.000) 0.567 4.501 ( -0.033 0.487 0.000) 0.488 5.211 ( 0.661 -0.852 0.000) 1.078 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( 0.000 8.477 0.000) 8.477 0.538 ( 0.000 15.788 0.000) 15.788 0.741 ( 0.000 20.658 0.000) 20.658 1.247 ( -0.000 -0.664 0.000) 0.664 1.382 ( -0.000 -0.006 0.000) 0.006 1.576 ( 0.000 0.798 0.000) 0.798 1.590 ( -0.000 -0.857 0.000) 0.857 1.719 ( 0.000 0.755 0.000) 0.755 1.944 ( -0.000 -6.779 0.000) 6.779 1.991 ( -0.000 -2.189 0.000) 2.189 2.323 ( -0.000 -11.078 0.000) 11.078 2.434 ( 0.000 7.621 0.000) 7.621 2.447 ( -0.000 -8.658 0.000) 8.658 2.551 ( 0.000 8.824 0.000) 8.824 2.635 ( -0.000 -5.194 0.000) 5.194 3.087 ( 0.000 6.836 0.000) 6.836 3.104 ( 0.000 8.153 0.000) 8.153 3.204 ( -0.000 -4.774 0.000) 4.774 3.348 ( -0.000 -0.386 0.000) 0.386 3.555 ( 0.000 1.832 0.000) 1.832 3.703 ( -0.000 -4.613 0.000) 4.613 3.965 ( -0.000 -2.341 0.000) 2.341 4.492 ( 0.000 0.616 0.000) 0.616 5.228 ( -0.000 -0.702 0.000) 0.702 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 9.753 0.000 0.000) 9.753 0.546 ( 9.972 0.000 0.000) 9.972 1.107 ( -8.038 -0.000 0.000) 8.038 1.109 ( 14.941 0.000 0.000) 14.941 1.303 ( -5.260 -0.000 0.000) 5.260 1.597 ( -0.341 -0.000 0.000) 0.341 1.706 ( 0.063 0.000 0.000) 0.063 1.714 ( 3.428 0.000 0.000) 3.428 1.873 ( 1.195 0.000 0.000) 1.195 1.959 ( -4.020 -0.000 0.000) 4.020 2.152 ( -6.274 -0.000 0.000) 6.274 2.155 ( -4.769 -0.000 0.000) 4.769 2.385 ( 5.791 0.000 0.000) 5.791 2.821 ( 2.145 0.000 0.000) 2.145 2.852 ( 6.717 0.000 0.000) 6.717 2.949 ( -4.063 -0.000 0.000) 4.063 3.021 ( 1.942 0.000 0.000) 1.942 3.024 ( 2.784 0.000 0.000) 2.784 3.394 ( -6.827 -0.000 0.000) 6.827 3.686 ( -3.349 -0.000 0.000) 3.349 3.786 ( 2.266 0.000 0.000) 2.266 4.168 ( 2.009 0.000 0.000) 2.009 4.491 ( 0.338 0.000 0.000) 0.338 5.121 ( -0.412 -0.000 0.000) 0.412 ======================= Grid point 20 (14/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 7.139 -9.603 0.000) 11.966 0.699 ( 7.375 -5.504 0.000) 9.202 0.998 ( -14.081 -2.115 0.000) 14.239 1.225 ( 4.211 1.429 0.000) 4.447 1.279 ( 2.373 -1.099 0.000) 2.615 1.589 ( -0.321 0.434 0.000) 0.540 1.711 ( 0.051 -0.522 0.000) 0.524 1.741 ( 1.194 1.041 0.000) 1.584 1.877 ( 0.724 0.515 0.000) 0.888 1.882 ( -2.682 3.816 0.000) 4.664 2.108 ( -6.158 -3.114 0.000) 6.901 2.139 ( -2.651 -3.961 0.000) 4.766 2.430 ( 6.735 3.784 0.000) 7.725 2.875 ( 0.176 -1.418 0.000) 1.429 2.889 ( 6.052 3.808 0.000) 7.151 2.946 ( 1.232 -3.811 0.000) 4.005 3.017 ( 1.819 3.241 0.000) 3.717 3.116 ( 2.549 -6.518 0.000) 6.998 3.310 ( -3.957 1.519 0.000) 4.239 3.628 ( -3.490 2.128 0.000) 4.088 3.798 ( -0.017 0.212 0.000) 0.213 4.144 ( 1.442 4.944 0.000) 5.150 4.497 ( 0.276 -0.233 0.000) 0.361 5.131 ( -0.539 -1.547 0.000) 1.638 ======================= Grid point 21 (15/105) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -15.070 -0.136 0.000) 15.071 0.853 ( 3.785 -5.259 0.000) 6.479 0.870 ( 4.056 -9.942 0.000) 10.737 1.233 ( 0.379 -0.211 0.000) 0.434 1.321 ( 2.125 0.511 0.000) 2.186 1.578 ( -0.217 0.536 0.000) 0.579 1.716 ( -1.622 0.869 0.000) 1.840 1.722 ( 0.018 -0.744 0.000) 0.744 1.805 ( -0.551 3.445 0.000) 3.488 1.889 ( 1.682 0.225 0.000) 1.697 2.093 ( -5.157 -3.872 0.000) 6.448 2.198 ( -1.192 -6.336 0.000) 6.448 2.413 ( 4.101 7.403 0.000) 8.463 2.895 ( 4.486 3.853 0.000) 5.914 2.902 ( 2.922 -1.057 0.000) 3.107 2.966 ( 1.786 6.461 0.000) 6.703 3.033 ( 0.374 -5.031 0.000) 5.045 3.253 ( 1.835 -7.768 0.000) 7.982 3.273 ( -1.746 -0.960 0.000) 1.993 3.543 ( -3.028 3.986 0.000) 5.006 3.772 ( -2.350 1.689 0.000) 2.894 4.075 ( 1.353 5.845 0.000) 6.000 4.503 ( 0.156 -0.259 0.000) 0.303 5.150 ( -0.254 -1.664 0.000) 1.683 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -11.629 3.716 0.000) 12.208 0.927 ( 0.786 -0.532 0.000) 0.949 1.037 ( 1.920 -6.355 0.000) 6.638 1.241 ( 0.014 -0.545 0.000) 0.545 1.325 ( 0.337 0.164 0.000) 0.375 1.570 ( -0.089 0.248 0.000) 0.263 1.685 ( -2.020 0.622 0.000) 2.113 1.732 ( -0.034 -0.465 0.000) 0.467 1.771 ( 0.707 0.975 0.000) 1.204 1.903 ( 1.104 -0.116 0.000) 1.110 2.115 ( -2.720 -5.573 0.000) 6.201 2.275 ( 2.784 1.706 0.000) 3.265 2.331 ( -2.090 -0.296 0.000) 2.111 2.861 ( 0.911 9.173 0.000) 9.218 2.869 ( 2.160 4.979 0.000) 5.427 2.976 ( 3.874 -2.759 0.000) 4.756 3.107 ( -0.276 -4.738 0.000) 4.746 3.284 ( -0.630 -1.912 0.000) 2.013 3.388 ( 1.038 -7.633 0.000) 7.704 3.442 ( -1.884 5.178 0.000) 5.510 3.695 ( -3.283 3.486 0.000) 4.789 4.011 ( 1.031 4.437 0.000) 4.555 4.507 ( 0.050 -0.085 0.000) 0.098 5.174 ( 0.102 -1.584 0.000) 1.587 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 7.020 0.000) 7.020 0.887 ( 0.000 6.123 0.000) 6.123 1.089 ( 0.000 1.347 0.000) 1.347 1.249 ( -0.000 -0.211 0.000) 0.211 1.335 ( -0.000 -1.400 0.000) 1.400 1.570 ( -0.000 -0.272 0.000) 0.272 1.648 ( 0.000 2.256 0.000) 2.256 1.734 ( 0.000 0.073 0.000) 0.073 1.790 ( -0.000 -2.596 0.000) 2.596 1.922 ( -0.000 -1.531 0.000) 1.531 2.196 ( 0.000 4.767 0.000) 4.767 2.198 ( -0.000 -7.335 0.000) 7.335 2.423 ( -0.000 -8.296 0.000) 8.296 2.718 ( 0.000 10.090 0.000) 10.090 2.793 ( 0.000 6.692 0.000) 6.692 3.059 ( -0.000 -4.296 0.000) 4.296 3.159 ( -0.000 -2.105 0.000) 2.105 3.310 ( -0.000 -1.835 0.000) 1.835 3.336 ( 0.000 6.847 0.000) 6.847 3.514 ( -0.000 -7.558 0.000) 7.558 3.619 ( 0.000 2.920 0.000) 2.920 3.963 ( 0.000 2.649 0.000) 2.649 4.507 ( 0.000 0.215 0.000) 0.215 5.198 ( -0.000 -1.336 0.000) 1.336 ======================= Grid point 28 (18/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 6.431 0.000 0.000) 6.431 0.741 ( 6.185 0.000 0.000) 6.185 0.815 ( -13.433 -0.000 0.000) 13.433 1.240 ( -0.957 -0.000 0.000) 0.957 1.324 ( 4.262 0.000 0.000) 4.262 1.589 ( -0.283 -0.000 0.000) 0.283 1.708 ( 0.050 0.000 0.000) 0.050 1.766 ( 0.130 0.000 0.000) 0.130 1.870 ( -1.478 -0.000 0.000) 1.478 1.882 ( -2.333 -0.000 0.000) 2.333 2.018 ( -4.530 -0.000 0.000) 4.530 2.085 ( -0.548 -0.000 0.000) 0.548 2.545 ( 6.679 0.000 0.000) 6.679 2.896 ( 3.114 0.000 0.000) 3.114 2.923 ( 0.948 0.000 0.000) 0.948 2.999 ( 5.227 0.000 0.000) 5.227 3.061 ( 2.179 0.000 0.000) 2.179 3.079 ( 1.665 0.000 0.000) 1.665 3.278 ( -3.452 -0.000 0.000) 3.452 3.604 ( -3.166 -0.000 0.000) 3.166 3.793 ( -1.082 -0.000 0.000) 1.082 4.193 ( 0.329 0.000 0.000) 0.329 4.498 ( 0.229 0.000 0.000) 0.229 5.115 ( -0.148 -0.000 0.000) 0.148 ======================= Grid point 29 (19/105) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -9.279 -0.486 0.000) 9.292 0.778 ( 3.051 -7.261 0.000) 7.876 0.826 ( 2.950 -3.473 0.000) 4.556 1.233 ( -0.118 -0.061 0.000) 0.133 1.350 ( 1.135 0.813 0.000) 1.397 1.583 ( -0.151 0.382 0.000) 0.411 1.712 ( 0.021 -0.494 0.000) 0.495 1.731 ( -0.867 2.654 0.000) 2.792 1.843 ( -0.650 2.208 0.000) 2.302 1.881 ( -0.463 -2.364 0.000) 2.409 1.995 ( -2.911 -2.296 0.000) 3.707 2.110 ( -0.059 -3.224 0.000) 3.225 2.565 ( 3.386 5.588 0.000) 6.534 2.925 ( 2.887 -0.627 0.000) 2.955 2.967 ( -0.210 -3.402 0.000) 3.409 2.998 ( 2.621 4.041 0.000) 4.817 3.067 ( 2.288 3.563 0.000) 4.234 3.163 ( 1.232 -6.376 0.000) 6.494 3.243 ( -1.936 -0.383 0.000) 1.974 3.558 ( -1.958 2.021 0.000) 2.814 3.772 ( -1.329 1.074 0.000) 1.709 4.162 ( 0.250 4.033 0.000) 4.041 4.502 ( 0.112 -0.172 0.000) 0.206 5.124 ( -0.087 -1.319 0.000) 1.322 ======================= Grid point 30 (20/105) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 1.503 0.000) 1.503 0.899 ( -0.000 -3.573 0.000) 3.573 0.926 ( -0.000 -9.201 0.000) 9.201 1.236 ( -0.000 -0.228 0.000) 0.228 1.338 ( 0.000 1.201 0.000) 1.201 1.576 ( 0.000 0.488 0.000) 0.488 1.692 ( 0.000 1.651 0.000) 1.651 1.722 ( -0.000 -0.714 0.000) 0.714 1.804 ( 0.000 2.486 0.000) 2.486 1.905 ( -0.000 -0.794 0.000) 0.794 2.023 ( -0.000 -4.057 0.000) 4.057 2.182 ( -0.000 -6.498 0.000) 6.498 2.466 ( 0.000 9.451 0.000) 9.451 2.952 ( 0.000 4.194 0.000) 4.194 2.967 ( -0.000 -1.713 0.000) 1.713 2.993 ( 0.000 7.161 0.000) 7.161 3.027 ( -0.000 -4.828 0.000) 4.828 3.252 ( -0.000 -1.757 0.000) 1.757 3.276 ( -0.000 -7.562 0.000) 7.562 3.501 ( 0.000 3.879 0.000) 3.879 3.730 ( 0.000 3.109 0.000) 3.109 4.091 ( 0.000 5.203 0.000) 5.203 4.505 ( -0.000 -0.209 0.000) 0.209 5.148 ( -0.000 -1.808 0.000) 1.808 ======================= Grid point 38 (21/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 0.000 0.000 0.000) 0.000 0.738 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.116 ( -0.000 -0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.772 ( -0.000 -0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.501 ( 0.000 0.000 0.000) 0.000 5.113 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 67 (22/105) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 0.000 0.000 12.203) 12.203 0.343 ( 0.000 0.000 17.107) 17.107 0.468 ( 0.000 0.000 22.216) 22.216 1.197 ( 0.000 0.000 -1.373) 1.373 1.320 ( 0.000 0.000 -3.339) 3.339 1.588 ( 0.000 0.000 -0.223) 0.223 1.605 ( 0.000 0.000 -0.097) 0.097 1.680 ( 0.000 0.000 -2.647) 2.647 2.015 ( 0.000 0.000 -4.021) 4.021 2.024 ( 0.000 0.000 -0.182) 0.182 2.279 ( 0.000 0.000 -1.977) 1.977 2.310 ( 0.000 0.000 9.603) 9.603 2.557 ( 0.000 0.000 -6.164) 6.164 2.583 ( 0.000 0.000 -4.398) 4.398 2.644 ( 0.000 0.000 -7.672) 7.672 2.838 ( 0.000 0.000 -5.725) 5.725 2.949 ( 0.000 0.000 7.383) 7.383 3.389 ( 0.000 0.000 5.868) 5.868 3.413 ( 0.000 0.000 7.671) 7.671 3.512 ( 0.000 0.000 -1.629) 1.629 3.751 ( 0.000 0.000 -2.044) 2.044 3.977 ( 0.000 0.000 -3.641) 3.641 4.691 ( 0.000 0.000 2.942) 2.942 5.123 ( 0.000 0.000 -1.464) 1.464 ======================= Grid point 68 (23/105) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 3.970 -4.349 9.967) 11.576 0.397 ( 15.930 -2.963 7.951) 18.049 0.682 ( 4.469 -14.823 15.331) 21.788 1.208 ( -1.097 -1.340 -2.636) 3.154 1.348 ( 1.906 -1.264 -2.892) 3.687 1.590 ( 1.692 1.133 -0.535) 2.105 1.606 ( 0.445 0.045 0.183) 0.483 1.685 ( 0.058 -0.522 -2.532) 2.586 1.987 ( -4.500 -1.002 -1.180) 4.759 2.039 ( -2.111 1.231 -1.866) 3.075 2.227 ( 0.439 2.334 0.554) 2.439 2.315 ( -3.181 -1.899 1.949) 4.186 2.472 ( -5.057 1.863 -1.803) 5.683 2.557 ( 1.918 2.600 -3.645) 4.871 2.717 ( 5.759 1.187 -7.704) 9.691 2.909 ( 5.146 -2.861 -7.162) 9.271 2.997 ( -3.091 -6.874 5.077) 9.087 3.288 ( -8.811 1.919 4.958) 10.291 3.432 ( 0.890 0.039 4.636) 4.720 3.588 ( 7.401 -0.434 -0.507) 7.431 3.735 ( -0.281 1.588 -1.005) 1.900 3.977 ( 1.793 1.589 -2.706) 3.614 4.613 ( -1.386 4.635 7.029) 8.533 5.156 ( -0.950 -2.702 -3.500) 4.523 ======================= Grid point 69 (24/105) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 4.191 -12.018 -1.442) 12.809 0.646 ( 15.216 -4.546 4.281) 16.448 0.929 ( 5.372 -8.688 7.147) 12.467 1.213 ( -0.792 -1.232 -1.758) 2.288 1.369 ( -0.499 0.495 -1.667) 1.809 1.589 ( 0.469 0.691 -0.044) 0.836 1.631 ( 3.063 -0.831 -0.499) 3.212 1.695 ( 0.116 -0.660 -2.518) 2.605 1.937 ( -3.197 2.216 1.014) 4.020 1.969 ( -3.885 -0.196 3.032) 4.931 2.194 ( -0.145 5.408 1.816) 5.706 2.276 ( -5.817 -2.259 -3.230) 7.026 2.433 ( 0.669 -0.234 -1.331) 1.508 2.588 ( 1.714 -2.924 -3.347) 4.763 2.729 ( 5.201 5.204 -4.290) 8.517 3.015 ( 3.571 -2.933 -7.891) 9.145 3.032 ( -3.706 -3.254 0.260) 4.939 3.176 ( -7.006 -0.628 5.240) 8.771 3.429 ( -0.905 -0.118 4.040) 4.142 3.638 ( 1.263 2.275 -2.324) 3.489 3.730 ( 3.839 0.238 3.009) 4.884 3.969 ( 1.904 2.345 -0.584) 3.077 4.559 ( -0.507 1.447 5.445) 5.657 5.167 ( -1.252 -0.814 -3.097) 3.438 ======================= Grid point 70 (25/105) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 3.227 -10.113 -5.051) 11.756 0.866 ( 8.815 -4.513 1.571) 10.027 1.048 ( 5.176 0.429 -0.726) 5.244 1.231 ( -0.133 -1.512 -0.263) 1.540 1.319 ( -4.037 1.999 -0.198) 4.509 1.584 ( 0.122 0.350 0.662) 0.758 1.680 ( 1.794 -0.868 -1.576) 2.541 1.705 ( 0.162 -0.345 -2.667) 2.694 1.870 ( -1.821 1.792 3.938) 4.694 1.971 ( -3.176 -4.899 5.097) 7.750 2.101 ( 1.869 6.745 4.004) 8.063 2.245 ( -2.464 -0.174 -4.344) 4.997 2.484 ( 0.442 -4.761 -1.403) 4.983 2.626 ( -0.334 0.551 -3.705) 3.760 2.708 ( 3.157 3.185 -2.174) 4.984 2.988 ( -1.281 1.231 1.272) 2.185 3.092 ( -2.585 -2.177 -5.079) 6.100 3.161 ( 1.130 -2.754 -4.301) 5.231 3.422 ( -1.769 -0.927 2.593) 3.273 3.587 ( -0.565 3.308 1.410) 3.640 3.786 ( 3.584 -0.640 3.100) 4.782 3.953 ( 0.778 1.663 1.497) 2.369 4.544 ( -0.157 0.334 3.832) 3.849 5.160 ( -0.826 -0.106 -2.789) 2.910 ======================= Grid point 71 (26/105) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 0.000 -4.619) 4.619 0.944 ( 0.000 -0.000 -3.348) 3.348 1.085 ( 0.000 0.000 -0.625) 0.625 1.246 ( -0.000 0.000 -0.110) 0.110 1.254 ( 0.000 -0.000 0.121) 0.121 1.582 ( 0.000 -0.000 0.975) 0.975 1.694 ( 0.000 0.000 -1.286) 1.286 1.708 ( 0.000 0.000 -2.843) 2.843 1.847 ( 0.000 0.000 4.207) 4.207 2.010 ( 0.000 0.000 7.154) 7.154 2.048 ( 0.000 -0.000 2.892) 2.892 2.231 ( 0.000 0.000 -3.562) 3.562 2.554 ( 0.000 0.000 2.573) 2.573 2.584 ( 0.000 -0.000 -7.412) 7.412 2.705 ( 0.000 -0.000 -2.021) 2.021 2.977 ( 0.000 0.000 3.684) 3.684 3.078 ( 0.000 -0.000 -5.534) 5.534 3.206 ( 0.000 -0.000 -8.887) 8.887 3.416 ( -0.000 0.000 0.256) 0.256 3.555 ( 0.000 -0.000 5.023) 5.023 3.815 ( 0.000 -0.000 2.931) 2.931 3.944 ( 0.000 -0.000 2.429) 2.429 4.541 ( 0.000 -0.000 3.319) 3.319 5.156 ( 0.000 -0.000 -2.715) 2.715 ======================= Grid point 77 (27/105) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 5.435 0.000 14.539) 15.521 0.478 ( 8.546 0.000 12.485) 15.130 0.710 ( 19.359 0.000 8.821) 21.274 1.172 ( -1.805 -0.000 -2.029) 2.716 1.367 ( 1.876 0.000 -1.961) 2.714 1.602 ( -0.434 -0.000 -0.119) 0.450 1.631 ( 2.853 0.000 -0.933) 3.001 1.682 ( 0.189 0.000 -2.424) 2.431 1.902 ( -4.545 -0.000 -0.181) 4.549 2.032 ( -2.000 -0.000 -1.275) 2.372 2.184 ( -6.798 -0.000 -2.536) 7.255 2.357 ( 3.321 0.000 7.931) 8.598 2.391 ( -4.577 -0.000 1.629) 4.858 2.639 ( 4.175 0.000 -5.447) 6.863 2.742 ( 1.940 0.000 -12.278) 12.430 2.877 ( -2.931 -0.000 4.313) 5.214 3.013 ( 8.229 0.000 -2.576) 8.622 3.182 ( -9.800 -0.000 4.390) 10.738 3.441 ( -1.510 -0.000 -1.411) 2.066 3.662 ( 4.175 0.000 -2.251) 4.743 3.748 ( 1.072 0.000 0.652) 1.255 4.029 ( 3.942 0.000 -3.540) 5.298 4.626 ( -3.457 -0.000 6.664) 7.507 5.117 ( -0.462 -0.000 -1.528) 1.597 ======================= Grid point 78 (28/105) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 7.769 -2.537 6.653) 10.538 0.676 ( 7.002 -8.663 9.231) 14.467 0.962 ( 16.027 -3.332 5.091) 17.143 1.168 ( -2.609 -2.310 -2.426) 4.246 1.360 ( -2.822 0.710 -0.294) 2.925 1.593 ( -0.699 0.147 -0.290) 0.771 1.664 ( 2.771 -0.051 -1.264) 3.046 1.691 ( 0.875 -0.397 -1.779) 2.022 1.881 ( -2.045 -1.378 -0.011) 2.466 1.967 ( -3.417 3.540 1.073) 5.036 2.139 ( -6.068 -4.138 -4.386) 8.554 2.306 ( 0.504 5.172 5.693) 7.708 2.399 ( -0.507 -1.319 3.461) 3.738 2.647 ( 4.612 3.592 -7.151) 9.236 2.799 ( 2.350 -2.038 -10.314) 10.773 2.915 ( -1.916 -6.917 1.920) 7.430 3.055 ( -1.844 2.503 0.847) 3.222 3.104 ( 1.590 -0.268 2.285) 2.796 3.399 ( -4.167 0.072 0.534) 4.202 3.664 ( -1.463 1.320 -3.396) 3.926 3.779 ( 3.678 0.081 2.612) 4.512 4.049 ( 3.360 3.151 -2.571) 5.275 4.574 ( -1.385 1.702 6.237) 6.612 5.129 ( -1.066 -1.863 -2.248) 3.108 ======================= Grid point 79 (29/105) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 6.354 -8.027 -1.436) 10.338 0.862 ( 4.687 -6.191 4.035) 8.751 1.116 ( 1.693 0.821 -0.346) 1.913 1.191 ( 1.628 -3.761 1.361) 4.318 1.294 ( -3.808 1.314 0.750) 4.098 1.584 ( -0.478 0.080 0.042) 0.486 1.689 ( 0.623 -0.554 -2.487) 2.623 1.713 ( 1.890 0.184 -1.098) 2.194 1.875 ( -1.946 -1.008 1.031) 2.422 1.885 ( -1.909 2.304 3.850) 4.876 2.145 ( -5.223 -4.899 -4.828) 8.637 2.247 ( 3.386 5.101 4.970) 7.886 2.420 ( -0.705 -2.261 3.800) 4.478 2.657 ( 3.949 2.208 -7.930) 9.130 2.821 ( 2.907 3.181 -5.861) 7.275 2.994 ( -0.701 0.895 2.469) 2.718 2.995 ( -2.845 -5.571 -1.637) 6.466 3.159 ( 4.287 -1.060 -3.449) 5.603 3.364 ( -3.699 -2.014 3.026) 5.186 3.611 ( -2.384 2.224 -0.858) 3.371 3.812 ( 1.611 0.013 2.493) 2.969 4.022 ( 2.081 4.250 -0.509) 4.760 4.548 ( -0.330 0.630 4.434) 4.491 5.140 ( -0.898 -1.173 -2.488) 2.893 ======================= Grid point 80 (30/105) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 3.176 -5.484 -4.136) 7.567 0.956 ( 1.409 -1.564 -2.551) 3.307 1.021 ( -10.728 2.186 2.506) 11.231 1.237 ( -0.125 -0.722 -0.111) 0.741 1.287 ( 3.518 0.156 0.426) 3.547 1.579 ( -0.343 -0.002 0.538) 0.638 1.699 ( -0.033 -0.198 -2.410) 2.418 1.713 ( -0.178 0.876 -1.698) 1.919 1.859 ( 0.158 0.233 5.439) 5.447 1.886 ( -1.513 -3.486 2.901) 4.781 2.156 ( -4.045 -4.144 -4.045) 7.063 2.220 ( 5.395 6.500 4.439) 9.543 2.450 ( -2.930 -4.817 3.685) 6.735 2.657 ( 2.963 3.917 -8.458) 9.781 2.799 ( 4.586 4.711 -2.223) 6.940 2.967 ( -1.559 -0.153 2.254) 2.744 3.058 ( 1.463 -3.241 -3.871) 5.257 3.209 ( 0.954 -0.226 -7.202) 7.269 3.380 ( -0.662 -3.666 1.622) 4.064 3.551 ( -2.401 1.501 3.043) 4.157 3.806 ( -2.000 0.755 2.742) 3.477 3.984 ( 1.651 3.250 1.322) 3.878 4.542 ( -0.023 0.126 3.443) 3.446 5.148 ( -0.182 -0.859 -2.599) 2.743 ======================= Grid point 81 (31/105) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -11.658 4.161 1.546) 12.475 0.861 ( -2.930 7.192 -1.633) 7.936 1.000 ( 0.981 -2.451 -5.109) 5.751 1.244 ( 0.132 0.041 -0.319) 0.347 1.328 ( 1.926 -1.143 0.381) 2.271 1.576 ( -0.293 -0.137 0.553) 0.641 1.677 ( -2.106 1.351 -1.682) 3.015 1.708 ( -0.023 0.035 -2.795) 2.795 1.873 ( 1.596 -0.986 5.286) 5.609 1.936 ( -1.495 -4.778 5.090) 7.140 2.165 ( 4.986 6.499 3.455) 8.890 2.193 ( -2.220 -4.792 -2.756) 5.957 2.499 ( -3.121 -5.876 1.645) 6.854 2.600 ( 0.924 6.035 -7.208) 9.446 2.770 ( 2.640 6.066 -1.525) 6.789 2.986 ( 2.610 -2.172 0.303) 3.409 3.120 ( 1.186 -1.225 -5.826) 6.071 3.192 ( 0.447 1.512 -3.749) 4.067 3.433 ( 0.710 -1.383 0.279) 1.580 3.528 ( -1.871 -2.812 3.650) 4.973 3.749 ( -4.529 1.136 3.748) 5.987 3.962 ( 1.049 2.025 1.808) 2.910 4.542 ( 0.078 -0.108 3.395) 3.398 5.162 ( 0.448 -0.794 -2.766) 2.912 ======================= Grid point 82 (32/105) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -12.480 6.195 6.721) 15.469 0.686 ( -1.202 12.818 -4.335) 13.584 1.004 ( -0.040 3.667 -0.457) 3.695 1.236 ( 0.174 1.121 -0.486) 1.234 1.360 ( 0.173 -1.127 -0.573) 1.276 1.574 ( -0.623 0.005 -0.355) 0.717 1.621 ( -2.070 1.709 -0.353) 2.707 1.704 ( -0.024 0.460 -2.693) 2.732 1.927 ( 2.462 -2.615 4.570) 5.812 1.972 ( -1.300 -2.341 5.330) 5.965 2.172 ( 4.049 -0.941 0.923) 4.258 2.272 ( 0.166 -6.794 -3.692) 7.734 2.482 ( 0.823 6.822 -4.512) 8.221 2.575 ( -3.760 -5.767 -0.767) 6.927 2.677 ( -0.170 7.504 -2.109) 7.796 3.039 ( -0.062 2.029 -8.096) 8.346 3.112 ( 4.174 1.139 -2.331) 4.914 3.220 ( 1.371 -1.960 3.878) 4.557 3.439 ( 0.986 0.393 5.020) 5.131 3.569 ( -2.714 -3.509 -1.949) 4.845 3.687 ( -2.830 -0.015 4.267) 5.120 3.946 ( 0.034 0.716 0.707) 1.006 4.548 ( 0.116 -0.568 4.251) 4.291 5.179 ( 0.555 -0.518 -3.059) 3.152 ======================= Grid point 83 (33/105) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 0.000 6.596 10.092) 12.056 0.466 ( 0.000 14.122 -0.836) 14.147 0.879 ( 0.000 12.197 8.140) 14.664 1.224 ( 0.000 0.471 -1.792) 1.853 1.360 ( 0.000 1.084 -2.331) 2.571 1.564 ( -0.000 -0.296 -0.532) 0.609 1.601 ( -0.000 -0.060 0.625) 0.628 1.694 ( 0.000 0.695 -2.568) 2.660 1.990 ( -0.000 -2.116 -0.104) 2.119 2.007 ( -0.000 -4.480 5.418) 7.031 2.224 ( -0.000 -0.245 -5.138) 5.144 2.392 ( -0.000 -7.956 -4.473) 9.127 2.397 ( 0.000 4.243 -0.805) 4.319 2.574 ( 0.000 4.389 -1.136) 4.533 2.622 ( -0.000 -3.912 -1.838) 4.322 2.961 ( 0.000 5.800 -10.046) 11.601 3.114 ( 0.000 4.456 1.512) 4.705 3.282 ( -0.000 -4.556 6.217) 7.708 3.448 ( 0.000 0.499 7.135) 7.153 3.546 ( 0.000 1.315 -1.590) 2.063 3.703 ( -0.000 -2.684 0.401) 2.714 3.947 ( -0.000 -0.938 -1.381) 1.670 4.566 ( -0.000 -2.064 5.965) 6.312 5.185 ( 0.000 0.435 -3.647) 3.673 ======================= Grid point 86 (34/105) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 7.535 0.000 10.293) 12.756 0.668 ( 7.716 0.000 10.151) 12.751 1.097 ( -5.784 -0.000 -0.948) 5.861 1.125 ( 13.558 0.000 1.804) 13.678 1.315 ( -5.394 -0.000 1.283) 5.545 1.586 ( -0.552 -0.000 -1.076) 1.209 1.678 ( 0.411 0.000 -2.576) 2.608 1.714 ( 2.754 0.000 -0.283) 2.768 1.876 ( 1.274 0.000 0.205) 1.291 1.966 ( -3.009 -0.000 0.978) 3.164 2.028 ( -5.543 -0.000 -4.441) 7.102 2.292 ( -4.413 -0.000 5.264) 6.869 2.450 ( 4.827 0.000 5.990) 7.693 2.754 ( 5.122 0.000 -6.913) 8.604 2.777 ( 1.673 0.000 -11.474) 11.595 2.845 ( 0.403 0.000 0.120) 0.420 3.019 ( -3.402 -0.000 4.197) 5.403 3.173 ( 5.312 0.000 1.981) 5.669 3.341 ( -5.273 -0.000 -1.217) 5.412 3.647 ( -2.816 -0.000 -3.599) 4.570 3.813 ( 1.919 0.000 2.391) 3.066 4.111 ( 2.354 0.000 -4.044) 4.679 4.570 ( -1.391 -0.000 5.902) 6.063 5.105 ( -0.465 -0.000 -1.660) 1.723 ======================= Grid point 87 (35/105) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 7.409 -1.664 4.545) 8.850 0.816 ( 4.841 -6.219 7.295) 10.739 1.024 ( -10.215 -2.134 2.560) 10.745 1.229 ( 2.210 1.339 0.622) 2.658 1.281 ( 2.368 -1.138 0.509) 2.676 1.580 ( -0.333 0.063 -0.921) 0.981 1.685 ( 0.164 -0.417 -2.605) 2.643 1.733 ( 0.265 0.472 -0.837) 0.997 1.879 ( 0.576 1.155 0.489) 1.380 1.901 ( -1.796 2.342 1.764) 3.438 2.018 ( -3.776 -3.965 -3.515) 6.506 2.254 ( -3.242 -1.594 6.148) 7.131 2.483 ( 5.889 3.714 4.589) 8.339 2.753 ( 4.249 3.334 -9.405) 10.846 2.855 ( 2.486 -1.852 -8.306) 8.866 2.893 ( 0.104 -4.417 -0.867) 4.502 2.999 ( 0.519 -0.167 2.035) 2.107 3.218 ( 3.925 1.183 1.044) 4.230 3.291 ( -3.834 -1.300 1.877) 4.462 3.602 ( -3.131 1.111 -2.506) 4.161 3.823 ( -0.127 0.190 2.239) 2.250 4.104 ( 1.233 3.326 -3.221) 4.792 4.553 ( -0.530 0.514 4.767) 4.824 5.111 ( -0.480 -1.257 -1.958) 2.375 ======================= Grid point 88 (36/105) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 4.721 -4.551 -1.026) 6.638 0.869 ( -9.747 -0.792 2.724) 10.151 0.969 ( -0.024 -2.626 4.983) 5.633 1.225 ( -0.105 -0.571 -0.380) 0.694 1.326 ( 2.319 0.353 0.559) 2.411 1.576 ( -0.237 0.052 -0.277) 0.368 1.692 ( -0.192 -0.318 -2.528) 2.555 1.710 ( -1.815 0.539 -1.144) 2.212 1.850 ( 0.009 1.337 4.317) 4.519 1.891 ( 0.954 0.003 0.328) 1.009 2.035 ( -3.664 -4.243 -3.067) 6.390 2.273 ( -0.860 -3.893 5.138) 6.503 2.463 ( 3.417 6.527 4.376) 8.569 2.754 ( 3.508 3.412 -9.689) 10.854 2.893 ( 3.678 0.466 -3.161) 4.872 2.939 ( -0.584 -1.345 -3.244) 3.560 3.034 ( 1.774 -2.141 0.011) 2.781 3.225 ( 0.590 0.882 -3.628) 3.780 3.312 ( 0.000 -4.017 3.969) 5.647 3.544 ( -2.886 1.711 -0.070) 3.355 3.797 ( -2.255 1.489 2.405) 3.618 4.058 ( 1.017 3.929 -1.287) 4.258 4.544 ( -0.094 0.228 3.731) 3.739 5.127 ( -0.205 -1.434 -2.278) 2.700 ======================= Grid point 89 (37/105) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -9.004 3.789 6.215) 11.578 0.893 ( 0.914 -1.842 -2.527) 3.258 0.999 ( 1.246 -0.166 -3.249) 3.484 1.238 ( 0.082 -0.848 0.014) 0.852 1.335 ( 0.638 0.140 0.994) 1.189 1.573 ( -0.135 0.010 0.269) 0.301 1.669 ( -1.763 0.949 -1.502) 2.503 1.704 ( -0.058 -0.389 -2.697) 2.725 1.855 ( 0.453 -1.531 7.271) 7.444 1.905 ( 0.749 -0.513 0.214) 0.933 2.072 ( -2.249 -5.683 -2.735) 6.696 2.325 ( 3.094 2.200 4.082) 5.575 2.387 ( -2.205 0.768 4.469) 5.042 2.713 ( 1.326 5.896 -8.958) 10.805 2.883 ( 1.059 5.256 -3.794) 6.568 2.980 ( 3.012 -3.054 -0.481) 4.316 3.091 ( 0.349 -3.263 -1.711) 3.701 3.216 ( 0.311 1.024 -3.839) 3.986 3.390 ( 0.738 -5.177 -0.171) 5.232 3.490 ( -2.109 1.228 3.020) 3.883 3.731 ( -2.907 2.634 3.483) 5.246 4.016 ( 0.806 3.176 0.594) 3.330 4.542 ( 0.018 0.010 3.284) 3.284 5.148 ( 0.105 -1.391 -2.561) 2.916 ======================= Grid point 90 (38/105) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.000 6.466 8.099) 10.364 0.843 ( 0.000 8.006 -3.725) 8.830 1.023 ( -0.000 -0.927 -5.198) 5.280 1.246 ( -0.000 -0.002 -0.201) 0.201 1.344 ( -0.000 -0.887 0.720) 1.142 1.572 ( 0.000 0.024 0.198) 0.199 1.635 ( 0.000 1.821 -1.154) 2.156 1.707 ( 0.000 0.027 -2.766) 2.766 1.900 ( -0.000 -3.568 9.509) 10.156 1.924 ( -0.000 -1.546 0.190) 1.558 2.158 ( -0.000 -7.213 -2.858) 7.759 2.239 ( 0.000 6.432 4.254) 7.712 2.451 ( -0.000 -6.713 1.747) 6.937 2.613 ( 0.000 7.957 -7.334) 10.821 2.792 ( 0.000 7.249 -2.850) 7.789 3.047 ( -0.000 -1.926 -4.309) 4.720 3.135 ( -0.000 -2.217 -2.038) 3.011 3.201 ( 0.000 0.757 -1.227) 1.442 3.459 ( 0.000 0.712 5.614) 5.659 3.480 ( -0.000 -5.363 -2.930) 6.112 3.677 ( 0.000 1.472 4.939) 5.153 3.977 ( 0.000 2.656 1.327) 2.969 4.543 ( -0.000 -0.165 3.469) 3.473 5.169 ( -0.000 -1.134 -2.819) 3.038 ======================= Grid point 95 (39/105) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 5.090 0.000 6.965) 8.626 0.824 ( 5.060 0.000 7.335) 8.911 0.879 ( -10.404 -0.000 6.058) 12.039 1.229 ( -1.681 -0.000 -0.779) 1.852 1.325 ( 4.076 0.000 0.112) 4.077 1.578 ( -0.209 -0.000 -1.142) 1.160 1.683 ( 0.123 0.000 -2.510) 2.513 1.730 ( -1.615 -0.000 -3.024) 3.428 1.879 ( -1.139 -0.000 0.879) 1.439 1.907 ( -1.736 -0.000 2.610) 3.135 1.960 ( -0.511 -0.000 -2.403) 2.457 2.200 ( -2.693 -0.000 7.445) 7.918 2.587 ( 5.776 0.000 3.703) 6.861 2.831 ( 1.999 0.000 -12.707) 12.863 2.865 ( 4.139 0.000 -5.058) 6.536 2.876 ( 2.119 0.000 -2.004) 2.917 3.006 ( 1.220 0.000 0.436) 1.296 3.244 ( -2.386 -0.000 0.883) 2.544 3.264 ( 2.268 0.000 4.265) 4.831 3.574 ( -2.929 -0.000 -2.952) 4.159 3.816 ( -1.108 -0.000 2.123) 2.395 4.138 ( 0.211 0.000 -4.596) 4.601 4.551 ( -0.402 -0.000 4.532) 4.550 5.097 ( -0.177 -0.000 -1.759) 1.768 ======================= Grid point 96 (40/105) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -6.404 -0.276 7.112) 9.575 0.794 ( 2.576 -0.856 3.802) 4.672 0.919 ( 1.668 -4.791 6.592) 8.318 1.217 ( -0.355 -0.220 -1.212) 1.282 1.353 ( 1.180 0.471 0.258) 1.297 1.575 ( -0.112 0.087 -0.852) 0.864 1.687 ( 0.080 -0.315 -2.553) 2.573 1.701 ( -1.482 0.948 -2.866) 3.363 1.875 ( -0.576 0.328 1.798) 1.916 1.878 ( -0.535 -0.085 1.770) 1.851 1.968 ( -0.803 -1.345 -1.185) 1.964 2.200 ( -1.035 -2.906 6.903) 7.561 2.601 ( 2.996 5.165 3.046) 6.703 2.830 ( 1.559 2.146 -11.285) 11.592 2.909 ( 2.294 -1.444 -1.859) 3.287 2.925 ( 1.307 -1.530 -5.503) 5.859 3.030 ( 1.151 -1.021 -1.525) 2.167 3.228 ( -0.932 -0.167 -0.926) 1.324 3.285 ( 1.141 -0.697 6.225) 6.366 3.537 ( -1.883 1.074 -2.088) 3.009 3.796 ( -1.278 0.977 2.185) 2.713 4.116 ( 0.091 2.688 -3.933) 4.765 4.546 ( -0.120 0.186 3.984) 3.990 5.105 ( -0.085 -1.131 -1.933) 2.241 ======================= Grid point 97 (41/105) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.000 1.935 8.083) 8.311 0.852 ( -0.000 -3.696 -0.891) 3.802 0.989 ( -0.000 -2.746 2.386) 3.638 1.224 ( -0.000 -0.857 -0.509) 0.997 1.347 ( 0.000 0.820 0.872) 1.197 1.573 ( 0.000 0.075 -0.281) 0.291 1.673 ( 0.000 1.122 -1.911) 2.215 1.696 ( -0.000 -0.592 -2.558) 2.625 1.856 ( 0.000 0.934 5.042) 5.127 1.896 ( -0.000 -1.367 -0.597) 1.492 1.991 ( -0.000 -3.015 -1.598) 3.412 2.258 ( -0.000 -5.310 5.712) 7.799 2.510 ( 0.000 8.709 3.868) 9.529 2.796 ( 0.000 3.843 -10.322) 11.014 2.937 ( 0.000 0.852 -6.791) 6.845 2.959 ( -0.000 -2.391 -1.178) 2.665 3.053 ( -0.000 -1.536 0.467) 1.605 3.225 ( 0.000 0.020 -1.965) 1.965 3.323 ( -0.000 -3.613 3.183) 4.815 3.503 ( 0.000 1.759 -0.096) 1.762 3.758 ( 0.000 2.725 2.605) 3.769 4.070 ( 0.000 3.326 -1.707) 3.739 4.543 ( 0.000 0.114 3.503) 3.505 5.126 ( -0.000 -1.577 -2.247) 2.745 ======================= Grid point 105 (42/105) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -0.000 -0.000 8.997) 8.997 0.807 ( 0.000 0.000 6.493) 6.493 0.887 ( 0.000 0.000 6.269) 6.269 1.212 ( 0.000 0.000 -1.531) 1.531 1.364 ( 0.000 0.000 -0.026) 0.026 1.575 ( 0.000 0.000 -1.047) 1.047 1.685 ( 0.000 0.000 -2.353) 2.353 1.700 ( 0.000 0.000 -4.499) 4.499 1.858 ( 0.000 0.000 1.310) 1.310 1.886 ( 0.000 0.000 3.262) 3.262 1.956 ( 0.000 0.000 -0.442) 0.442 2.173 ( 0.000 0.000 7.056) 7.056 2.663 ( 0.000 0.000 2.323) 2.323 2.851 ( 0.000 0.000 -10.926) 10.926 2.913 ( -0.000 -0.000 -5.334) 5.334 2.924 ( 0.000 0.000 -2.146) 2.146 3.028 ( -0.000 -0.000 -3.166) 3.166 3.220 ( 0.000 0.000 -0.077) 0.077 3.289 ( 0.000 0.000 7.050) 7.050 3.534 ( 0.000 0.000 -2.699) 2.699 3.796 ( -0.000 -0.000 2.124) 2.124 4.137 ( 0.000 0.000 -5.041) 5.041 4.546 ( 0.000 0.000 4.075) 4.075 5.095 ( -0.000 -0.000 -1.793) 1.793 ======================= Grid point 134 (43/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 0.000 0.000 11.782) 11.782 0.668 ( 0.000 0.000 15.588) 15.588 0.843 ( 0.000 0.000 14.962) 14.962 1.170 ( 0.000 0.000 -1.003) 1.003 1.225 ( 0.000 0.000 -6.143) 6.143 1.583 ( 0.000 0.000 -0.226) 0.226 1.601 ( 0.000 0.000 -0.309) 0.309 1.602 ( 0.000 0.000 -5.291) 5.291 1.971 ( 0.000 0.000 -0.491) 0.491 2.017 ( 0.000 0.000 -0.484) 0.484 2.224 ( 0.000 0.000 -3.554) 3.554 2.440 ( 0.000 0.000 -11.617) 11.617 2.479 ( 0.000 0.000 -0.756) 0.756 2.502 ( 0.000 0.000 9.415) 9.415 2.507 ( 0.000 0.000 -2.483) 2.483 2.739 ( 0.000 0.000 -4.675) 4.675 3.075 ( 0.000 0.000 4.810) 4.810 3.436 ( 0.000 0.000 -6.535) 6.535 3.517 ( 0.000 0.000 6.438) 6.438 3.558 ( 0.000 0.000 6.348) 6.348 3.722 ( 0.000 0.000 -0.314) 0.314 3.892 ( 0.000 0.000 -4.517) 4.517 4.764 ( 0.000 0.000 4.225) 4.225 5.081 ( 0.000 0.000 -2.744) 2.744 ======================= Grid point 135 (44/105) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 7.435 -1.510 10.745) 13.154 0.616 ( 4.238 3.783 14.207) 15.301 0.936 ( 2.393 -5.548 9.289) 11.081 1.166 ( -1.399 -1.880 -1.106) 2.591 1.268 ( 3.427 -1.437 -4.997) 6.227 1.583 ( 1.153 0.742 -0.248) 1.394 1.606 ( 0.203 -0.476 -0.818) 0.968 1.611 ( 0.533 -0.610 -4.115) 4.194 1.969 ( -3.743 -2.311 -0.037) 4.400 2.023 ( 0.679 -0.381 0.087) 0.783 2.215 ( -3.953 -1.153 -2.386) 4.759 2.384 ( -0.196 2.484 -3.896) 4.625 2.420 ( 1.951 5.468 2.833) 6.460 2.512 ( -2.220 -0.298 0.773) 2.370 2.567 ( 1.782 -2.808 -4.939) 5.954 2.783 ( 5.845 -0.393 -5.339) 7.926 3.077 ( -2.849 -1.638 2.455) 4.102 3.363 ( -9.202 -0.496 0.137) 9.216 3.518 ( 0.141 2.119 2.587) 3.347 3.580 ( 2.029 -1.093 1.705) 2.867 3.741 ( 2.927 -0.391 1.742) 3.429 3.918 ( 2.918 -0.573 -2.865) 4.129 4.730 ( -1.030 2.943 5.333) 6.178 5.089 ( -0.462 -1.056 -3.524) 3.708 ======================= Grid point 136 (45/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 3.151 -1.444 8.500) 9.179 0.759 ( 10.529 -3.793 6.830) 13.111 1.001 ( 2.843 0.833 0.124) 2.965 1.203 ( 0.112 -3.127 1.263) 3.374 1.319 ( 1.496 -0.716 -3.411) 3.793 1.589 ( 1.232 0.314 0.090) 1.275 1.618 ( 0.117 -0.656 -3.202) 3.270 1.632 ( 1.829 -0.375 -1.382) 2.323 1.946 ( -3.151 -0.203 0.620) 3.218 2.050 ( -2.146 -4.399 3.336) 5.923 2.177 ( -4.377 -1.250 -1.453) 4.778 2.334 ( 1.719 7.894 3.992) 9.011 2.386 ( 1.020 -0.193 -0.032) 1.038 2.517 ( -0.528 -3.756 -3.099) 4.898 2.619 ( 2.716 -0.235 -5.986) 6.577 2.858 ( 5.842 -0.152 -6.653) 8.856 3.036 ( -4.910 0.830 -0.743) 5.035 3.260 ( -8.411 0.452 1.559) 8.567 3.484 ( -1.104 1.161 1.580) 2.250 3.607 ( 0.648 -0.534 -0.145) 0.852 3.800 ( 4.241 -1.305 3.960) 5.947 3.961 ( 2.670 -0.404 -0.204) 2.708 4.674 ( -0.963 2.430 5.917) 6.468 5.093 ( -0.824 -0.425 -4.276) 4.375 ======================= Grid point 137 (46/105) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 2.994 -4.870 0.974) 5.799 0.887 ( 1.755 -0.865 -0.009) 1.957 1.034 ( 7.880 0.559 0.845) 7.945 1.237 ( 0.636 -0.723 0.942) 1.347 1.310 ( -2.590 1.063 -0.838) 2.923 1.600 ( 0.560 -0.174 0.885) 1.062 1.626 ( -0.048 -0.374 -4.765) 4.780 1.662 ( 1.921 -0.263 -0.804) 2.099 1.912 ( -1.720 0.485 1.488) 2.325 2.093 ( -3.642 -5.124 4.106) 7.509 2.159 ( -3.172 -2.241 -1.725) 4.250 2.238 ( 3.032 7.475 7.496) 11.012 2.422 ( 2.258 -1.465 -2.986) 4.020 2.575 ( -1.393 -3.874 -2.619) 4.879 2.639 ( 2.790 1.490 -4.443) 5.454 2.927 ( 3.305 -1.179 -8.027) 8.760 2.967 ( -1.481 1.479 -2.519) 3.275 3.147 ( -7.278 2.190 -1.196) 7.694 3.460 ( -0.809 0.604 2.224) 2.442 3.618 ( 0.305 -0.315 1.238) 1.313 3.864 ( 2.764 -1.201 4.382) 5.318 3.988 ( 1.164 -0.159 1.719) 2.082 4.639 ( -0.506 1.149 5.488) 5.629 5.086 ( -0.634 0.026 -4.565) 4.609 ======================= Grid point 138 (47/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 0.000 0.000 -2.978) 2.978 0.872 ( 0.000 -0.000 -2.591) 2.591 1.112 ( -0.000 0.000 2.549) 2.549 1.253 ( -0.000 0.000 1.230) 1.230 1.255 ( 0.000 -0.000 -0.027) 0.027 1.605 ( 0.000 -0.000 1.230) 1.230 1.629 ( 0.000 -0.000 -5.075) 5.075 1.675 ( 0.000 0.000 -0.830) 0.830 1.898 ( 0.000 0.000 1.858) 1.858 2.109 ( 0.000 0.000 2.677) 2.677 2.162 ( 0.000 -0.000 -2.904) 2.904 2.197 ( 0.000 0.000 9.756) 9.756 2.454 ( 0.000 -0.000 -4.769) 4.769 2.591 ( -0.000 -0.000 0.107) 0.107 2.645 ( 0.000 0.000 -4.014) 4.014 2.929 ( 0.000 -0.000 -7.213) 7.213 3.005 ( 0.000 -0.000 -0.522) 0.522 3.052 ( 0.000 -0.000 -7.455) 7.455 3.449 ( 0.000 0.000 3.074) 3.074 3.623 ( 0.000 -0.000 1.880) 1.880 3.891 ( 0.000 -0.000 4.361) 4.361 3.995 ( 0.000 -0.000 2.423) 2.423 4.627 ( 0.000 -0.000 5.209) 5.209 5.082 ( 0.000 -0.000 -4.639) 4.639 ======================= Grid point 144 (48/105) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 10.566 0.000 8.191) 13.369 0.705 ( 3.050 0.000 14.469) 14.787 0.938 ( 8.527 0.000 11.521) 14.334 1.128 ( -1.911 -0.000 -1.978) 2.750 1.311 ( 4.465 0.000 -3.538) 5.697 1.599 ( 0.399 0.000 -4.169) 4.188 1.600 ( -0.464 -0.000 -0.014) 0.464 1.626 ( 2.783 0.000 -1.455) 3.140 1.904 ( -3.397 -0.000 0.599) 3.449 2.027 ( -0.241 -0.000 0.667) 0.709 2.138 ( -6.673 -0.000 -2.454) 7.110 2.382 ( -1.736 -0.000 -1.306) 2.172 2.505 ( 1.079 0.000 -10.537) 10.592 2.519 ( 1.785 0.000 2.712) 3.247 2.550 ( 2.800 0.000 2.330) 3.643 2.854 ( 5.680 0.000 -4.576) 7.294 3.034 ( -1.618 -0.000 3.258) 3.637 3.246 ( -9.080 -0.000 0.828) 9.118 3.498 ( -4.175 -0.000 4.080) 5.838 3.591 ( 0.402 0.000 -3.675) 3.697 3.786 ( 4.637 0.000 2.772) 5.402 3.962 ( 4.390 0.000 -3.010) 5.323 4.735 ( -2.123 -0.000 4.997) 5.429 5.073 ( -0.607 -0.000 -2.871) 2.935 ======================= Grid point 145 (49/105) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 5.093 4.669 12.193) 14.015 0.823 ( 7.118 -2.714 6.130) 9.778 1.059 ( 6.476 0.011 2.144) 6.822 1.150 ( 1.417 -4.518 2.623) 5.413 1.343 ( 1.323 0.975 -1.717) 2.376 1.591 ( -1.254 -0.405 -0.003) 1.318 1.608 ( 0.108 -0.622 -4.279) 4.325 1.663 ( 3.423 0.211 -0.893) 3.543 1.888 ( -1.685 -1.372 0.753) 2.300 2.012 ( -1.731 0.433 3.220) 3.681 2.076 ( -6.120 -2.474 -2.337) 7.003 2.383 ( -0.284 -1.617 0.916) 1.880 2.478 ( 2.765 5.865 -1.324) 6.618 2.505 ( 1.597 2.375 -0.363) 2.885 2.616 ( 2.670 -3.025 -6.512) 7.661 2.917 ( 1.241 -2.354 -2.478) 3.636 3.019 ( 1.519 2.659 -1.449) 3.388 3.160 ( -6.824 -0.911 1.317) 7.009 3.453 ( -3.842 -0.712 3.321) 5.128 3.589 ( -1.308 -0.824 -3.465) 3.794 3.838 ( 3.617 -0.232 3.258) 4.873 4.004 ( 3.226 0.722 -1.842) 3.784 4.693 ( -1.781 1.860 5.673) 6.230 5.072 ( -0.823 -0.785 -3.461) 3.644 ======================= Grid point 146 (50/105) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 5.473 0.321 6.483) 8.490 0.903 ( 1.987 -0.291 0.625) 2.103 1.108 ( 3.201 -0.258 0.487) 3.248 1.238 ( 2.803 -1.656 2.829) 4.313 1.309 ( -2.091 2.237 0.455) 3.095 1.587 ( -1.171 -1.066 0.314) 1.614 1.618 ( 0.049 -0.557 -4.612) 4.646 1.691 ( 2.101 0.735 -1.078) 2.473 1.891 ( -0.663 -0.753 0.950) 1.382 1.992 ( -3.073 -2.403 5.742) 6.942 2.069 ( -3.320 -3.467 -2.473) 5.400 2.376 ( 1.106 4.240 7.577) 8.753 2.450 ( 3.602 0.774 -2.667) 4.549 2.515 ( 0.977 -0.519 -4.209) 4.352 2.684 ( 3.148 -1.043 -7.162) 7.893 2.937 ( -1.475 -0.880 -3.127) 3.567 3.005 ( 3.085 1.996 -1.894) 4.134 3.098 ( -3.458 1.391 -2.642) 4.569 3.430 ( -2.716 -1.304 3.241) 4.425 3.591 ( -1.766 -1.703 -1.053) 2.669 3.874 ( 1.272 -0.497 3.530) 3.785 4.017 ( 1.647 1.132 0.006) 1.998 4.651 ( -0.900 1.440 5.600) 5.852 5.074 ( -0.677 -0.594 -4.091) 4.189 ======================= Grid point 147 (51/105) ======================= q-point: ( 0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 3.627 -1.033 0.021) 3.771 0.893 ( 0.079 1.867 -2.413) 3.052 1.093 ( -5.584 2.697 4.251) 7.518 1.241 ( -0.602 0.104 0.642) 0.886 1.300 ( 3.657 0.622 0.840) 3.803 1.592 ( -0.782 -0.912 0.705) 1.393 1.625 ( 0.000 -0.356 -4.898) 4.911 1.684 ( -0.765 1.172 -1.427) 1.999 1.898 ( 0.633 -0.354 1.472) 1.641 2.020 ( -2.046 -5.195 6.722) 8.738 2.091 ( -2.290 -3.628 -1.993) 4.731 2.328 ( 3.900 5.870 5.817) 9.138 2.487 ( 2.139 0.035 -3.932) 4.476 2.520 ( -1.767 -0.610 -1.342) 2.301 2.717 ( 3.322 1.862 -6.254) 7.322 2.934 ( -0.134 -0.527 -3.802) 3.841 2.998 ( -2.029 1.954 -2.892) 4.037 3.080 ( 4.997 -0.370 -5.109) 7.156 3.425 ( -1.782 -1.497 2.887) 3.708 3.594 ( -2.272 -1.721 1.030) 3.031 3.877 ( -1.601 -0.096 4.213) 4.508 4.015 ( 1.010 1.145 1.498) 2.139 4.630 ( -0.239 0.485 5.228) 5.256 5.077 ( -0.126 -0.528 -4.479) 4.512 ======================= Grid point 148 (52/105) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.316 5.586 -1.449) 5.780 0.899 ( 0.296 1.876 -0.767) 2.048 0.938 ( -8.321 1.475 3.802) 9.266 1.242 ( 0.295 0.156 0.417) 0.534 1.332 ( 1.955 0.170 -0.260) 1.979 1.591 ( -0.850 -0.024 0.867) 1.215 1.629 ( -0.014 -0.077 -5.008) 5.009 1.648 ( -2.154 0.875 -1.288) 2.658 1.918 ( 1.165 -0.857 1.538) 2.111 2.096 ( -0.548 -6.583 7.765) 10.195 2.128 ( -0.679 -3.872 -2.342) 4.576 2.279 ( 4.176 7.309 6.269) 10.496 2.462 ( 0.528 4.424 -5.195) 6.844 2.527 ( -2.920 -3.856 0.240) 4.843 2.688 ( 0.395 5.004 -6.408) 8.140 2.920 ( -3.107 2.185 -8.047) 8.899 2.986 ( 5.307 -0.952 -2.964) 6.152 3.187 ( 6.658 -3.396 -0.294) 7.480 3.431 ( -1.724 -2.016 0.939) 2.814 3.589 ( -2.538 -1.556 1.942) 3.554 3.841 ( -3.307 0.804 5.206) 6.220 4.002 ( 0.385 1.834 1.916) 2.680 4.630 ( 0.160 -0.541 5.252) 5.282 5.087 ( 0.371 -0.610 -4.700) 4.753 ======================= Grid point 149 (53/105) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -0.306 7.116 2.891) 7.687 0.724 ( -7.673 6.487 9.074) 13.538 0.960 ( -0.040 -2.262 -3.217) 3.933 1.236 ( 0.220 1.204 0.728) 1.424 1.329 ( -0.317 1.603 -2.845) 3.281 1.572 ( -1.216 0.444 0.492) 1.385 1.620 ( -0.945 0.335 0.102) 1.008 1.627 ( -0.033 0.272 -4.929) 4.937 1.951 ( 1.016 -1.737 0.704) 2.132 2.173 ( 1.365 -2.307 1.196) 2.935 2.186 ( 1.175 2.663 9.009) 9.468 2.224 ( 0.124 -2.448 -0.446) 2.491 2.413 ( 1.609 2.660 -1.800) 3.592 2.549 ( -3.106 -3.492 -1.761) 4.994 2.597 ( -0.446 5.980 -4.831) 7.701 2.843 ( -2.272 3.489 -9.798) 10.646 3.078 ( 4.995 -1.581 -2.189) 5.678 3.315 ( 5.350 -3.794 3.587) 7.476 3.449 ( -1.050 -2.545 -2.244) 3.551 3.581 ( -2.512 -1.157 2.458) 3.699 3.784 ( -2.668 1.810 5.293) 6.198 3.967 ( -0.479 2.614 1.126) 2.887 4.649 ( 0.297 -1.718 5.723) 5.983 5.100 ( 0.417 -0.400 -4.725) 4.760 ======================= Grid point 150 (54/105) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 0.000 2.398 9.801) 10.090 0.575 ( 0.000 5.669 11.498) 12.820 0.974 ( 0.000 0.640 1.263) 1.416 1.208 ( 0.000 2.519 0.869) 2.665 1.286 ( 0.000 3.029 -5.131) 5.959 1.565 ( -0.000 -0.509 0.584) 0.775 1.610 ( 0.000 0.348 0.259) 0.434 1.620 ( 0.000 0.656 -4.930) 4.973 1.986 ( -0.000 -1.812 -0.111) 1.815 2.087 ( 0.000 7.193 1.452) 7.338 2.228 ( -0.000 -2.508 4.070) 4.780 2.304 ( -0.000 -5.808 -4.400) 7.286 2.401 ( 0.000 1.874 1.606) 2.468 2.540 ( 0.000 0.789 -0.229) 0.822 2.558 ( -0.000 -0.778 -4.123) 4.196 2.774 ( 0.000 3.065 -8.234) 8.786 3.118 ( 0.000 0.548 -1.194) 1.313 3.422 ( -0.000 -4.682 7.280) 8.655 3.464 ( -0.000 -0.019 -6.817) 6.817 3.572 ( -0.000 -0.294 4.957) 4.965 3.738 ( 0.000 1.627 3.163) 3.557 3.923 ( 0.000 2.205 -0.940) 2.397 4.687 ( -0.000 -2.966 6.012) 6.704 5.104 ( 0.000 0.370 -4.426) 4.441 ======================= Grid point 153 (55/105) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 4.232 0.000 11.048) 11.831 0.859 ( 6.065 0.000 7.948) 9.998 1.087 ( -1.674 -0.000 0.816) 1.862 1.182 ( 9.449 0.000 3.728) 10.158 1.347 ( -2.791 -0.000 1.433) 3.137 1.563 ( -1.785 -0.000 -0.786) 1.951 1.606 ( 0.289 0.000 -4.719) 4.728 1.702 ( 2.282 0.000 -0.963) 2.477 1.882 ( 1.286 0.000 0.423) 1.354 1.975 ( -5.556 -0.000 -1.303) 5.706 2.008 ( -1.093 -0.000 3.343) 3.517 2.360 ( -0.664 -0.000 2.333) 2.426 2.536 ( 1.743 0.000 -11.649) 11.779 2.575 ( 2.716 0.000 2.123) 3.447 2.636 ( 4.722 0.000 -0.621) 4.763 2.863 ( -2.587 -0.000 0.466) 2.629 3.080 ( -4.621 -0.000 1.459) 4.846 3.106 ( 5.383 0.000 -5.190) 7.477 3.399 ( -3.419 -0.000 4.079) 5.322 3.560 ( -2.362 -0.000 -4.687) 5.248 3.868 ( 1.614 0.000 3.000) 3.407 4.041 ( 1.748 0.000 -2.897) 3.383 4.685 ( -1.863 -0.000 5.592) 5.894 5.057 ( -0.622 -0.000 -3.129) 3.190 ======================= Grid point 154 (56/105) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 5.260 3.501 9.175) 11.141 0.923 ( 2.184 0.190 3.463) 4.099 1.096 ( -0.935 -2.678 4.511) 5.328 1.258 ( 0.076 1.260 2.398) 2.710 1.307 ( 0.347 -0.857 2.116) 2.309 1.556 ( -0.739 -0.893 -1.294) 1.737 1.612 ( 0.198 -0.368 -4.618) 4.637 1.707 ( -1.466 0.045 -1.800) 2.322 1.893 ( 1.007 0.349 0.811) 1.339 1.936 ( -1.784 -0.683 0.776) 2.062 2.007 ( -1.179 -1.441 3.139) 3.650 2.363 ( -1.160 -1.367 4.898) 5.216 2.544 ( 2.736 2.125 -9.422) 10.039 2.574 ( 3.584 3.598 1.595) 5.323 2.706 ( 5.026 -1.246 -5.494) 7.549 2.871 ( -2.305 -3.499 -1.328) 4.395 3.030 ( -1.692 0.989 0.932) 2.170 3.145 ( 3.737 2.134 -4.995) 6.593 3.379 ( -1.863 -1.154 3.941) 4.509 3.539 ( -2.646 -1.286 -3.514) 4.583 3.876 ( -0.385 -0.018 2.910) 2.935 4.045 ( 0.328 0.766 -2.446) 2.584 4.658 ( -1.110 0.949 5.569) 5.757 5.056 ( -0.474 -0.649 -3.517) 3.607 ======================= Grid point 155 (57/105) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 4.407 1.581 4.743) 6.665 0.915 ( -0.559 1.480 1.624) 2.267 1.073 ( -4.879 2.486 6.052) 8.162 1.233 ( -0.183 -0.762 1.255) 1.479 1.342 ( 2.244 0.163 1.031) 2.474 1.567 ( -0.413 -1.214 -0.629) 1.428 1.620 ( 0.062 -0.389 -4.664) 4.681 1.674 ( -3.188 0.300 -2.456) 4.036 1.903 ( 0.616 -0.275 1.094) 1.286 1.949 ( 0.148 -2.423 3.576) 4.322 2.020 ( -1.458 -2.332 2.876) 3.980 2.374 ( -0.522 -1.610 5.023) 5.300 2.531 ( 2.692 4.206 -1.644) 5.257 2.569 ( 2.589 2.548 -5.625) 6.696 2.765 ( 2.617 0.349 -7.831) 8.264 2.896 ( -0.984 -2.532 -2.437) 3.650 3.016 ( 0.840 0.312 -1.265) 1.551 3.152 ( 4.191 1.947 -2.926) 5.470 3.379 ( -1.611 -1.266 2.474) 3.213 3.532 ( -2.873 -1.906 -1.219) 3.657 3.858 ( -2.043 0.474 3.517) 4.095 4.037 ( 0.265 0.531 -0.797) 0.994 4.635 ( -0.403 0.735 5.289) 5.355 5.064 ( -0.167 -0.862 -4.052) 4.146 ======================= Grid point 156 (58/105) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 1.200 3.642 2.789) 4.742 0.884 ( -2.226 0.473 3.932) 4.543 0.953 ( -2.139 5.394 0.573) 5.831 1.247 ( 0.419 -0.257 1.010) 1.123 1.355 ( 0.912 0.513 0.641) 1.227 1.579 ( -0.308 -0.738 0.218) 0.829 1.624 ( -0.327 -0.150 -4.073) 4.088 1.635 ( -1.745 0.454 -3.002) 3.501 1.914 ( 0.186 -0.746 1.068) 1.316 2.012 ( 1.171 -4.634 5.811) 7.524 2.048 ( -1.544 -4.094 2.436) 5.008 2.401 ( 1.989 -0.379 3.131) 3.729 2.475 ( -0.825 4.214 3.356) 5.450 2.541 ( 1.005 4.002 -7.614) 8.660 2.749 ( -0.209 3.092 -8.358) 8.914 2.912 ( -0.958 -0.068 -6.982) 7.048 3.042 ( 4.000 -0.325 -1.648) 4.338 3.206 ( 3.903 -2.088 1.780) 4.771 3.376 ( -2.009 -1.625 -0.847) 2.719 3.529 ( -2.371 -1.928 0.756) 3.148 3.820 ( -2.111 0.900 5.199) 5.683 4.032 ( 0.383 1.029 0.738) 1.324 4.627 ( -0.040 0.065 5.104) 5.105 5.078 ( 0.093 -0.959 -4.506) 4.608 ======================= Grid point 157 (59/105) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 5.905 10.826) 12.332 0.783 ( 0.000 7.982 -1.417) 8.107 0.932 ( -0.000 -1.364 -3.438) 3.699 1.248 ( 0.000 0.332 0.700) 0.774 1.349 ( 0.000 0.991 -0.848) 1.304 1.576 ( 0.000 0.697 0.247) 0.739 1.615 ( 0.000 0.046 -0.619) 0.621 1.629 ( 0.000 0.018 -5.014) 5.014 1.932 ( -0.000 -1.397 0.801) 1.610 2.097 ( -0.000 -5.241 9.297) 10.672 2.118 ( -0.000 -6.192 -1.164) 6.301 2.346 ( 0.000 8.707 5.718) 10.416 2.470 ( -0.000 -3.886 0.332) 3.900 2.480 ( 0.000 4.408 -5.578) 7.109 2.682 ( 0.000 5.344 -6.963) 8.777 2.881 ( 0.000 2.743 -10.146) 10.510 3.090 ( -0.000 -1.408 -2.259) 2.662 3.277 ( -0.000 -4.127 6.384) 7.602 3.400 ( -0.000 -3.021 -5.180) 5.996 3.540 ( -0.000 -1.621 2.497) 2.977 3.791 ( 0.000 1.228 6.171) 6.292 4.007 ( 0.000 2.480 1.481) 2.888 4.632 ( -0.000 -0.783 5.293) 5.351 5.093 ( -0.000 -0.867 -4.763) 4.841 ======================= Grid point 162 (60/105) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 2.885 0.000 7.467) 8.005 0.978 ( 3.841 0.000 7.095) 8.068 1.034 ( -3.364 -0.000 9.145) 9.744 1.233 ( -4.096 -0.000 1.827) 4.484 1.332 ( 3.467 0.000 0.690) 3.535 1.546 ( -0.115 -0.000 -1.958) 1.961 1.612 ( 0.179 0.000 -4.523) 4.527 1.667 ( -4.009 -0.000 -3.202) 5.130 1.901 ( -0.233 -0.000 1.164) 1.187 1.934 ( 0.895 0.000 -0.501) 1.026 1.987 ( -0.553 -0.000 5.403) 5.432 2.341 ( -0.838 -0.000 6.680) 6.733 2.584 ( 1.953 0.000 -11.845) 12.005 2.639 ( 2.415 0.000 -0.910) 2.581 2.772 ( 6.157 0.000 -2.205) 6.540 2.819 ( -0.901 -0.000 -3.618) 3.728 3.018 ( -1.174 -0.000 1.092) 1.603 3.197 ( 2.186 0.000 -2.708) 3.481 3.363 ( 0.199 0.000 3.051) 3.058 3.498 ( -2.566 -0.000 -4.446) 5.133 3.865 ( -1.302 -0.000 2.569) 2.880 4.046 ( -0.832 -0.000 -4.122) 4.205 4.653 ( -0.844 -0.000 5.520) 5.584 5.046 ( -0.261 -0.000 -3.323) 3.333 ======================= Grid point 163 (61/105) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 2.427 1.564 7.525) 8.060 0.939 ( -0.775 3.264 8.697) 9.322 1.044 ( -1.977 -0.709 6.121) 6.471 1.212 ( -0.467 -1.369 1.272) 1.926 1.362 ( 1.219 -0.133 0.672) 1.398 1.550 ( -0.042 -0.630 -1.618) 1.737 1.615 ( -0.163 -0.316 -4.503) 4.518 1.631 ( -2.498 -0.523 -4.017) 4.759 1.896 ( -0.551 -0.217 1.559) 1.667 1.946 ( 1.276 -0.309 0.809) 1.542 1.985 ( -0.768 -0.544 5.497) 5.577 2.342 ( -0.466 -1.211 7.155) 7.272 2.594 ( 1.198 1.224 -10.669) 10.805 2.641 ( 1.684 2.630 -1.654) 3.534 2.799 ( 1.083 1.068 -6.427) 6.604 2.860 ( 1.712 -2.289 -3.374) 4.422 3.016 ( 0.143 -0.964 0.997) 1.394 3.209 ( 1.524 0.850 -0.588) 1.842 3.364 ( 0.104 0.406 1.584) 1.638 3.480 ( -1.830 -1.063 -3.494) 4.085 3.846 ( -1.304 0.546 2.657) 3.009 4.037 ( -0.516 -0.143 -3.582) 3.621 4.641 ( -0.335 0.539 5.384) 5.422 5.050 ( -0.103 -0.679 -3.587) 3.652 ======================= Grid point 164 (62/105) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 1.890 4.062) 4.480 0.895 ( 0.000 2.589 10.950) 11.252 1.006 ( 0.000 3.249 0.021) 3.249 1.238 ( -0.000 -1.449 1.875) 2.369 1.367 ( 0.000 0.299 0.937) 0.984 1.563 ( -0.000 -1.016 -0.784) 1.284 1.618 ( -0.000 -0.354 -3.480) 3.498 1.624 ( -0.000 -0.288 -4.607) 4.616 1.901 ( -0.000 -0.883 1.279) 1.554 1.978 ( -0.000 -2.343 0.051) 2.344 1.988 ( -0.000 -1.427 7.935) 8.062 2.368 ( -0.000 -2.487 5.227) 5.789 2.563 ( 0.000 4.464 -3.280) 5.540 2.603 ( 0.000 3.442 -5.347) 6.359 2.784 ( 0.000 1.722 -7.961) 8.145 2.896 ( -0.000 -1.430 -5.546) 5.728 3.046 ( -0.000 -1.894 0.109) 1.897 3.214 ( -0.000 -0.118 1.478) 1.482 3.354 ( 0.000 0.346 -0.458) 0.574 3.488 ( -0.000 -1.564 -1.515) 2.177 3.823 ( 0.000 1.089 3.813) 3.965 4.039 ( -0.000 -0.192 -1.354) 1.367 4.631 ( 0.000 0.496 5.179) 5.203 5.063 ( -0.000 -1.009 -4.067) 4.190 ======================= Grid point 172 (63/105) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -0.000 -0.000 11.548) 11.548 0.963 ( 0.000 0.000 8.360) 8.360 1.026 ( 0.000 0.000 6.966) 6.966 1.194 ( 0.000 0.000 0.387) 0.387 1.368 ( 0.000 0.000 0.468) 0.468 1.545 ( 0.000 0.000 -1.901) 1.901 1.605 ( 0.000 0.000 -4.972) 4.972 1.618 ( -0.000 -0.000 -4.314) 4.314 1.891 ( 0.000 0.000 1.893) 1.893 1.949 ( 0.000 0.000 -0.179) 0.179 1.981 ( 0.000 0.000 6.214) 6.214 2.330 ( 0.000 0.000 8.394) 8.394 2.609 ( 0.000 0.000 -12.012) 12.012 2.671 ( 0.000 0.000 -2.757) 2.757 2.811 ( 0.000 0.000 -5.926) 5.926 2.862 ( 0.000 0.000 -4.088) 4.088 3.005 ( -0.000 -0.000 2.338) 2.338 3.222 ( 0.000 0.000 0.385) 0.385 3.373 ( -0.000 -0.000 1.266) 1.266 3.461 ( 0.000 0.000 -4.424) 4.424 3.843 ( -0.000 -0.000 2.381) 2.381 4.031 ( 0.000 0.000 -5.035) 5.035 4.643 ( 0.000 0.000 5.436) 5.436 5.044 ( -0.000 -0.000 -3.390) 3.390 ======================= Grid point 201 (64/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 0.000 10.909) 10.909 0.942 ( 0.000 0.000 11.380) 11.380 1.041 ( 0.000 0.000 5.213) 5.213 1.083 ( 0.000 0.000 -8.158) 8.158 1.176 ( 0.000 0.000 2.353) 2.353 1.471 ( 0.000 0.000 -7.999) 7.999 1.580 ( 0.000 0.000 0.043) 0.043 1.593 ( 0.000 0.000 -0.460) 0.460 1.990 ( 0.000 0.000 2.299) 2.299 2.017 ( 0.000 0.000 0.977) 0.977 2.142 ( 0.000 0.000 -4.538) 4.538 2.224 ( 0.000 0.000 -9.682) 9.682 2.499 ( 0.000 0.000 1.539) 1.539 2.543 ( 0.000 0.000 6.682) 6.682 2.646 ( 0.000 0.000 -4.770) 4.770 2.659 ( 0.000 0.000 5.581) 5.581 3.129 ( 0.000 0.000 0.914) 0.914 3.273 ( 0.000 0.000 -8.798) 8.798 3.625 ( 0.000 0.000 4.153) 4.153 3.651 ( 0.000 0.000 3.007) 3.007 3.736 ( 0.000 0.000 1.354) 1.354 3.815 ( 0.000 0.000 -3.105) 3.105 4.851 ( 0.000 0.000 4.462) 4.462 5.017 ( 0.000 0.000 -3.695) 3.695 ======================= Grid point 202 (65/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 4.984 -2.432 9.764) 11.229 0.877 ( 1.655 6.373 10.907) 12.740 1.024 ( -0.027 3.074 0.297) 3.088 1.130 ( 3.781 -2.446 -5.357) 6.999 1.218 ( 1.461 -3.149 3.078) 4.640 1.485 ( 0.216 -1.349 -7.327) 7.454 1.588 ( 1.180 -0.019 0.315) 1.222 1.603 ( 0.627 -0.754 -0.295) 1.025 1.985 ( -3.013 -1.731 1.690) 3.864 2.040 ( 1.702 -1.295 1.832) 2.816 2.142 ( -3.339 -2.521 -4.756) 6.334 2.237 ( 2.403 0.077 -8.090) 8.440 2.497 ( -0.619 -0.233 0.383) 0.764 2.506 ( -3.695 -0.268 4.788) 6.055 2.631 ( 1.094 3.844 5.003) 6.403 2.704 ( 6.474 0.273 -1.815) 6.729 3.092 ( -2.985 2.056 -0.313) 3.638 3.260 ( -4.267 -1.056 -8.317) 9.407 3.581 ( -2.877 1.720 3.542) 4.876 3.628 ( -3.210 -0.726 1.701) 3.705 3.789 ( 4.733 -1.821 2.657) 5.726 3.872 ( 4.241 -2.455 -1.870) 5.244 4.831 ( -0.797 1.788 4.960) 5.333 5.013 ( -0.498 0.098 -4.164) 4.195 ======================= Grid point 203 (66/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 1.573 4.107 8.239) 9.339 0.894 ( 3.065 -0.787 5.220) 6.104 0.990 ( 5.033 2.220 0.978) 5.587 1.211 ( 3.420 -1.878 -4.123) 5.676 1.275 ( 1.397 -1.760 2.485) 3.350 1.505 ( 0.176 -0.806 -6.491) 6.543 1.605 ( 1.355 -0.157 0.827) 1.596 1.627 ( 1.412 -0.627 -0.155) 1.553 1.970 ( -2.693 -0.802 2.032) 3.467 2.078 ( -0.995 -2.290 -0.046) 2.498 2.148 ( -3.351 -4.129 -1.770) 5.605 2.271 ( 2.705 -0.139 -5.373) 6.017 2.482 ( -1.820 -0.113 -0.809) 1.995 2.495 ( -0.704 -1.033 1.678) 2.092 2.584 ( 1.780 3.614 6.513) 7.658 2.765 ( 6.622 1.901 -2.793) 7.434 3.010 ( -4.931 2.244 -1.107) 5.530 3.194 ( -7.094 0.885 -7.301) 10.219 3.535 ( -1.340 0.829 3.535) 3.870 3.615 ( -1.470 -1.253 0.142) 1.937 3.876 ( 4.003 -2.447 3.519) 5.865 3.956 ( 3.242 -2.321 -0.551) 4.025 4.789 ( -0.992 2.074 5.674) 6.122 5.001 ( -0.773 0.451 -4.979) 5.059 ======================= Grid point 204 (67/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 1.528 1.534 4.371) 4.878 0.872 ( -0.721 2.388 -1.190) 2.764 1.092 ( 7.228 -2.328 4.396) 8.774 1.253 ( 1.192 -0.006 -1.272) 1.743 1.302 ( 0.151 -0.565 2.019) 2.102 1.513 ( 0.071 -0.177 -6.251) 6.254 1.620 ( 0.616 -0.237 1.008) 1.205 1.650 ( 1.431 -0.007 -0.517) 1.521 1.949 ( -1.922 -0.184 2.415) 3.092 2.082 ( -1.894 -1.060 -3.091) 3.777 2.180 ( -2.445 -3.727 2.554) 5.137 2.294 ( 1.678 0.644 -2.092) 2.758 2.459 ( 0.629 1.564 1.809) 2.473 2.513 ( -0.564 -1.726 -2.922) 3.440 2.574 ( 1.318 0.737 2.031) 2.531 2.818 ( 6.353 0.457 -3.700) 7.366 2.922 ( -3.821 1.918 -0.992) 4.389 3.076 ( -7.886 2.418 -5.425) 9.873 3.521 ( -0.155 0.064 3.694) 3.698 3.624 ( -0.242 -0.959 -0.727) 1.227 3.946 ( 2.155 -1.679 3.644) 4.554 4.011 ( 1.420 -1.299 0.424) 1.970 4.753 ( -0.628 1.260 5.968) 6.132 4.985 ( -0.573 0.444 -5.540) 5.587 ======================= Grid point 205 (68/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.000 0.000 1.702) 1.702 0.845 ( 0.000 -0.000 -0.948) 0.948 1.169 ( -0.000 0.000 3.099) 3.099 1.251 ( 0.000 -0.000 -0.527) 0.527 1.302 ( 0.000 0.000 3.649) 3.649 1.515 ( 0.000 0.000 -6.237) 6.237 1.626 ( 0.000 -0.000 0.887) 0.887 1.658 ( 0.000 0.000 -0.894) 0.894 1.938 ( 0.000 0.000 2.425) 2.425 2.077 ( 0.000 -0.000 -3.909) 3.909 2.193 ( 0.000 0.000 4.082) 4.082 2.297 ( 0.000 0.000 -0.162) 0.162 2.453 ( 0.000 -0.000 2.591) 2.591 2.523 ( 0.000 -0.000 -5.866) 5.866 2.578 ( 0.000 0.000 0.199) 0.199 2.874 ( 0.000 -0.000 0.836) 0.836 2.893 ( 0.000 -0.000 -8.278) 8.278 2.977 ( 0.000 0.000 -2.036) 2.036 3.521 ( 0.000 0.000 3.853) 3.853 3.631 ( 0.000 0.000 -0.927) 0.927 3.972 ( 0.000 -0.000 3.559) 3.559 4.029 ( 0.000 -0.000 0.808) 0.808 4.739 ( 0.000 -0.000 6.010) 6.010 4.978 ( 0.000 -0.000 -5.723) 5.723 ======================= Grid point 211 (69/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 7.384 0.000 7.270) 10.362 0.941 ( 0.096 0.000 7.259) 7.260 1.100 ( 5.296 0.000 4.809) 7.153 1.119 ( 2.019 0.000 2.163) 2.959 1.242 ( 5.214 0.000 -2.521) 5.791 1.477 ( 0.526 0.000 -7.616) 7.634 1.602 ( 0.361 0.000 0.144) 0.389 1.612 ( 2.582 0.000 -0.441) 2.619 1.930 ( -3.112 -0.000 2.094) 3.751 2.056 ( 1.771 0.000 2.426) 3.004 2.074 ( -4.768 -0.000 -4.146) 6.319 2.265 ( 2.481 0.000 -8.459) 8.815 2.455 ( -3.427 -0.000 3.169) 4.668 2.488 ( -0.387 -0.000 -0.444) 0.589 2.701 ( 2.889 0.000 6.979) 7.553 2.781 ( 7.240 0.000 -1.997) 7.511 3.066 ( -4.756 -0.000 -0.045) 4.756 3.183 ( -6.235 -0.000 -6.502) 9.009 3.559 ( -4.926 -0.000 1.877) 5.272 3.559 ( -3.067 -0.000 0.355) 3.087 3.842 ( 5.309 0.000 2.608) 5.915 3.916 ( 5.208 0.000 -1.743) 5.492 4.831 ( -1.528 -0.000 4.766) 5.005 5.006 ( -0.843 -0.000 -3.877) 3.967 ======================= Grid point 212 (70/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 3.918 3.845 6.616) 8.597 0.931 ( 1.606 1.171 4.195) 4.642 1.090 ( 5.478 2.851 3.677) 7.187 1.232 ( 4.171 -3.310 3.857) 6.575 1.293 ( 4.125 1.063 -2.780) 5.086 1.494 ( 0.506 -1.006 -6.668) 6.762 1.605 ( -0.734 -0.682 1.002) 1.417 1.647 ( 2.739 -0.061 -0.862) 2.872 1.912 ( -2.194 -1.472 1.786) 3.189 2.028 ( -5.135 -1.849 -2.978) 6.217 2.081 ( 1.163 -1.011 3.777) 4.079 2.300 ( 2.715 -0.524 -7.598) 8.085 2.437 ( -1.382 -1.383 1.671) 2.572 2.492 ( 0.586 -0.405 -2.370) 2.474 2.682 ( 2.108 5.510 8.362) 10.233 2.865 ( 6.075 0.149 -1.562) 6.275 2.991 ( -3.952 2.151 -1.835) 4.859 3.114 ( -6.532 -0.202 -5.805) 8.741 3.504 ( -3.343 -0.434 2.032) 3.936 3.551 ( -2.968 -2.804 -0.614) 4.129 3.900 ( 3.447 -0.732 2.836) 4.523 3.975 ( 3.296 -0.825 -1.246) 3.619 4.800 ( -1.556 1.332 5.285) 5.668 4.994 ( -0.958 0.071 -4.380) 4.484 ======================= Grid point 213 (71/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 3.544 5.379 5.817) 8.680 0.912 ( 0.461 2.892 0.590) 2.988 1.149 ( 5.448 -0.470 3.622) 6.559 1.297 ( 3.334 1.734 -0.583) 3.803 1.302 ( 0.431 0.040 2.547) 2.584 1.510 ( 0.203 -0.462 -5.991) 6.012 1.604 ( -1.888 -1.276 1.248) 2.598 1.668 ( 0.790 0.383 -1.403) 1.655 1.916 ( -0.737 -1.268 1.619) 2.185 2.011 ( -3.904 -3.197 -2.301) 5.546 2.116 ( 0.682 -2.203 5.308) 5.787 2.336 ( 2.578 0.383 -5.983) 6.526 2.459 ( 0.026 -2.152 -1.540) 2.646 2.507 ( 1.169 0.461 -1.399) 1.881 2.618 ( 0.848 4.105 5.593) 6.989 2.903 ( -0.181 0.657 0.233) 0.720 2.939 ( 4.400 3.159 -4.927) 7.322 3.028 ( -5.190 1.933 -4.442) 7.099 3.489 ( -2.516 -1.724 2.745) 4.103 3.570 ( -2.464 -3.576 -1.197) 4.505 3.942 ( 1.058 -1.245 3.182) 3.577 4.015 ( 1.324 -0.843 -0.448) 1.633 4.763 ( -0.997 1.345 5.763) 6.001 4.982 ( -0.699 0.151 -5.083) 5.133 ======================= Grid point 214 (72/105) ======================= q-point: ( 0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 2.625 4.339 2.567) 5.684 0.875 ( 1.251 2.763 -0.030) 3.033 1.178 ( -1.164 2.276 4.261) 4.969 1.263 ( -0.202 1.194 1.037) 1.595 1.324 ( 2.181 0.902 2.008) 3.099 1.515 ( 0.030 -0.047 -6.091) 6.091 1.605 ( -1.427 -1.535 0.683) 2.204 1.653 ( -1.806 0.411 -1.663) 2.489 1.933 ( 0.726 -0.994 2.088) 2.424 2.034 ( -1.383 -3.704 -2.235) 4.542 2.164 ( 0.865 -2.794 6.062) 6.731 2.344 ( 2.260 2.104 -3.573) 4.723 2.481 ( 1.069 2.096 -0.504) 2.406 2.499 ( -1.015 -1.428 0.532) 1.831 2.589 ( 0.397 1.519 -2.982) 3.370 2.865 ( -4.908 0.997 -6.753) 8.408 2.929 ( 3.274 3.502 0.424) 4.813 3.021 ( 7.126 -0.446 -1.976) 7.408 3.487 ( -2.728 -1.979 3.280) 4.702 3.591 ( -2.567 -2.976 -1.246) 4.123 3.958 ( -1.046 -0.766 3.714) 3.934 4.033 ( 0.374 -0.211 0.135) 0.450 4.741 ( -0.319 0.493 5.955) 5.984 4.976 ( -0.164 -0.110 -5.587) 5.591 ======================= Grid point 215 (73/105) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 1.210 3.486 2.344) 4.372 0.867 ( 1.384 0.402 -1.410) 2.016 1.067 ( -6.003 4.824 7.119) 10.487 1.261 ( 0.819 0.828 0.309) 1.205 1.318 ( -0.152 1.704 0.051) 1.712 1.515 ( 0.010 0.062 -6.334) 6.334 1.607 ( -1.219 -0.396 0.728) 1.474 1.629 ( -1.699 -0.484 -0.648) 1.881 1.958 ( 0.956 -0.913 2.714) 3.019 2.082 ( 0.634 -3.112 -2.447) 4.009 2.213 ( 1.176 -1.395 4.009) 4.405 2.332 ( 2.583 3.291 -2.030) 4.650 2.446 ( -0.466 1.471 2.947) 3.326 2.518 ( -1.028 -1.876 -0.806) 2.286 2.565 ( 0.029 1.862 -3.862) 4.288 2.768 ( -5.332 2.352 -6.790) 8.948 2.969 ( 6.260 0.137 1.318) 6.399 3.139 ( 8.378 -1.963 -4.302) 9.620 3.483 ( -3.215 -2.362 3.814) 5.519 3.600 ( -2.405 -2.240 -0.894) 3.406 3.939 ( -2.175 0.832 4.388) 4.968 4.025 ( -0.252 1.494 0.222) 1.531 4.742 ( 0.194 -0.726 6.029) 6.076 4.983 ( 0.291 -0.585 -5.779) 5.816 ======================= Grid point 216 (74/105) ======================= q-point: (-0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.444 0.623 5.609) 5.661 0.891 ( 0.389 -0.507 0.233) 0.681 0.924 ( -4.923 3.298 6.701) 8.945 1.233 ( -0.495 3.668 -5.118) 6.316 1.284 ( -0.827 1.083 2.744) 3.064 1.512 ( -0.017 0.295 -6.481) 6.487 1.594 ( -0.948 0.193 1.347) 1.658 1.622 ( -0.647 0.038 -0.033) 0.649 1.981 ( 0.463 -0.992 2.626) 2.845 2.135 ( 2.657 -0.816 -2.742) 3.904 2.205 ( -1.241 2.359 -0.926) 2.822 2.294 ( 1.314 4.893 -2.433) 5.620 2.463 ( 1.149 -3.077 5.232) 6.178 2.522 ( -2.647 -1.252 1.717) 3.395 2.549 ( 2.401 1.236 -0.489) 2.744 2.686 ( -4.451 0.915 -5.497) 7.132 3.042 ( 4.243 -0.879 -0.490) 4.360 3.251 ( 5.519 -1.289 -7.727) 9.583 3.496 ( -1.824 -3.712 5.035) 6.516 3.610 ( -0.980 -2.013 0.088) 2.241 3.884 ( -2.108 3.010 4.548) 5.847 3.979 ( -0.891 3.645 -0.142) 3.755 4.766 ( 0.354 -1.869 5.991) 6.286 4.998 ( 0.358 -0.829 -5.571) 5.643 ======================= Grid point 217 (75/105) ======================= q-point: (-0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -0.000 -4.388 9.371) 10.347 0.796 ( 0.000 5.437 10.779) 12.073 0.961 ( -0.000 -4.816 -1.745) 5.122 1.161 ( 0.000 4.394 -7.449) 8.649 1.257 ( 0.000 2.282 3.953) 4.564 1.503 ( 0.000 0.962 -6.749) 6.818 1.584 ( 0.000 0.287 1.152) 1.187 1.611 ( 0.000 0.716 -0.151) 0.732 1.999 ( -0.000 -1.003 1.895) 2.144 2.100 ( 0.000 6.307 0.857) 6.365 2.199 ( -0.000 -2.021 -6.454) 6.763 2.225 ( 0.000 4.687 -4.024) 6.178 2.506 ( 0.000 0.072 -0.214) 0.226 2.518 ( -0.000 -1.187 8.674) 8.755 2.591 ( -0.000 -3.499 4.131) 5.414 2.640 ( 0.000 0.191 -5.661) 5.664 3.084 ( -0.000 -1.435 -1.259) 1.909 3.294 ( -0.000 -0.123 -9.708) 9.709 3.550 ( -0.000 -4.034 5.445) 6.776 3.636 ( -0.000 -1.614 1.432) 2.157 3.810 ( 0.000 4.245 3.697) 5.629 3.906 ( 0.000 4.646 -1.080) 4.770 4.802 ( -0.000 -2.417 5.620) 6.118 5.012 ( -0.000 -0.562 -4.951) 4.983 ======================= Grid point 220 (76/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 1.134 0.000 4.262) 4.410 0.968 ( 4.929 0.000 3.247) 5.902 1.170 ( 2.310 0.000 7.718) 8.056 1.254 ( 6.089 0.000 3.207) 6.881 1.351 ( 2.473 0.000 -1.206) 2.751 1.493 ( 0.741 0.000 -6.710) 6.751 1.572 ( -3.398 -0.000 1.816) 3.853 1.673 ( 0.955 0.000 -2.053) 2.265 1.894 ( 0.618 0.000 0.922) 1.110 1.954 ( -4.002 -0.000 -1.316) 4.212 2.091 ( 1.159 0.000 4.869) 5.005 2.325 ( 2.517 0.000 -7.970) 8.358 2.420 ( 0.390 0.000 2.170) 2.205 2.501 ( 1.684 0.000 -3.655) 4.024 2.761 ( 1.610 0.000 7.447) 7.620 2.868 ( -3.527 -0.000 0.917) 3.644 3.010 ( 4.077 0.000 -4.734) 6.248 3.055 ( -3.283 -0.000 -4.179) 5.314 3.458 ( -3.535 -0.000 1.790) 3.962 3.490 ( -2.964 -0.000 -1.883) 3.512 3.924 ( 1.290 0.000 2.482) 2.797 3.997 ( 1.280 0.000 -1.725) 2.148 4.791 ( -1.589 -0.000 5.272) 5.507 4.984 ( -0.878 -0.000 -4.249) 4.339 ======================= Grid point 221 (77/105) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 2.477 2.286 4.381) 5.528 0.981 ( 3.589 4.745 2.940) 6.637 1.198 ( 3.253 -0.182 6.152) 6.962 1.313 ( 0.887 0.624 2.875) 3.072 1.348 ( 0.582 0.762 1.259) 1.583 1.506 ( 0.416 -0.471 -5.930) 5.963 1.545 ( -2.942 -1.797 0.608) 3.500 1.660 ( -3.192 -0.156 -3.042) 4.412 1.909 ( 1.235 -0.255 0.811) 1.499 1.939 ( -0.959 -1.629 -0.249) 1.907 2.108 ( 0.945 -0.705 6.113) 6.226 2.361 ( 2.315 -0.662 -7.710) 8.077 2.440 ( 1.268 -0.894 2.085) 2.599 2.528 ( 2.173 -0.115 -4.323) 4.840 2.702 ( -0.430 5.691 3.285) 6.586 2.852 ( -4.359 -2.464 -0.864) 5.081 3.026 ( 0.088 1.462 -1.572) 2.148 3.057 ( 6.603 2.087 -3.280) 7.662 3.430 ( -2.973 -1.248 1.483) 3.549 3.481 ( -3.150 -3.139 -2.146) 4.938 3.931 ( -0.677 -0.585 2.561) 2.713 4.007 ( -0.410 -0.915 -1.584) 1.874 4.768 ( -1.073 0.829 5.577) 5.740 4.975 ( -0.610 -0.043 -4.647) 4.687 ======================= Grid point 222 (78/105) ======================= q-point: ( 0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 3.412 6.413 3.940) 8.264 0.948 ( 2.767 3.442 2.141) 4.908 1.202 ( -2.775 3.276 6.492) 7.783 1.274 ( 0.114 0.299 2.874) 2.892 1.361 ( 1.311 0.762 0.820) 1.724 1.514 ( 0.193 -0.173 -5.828) 5.834 1.555 ( -1.295 -2.505 -0.394) 2.848 1.617 ( -4.243 -0.613 -3.098) 5.289 1.930 ( 0.949 -0.760 1.537) 1.960 1.971 ( 0.285 -2.919 -0.012) 2.932 2.139 ( 0.993 -2.014 7.193) 7.536 2.388 ( 1.758 0.442 -6.419) 6.670 2.466 ( 0.337 -1.032 2.580) 2.799 2.535 ( 1.015 2.132 -2.434) 3.392 2.633 ( 0.523 3.232 -3.762) 4.987 2.817 ( -4.491 0.100 -5.863) 7.386 3.020 ( 4.050 2.173 2.198) 5.095 3.117 ( 7.824 0.812 -1.266) 7.967 3.415 ( -3.932 -1.787 1.558) 4.591 3.498 ( -3.476 -3.991 -2.174) 5.722 3.928 ( -1.701 -0.979 3.402) 3.927 4.020 ( -0.490 -1.502 -1.142) 1.949 4.746 ( -0.459 0.746 5.833) 5.898 4.971 ( -0.229 -0.192 -5.222) 5.231 ======================= Grid point 223 (79/105) ======================= q-point: (-0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 2.077 6.058 2.102) 6.740 0.921 ( 2.020 3.980 0.562) 4.499 1.083 ( -4.368 4.856 8.853) 11.002 1.285 ( 1.285 0.461 2.717) 3.040 1.345 ( -0.436 2.120 -1.701) 2.753 1.517 ( 0.140 0.103 -6.113) 6.116 1.579 ( -0.837 -1.780 -0.203) 1.978 1.594 ( -1.692 -1.418 -1.354) 2.590 1.951 ( 0.343 -0.958 2.536) 2.732 2.028 ( 0.351 -3.964 -0.478) 4.008 2.191 ( 0.932 -3.041 7.302) 7.964 2.392 ( 1.567 1.258 -4.955) 5.347 2.473 ( -0.762 -0.353 3.378) 3.481 2.497 ( -0.029 3.415 -1.897) 3.907 2.605 ( 1.065 2.018 -5.593) 6.040 2.750 ( -3.486 2.111 -8.497) 9.424 3.052 ( 4.750 1.228 2.855) 5.676 3.215 ( 7.943 -0.784 -2.050) 8.241 3.389 ( -5.535 -2.679 2.760) 6.740 3.518 ( -2.758 -3.794 -1.849) 5.042 3.921 ( -1.355 -0.408 4.714) 4.922 4.034 ( -0.089 -0.411 -0.737) 0.849 4.737 ( -0.058 -0.008 5.971) 5.972 4.976 ( 0.045 -0.520 -5.688) 5.711 ======================= Grid point 224 (80/105) ======================= q-point: (-0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.000 4.875 2.238) 5.365 0.888 ( 0.000 1.226 -1.570) 1.992 0.976 ( 0.000 5.663 10.387) 11.830 1.287 ( 0.000 0.474 3.547) 3.579 1.293 ( 0.000 3.699 -4.851) 6.101 1.515 ( 0.000 0.147 -6.381) 6.383 1.587 ( -0.000 -0.401 0.841) 0.932 1.610 ( -0.000 -1.120 -0.145) 1.130 1.967 ( -0.000 -1.004 2.939) 3.106 2.095 ( -0.000 -4.422 -1.723) 4.746 2.229 ( -0.000 -0.244 3.648) 3.656 2.381 ( 0.000 3.360 -4.642) 5.731 2.440 ( 0.000 1.016 3.695) 3.832 2.481 ( -0.000 -1.208 1.442) 1.881 2.588 ( 0.000 1.575 -1.935) 2.495 2.689 ( 0.000 2.630 -8.879) 9.260 3.070 ( 0.000 0.578 1.032) 1.183 3.280 ( -0.000 -0.170 -6.852) 6.854 3.407 ( -0.000 -5.083 6.191) 8.011 3.556 ( -0.000 -3.477 -0.834) 3.576 3.906 ( 0.000 1.338 5.269) 5.436 4.022 ( 0.000 2.061 -0.310) 2.084 4.745 ( -0.000 -1.040 6.048) 6.137 4.987 ( -0.000 -0.833 -5.836) 5.895 ======================= Grid point 229 (81/105) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 3.364 0.000 4.776) 5.842 1.074 ( 4.076 0.000 2.410) 4.735 1.218 ( 1.186 0.000 8.976) 9.054 1.306 ( -5.723 -0.000 4.930) 7.553 1.353 ( 2.436 0.000 1.381) 2.800 1.508 ( -0.846 -0.000 -1.555) 1.770 1.509 ( 0.516 0.000 -5.879) 5.901 1.598 ( -5.785 -0.000 -3.979) 7.021 1.921 ( 0.733 0.000 0.808) 1.091 1.933 ( 1.018 0.000 0.136) 1.027 2.113 ( 0.747 0.000 7.025) 7.064 2.379 ( 1.868 0.000 -8.126) 8.337 2.457 ( 2.218 0.000 4.087) 4.650 2.555 ( 2.230 0.000 -4.809) 5.301 2.746 ( -4.864 -0.000 -3.045) 5.739 2.770 ( -0.349 -0.000 -0.439) 0.561 3.055 ( 2.594 0.000 2.447) 3.566 3.147 ( 5.907 0.000 -2.348) 6.356 3.389 ( -2.547 -0.000 0.036) 2.548 3.418 ( -3.081 -0.000 -3.130) 4.392 3.912 ( -1.661 -0.000 2.062) 2.648 3.984 ( -1.731 -0.000 -2.282) 2.865 4.763 ( -0.783 -0.000 5.589) 5.644 4.968 ( -0.398 -0.000 -4.532) 4.549 ======================= Grid point 230 (82/105) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 4.154 2.376 4.828) 6.798 1.063 ( 2.676 5.698 3.870) 7.390 1.191 ( -5.769 1.859 8.476) 10.420 1.271 ( 0.680 -1.454 4.602) 4.874 1.375 ( 0.611 -0.049 0.397) 0.730 1.514 ( 0.050 -1.132 -2.752) 2.976 1.515 ( -0.084 -0.488 -4.767) 4.792 1.548 ( -3.854 -1.331 -4.176) 5.837 1.928 ( 0.202 -0.384 1.477) 1.540 1.952 ( 0.785 -1.052 0.158) 1.322 2.126 ( 0.485 -0.853 7.767) 7.829 2.401 ( 0.948 -0.478 -8.059) 8.129 2.476 ( 1.276 0.593 6.046) 6.207 2.569 ( 0.965 0.940 -4.179) 4.390 2.676 ( -1.265 2.347 -5.744) 6.333 2.774 ( -1.586 -0.527 -5.407) 5.659 3.084 ( 2.969 0.616 5.095) 5.929 3.207 ( 5.406 0.206 0.062) 5.410 3.358 ( -3.173 0.130 -1.496) 3.511 3.407 ( -2.494 -2.764 -3.614) 5.189 3.896 ( -1.382 -0.541 2.418) 2.837 3.981 ( -1.056 -1.987 -2.220) 3.161 4.751 ( -0.332 0.554 5.730) 5.766 4.966 ( -0.158 -0.161 -4.811) 4.816 ======================= Grid point 231 (83/105) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 0.000 6.543 4.052) 7.696 1.016 ( 0.000 5.270 1.127) 5.389 1.108 ( 0.000 2.830 10.179) 10.565 1.295 ( -0.000 -0.455 4.089) 4.114 1.368 ( 0.000 1.240 -1.540) 1.977 1.520 ( 0.000 0.066 -5.862) 5.863 1.540 ( -0.000 -2.355 -1.605) 2.850 1.554 ( -0.000 -2.204 -2.303) 3.188 1.939 ( -0.000 -0.853 2.193) 2.353 1.982 ( -0.000 -2.405 0.129) 2.408 2.153 ( -0.000 -2.361 8.301) 8.630 2.410 ( 0.000 0.104 -7.040) 7.041 2.471 ( 0.000 0.663 5.575) 5.614 2.548 ( 0.000 2.567 -3.579) 4.404 2.641 ( 0.000 1.941 -6.652) 6.929 2.755 ( 0.000 1.234 -8.086) 8.180 3.095 ( 0.000 0.689 4.846) 4.895 3.276 ( -0.000 -2.925 4.244) 5.154 3.307 ( 0.000 1.759 -4.011) 4.380 3.441 ( -0.000 -3.770 -3.223) 4.960 3.900 ( -0.000 -1.026 3.791) 3.928 4.011 ( -0.000 -2.248 -1.685) 2.809 4.741 ( 0.000 0.529 5.867) 5.891 4.969 ( -0.000 -0.347 -5.293) 5.305 ======================= Grid point 239 (84/105) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -0.000 -0.000 4.580) 4.580 1.133 ( 0.000 0.000 3.403) 3.403 1.149 ( 0.000 0.000 10.247) 10.247 1.255 ( -0.000 -0.000 5.988) 5.988 1.379 ( 0.000 0.000 0.230) 0.230 1.503 ( 0.000 0.000 -2.266) 2.266 1.506 ( 0.000 0.000 -4.714) 4.714 1.519 ( -0.000 -0.000 -5.729) 5.729 1.926 ( 0.000 0.000 1.464) 1.464 1.948 ( 0.000 0.000 0.055) 0.055 2.123 ( 0.000 0.000 7.812) 7.812 2.403 ( 0.000 0.000 -8.543) 8.543 2.492 ( 0.000 0.000 7.938) 7.938 2.583 ( 0.000 0.000 -4.264) 4.264 2.679 ( -0.000 -0.000 -7.142) 7.142 2.765 ( 0.000 0.000 -5.685) 5.685 3.106 ( 0.000 0.000 6.690) 6.690 3.241 ( 0.000 0.000 1.629) 1.629 3.343 ( -0.000 -0.000 -3.883) 3.883 3.370 ( 0.000 0.000 -4.584) 4.584 3.884 ( -0.000 -0.000 1.811) 1.811 3.955 ( 0.000 0.000 -2.632) 2.632 4.754 ( 0.000 0.000 5.694) 5.694 4.964 ( -0.000 -0.000 -4.629) 4.629 ======================= Grid point 268 (85/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.000 0.000 -9.654) 9.654 0.907 ( 0.000 0.000 9.654) 9.654 1.070 ( 0.000 0.000 -1.849) 1.849 1.070 ( 0.000 0.000 1.849) 1.849 1.296 ( 0.000 0.000 -8.996) 8.996 1.296 ( 0.000 0.000 8.996) 8.996 1.585 ( 0.000 0.000 -0.371) 0.371 1.585 ( 0.000 0.000 0.371) 0.371 2.055 ( 0.000 0.000 -4.060) 4.060 2.055 ( 0.000 0.000 4.060) 4.060 2.075 ( 0.000 0.000 -5.199) 5.199 2.075 ( 0.000 0.000 5.199) 5.199 2.557 ( 0.000 0.000 -4.016) 4.016 2.557 ( 0.000 0.000 4.016) 4.016 2.677 ( 0.000 0.000 -4.392) 4.392 2.677 ( 0.000 0.000 4.392) 4.392 3.149 ( 0.000 0.000 -2.764) 2.764 3.149 ( 0.000 0.000 2.764) 2.764 3.674 ( 0.000 0.000 -0.729) 0.729 3.674 ( 0.000 0.000 0.729) 0.729 3.768 ( 0.000 0.000 -1.864) 1.864 3.768 ( 0.000 0.000 1.864) 1.864 4.938 ( 0.000 0.000 -4.255) 4.255 4.938 ( 0.000 0.000 4.255) 4.255 ======================= Grid point 270 (86/105) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.560 -1.234 -7.030) 7.159 0.936 ( 0.560 -1.234 7.030) 7.159 1.037 ( 4.419 5.057 -3.828) 7.730 1.037 ( 4.419 5.057 3.828) 7.730 1.331 ( 0.543 -2.959 -7.626) 8.198 1.331 ( 0.543 -2.959 7.626) 8.198 1.596 ( 0.894 -0.674 -0.440) 1.203 1.596 ( 0.894 -0.674 0.440) 1.203 2.043 ( -3.096 -1.595 -4.131) 5.403 2.043 ( -3.096 -1.595 4.131) 5.403 2.108 ( 2.568 -1.436 -4.697) 5.542 2.108 ( 2.568 -1.436 4.697) 5.542 2.530 ( -3.190 0.352 -1.972) 3.767 2.530 ( -3.190 0.352 1.972) 3.767 2.698 ( 4.603 1.612 -2.097) 5.309 2.698 ( 4.603 1.612 2.097) 5.309 3.118 ( -3.370 1.173 -4.449) 5.703 3.118 ( -3.370 1.173 4.449) 5.703 3.632 ( -4.019 0.193 -1.328) 4.237 3.632 ( -4.019 0.193 1.328) 4.237 3.836 ( 4.943 -2.652 -2.019) 5.962 3.836 ( 4.943 -2.652 2.019) 5.962 4.926 ( -0.630 0.960 -4.659) 4.799 4.926 ( -0.630 0.960 4.659) 4.799 ======================= Grid point 272 (87/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -0.224 4.698 -3.453) 5.835 0.895 ( -0.224 4.698 3.453) 5.835 1.092 ( 6.467 -1.606 -6.839) 9.549 1.092 ( 6.467 -1.606 6.839) 9.549 1.373 ( 0.644 -1.369 -6.450) 6.625 1.373 ( 0.644 -1.369 6.450) 6.625 1.620 ( 1.276 -0.611 -0.575) 1.527 1.620 ( 1.276 -0.611 0.575) 1.527 2.030 ( -3.112 -1.374 -3.786) 5.090 2.030 ( -3.112 -1.374 3.786) 5.090 2.171 ( 1.989 -3.126 -4.024) 5.470 2.171 ( 1.989 -3.126 4.024) 5.470 2.487 ( -2.746 0.480 -1.045) 2.977 2.487 ( -2.746 0.480 1.045) 2.977 2.718 ( 4.866 3.416 -3.885) 7.102 2.718 ( 4.866 3.416 3.885) 7.102 3.045 ( -5.660 1.060 -5.708) 8.109 3.045 ( -5.660 1.060 5.708) 8.109 3.596 ( -2.111 -0.326 -2.204) 3.069 3.596 ( -2.111 -0.326 2.204) 3.069 3.932 ( 3.640 -2.876 -2.002) 5.052 3.932 ( 3.640 -2.876 2.002) 5.052 4.898 ( -0.876 1.337 -5.421) 5.652 4.898 ( -0.876 1.337 5.421) 5.652 ======================= Grid point 274 (88/105) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 0.243 3.225 -3.101) 4.481 0.832 ( 0.243 3.225 3.101) 4.481 1.186 ( 3.990 -1.832 -4.606) 6.364 1.186 ( 3.990 -1.832 4.606) 6.364 1.390 ( 0.467 -0.225 -5.899) 5.922 1.390 ( 0.467 -0.225 5.899) 5.922 1.638 ( 0.806 -0.015 -0.740) 1.094 1.638 ( 0.806 -0.015 0.740) 1.094 2.010 ( -2.415 -0.553 -3.714) 4.464 2.010 ( -2.415 -0.553 3.714) 4.464 2.238 ( 1.139 -2.878 -3.247) 4.486 2.238 ( 1.139 -2.878 3.247) 4.486 2.455 ( -1.400 0.388 -1.391) 2.011 2.455 ( -1.400 0.388 1.391) 2.011 2.714 ( 3.518 3.294 -7.363) 8.800 2.714 ( 3.518 3.294 7.363) 8.800 2.965 ( -5.113 0.554 -4.896) 7.101 2.965 ( -5.113 0.554 4.896) 7.101 3.589 ( -0.493 -0.497 -2.812) 2.898 3.589 ( -0.493 -0.497 2.812) 2.898 3.999 ( 1.717 -1.746 -1.677) 2.968 3.999 ( 1.717 -1.746 1.677) 2.968 4.871 ( -0.602 0.928 -5.975) 6.076 4.871 ( -0.602 0.928 5.975) 6.076 ======================= Grid point 276 (89/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 0.000 -0.000 -2.802) 2.802 0.809 ( 0.000 -0.000 2.802) 2.802 1.226 ( 0.000 -0.000 -2.236) 2.236 1.226 ( 0.000 0.000 2.236) 2.236 1.394 ( 0.000 0.000 -5.643) 5.643 1.394 ( 0.000 0.000 5.643) 5.643 1.642 ( 0.000 0.000 -0.778) 0.778 1.642 ( 0.000 0.000 0.778) 0.778 1.998 ( 0.000 -0.000 -3.732) 3.732 1.998 ( 0.000 0.000 3.732) 3.732 2.270 ( 0.000 -0.000 -2.777) 2.777 2.270 ( 0.000 0.000 2.777) 2.777 2.443 ( 0.000 -0.000 -0.711) 0.711 2.443 ( 0.000 0.000 0.711) 0.711 2.709 ( 0.000 -0.000 -9.359) 9.359 2.709 ( 0.000 -0.000 9.359) 9.359 2.927 ( 0.000 -0.000 -2.972) 2.972 2.927 ( 0.000 -0.000 2.972) 2.972 3.591 ( 0.000 0.000 -2.994) 2.994 3.591 ( 0.000 0.000 2.994) 2.994 4.023 ( 0.000 -0.000 -1.471) 1.471 4.023 ( 0.000 -0.000 1.471) 1.471 4.860 ( 0.000 -0.000 -6.157) 6.157 4.860 ( 0.000 -0.000 6.157) 6.157 ======================= Grid point 288 (90/105) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 2.007 0.000 -4.432) 4.865 0.947 ( 2.007 0.000 4.432) 4.865 1.151 ( 6.628 0.000 -0.994) 6.702 1.151 ( 6.628 0.000 0.994) 6.702 1.310 ( 1.067 0.000 -8.672) 8.738 1.310 ( 1.067 0.000 8.672) 8.738 1.606 ( 1.575 0.000 -0.247) 1.595 1.606 ( 1.575 0.000 0.247) 1.595 1.989 ( -3.505 -0.000 -3.914) 5.254 1.989 ( -3.505 -0.000 3.914) 5.254 2.129 ( 2.672 0.000 -5.187) 5.834 2.129 ( 2.672 0.000 5.187) 5.834 2.494 ( -2.969 -0.000 -0.007) 2.969 2.494 ( -2.969 -0.000 0.007) 2.969 2.778 ( 6.176 0.000 -0.295) 6.183 2.778 ( 6.176 0.000 0.295) 6.183 3.072 ( -5.892 -0.000 -2.624) 6.450 3.072 ( -5.892 -0.000 2.624) 6.450 3.572 ( -4.682 -0.000 -0.317) 4.692 3.572 ( -4.682 -0.000 0.317) 4.692 3.884 ( 5.390 0.000 -1.733) 5.662 3.884 ( 5.390 0.000 1.733) 5.662 4.923 ( -1.152 -0.000 -4.481) 4.627 4.923 ( -1.152 -0.000 4.481) 4.627 ======================= Grid point 290 (91/105) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 1.211 2.311 -1.484) 3.002 0.953 ( 1.211 2.311 1.484) 3.002 1.195 ( 7.101 3.213 -5.129) 9.330 1.195 ( 7.101 3.213 5.129) 9.330 1.355 ( 1.433 -2.494 -6.803) 7.386 1.355 ( 1.433 -2.494 6.803) 7.386 1.627 ( 1.087 -0.459 -1.117) 1.625 1.627 ( 1.087 -0.459 1.117) 1.625 1.962 ( -3.342 -1.639 -3.257) 4.946 1.962 ( -3.342 -1.639 3.257) 4.946 2.170 ( 2.692 -1.130 -5.438) 6.172 2.170 ( 2.692 -1.130 5.438) 6.172 2.465 ( -1.627 0.175 -1.070) 1.955 2.465 ( -1.627 0.175 1.070) 1.955 2.828 ( 5.337 2.934 -4.749) 7.723 2.828 ( 5.337 2.934 4.749) 7.723 2.991 ( -6.054 0.634 -4.061) 7.317 2.991 ( -6.054 0.634 4.061) 7.317 3.537 ( -3.690 -1.908 -1.179) 4.318 3.537 ( -3.690 -1.908 1.179) 4.318 3.946 ( 3.316 -1.145 -1.834) 3.959 3.946 ( 3.316 -1.145 1.834) 3.959 4.902 ( -1.241 0.745 -4.965) 5.172 4.902 ( -1.241 0.745 4.965) 5.172 ======================= Grid point 292 (92/105) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 1.641 4.954 -1.383) 5.398 0.910 ( 1.641 4.954 1.383) 5.398 1.236 ( 4.813 1.217 -4.368) 6.613 1.236 ( 4.813 1.217 4.368) 6.613 1.392 ( 0.866 -0.569 -5.565) 5.661 1.392 ( 0.866 -0.569 5.565) 5.661 1.635 ( -1.046 -0.429 -1.788) 2.115 1.635 ( -1.046 -0.429 1.788) 2.115 1.959 ( -1.882 -2.091 -2.696) 3.897 1.959 ( -1.882 -2.091 2.696) 3.897 2.224 ( 2.320 -1.891 -5.561) 6.315 2.224 ( 2.320 -1.891 5.561) 6.315 2.451 ( -0.062 0.350 -1.767) 1.802 2.451 ( -0.062 0.350 1.767) 1.802 2.795 ( -1.375 4.355 -9.177) 10.251 2.795 ( -1.375 4.355 9.177) 10.251 2.946 ( 1.042 0.837 -3.467) 3.715 2.946 ( 1.042 0.837 3.467) 3.715 3.538 ( -2.919 -2.983 -2.115) 4.679 3.538 ( -2.919 -2.983 2.115) 4.679 3.993 ( 1.088 -1.508 -1.850) 2.623 3.993 ( 1.088 -1.508 1.850) 2.623 4.876 ( -0.856 0.839 -5.618) 5.744 4.876 ( -0.856 0.839 5.618) 5.744 ======================= Grid point 294 (93/105) ======================= q-point: ( 0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 1.958 4.525 -2.043) 5.336 0.858 ( 1.958 4.525 2.043) 5.336 1.250 ( 1.103 2.072 -2.483) 3.417 1.250 ( 1.103 2.072 2.483) 3.417 1.398 ( 0.050 0.362 -5.313) 5.325 1.398 ( 0.050 0.362 5.313) 5.325 1.623 ( -2.074 -0.900 -1.226) 2.572 1.623 ( -2.074 -0.900 1.226) 2.572 1.982 ( 0.344 -2.074 -2.788) 3.492 1.982 ( 0.344 -2.074 2.788) 3.492 2.272 ( 1.587 -1.035 -4.503) 4.886 2.272 ( 1.587 -1.035 4.503) 4.886 2.451 ( 1.031 0.359 -1.255) 1.663 2.451 ( 1.031 0.359 1.255) 1.663 2.702 ( -4.265 2.498 -8.723) 10.026 2.702 ( -4.265 2.498 8.723) 10.026 2.975 ( 5.875 1.169 -2.782) 6.605 2.975 ( 5.875 1.169 2.782) 6.605 3.549 ( -2.896 -2.897 -2.816) 4.971 3.549 ( -2.896 -2.897 2.816) 4.971 4.015 ( -0.350 -0.825 -1.937) 2.135 4.015 ( -0.350 -0.825 1.937) 2.135 4.860 ( -0.260 0.258 -6.063) 6.074 4.860 ( -0.260 0.258 6.063) 6.074 ======================= Grid point 296 (94/105) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 1.309 1.918 -2.824) 3.657 0.827 ( 1.309 1.918 2.824) 3.657 1.196 ( -2.102 3.944 -5.634) 7.192 1.196 ( -2.102 3.944 5.634) 7.192 1.390 ( -0.226 0.354 -5.872) 5.887 1.390 ( -0.226 0.354 5.872) 5.887 1.619 ( -1.263 -0.949 -0.492) 1.655 1.619 ( -1.263 -0.949 0.492) 1.655 2.022 ( 1.312 -1.689 -3.483) 4.087 2.022 ( 1.312 -1.689 3.483) 4.087 2.278 ( 0.576 2.261 -3.022) 3.818 2.278 ( 0.576 2.261 3.022) 3.818 2.470 ( 2.152 -0.459 -2.055) 3.011 2.470 ( 2.152 -0.459 2.055) 3.011 2.636 ( -4.303 -0.626 -6.798) 8.070 2.636 ( -4.303 -0.626 6.798) 8.070 3.039 ( 6.885 0.751 -5.125) 8.616 3.039 ( 6.885 0.751 5.125) 8.616 3.557 ( -2.621 -2.737 -3.231) 4.980 3.557 ( -2.621 -2.737 3.231) 4.980 4.006 ( -1.112 1.099 -2.248) 2.739 4.006 ( -1.112 1.099 2.248) 2.739 4.864 ( 0.228 -0.674 -6.194) 6.234 4.864 ( 0.228 -0.674 6.194) 6.234 ======================= Grid point 298 (95/105) ======================= q-point: (-0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.481 -2.298 -3.718) 4.397 0.838 ( 0.481 -2.298 3.718) 4.397 1.096 ( -2.680 5.177 -8.217) 10.074 1.096 ( -2.680 5.177 8.217) 10.074 1.382 ( -0.171 0.535 -6.332) 6.357 1.382 ( -0.171 0.535 6.332) 6.357 1.615 ( -0.660 0.077 -0.707) 0.971 1.615 ( -0.660 0.077 0.707) 0.971 2.057 ( 1.035 -0.911 -4.657) 4.857 2.057 ( 1.035 -0.911 4.657) 4.857 2.223 ( -0.214 4.847 -2.972) 5.689 2.223 ( -0.214 4.847 2.972) 5.689 2.512 ( 3.140 -0.706 -2.578) 4.124 2.512 ( 3.140 -0.706 2.578) 4.124 2.616 ( -4.005 -2.990 -3.663) 6.197 2.616 ( -4.005 -2.990 3.663) 6.197 3.098 ( 4.182 0.437 -6.366) 7.629 3.098 ( 4.182 0.437 6.366) 7.629 3.580 ( -0.773 -3.155 -3.062) 4.464 3.580 ( -0.773 -3.155 3.062) 4.464 3.954 ( -1.427 3.674 -2.465) 4.649 3.954 ( -1.427 3.674 2.465) 4.649 4.884 ( 0.351 -1.434 -5.946) 6.126 4.884 ( 0.351 -1.434 5.946) 6.126 ======================= Grid point 300 (96/105) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -0.000 -6.184 -4.187) 7.468 0.908 ( -0.000 -6.184 4.187) 7.468 0.995 ( 0.000 5.132 -9.307) 10.628 0.995 ( 0.000 5.132 9.307) 10.628 1.365 ( 0.000 1.690 -6.751) 6.960 1.365 ( 0.000 1.690 6.751) 6.960 1.603 ( 0.000 0.825 -0.725) 1.098 1.603 ( 0.000 0.825 0.725) 1.098 2.073 ( -0.000 -0.336 -5.526) 5.536 2.073 ( -0.000 -0.336 5.526) 5.536 2.142 ( 0.000 5.055 -3.487) 6.141 2.142 ( 0.000 5.055 3.487) 6.141 2.546 ( -0.000 -0.535 -3.762) 3.800 2.546 ( -0.000 -0.535 3.762) 3.800 2.634 ( -0.000 -2.871 -1.556) 3.266 2.634 ( -0.000 -2.871 1.556) 3.266 3.123 ( -0.000 -0.590 -6.157) 6.186 3.123 ( -0.000 -0.590 6.157) 6.186 3.628 ( -0.000 -2.935 -2.247) 3.696 3.628 ( -0.000 -2.935 2.247) 3.696 3.872 ( 0.000 5.244 -2.427) 5.779 3.872 ( 0.000 5.244 2.427) 5.779 4.910 ( -0.000 -1.554 -5.338) 5.559 4.910 ( -0.000 -1.554 5.338) 5.559 ======================= Grid point 306 (97/105) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 2.501 0.000 -0.386) 2.530 0.994 ( 2.501 0.000 0.386) 2.530 1.309 ( 5.225 0.000 -2.329) 5.721 1.309 ( 5.225 0.000 2.329) 5.721 1.342 ( 1.621 0.000 -8.357) 8.513 1.342 ( 1.621 0.000 8.357) 8.513 1.623 ( -1.608 -0.000 -2.884) 3.302 1.623 ( -1.608 -0.000 2.884) 3.302 1.921 ( -1.269 -0.000 -1.759) 2.169 1.921 ( -1.269 -0.000 1.759) 2.169 2.193 ( 2.607 0.000 -5.561) 6.142 2.193 ( 2.607 0.000 5.561) 6.142 2.457 ( 0.111 0.000 -1.396) 1.401 2.457 ( 0.111 0.000 1.396) 1.401 2.889 ( -4.331 -0.000 -4.271) 6.082 2.889 ( -4.331 -0.000 4.271) 6.082 2.950 ( 3.686 0.000 -3.880) 5.352 2.950 ( 3.686 0.000 3.880) 5.352 3.475 ( -3.753 -0.000 -0.283) 3.764 3.475 ( -3.753 -0.000 0.283) 3.764 3.965 ( 1.126 0.000 -1.732) 2.065 3.965 ( 1.126 0.000 1.732) 2.065 4.892 ( -1.216 -0.000 -4.935) 5.083 4.892 ( -1.216 -0.000 4.935) 5.083 ======================= Grid point 308 (98/105) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 3.130 3.307 -0.931) 4.647 1.004 ( 3.130 3.307 0.931) 4.647 1.316 ( 2.999 2.629 -4.127) 5.739 1.316 ( 2.999 2.629 4.127) 5.739 1.390 ( 1.179 -1.340 -4.833) 5.152 1.390 ( 1.179 -1.340 4.833) 5.152 1.591 ( -4.527 -1.013 -3.543) 5.837 1.591 ( -4.527 -1.013 3.543) 5.837 1.926 ( 0.570 -0.978 -0.900) 1.446 1.926 ( 0.570 -0.978 0.900) 1.446 2.230 ( 2.221 -0.998 -6.093) 6.562 2.230 ( 2.221 -0.998 6.093) 6.562 2.466 ( 1.715 0.354 -1.868) 2.560 2.466 ( 1.715 0.354 1.868) 2.560 2.795 ( -6.289 2.366 -5.057) 8.409 2.795 ( -6.289 2.366 5.057) 8.409 3.014 ( 6.575 0.927 -1.264) 6.760 3.014 ( 6.575 0.927 1.264) 6.760 3.452 ( -3.769 -2.511 -1.061) 4.651 3.452 ( -3.769 -2.511 1.061) 4.651 3.975 ( -0.730 -1.163 -1.873) 2.322 3.975 ( -0.730 -1.163 1.873) 2.322 4.876 ( -0.839 0.463 -5.321) 5.406 4.876 ( -0.839 0.463 5.321) 5.406 ======================= Grid point 310 (99/105) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 3.263 5.780 -0.623) 6.666 0.971 ( 3.263 5.780 0.623) 6.666 1.300 ( 0.387 2.806 -2.290) 3.642 1.300 ( 0.387 2.806 2.290) 3.642 1.402 ( -0.129 0.163 -4.678) 4.683 1.402 ( -0.129 0.163 4.678) 4.683 1.565 ( -3.372 -2.278 -1.718) 4.417 1.565 ( -3.372 -2.278 1.718) 4.417 1.958 ( 1.041 -1.864 -1.198) 2.448 1.958 ( 1.041 -1.864 1.198) 2.448 2.272 ( 1.660 -1.478 -6.036) 6.432 2.272 ( 1.660 -1.478 6.036) 6.432 2.481 ( 2.317 0.932 -1.810) 3.085 2.481 ( 2.317 0.932 1.810) 3.085 2.685 ( -5.289 2.747 -6.587) 8.883 2.685 ( -5.289 2.747 6.587) 8.883 3.078 ( 7.417 1.425 -2.823) 8.063 3.078 ( 7.417 1.425 2.823) 8.063 3.452 ( -4.395 -3.656 -2.264) 6.148 3.452 ( -4.395 -3.656 2.264) 6.148 3.986 ( -1.174 -1.841 -2.369) 3.223 3.986 ( -1.174 -1.841 2.369) 3.223 4.862 ( -0.355 0.386 -5.813) 5.837 4.862 ( -0.355 0.386 5.813) 5.837 ======================= Grid point 312 (100/105) ======================= q-point: (-0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 1.840 6.013 -1.737) 6.524 0.911 ( 1.840 6.013 1.737) 6.524 1.240 ( -1.202 3.970 -6.521) 7.729 1.240 ( -1.202 3.970 6.521) 7.729 1.395 ( -0.121 0.478 -5.845) 5.865 1.395 ( -0.121 0.478 5.845) 5.865 1.579 ( -1.051 -2.481 -0.373) 2.720 1.579 ( -1.051 -2.481 0.373) 2.720 2.001 ( 0.678 -2.304 -2.191) 3.251 2.001 ( 0.678 -2.304 2.191) 3.251 2.304 ( 0.856 -0.214 -4.424) 4.511 2.304 ( 0.856 -0.214 4.424) 4.511 2.496 ( 2.419 0.469 -2.599) 3.581 2.496 ( 2.419 0.469 2.599) 3.581 2.596 ( -3.869 1.674 -6.439) 7.697 2.596 ( -3.869 1.674 6.439) 7.697 3.137 ( 5.870 1.740 -4.966) 7.883 3.137 ( 5.870 1.740 4.966) 7.883 3.461 ( -3.734 -4.349 -3.714) 6.830 3.461 ( -3.734 -4.349 3.714) 6.830 3.998 ( -0.678 -0.891 -2.944) 3.150 3.998 ( -0.678 -0.891 2.944) 3.150 4.858 ( -0.018 -0.195 -6.168) 6.171 4.858 ( -0.018 -0.195 6.168) 6.171 ======================= Grid point 314 (101/105) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.000 2.973 -2.610) 3.956 0.848 ( 0.000 2.973 2.610) 3.956 1.162 ( 0.000 5.171 -8.240) 9.728 1.162 ( 0.000 5.171 8.240) 9.728 1.387 ( 0.000 0.392 -6.230) 6.243 1.387 ( 0.000 0.392 6.230) 6.243 1.603 ( -0.000 -1.262 -0.622) 1.407 1.603 ( -0.000 -1.262 0.622) 1.407 2.039 ( -0.000 -1.989 -3.759) 4.253 2.039 ( -0.000 -1.989 3.759) 4.253 2.287 ( 0.000 3.122 -3.708) 4.847 2.287 ( 0.000 3.122 3.708) 4.847 2.534 ( -0.000 -2.518 -4.472) 5.133 2.534 ( -0.000 -2.518 4.472) 5.133 2.546 ( 0.000 0.889 -5.317) 5.391 2.546 ( 0.000 0.889 5.317) 5.391 3.145 ( 0.000 1.837 -6.129) 6.398 3.145 ( 0.000 1.837 6.129) 6.398 3.508 ( -0.000 -4.708 -3.927) 6.130 3.508 ( -0.000 -4.708 3.927) 6.130 3.989 ( 0.000 1.607 -3.002) 3.404 3.989 ( 0.000 1.607 3.002) 3.404 4.867 ( -0.000 -0.962 -6.231) 6.305 4.867 ( -0.000 -0.962 6.231) 6.305 ======================= Grid point 324 (102/105) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 4.190 0.000 -2.112) 4.693 1.074 ( 4.190 0.000 2.112) 4.693 1.367 ( 0.287 0.000 -2.403) 2.420 1.367 ( 0.287 0.000 2.403) 2.420 1.384 ( 0.736 0.000 -5.463) 5.513 1.384 ( 0.736 0.000 5.464) 5.513 1.518 ( -5.257 -0.000 -3.240) 6.175 1.518 ( -5.257 -0.000 3.240) 6.175 1.932 ( 1.101 0.000 -0.304) 1.142 1.932 ( 1.101 0.000 0.304) 1.142 2.245 ( 1.649 0.000 -6.170) 6.387 2.245 ( 1.649 0.000 6.170) 6.387 2.499 ( 3.102 0.000 -1.036) 3.271 2.499 ( 3.102 0.000 1.036) 3.271 2.737 ( -6.030 -0.000 -1.932) 6.332 2.737 ( -6.030 -0.000 1.932) 6.332 3.103 ( 6.961 0.000 -2.275) 7.324 3.103 ( 6.961 0.000 2.275) 7.324 3.386 ( -4.094 -0.000 -0.258) 4.103 3.386 ( -4.094 -0.000 0.258) 4.103 3.947 ( -1.907 -0.000 -1.676) 2.539 3.947 ( -1.907 -0.000 1.676) 2.539 4.871 ( -0.582 -0.000 -5.285) 5.317 4.871 ( -0.582 -0.000 5.285) 5.317 ======================= Grid point 326 (103/105) ======================= q-point: ( 0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 3.527 4.184 -1.044) 5.570 1.091 ( 3.527 4.184 1.044) 5.570 1.329 ( -2.096 2.027 -4.209) 5.121 1.329 ( -2.096 2.027 4.209) 5.121 1.397 ( -0.100 -0.543 -5.855) 5.881 1.397 ( -0.100 -0.543 5.855) 5.881 1.494 ( -1.878 -2.292 -0.731) 3.052 1.494 ( -1.878 -2.292 0.731) 3.052 1.949 ( 0.658 -0.901 -0.567) 1.251 1.949 ( 0.658 -0.901 0.567) 1.251 2.268 ( 0.919 -1.024 -6.369) 6.516 2.268 ( 0.919 -1.024 6.369) 6.516 2.530 ( 3.104 1.012 -1.199) 3.478 2.530 ( 3.104 1.012 1.200) 3.478 2.660 ( -4.516 1.657 -5.052) 6.976 2.660 ( -4.516 1.657 5.052) 6.976 3.178 ( 6.546 0.667 -3.615) 7.507 3.178 ( 6.546 0.667 3.615) 7.507 3.351 ( -4.722 -2.232 -1.572) 5.455 3.351 ( -4.722 -2.232 1.572) 5.455 3.940 ( -1.320 -1.780 -2.083) 3.041 3.940 ( -1.320 -1.780 2.083) 3.041 4.863 ( -0.244 0.284 -5.533) 5.545 4.863 ( -0.244 0.284 5.533) 5.545 ======================= Grid point 328 (104/105) ======================= q-point: (-0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 0.000 6.848 -0.841) 6.899 1.026 ( 0.000 6.848 0.841) 6.899 1.282 ( 0.000 2.609 -7.069) 7.536 1.282 ( 0.000 2.609 7.069) 7.536 1.399 ( 0.000 0.137 -6.107) 6.108 1.399 ( 0.000 0.137 6.107) 6.108 1.527 ( -0.000 -3.199 -0.603) 3.255 1.527 ( -0.000 -3.199 0.603) 3.255 1.974 ( -0.000 -1.819 -1.123) 2.138 1.974 ( -0.000 -1.819 1.123) 2.138 2.294 ( -0.000 -1.469 -5.754) 5.939 2.294 ( -0.000 -1.469 5.754) 5.939 2.532 ( 0.000 1.555 -3.116) 3.482 2.532 ( 0.000 1.555 3.116) 3.482 2.598 ( 0.000 2.164 -7.413) 7.722 2.598 ( 0.000 2.164 7.413) 7.722 3.207 ( 0.000 1.854 -5.814) 6.102 3.207 ( 0.000 1.854 5.814) 6.102 3.364 ( -0.000 -4.311 -4.404) 6.163 3.364 ( -0.000 -4.311 4.404) 6.163 3.967 ( -0.000 -2.348 -2.861) 3.701 3.967 ( -0.000 -2.348 2.861) 3.701 4.858 ( 0.000 0.211 -5.900) 5.903 4.858 ( 0.000 0.211 5.900) 5.903 ======================= Grid point 344 (105/105) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.000 0.000 -1.220) 1.220 1.153 ( 0.000 0.000 1.220) 1.220 1.321 ( -0.000 -0.000 -6.746) 6.746 1.321 ( 0.000 0.000 6.746) 6.746 1.393 ( -0.000 -0.000 -7.019) 7.019 1.393 ( 0.000 0.000 7.019) 7.019 1.466 ( 0.000 0.000 -0.987) 0.987 1.466 ( 0.000 0.000 0.987) 0.987 1.945 ( 0.000 0.000 -0.496) 0.496 1.945 ( 0.000 0.000 0.496) 0.496 2.265 ( 0.000 0.000 -6.347) 6.347 2.265 ( 0.000 0.000 6.347) 6.347 2.564 ( 0.000 0.000 -3.120) 3.120 2.564 ( 0.000 0.000 3.120) 3.120 2.640 ( 0.000 0.000 -6.949) 6.949 2.640 ( 0.000 0.000 6.949) 6.949 3.238 ( 0.000 0.000 -6.313) 6.313 3.238 ( 0.000 0.000 6.313) 6.313 3.290 ( 0.000 0.000 -3.345) 3.345 3.290 ( 0.000 0.000 3.345) 3.345 3.916 ( 0.000 0.000 -1.591) 1.591 3.916 ( 0.000 0.000 1.591) 1.591 4.864 ( 0.000 0.000 -5.409) 5.409 4.864 ( 0.000 0.000 5.409) 5.409 =================== 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 3/12288 10.0 123.681 105.534 88.631 0.000 0.000 0.000 3/12288 20.0 23.633 18.804 19.027 0.000 0.000 0.000 3/12288 30.0 10.176 8.077 8.925 0.000 0.000 0.000 3/12288 40.0 6.151 4.939 5.740 0.000 0.000 0.000 3/12288 50.0 4.388 3.557 4.282 0.000 0.000 0.000 3/12288 60.0 3.423 2.793 3.452 0.000 0.000 0.000 3/12288 70.0 2.817 2.309 2.913 0.000 0.000 0.000 3/12288 80.0 2.400 1.973 2.530 0.000 0.000 0.000 3/12288 90.0 2.095 1.726 2.241 0.000 0.000 0.000 3/12288 100.0 1.861 1.536 2.015 0.000 0.000 0.000 3/12288 110.0 1.676 1.384 1.831 0.000 0.000 0.000 3/12288 120.0 1.525 1.261 1.680 0.000 0.000 0.000 3/12288 130.0 1.400 1.158 1.552 0.000 0.000 0.000 3/12288 140.0 1.294 1.072 1.442 0.000 0.000 0.000 3/12288 150.0 1.204 0.997 1.347 0.000 0.000 0.000 3/12288 160.0 1.125 0.932 1.264 0.000 0.000 0.000 3/12288 170.0 1.056 0.876 1.190 0.000 0.000 0.000 3/12288 180.0 0.996 0.826 1.125 0.000 0.000 0.000 3/12288 190.0 0.942 0.781 1.067 0.000 0.000 0.000 3/12288 200.0 0.893 0.741 1.014 0.000 0.000 0.000 3/12288 210.0 0.850 0.705 0.966 0.000 0.000 0.000 3/12288 220.0 0.810 0.673 0.923 0.000 0.000 0.000 3/12288 230.0 0.774 0.643 0.883 0.000 0.000 0.000 3/12288 240.0 0.742 0.616 0.847 0.000 0.000 0.000 3/12288 250.0 0.711 0.591 0.813 0.000 0.000 0.000 3/12288 260.0 0.684 0.568 0.782 0.000 0.000 0.000 3/12288 270.0 0.658 0.546 0.754 0.000 0.000 0.000 3/12288 280.0 0.634 0.527 0.727 0.000 0.000 0.000 3/12288 290.0 0.612 0.508 0.702 0.000 0.000 0.000 3/12288 300.0 0.591 0.491 0.679 0.000 0.000 0.000 3/12288 310.0 0.572 0.475 0.657 0.000 0.000 0.000 3/12288 320.0 0.554 0.460 0.637 0.000 0.000 0.000 3/12288 330.0 0.537 0.446 0.618 0.000 0.000 0.000 3/12288 340.0 0.521 0.433 0.600 0.000 0.000 0.000 3/12288 350.0 0.506 0.421 0.583 0.000 0.000 0.000 3/12288 360.0 0.492 0.409 0.567 0.000 0.000 0.000 3/12288 370.0 0.479 0.398 0.551 0.000 0.000 0.000 3/12288 380.0 0.466 0.387 0.537 0.000 0.000 0.000 3/12288 390.0 0.454 0.377 0.523 0.000 0.000 0.000 3/12288 400.0 0.443 0.368 0.510 0.000 0.000 0.000 3/12288 410.0 0.432 0.359 0.498 0.000 0.000 0.000 3/12288 420.0 0.421 0.350 0.486 0.000 0.000 0.000 3/12288 430.0 0.412 0.342 0.475 0.000 0.000 0.000 3/12288 440.0 0.402 0.334 0.464 0.000 0.000 0.000 3/12288 450.0 0.393 0.327 0.454 0.000 0.000 0.000 3/12288 460.0 0.385 0.320 0.444 0.000 0.000 0.000 3/12288 470.0 0.376 0.313 0.435 0.000 0.000 0.000 3/12288 480.0 0.368 0.306 0.426 0.000 0.000 0.000 3/12288 490.0 0.361 0.300 0.417 0.000 0.000 0.000 3/12288 500.0 0.354 0.294 0.409 0.000 0.000 0.000 3/12288 510.0 0.347 0.288 0.401 0.000 0.000 0.000 3/12288 520.0 0.340 0.283 0.393 0.000 0.000 0.000 3/12288 530.0 0.334 0.277 0.386 0.000 0.000 0.000 3/12288 540.0 0.327 0.272 0.379 0.000 0.000 0.000 3/12288 550.0 0.321 0.267 0.372 0.000 0.000 0.000 3/12288 560.0 0.316 0.262 0.365 0.000 0.000 0.000 3/12288 570.0 0.310 0.258 0.359 0.000 0.000 0.000 3/12288 580.0 0.305 0.253 0.353 0.000 0.000 0.000 3/12288 590.0 0.300 0.249 0.347 0.000 0.000 0.000 3/12288 600.0 0.295 0.245 0.341 0.000 0.000 0.000 3/12288 610.0 0.290 0.241 0.335 0.000 0.000 0.000 3/12288 620.0 0.285 0.237 0.330 0.000 0.000 0.000 3/12288 630.0 0.281 0.233 0.325 0.000 0.000 0.000 3/12288 640.0 0.276 0.230 0.320 0.000 0.000 0.000 3/12288 650.0 0.272 0.226 0.315 0.000 0.000 0.000 3/12288 660.0 0.268 0.223 0.310 0.000 0.000 0.000 3/12288 670.0 0.264 0.219 0.305 0.000 0.000 0.000 3/12288 680.0 0.260 0.216 0.301 0.000 0.000 0.000 3/12288 690.0 0.256 0.213 0.297 0.000 0.000 0.000 3/12288 700.0 0.252 0.210 0.292 0.000 0.000 0.000 3/12288 710.0 0.249 0.207 0.288 0.000 0.000 0.000 3/12288 720.0 0.245 0.204 0.284 0.000 0.000 0.000 3/12288 730.0 0.242 0.201 0.280 0.000 0.000 0.000 3/12288 740.0 0.239 0.198 0.277 0.000 0.000 0.000 3/12288 750.0 0.236 0.196 0.273 0.000 0.000 0.000 3/12288 760.0 0.232 0.193 0.269 0.000 0.000 0.000 3/12288 770.0 0.229 0.191 0.266 0.000 0.000 0.000 3/12288 780.0 0.227 0.188 0.262 0.000 0.000 0.000 3/12288 790.0 0.224 0.186 0.259 0.000 0.000 0.000 3/12288 800.0 0.221 0.184 0.256 0.000 0.000 0.000 3/12288 810.0 0.218 0.181 0.253 0.000 0.000 0.000 3/12288 820.0 0.215 0.179 0.250 0.000 0.000 0.000 3/12288 830.0 0.213 0.177 0.247 0.000 0.000 0.000 3/12288 840.0 0.210 0.175 0.244 0.000 0.000 0.000 3/12288 850.0 0.208 0.173 0.241 0.000 0.000 0.000 3/12288 860.0 0.205 0.171 0.238 0.000 0.000 0.000 3/12288 870.0 0.203 0.169 0.235 0.000 0.000 0.000 3/12288 880.0 0.201 0.167 0.233 0.000 0.000 0.000 3/12288 890.0 0.198 0.165 0.230 0.000 0.000 0.000 3/12288 900.0 0.196 0.163 0.228 0.000 0.000 0.000 3/12288 910.0 0.194 0.161 0.225 0.000 0.000 0.000 3/12288 920.0 0.192 0.160 0.223 0.000 0.000 0.000 3/12288 930.0 0.190 0.158 0.220 0.000 0.000 0.000 3/12288 940.0 0.188 0.156 0.218 0.000 0.000 0.000 3/12288 950.0 0.186 0.155 0.216 0.000 0.000 0.000 3/12288 960.0 0.184 0.153 0.213 0.000 0.000 0.000 3/12288 970.0 0.182 0.151 0.211 0.000 0.000 0.000 3/12288 980.0 0.180 0.150 0.209 0.000 0.000 0.000 3/12288 990.0 0.178 0.148 0.207 0.000 0.000 0.000 3/12288 1000.0 0.177 0.147 0.205 0.000 0.000 0.000 3/12288 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:26:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|