----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:21:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.583131665000000 -3.856699015000000 0.000000000000000 b 4.583131665000000 3.856699015000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.748567189999999 Atomic positions (fractional): *1 Na 0.66941777084609 0.97375142849526 0.75000000000000 22.990 2 Na 0.33058222915391 0.02624857150474 0.25000000000000 22.990 3 Na 0.02624857150474 0.33058222915391 0.75000000000000 22.990 4 Na 0.97375142849526 0.66941777084609 0.25000000000000 22.990 *5 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 6 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 *7 Sb 0.20618747205456 0.79381252794544 0.75000000000000 121.760 8 Sb 0.79381252794544 0.20618747205456 0.25000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.166263330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.713398030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.748567189999999 Atomic positions (fractional): *1 Na 0.82158459967067 0.15216682882459 0.75000000000000 22.990 > 1 2 Na 0.17841540032933 0.84783317117541 0.25000000000000 22.990 > 2 3 Na 0.17841540032933 0.15216682882459 0.75000000000000 22.990 > 3 4 Na 0.82158459967067 0.84783317117541 0.25000000000000 22.990 > 4 5 Na 0.32158459967067 0.65216682882459 0.75000000000000 22.990 > 1 6 Na 0.67841540032933 0.34783317117541 0.25000000000000 22.990 > 2 7 Na 0.67841540032933 0.65216682882459 0.75000000000000 22.990 > 3 8 Na 0.32158459967067 0.34783317117541 0.25000000000000 22.990 > 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 Sb 0.50000000000000 0.29381252794544 0.75000000000000 121.760 > 7 14 Sb 0.50000000000000 0.70618747205456 0.25000000000000 121.760 > 8 15 Sb 0.00000000000000 0.79381252794544 0.75000000000000 121.760 > 7 16 Sb 0.00000000000000 0.20618747205456 0.25000000000000 121.760 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.332526659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.426796059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.497134379999999 Atomic positions (fractional): *1 Na 0.41079229983534 0.07608341441229 0.37500000000000 22.990 > 1 2 Na 0.91079229983534 0.07608341441229 0.37500000000000 22.990 > 1 3 Na 0.41079229983534 0.57608341441229 0.37500000000000 22.990 > 1 4 Na 0.91079229983534 0.57608341441229 0.37500000000000 22.990 > 1 5 Na 0.41079229983534 0.07608341441229 0.87500000000000 22.990 > 1 6 Na 0.91079229983534 0.07608341441229 0.87500000000000 22.990 > 1 7 Na 0.41079229983534 0.57608341441229 0.87500000000000 22.990 > 1 8 Na 0.91079229983534 0.57608341441229 0.87500000000000 22.990 > 1 9 Na 0.08920770016466 0.42391658558771 0.12500000000000 22.990 > 2 10 Na 0.58920770016466 0.42391658558771 0.12500000000000 22.990 > 2 11 Na 0.08920770016466 0.92391658558771 0.12500000000000 22.990 > 2 12 Na 0.58920770016466 0.92391658558771 0.12500000000000 22.990 > 2 13 Na 0.08920770016466 0.42391658558771 0.62500000000000 22.990 > 2 14 Na 0.58920770016466 0.42391658558771 0.62500000000000 22.990 > 2 15 Na 0.08920770016466 0.92391658558771 0.62500000000000 22.990 > 2 16 Na 0.58920770016466 0.92391658558771 0.62500000000000 22.990 > 2 17 Na 0.08920770016466 0.07608341441229 0.37500000000000 22.990 > 3 18 Na 0.58920770016466 0.07608341441229 0.37500000000000 22.990 > 3 19 Na 0.08920770016466 0.57608341441229 0.37500000000000 22.990 > 3 20 Na 0.58920770016466 0.57608341441229 0.37500000000000 22.990 > 3 21 Na 0.08920770016466 0.07608341441229 0.87500000000000 22.990 > 3 22 Na 0.58920770016466 0.07608341441229 0.87500000000000 22.990 > 3 23 Na 0.08920770016466 0.57608341441229 0.87500000000000 22.990 > 3 24 Na 0.58920770016466 0.57608341441229 0.87500000000000 22.990 > 3 25 Na 0.41079229983534 0.42391658558771 0.12500000000000 22.990 > 4 26 Na 0.91079229983534 0.42391658558771 0.12500000000000 22.990 > 4 27 Na 0.41079229983534 0.92391658558771 0.12500000000000 22.990 > 4 28 Na 0.91079229983534 0.92391658558771 0.12500000000000 22.990 > 4 29 Na 0.41079229983534 0.42391658558771 0.62500000000000 22.990 > 4 30 Na 0.91079229983534 0.42391658558771 0.62500000000000 22.990 > 4 31 Na 0.41079229983534 0.92391658558771 0.62500000000000 22.990 > 4 32 Na 0.91079229983534 0.92391658558771 0.62500000000000 22.990 > 4 33 Na 0.16079229983534 0.32608341441229 0.37500000000000 22.990 > 1 34 Na 0.66079229983534 0.32608341441229 0.37500000000000 22.990 > 1 35 Na 0.16079229983534 0.82608341441229 0.37500000000000 22.990 > 1 36 Na 0.66079229983534 0.82608341441229 0.37500000000000 22.990 > 1 37 Na 0.16079229983534 0.32608341441229 0.87500000000000 22.990 > 1 38 Na 0.66079229983534 0.32608341441229 0.87500000000000 22.990 > 1 39 Na 0.16079229983534 0.82608341441229 0.87500000000000 22.990 > 1 40 Na 0.66079229983534 0.82608341441229 0.87500000000000 22.990 > 1 41 Na 0.33920770016466 0.17391658558771 0.12500000000000 22.990 > 2 42 Na 0.83920770016466 0.17391658558771 0.12500000000000 22.990 > 2 43 Na 0.33920770016466 0.67391658558771 0.12500000000000 22.990 > 2 44 Na 0.83920770016466 0.67391658558771 0.12500000000000 22.990 > 2 45 Na 0.33920770016466 0.17391658558771 0.62500000000000 22.990 > 2 46 Na 0.83920770016466 0.17391658558771 0.62500000000000 22.990 > 2 47 Na 0.33920770016466 0.67391658558771 0.62500000000000 22.990 > 2 48 Na 0.83920770016466 0.67391658558771 0.62500000000000 22.990 > 2 49 Na 0.33920770016466 0.32608341441229 0.37500000000000 22.990 > 3 50 Na 0.83920770016466 0.32608341441229 0.37500000000000 22.990 > 3 51 Na 0.33920770016466 0.82608341441229 0.37500000000000 22.990 > 3 52 Na 0.83920770016466 0.82608341441229 0.37500000000000 22.990 > 3 53 Na 0.33920770016466 0.32608341441229 0.87500000000000 22.990 > 3 54 Na 0.83920770016466 0.32608341441229 0.87500000000000 22.990 > 3 55 Na 0.33920770016466 0.82608341441229 0.87500000000000 22.990 > 3 56 Na 0.83920770016466 0.82608341441229 0.87500000000000 22.990 > 3 57 Na 0.16079229983534 0.17391658558771 0.12500000000000 22.990 > 4 58 Na 0.66079229983534 0.17391658558771 0.12500000000000 22.990 > 4 59 Na 0.16079229983534 0.67391658558771 0.12500000000000 22.990 > 4 60 Na 0.66079229983534 0.67391658558771 0.12500000000000 22.990 > 4 61 Na 0.16079229983534 0.17391658558771 0.62500000000000 22.990 > 4 62 Na 0.66079229983534 0.17391658558771 0.62500000000000 22.990 > 4 63 Na 0.16079229983534 0.67391658558771 0.62500000000000 22.990 > 4 64 Na 0.66079229983534 0.67391658558771 0.62500000000000 22.990 > 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 Sb 0.25000000000000 0.14690626397272 0.37500000000000 121.760 > 7 98 Sb 0.75000000000000 0.14690626397272 0.37500000000000 121.760 > 7 99 Sb 0.25000000000000 0.64690626397272 0.37500000000000 121.760 > 7 100 Sb 0.75000000000000 0.64690626397272 0.37500000000000 121.760 > 7 101 Sb 0.25000000000000 0.14690626397272 0.87500000000000 121.760 > 7 102 Sb 0.75000000000000 0.14690626397272 0.87500000000000 121.760 > 7 103 Sb 0.25000000000000 0.64690626397272 0.87500000000000 121.760 > 7 104 Sb 0.75000000000000 0.64690626397272 0.87500000000000 121.760 > 7 105 Sb 0.25000000000000 0.35309373602728 0.12500000000000 121.760 > 8 106 Sb 0.75000000000000 0.35309373602728 0.12500000000000 121.760 > 8 107 Sb 0.25000000000000 0.85309373602728 0.12500000000000 121.760 > 8 108 Sb 0.75000000000000 0.85309373602728 0.12500000000000 121.760 > 8 109 Sb 0.25000000000000 0.35309373602728 0.62500000000000 121.760 > 8 110 Sb 0.75000000000000 0.35309373602728 0.62500000000000 121.760 > 8 111 Sb 0.25000000000000 0.85309373602728 0.62500000000000 121.760 > 8 112 Sb 0.75000000000000 0.85309373602728 0.62500000000000 121.760 > 8 113 Sb 0.00000000000000 0.39690626397272 0.37500000000000 121.760 > 7 114 Sb 0.50000000000000 0.39690626397272 0.37500000000000 121.760 > 7 115 Sb 0.00000000000000 0.89690626397272 0.37500000000000 121.760 > 7 116 Sb 0.50000000000000 0.89690626397272 0.37500000000000 121.760 > 7 117 Sb 0.00000000000000 0.39690626397272 0.87500000000000 121.760 > 7 118 Sb 0.50000000000000 0.39690626397272 0.87500000000000 121.760 > 7 119 Sb 0.00000000000000 0.89690626397272 0.87500000000000 121.760 > 7 120 Sb 0.50000000000000 0.89690626397272 0.87500000000000 121.760 > 7 121 Sb 0.00000000000000 0.10309373602728 0.12500000000000 121.760 > 8 122 Sb 0.50000000000000 0.10309373602728 0.12500000000000 121.760 > 8 123 Sb 0.00000000000000 0.60309373602728 0.12500000000000 121.760 > 8 124 Sb 0.50000000000000 0.60309373602728 0.12500000000000 121.760 > 8 125 Sb 0.00000000000000 0.10309373602728 0.62500000000000 121.760 > 8 126 Sb 0.50000000000000 0.10309373602728 0.62500000000000 121.760 > 8 127 Sb 0.00000000000000 0.60309373602728 0.62500000000000 121.760 > 8 128 Sb 0.50000000000000 0.60309373602728 0.62500000000000 121.760 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1458720 0.0000000 0.0000000 0.0000000 17.0767359 0.0000000 0.0000000 0.0000000 32.1071567 -------------------------- Born effective charges -------------------------- 1 Na 1.2249029 -0.1215286 0.0000000 0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 2 Na 1.2249029 -0.1215286 0.0000000 0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 3 Na 1.2249029 0.1215286 0.0000000 -0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 4 Na 1.2249029 0.1215286 0.0000000 -0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 5 Ag -0.2494263 0.0000000 0.0000000 0.0000000 1.0406260 -0.4273209 0.0000000 -2.2341518 1.5615401 6 Ag -0.2494263 0.0000000 0.0000000 0.0000000 1.0406260 0.4273209 0.0000000 2.2341518 1.5615401 7 Sb -2.2003794 0.0000000 0.0000000 0.0000000 -3.6316171 0.0000000 0.0000000 0.0000000 -4.6282337 8 Sb -2.2003794 0.0000000 0.0000000 0.0000000 -3.6316171 0.0000000 0.0000000 0.0000000 -4.6282337 ---------------------------------------------------------------------------- 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): 0.008 Solver_block: 100 / 160 - Time: 0.513 Solver_block: 160 / 160 - Time: 0.347 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.878 --------------------------------- 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 2026-01-07 22:21:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:21:13]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [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 4.583131665000000 -3.856699015000000 0.000000000000000 b 4.583131665000000 3.856699015000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.748567189999999 Atomic positions (fractional): 1 Na 0.66941777084609 0.97375142849526 0.75000000000000 22.990 2 Na 0.33058222915391 0.02624857150474 0.25000000000000 22.990 3 Na 0.02624857150474 0.33058222915391 0.75000000000000 22.990 4 Na 0.97375142849526 0.66941777084609 0.25000000000000 22.990 5 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 6 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 7 Sb 0.20618747205456 0.79381252794544 0.75000000000000 121.760 8 Sb 0.79381252794544 0.20618747205456 0.25000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.332526659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.426796059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.497134379999999 Atomic positions (fractional): 1 Na 0.41079229983534 0.07608341441229 0.37500000000000 22.990 > 1 2 Na 0.91079229983534 0.07608341441229 0.37500000000000 22.990 > 1 3 Na 0.41079229983534 0.57608341441229 0.37500000000000 22.990 > 1 4 Na 0.91079229983534 0.57608341441229 0.37500000000000 22.990 > 1 5 Na 0.41079229983534 0.07608341441229 0.87500000000000 22.990 > 1 6 Na 0.91079229983534 0.07608341441229 0.87500000000000 22.990 > 1 7 Na 0.41079229983534 0.57608341441229 0.87500000000000 22.990 > 1 8 Na 0.91079229983534 0.57608341441229 0.87500000000000 22.990 > 1 9 Na 0.08920770016466 0.42391658558771 0.12500000000000 22.990 > 9 10 Na 0.58920770016466 0.42391658558771 0.12500000000000 22.990 > 9 11 Na 0.08920770016466 0.92391658558771 0.12500000000000 22.990 > 9 12 Na 0.58920770016466 0.92391658558771 0.12500000000000 22.990 > 9 13 Na 0.08920770016466 0.42391658558771 0.62500000000000 22.990 > 9 14 Na 0.58920770016466 0.42391658558771 0.62500000000000 22.990 > 9 15 Na 0.08920770016466 0.92391658558771 0.62500000000000 22.990 > 9 16 Na 0.58920770016466 0.92391658558771 0.62500000000000 22.990 > 9 17 Na 0.08920770016466 0.07608341441229 0.37500000000000 22.990 > 17 18 Na 0.58920770016466 0.07608341441229 0.37500000000000 22.990 > 17 19 Na 0.08920770016466 0.57608341441229 0.37500000000000 22.990 > 17 20 Na 0.58920770016466 0.57608341441229 0.37500000000000 22.990 > 17 21 Na 0.08920770016466 0.07608341441229 0.87500000000000 22.990 > 17 22 Na 0.58920770016466 0.07608341441229 0.87500000000000 22.990 > 17 23 Na 0.08920770016466 0.57608341441229 0.87500000000000 22.990 > 17 24 Na 0.58920770016466 0.57608341441229 0.87500000000000 22.990 > 17 25 Na 0.41079229983534 0.42391658558771 0.12500000000000 22.990 > 25 26 Na 0.91079229983534 0.42391658558771 0.12500000000000 22.990 > 25 27 Na 0.41079229983534 0.92391658558771 0.12500000000000 22.990 > 25 28 Na 0.91079229983534 0.92391658558771 0.12500000000000 22.990 > 25 29 Na 0.41079229983534 0.42391658558771 0.62500000000000 22.990 > 25 30 Na 0.91079229983534 0.42391658558771 0.62500000000000 22.990 > 25 31 Na 0.41079229983534 0.92391658558771 0.62500000000000 22.990 > 25 32 Na 0.91079229983534 0.92391658558771 0.62500000000000 22.990 > 25 33 Na 0.16079229983534 0.32608341441229 0.37500000000000 22.990 > 1 34 Na 0.66079229983534 0.32608341441229 0.37500000000000 22.990 > 1 35 Na 0.16079229983534 0.82608341441229 0.37500000000000 22.990 > 1 36 Na 0.66079229983534 0.82608341441229 0.37500000000000 22.990 > 1 37 Na 0.16079229983534 0.32608341441229 0.87500000000000 22.990 > 1 38 Na 0.66079229983534 0.32608341441229 0.87500000000000 22.990 > 1 39 Na 0.16079229983534 0.82608341441229 0.87500000000000 22.990 > 1 40 Na 0.66079229983534 0.82608341441229 0.87500000000000 22.990 > 1 41 Na 0.33920770016466 0.17391658558771 0.12500000000000 22.990 > 9 42 Na 0.83920770016466 0.17391658558771 0.12500000000000 22.990 > 9 43 Na 0.33920770016466 0.67391658558771 0.12500000000000 22.990 > 9 44 Na 0.83920770016466 0.67391658558771 0.12500000000000 22.990 > 9 45 Na 0.33920770016466 0.17391658558771 0.62500000000000 22.990 > 9 46 Na 0.83920770016466 0.17391658558771 0.62500000000000 22.990 > 9 47 Na 0.33920770016466 0.67391658558771 0.62500000000000 22.990 > 9 48 Na 0.83920770016466 0.67391658558771 0.62500000000000 22.990 > 9 49 Na 0.33920770016466 0.32608341441229 0.37500000000000 22.990 > 17 50 Na 0.83920770016466 0.32608341441229 0.37500000000000 22.990 > 17 51 Na 0.33920770016466 0.82608341441229 0.37500000000000 22.990 > 17 52 Na 0.83920770016466 0.82608341441229 0.37500000000000 22.990 > 17 53 Na 0.33920770016466 0.32608341441229 0.87500000000000 22.990 > 17 54 Na 0.83920770016466 0.32608341441229 0.87500000000000 22.990 > 17 55 Na 0.33920770016466 0.82608341441229 0.87500000000000 22.990 > 17 56 Na 0.83920770016466 0.82608341441229 0.87500000000000 22.990 > 17 57 Na 0.16079229983534 0.17391658558771 0.12500000000000 22.990 > 25 58 Na 0.66079229983534 0.17391658558771 0.12500000000000 22.990 > 25 59 Na 0.16079229983534 0.67391658558771 0.12500000000000 22.990 > 25 60 Na 0.66079229983534 0.67391658558771 0.12500000000000 22.990 > 25 61 Na 0.16079229983534 0.17391658558771 0.62500000000000 22.990 > 25 62 Na 0.66079229983534 0.17391658558771 0.62500000000000 22.990 > 25 63 Na 0.16079229983534 0.67391658558771 0.62500000000000 22.990 > 25 64 Na 0.66079229983534 0.67391658558771 0.62500000000000 22.990 > 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 Sb 0.25000000000000 0.14690626397272 0.37500000000000 121.760 > 97 98 Sb 0.75000000000000 0.14690626397272 0.37500000000000 121.760 > 97 99 Sb 0.25000000000000 0.64690626397272 0.37500000000000 121.760 > 97 100 Sb 0.75000000000000 0.64690626397272 0.37500000000000 121.760 > 97 101 Sb 0.25000000000000 0.14690626397272 0.87500000000000 121.760 > 97 102 Sb 0.75000000000000 0.14690626397272 0.87500000000000 121.760 > 97 103 Sb 0.25000000000000 0.64690626397272 0.87500000000000 121.760 > 97 104 Sb 0.75000000000000 0.64690626397272 0.87500000000000 121.760 > 97 105 Sb 0.25000000000000 0.35309373602728 0.12500000000000 121.760 > 105 106 Sb 0.75000000000000 0.35309373602728 0.12500000000000 121.760 > 105 107 Sb 0.25000000000000 0.85309373602728 0.12500000000000 121.760 > 105 108 Sb 0.75000000000000 0.85309373602728 0.12500000000000 121.760 > 105 109 Sb 0.25000000000000 0.35309373602728 0.62500000000000 121.760 > 105 110 Sb 0.75000000000000 0.35309373602728 0.62500000000000 121.760 > 105 111 Sb 0.25000000000000 0.85309373602728 0.62500000000000 121.760 > 105 112 Sb 0.75000000000000 0.85309373602728 0.62500000000000 121.760 > 105 113 Sb 0.00000000000000 0.39690626397272 0.37500000000000 121.760 > 97 114 Sb 0.50000000000000 0.39690626397272 0.37500000000000 121.760 > 97 115 Sb 0.00000000000000 0.89690626397272 0.37500000000000 121.760 > 97 116 Sb 0.50000000000000 0.89690626397272 0.37500000000000 121.760 > 97 117 Sb 0.00000000000000 0.39690626397272 0.87500000000000 121.760 > 97 118 Sb 0.50000000000000 0.39690626397272 0.87500000000000 121.760 > 97 119 Sb 0.00000000000000 0.89690626397272 0.87500000000000 121.760 > 97 120 Sb 0.50000000000000 0.89690626397272 0.87500000000000 121.760 > 97 121 Sb 0.00000000000000 0.10309373602728 0.12500000000000 121.760 > 105 122 Sb 0.50000000000000 0.10309373602728 0.12500000000000 121.760 > 105 123 Sb 0.00000000000000 0.60309373602728 0.12500000000000 121.760 > 105 124 Sb 0.50000000000000 0.60309373602728 0.12500000000000 121.760 > 105 125 Sb 0.00000000000000 0.10309373602728 0.62500000000000 121.760 > 105 126 Sb 0.50000000000000 0.10309373602728 0.62500000000000 121.760 > 105 127 Sb 0.00000000000000 0.60309373602728 0.62500000000000 121.760 > 105 128 Sb 0.50000000000000 0.60309373602728 0.62500000000000 121.760 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1458720 0.0000000 0.0000000 0.0000000 17.0767359 0.0000000 0.0000000 0.0000000 32.1071567 -------------------------- Born effective charges -------------------------- 1 Na 1.2249029 -0.1215286 0.0000000 0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 2 Na 1.2249029 -0.1215286 0.0000000 0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 3 Na 1.2249029 0.1215286 0.0000000 -0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 4 Na 1.2249029 0.1215286 0.0000000 -0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 5 Ag -0.2494263 0.0000000 0.0000000 0.0000000 1.0406260 -0.4273209 0.0000000 -2.2341518 1.5615401 6 Ag -0.2494263 0.0000000 0.0000000 0.0000000 1.0406260 0.4273209 0.0000000 2.2341518 1.5615401 7 Sb -2.2003794 0.0000000 0.0000000 0.0000000 -3.6316171 0.0000000 0.0000000 0.0000000 -4.6282337 8 Sb -2.2003794 0.0000000 0.0000000 0.0000000 -3.6316171 0.0000000 0.0000000 0.0000000 -4.6282337 ---------------------------------------------------------------------------- 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: 0.00000005 (yyy) 0.00000005 (yyy) 0.00000005 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 2026-01-07 22:21:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:21:26]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [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 4.583131665000000 -3.856699015000000 0.000000000000000 b 4.583131665000000 3.856699015000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.748567189999999 Atomic positions (fractional): 1 Na 0.66941777084609 0.97375142849526 0.75000000000000 22.990 2 Na 0.33058222915391 0.02624857150474 0.25000000000000 22.990 3 Na 0.02624857150474 0.33058222915391 0.75000000000000 22.990 4 Na 0.97375142849526 0.66941777084609 0.25000000000000 22.990 5 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 6 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 7 Sb 0.20618747205456 0.79381252794544 0.75000000000000 121.760 8 Sb 0.79381252794544 0.20618747205456 0.25000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.332526659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.426796059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.497134379999999 Atomic positions (fractional): 1 Na 0.41079229983534 0.07608341441229 0.37500000000000 22.990 > 1 2 Na 0.91079229983534 0.07608341441229 0.37500000000000 22.990 > 1 3 Na 0.41079229983534 0.57608341441229 0.37500000000000 22.990 > 1 4 Na 0.91079229983534 0.57608341441229 0.37500000000000 22.990 > 1 5 Na 0.41079229983534 0.07608341441229 0.87500000000000 22.990 > 1 6 Na 0.91079229983534 0.07608341441229 0.87500000000000 22.990 > 1 7 Na 0.41079229983534 0.57608341441229 0.87500000000000 22.990 > 1 8 Na 0.91079229983534 0.57608341441229 0.87500000000000 22.990 > 1 9 Na 0.08920770016466 0.42391658558771 0.12500000000000 22.990 > 9 10 Na 0.58920770016466 0.42391658558771 0.12500000000000 22.990 > 9 11 Na 0.08920770016466 0.92391658558771 0.12500000000000 22.990 > 9 12 Na 0.58920770016466 0.92391658558771 0.12500000000000 22.990 > 9 13 Na 0.08920770016466 0.42391658558771 0.62500000000000 22.990 > 9 14 Na 0.58920770016466 0.42391658558771 0.62500000000000 22.990 > 9 15 Na 0.08920770016466 0.92391658558771 0.62500000000000 22.990 > 9 16 Na 0.58920770016466 0.92391658558771 0.62500000000000 22.990 > 9 17 Na 0.08920770016466 0.07608341441229 0.37500000000000 22.990 > 17 18 Na 0.58920770016466 0.07608341441229 0.37500000000000 22.990 > 17 19 Na 0.08920770016466 0.57608341441229 0.37500000000000 22.990 > 17 20 Na 0.58920770016466 0.57608341441229 0.37500000000000 22.990 > 17 21 Na 0.08920770016466 0.07608341441229 0.87500000000000 22.990 > 17 22 Na 0.58920770016466 0.07608341441229 0.87500000000000 22.990 > 17 23 Na 0.08920770016466 0.57608341441229 0.87500000000000 22.990 > 17 24 Na 0.58920770016466 0.57608341441229 0.87500000000000 22.990 > 17 25 Na 0.41079229983534 0.42391658558771 0.12500000000000 22.990 > 25 26 Na 0.91079229983534 0.42391658558771 0.12500000000000 22.990 > 25 27 Na 0.41079229983534 0.92391658558771 0.12500000000000 22.990 > 25 28 Na 0.91079229983534 0.92391658558771 0.12500000000000 22.990 > 25 29 Na 0.41079229983534 0.42391658558771 0.62500000000000 22.990 > 25 30 Na 0.91079229983534 0.42391658558771 0.62500000000000 22.990 > 25 31 Na 0.41079229983534 0.92391658558771 0.62500000000000 22.990 > 25 32 Na 0.91079229983534 0.92391658558771 0.62500000000000 22.990 > 25 33 Na 0.16079229983534 0.32608341441229 0.37500000000000 22.990 > 1 34 Na 0.66079229983534 0.32608341441229 0.37500000000000 22.990 > 1 35 Na 0.16079229983534 0.82608341441229 0.37500000000000 22.990 > 1 36 Na 0.66079229983534 0.82608341441229 0.37500000000000 22.990 > 1 37 Na 0.16079229983534 0.32608341441229 0.87500000000000 22.990 > 1 38 Na 0.66079229983534 0.32608341441229 0.87500000000000 22.990 > 1 39 Na 0.16079229983534 0.82608341441229 0.87500000000000 22.990 > 1 40 Na 0.66079229983534 0.82608341441229 0.87500000000000 22.990 > 1 41 Na 0.33920770016466 0.17391658558771 0.12500000000000 22.990 > 9 42 Na 0.83920770016466 0.17391658558771 0.12500000000000 22.990 > 9 43 Na 0.33920770016466 0.67391658558771 0.12500000000000 22.990 > 9 44 Na 0.83920770016466 0.67391658558771 0.12500000000000 22.990 > 9 45 Na 0.33920770016466 0.17391658558771 0.62500000000000 22.990 > 9 46 Na 0.83920770016466 0.17391658558771 0.62500000000000 22.990 > 9 47 Na 0.33920770016466 0.67391658558771 0.62500000000000 22.990 > 9 48 Na 0.83920770016466 0.67391658558771 0.62500000000000 22.990 > 9 49 Na 0.33920770016466 0.32608341441229 0.37500000000000 22.990 > 17 50 Na 0.83920770016466 0.32608341441229 0.37500000000000 22.990 > 17 51 Na 0.33920770016466 0.82608341441229 0.37500000000000 22.990 > 17 52 Na 0.83920770016466 0.82608341441229 0.37500000000000 22.990 > 17 53 Na 0.33920770016466 0.32608341441229 0.87500000000000 22.990 > 17 54 Na 0.83920770016466 0.32608341441229 0.87500000000000 22.990 > 17 55 Na 0.33920770016466 0.82608341441229 0.87500000000000 22.990 > 17 56 Na 0.83920770016466 0.82608341441229 0.87500000000000 22.990 > 17 57 Na 0.16079229983534 0.17391658558771 0.12500000000000 22.990 > 25 58 Na 0.66079229983534 0.17391658558771 0.12500000000000 22.990 > 25 59 Na 0.16079229983534 0.67391658558771 0.12500000000000 22.990 > 25 60 Na 0.66079229983534 0.67391658558771 0.12500000000000 22.990 > 25 61 Na 0.16079229983534 0.17391658558771 0.62500000000000 22.990 > 25 62 Na 0.66079229983534 0.17391658558771 0.62500000000000 22.990 > 25 63 Na 0.16079229983534 0.67391658558771 0.62500000000000 22.990 > 25 64 Na 0.66079229983534 0.67391658558771 0.62500000000000 22.990 > 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 Sb 0.25000000000000 0.14690626397272 0.37500000000000 121.760 > 97 98 Sb 0.75000000000000 0.14690626397272 0.37500000000000 121.760 > 97 99 Sb 0.25000000000000 0.64690626397272 0.37500000000000 121.760 > 97 100 Sb 0.75000000000000 0.64690626397272 0.37500000000000 121.760 > 97 101 Sb 0.25000000000000 0.14690626397272 0.87500000000000 121.760 > 97 102 Sb 0.75000000000000 0.14690626397272 0.87500000000000 121.760 > 97 103 Sb 0.25000000000000 0.64690626397272 0.87500000000000 121.760 > 97 104 Sb 0.75000000000000 0.64690626397272 0.87500000000000 121.760 > 97 105 Sb 0.25000000000000 0.35309373602728 0.12500000000000 121.760 > 105 106 Sb 0.75000000000000 0.35309373602728 0.12500000000000 121.760 > 105 107 Sb 0.25000000000000 0.85309373602728 0.12500000000000 121.760 > 105 108 Sb 0.75000000000000 0.85309373602728 0.12500000000000 121.760 > 105 109 Sb 0.25000000000000 0.35309373602728 0.62500000000000 121.760 > 105 110 Sb 0.75000000000000 0.35309373602728 0.62500000000000 121.760 > 105 111 Sb 0.25000000000000 0.85309373602728 0.62500000000000 121.760 > 105 112 Sb 0.75000000000000 0.85309373602728 0.62500000000000 121.760 > 105 113 Sb 0.00000000000000 0.39690626397272 0.37500000000000 121.760 > 97 114 Sb 0.50000000000000 0.39690626397272 0.37500000000000 121.760 > 97 115 Sb 0.00000000000000 0.89690626397272 0.37500000000000 121.760 > 97 116 Sb 0.50000000000000 0.89690626397272 0.37500000000000 121.760 > 97 117 Sb 0.00000000000000 0.39690626397272 0.87500000000000 121.760 > 97 118 Sb 0.50000000000000 0.39690626397272 0.87500000000000 121.760 > 97 119 Sb 0.00000000000000 0.89690626397272 0.87500000000000 121.760 > 97 120 Sb 0.50000000000000 0.89690626397272 0.87500000000000 121.760 > 97 121 Sb 0.00000000000000 0.10309373602728 0.12500000000000 121.760 > 105 122 Sb 0.50000000000000 0.10309373602728 0.12500000000000 121.760 > 105 123 Sb 0.00000000000000 0.60309373602728 0.12500000000000 121.760 > 105 124 Sb 0.50000000000000 0.60309373602728 0.12500000000000 121.760 > 105 125 Sb 0.00000000000000 0.10309373602728 0.62500000000000 121.760 > 105 126 Sb 0.50000000000000 0.10309373602728 0.62500000000000 121.760 > 105 127 Sb 0.00000000000000 0.60309373602728 0.62500000000000 121.760 > 105 128 Sb 0.50000000000000 0.60309373602728 0.62500000000000 121.760 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.1458720 0.0000000 0.0000000 0.0000000 17.0767359 0.0000000 0.0000000 0.0000000 32.1071567 -------------------------- Born effective charges -------------------------- 1 Na 1.2249029 -0.1215286 0.0000000 0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 2 Na 1.2249029 -0.1215286 0.0000000 0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 3 Na 1.2249029 0.1215286 0.0000000 -0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 4 Na 1.2249029 0.1215286 0.0000000 -0.1190560 1.2954956 0.0000000 0.0000000 0.0000000 1.5333468 5 Ag -0.2494263 0.0000000 0.0000000 0.0000000 1.0406260 -0.4273209 0.0000000 -2.2341518 1.5615401 6 Ag -0.2494263 0.0000000 0.0000000 0.0000000 1.0406260 0.4273209 0.0000000 2.2341518 1.5615401 7 Sb -2.2003794 0.0000000 0.0000000 0.0000000 -3.6316171 0.0000000 0.0000000 0.0000000 -4.6282337 8 Sb -2.2003794 0.0000000 0.0000000 0.0000000 -3.6316171 0.0000000 0.0000000 0.0000000 -4.6282337 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (yyy) 0.00000005 (yyy) 0.00000005 (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 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 299, Lambda: 0.34 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 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 1.544 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.843 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 6.349 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 7.402 -19.530 0.000) 20.886 0.452 ( 17.696 -11.871 0.000) 21.310 0.627 ( 15.768 -23.031 0.000) 27.912 1.564 ( 0.686 -1.808 0.000) 1.934 1.584 ( 0.201 1.076 0.000) 1.095 1.824 ( 3.317 2.449 0.000) 4.123 2.109 ( 1.726 -6.533 0.000) 6.757 2.579 ( -2.505 4.983 0.000) 5.577 2.761 ( -1.236 1.489 0.000) 1.935 3.021 ( -3.613 -6.891 0.000) 7.781 3.091 ( -1.057 0.838 0.000) 1.349 3.214 ( -3.368 0.459 0.000) 3.399 3.267 ( 5.114 5.072 0.000) 7.203 3.379 ( -8.717 -2.672 0.000) 9.117 3.708 ( -0.301 -1.852 0.000) 1.877 3.938 ( 0.277 -5.869 0.000) 5.876 4.155 ( -2.528 -10.405 0.000) 10.708 4.630 ( -0.355 3.996 0.000) 4.012 4.805 ( -9.276 1.212 0.000) 9.355 4.871 ( 0.519 -2.322 0.000) 2.379 5.115 ( 10.413 12.933 0.000) 16.604 5.254 ( 8.704 -1.555 0.000) 8.842 5.806 ( 4.070 4.356 0.000) 5.962 6.460 ( -6.775 -3.989 0.000) 7.862 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 5.700 -15.007 0.000) 16.053 0.852 ( 14.902 -9.600 0.000) 17.727 1.135 ( 9.859 -16.859 0.000) 19.530 1.562 ( 0.214 1.594 0.000) 1.608 1.623 ( 1.462 -3.374 0.000) 3.677 1.856 ( 6.331 1.774 0.000) 6.575 2.240 ( 0.035 -6.671 0.000) 6.671 2.453 ( -3.520 5.118 0.000) 6.212 2.721 ( -0.511 0.951 0.000) 1.080 3.020 ( -4.695 -0.429 0.000) 4.714 3.038 ( -1.685 3.191 0.000) 3.609 3.173 ( -1.384 -0.005 0.000) 1.384 3.315 ( 6.372 -0.934 0.000) 6.440 3.328 ( -3.326 -1.835 0.000) 3.799 3.727 ( 4.209 3.082 0.000) 5.216 4.058 ( 0.301 -7.858 0.000) 7.864 4.292 ( -2.125 -9.491 0.000) 9.726 4.546 ( -0.228 5.596 0.000) 5.601 4.652 ( -9.741 1.084 0.000) 9.802 4.916 ( 0.497 -2.128 0.000) 2.186 5.032 ( 0.590 6.070 0.000) 6.098 5.402 ( 7.712 -2.231 0.000) 8.028 5.769 ( 4.378 7.343 0.000) 8.549 6.421 ( -4.727 -0.951 0.000) 4.821 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 2.994 -7.890 0.000) 8.439 1.149 ( 9.688 -5.527 0.000) 11.153 1.425 ( 2.652 -8.857 0.000) 9.245 1.542 ( 0.165 1.148 0.000) 1.159 1.708 ( 1.798 -3.815 0.000) 4.218 1.917 ( 5.865 2.107 0.000) 6.232 2.296 ( -2.487 -2.665 0.000) 3.646 2.329 ( -3.063 4.069 0.000) 5.093 2.739 ( 1.151 -2.189 0.000) 2.473 2.955 ( -2.100 1.707 0.000) 2.706 2.968 ( -0.891 2.503 0.000) 2.657 3.174 ( 0.231 -0.502 0.000) 0.553 3.343 ( -1.103 -2.990 0.000) 3.187 3.419 ( 3.215 -2.555 0.000) 4.107 3.722 ( 3.143 3.462 0.000) 4.676 4.188 ( 0.050 -7.496 0.000) 7.496 4.388 ( 0.319 -3.688 0.000) 3.702 4.447 ( 0.013 6.213 0.000) 6.213 4.520 ( -7.860 -0.129 0.000) 7.861 4.949 ( 0.271 -1.163 0.000) 1.194 4.950 ( -1.553 2.718 0.000) 3.130 5.521 ( 4.582 -1.824 0.000) 4.931 5.700 ( 2.376 6.250 0.000) 6.686 6.370 ( -3.108 0.143 0.000) 3.112 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 0.000 -0.000 0.000) 0.000 1.265 ( -0.000 0.000 0.000) 0.000 1.515 ( 0.000 -0.000 0.000) 0.000 1.533 ( 0.000 -0.000 0.000) 0.000 1.761 ( 0.000 -0.000 0.000) 0.000 1.935 ( 0.000 -0.000 0.000) 0.000 2.267 ( 0.000 -0.000 0.000) 0.000 2.294 ( -0.000 -0.000 0.000) 0.000 2.776 ( 0.000 -0.000 0.000) 0.000 2.925 ( 0.000 -0.000 0.000) 0.000 2.942 ( 0.000 -0.000 0.000) 0.000 3.181 ( 0.000 -0.000 0.000) 0.000 3.366 ( 0.000 -0.000 0.000) 0.000 3.464 ( 0.000 -0.000 0.000) 0.000 3.713 ( 0.000 -0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 -0.000 0.000) 0.000 4.422 ( -0.000 0.000 0.000) 0.000 4.460 ( 0.000 -0.000 0.000) 0.000 4.916 ( 0.000 -0.000 0.000) 0.000 4.960 ( 0.000 -0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.658 ( 0.000 -0.000 0.000) 0.000 6.346 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 13.536 -0.000 0.000) 13.536 0.425 ( 14.368 -0.000 0.000) 14.368 0.895 ( 27.316 -0.000 0.000) 27.316 1.563 ( 1.310 -0.000 0.000) 1.310 1.596 ( 0.263 -0.000 0.000) 0.263 1.933 ( 8.422 -0.000 0.000) 8.422 2.061 ( -0.215 0.000 0.000) 0.215 2.578 ( -4.426 0.000 0.000) 4.426 2.724 ( -2.274 0.000 0.000) 2.274 2.904 ( -4.489 0.000 0.000) 4.489 3.109 ( 3.061 -0.000 0.000) 3.061 3.199 ( -3.834 0.000 0.000) 3.834 3.257 ( 1.937 -0.000 0.000) 1.937 3.393 ( 6.812 -0.000 0.000) 6.812 3.625 ( 1.061 -0.000 0.000) 1.061 3.892 ( 0.521 -0.000 0.000) 0.521 4.115 ( 2.511 -0.000 0.000) 2.511 4.654 ( -1.011 0.000 0.000) 1.011 4.668 ( -10.437 0.000 0.000) 10.437 4.863 ( 1.296 -0.000 0.000) 1.296 5.292 ( -8.249 0.000 0.000) 8.249 5.356 ( 8.532 -0.000 0.000) 8.532 5.952 ( 7.325 -0.000 0.000) 7.325 6.320 ( -2.025 0.000 0.000) 2.025 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 9.996 -10.457 0.000) 14.466 0.730 ( 9.102 -16.997 0.000) 19.281 1.219 ( 16.198 -2.029 0.000) 16.325 1.588 ( 0.396 0.915 0.000) 0.997 1.602 ( 1.631 -1.728 0.000) 2.376 1.980 ( 2.067 2.734 0.000) 3.428 2.155 ( 5.783 -5.609 0.000) 8.056 2.475 ( -4.507 4.018 0.000) 6.038 2.709 ( -0.650 0.078 0.000) 0.654 2.877 ( -6.521 -4.669 0.000) 8.020 3.095 ( -1.608 3.065 0.000) 3.461 3.177 ( 1.800 -0.200 0.000) 1.811 3.260 ( -1.044 0.819 0.000) 1.327 3.458 ( 7.845 3.607 0.000) 8.634 3.742 ( 2.401 -7.052 0.000) 7.450 3.951 ( 0.614 -5.711 0.000) 5.744 4.170 ( 1.992 -3.352 0.000) 3.899 4.536 ( -8.013 0.548 0.000) 8.032 4.611 ( -0.901 3.221 0.000) 3.345 4.896 ( 1.219 -1.520 0.000) 1.948 5.111 ( -5.896 6.435 0.000) 8.727 5.472 ( 6.074 -1.203 0.000) 6.192 5.980 ( 6.282 7.306 0.000) 9.636 6.319 ( -3.907 -2.921 0.000) 4.878 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 5.463 -9.149 0.000) 10.656 1.099 ( 6.517 -14.183 0.000) 15.608 1.382 ( 4.130 -1.032 0.000) 4.257 1.567 ( 0.092 1.659 0.000) 1.662 1.673 ( 2.064 -3.484 0.000) 4.050 1.935 ( -6.480 -1.321 0.000) 6.613 2.322 ( 10.012 0.221 0.000) 10.015 2.352 ( -3.348 3.949 0.000) 5.177 2.701 ( -0.762 -0.672 0.000) 1.016 2.857 ( -7.004 -4.222 0.000) 8.178 3.032 ( -0.835 1.568 0.000) 1.777 3.196 ( 3.463 2.832 0.000) 4.474 3.266 ( -0.569 -3.212 0.000) 3.262 3.505 ( 6.865 2.979 0.000) 7.484 3.829 ( 3.185 1.386 0.000) 3.473 4.069 ( 0.412 -7.348 0.000) 7.360 4.279 ( -0.143 -7.711 0.000) 7.713 4.443 ( -3.232 0.872 0.000) 3.347 4.535 ( -0.515 4.868 0.000) 4.895 4.934 ( 0.750 -1.342 0.000) 1.538 4.956 ( -4.660 3.453 0.000) 5.800 5.551 ( 2.709 -0.875 0.000) 2.847 5.898 ( 3.805 10.688 0.000) 11.346 6.309 ( -2.941 -2.185 0.000) 3.664 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 1.747 -3.419 0.000) 3.839 1.277 ( -1.077 2.100 0.000) 2.360 1.433 ( -1.345 -7.624 0.000) 7.742 1.543 ( -0.081 1.221 0.000) 1.223 1.749 ( 0.910 -2.135 0.000) 2.321 1.864 ( -6.967 -1.753 0.000) 7.184 2.276 ( -0.402 1.379 0.000) 1.436 2.393 ( 6.672 4.179 0.000) 7.873 2.713 ( -2.071 -2.428 0.000) 3.191 2.836 ( -5.863 -4.592 0.000) 7.447 3.029 ( 3.361 1.574 0.000) 3.711 3.184 ( 0.565 1.938 0.000) 2.019 3.316 ( -0.362 -2.931 0.000) 2.953 3.534 ( 4.406 3.567 0.000) 5.669 3.802 ( 2.443 6.073 0.000) 6.546 4.192 ( 0.223 -7.191 0.000) 7.195 4.364 ( -2.453 -4.606 0.000) 5.218 4.442 ( -0.372 5.845 0.000) 5.857 4.460 ( 3.973 -2.630 0.000) 4.765 4.886 ( -2.339 -0.842 0.000) 2.486 4.958 ( 0.332 -0.568 0.000) 0.658 5.565 ( -1.429 0.501 0.000) 1.514 5.766 ( 1.992 9.471 0.000) 9.678 6.324 ( -0.078 -2.446 0.000) 2.448 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -12.369 6.922 0.000) 14.174 1.133 ( -0.733 3.735 0.000) 3.806 1.499 ( -0.226 1.192 0.000) 1.213 1.530 ( -0.178 0.070 0.000) 0.191 1.742 ( -1.052 2.563 0.000) 2.770 1.811 ( -4.506 -1.273 0.000) 4.682 2.309 ( 2.581 -3.004 0.000) 3.960 2.403 ( 4.071 3.731 0.000) 5.522 2.701 ( -3.589 -0.918 0.000) 3.704 2.859 ( -3.836 -6.697 0.000) 7.718 3.046 ( 5.485 4.017 0.000) 6.798 3.167 ( -0.499 -0.777 0.000) 0.924 3.336 ( -2.265 -1.723 0.000) 2.846 3.496 ( 1.739 6.352 0.000) 6.586 3.722 ( 0.512 5.588 0.000) 5.612 4.287 ( 0.913 0.379 0.000) 0.988 4.356 ( -1.076 -0.462 0.000) 1.171 4.409 ( 1.364 -1.949 0.000) 2.379 4.583 ( 5.238 -3.910 0.000) 6.536 4.904 ( -0.730 -3.142 0.000) 3.226 4.961 ( 0.062 0.469 0.000) 0.473 5.492 ( -4.842 2.780 0.000) 5.583 5.676 ( 1.029 3.868 0.000) 4.002 6.383 ( 2.144 -2.708 0.000) 3.454 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -14.251 9.823 0.000) 17.309 0.989 ( -1.749 11.766 0.000) 11.896 1.362 ( -1.137 14.499 0.000) 14.544 1.537 ( -0.130 -1.119 0.000) 1.126 1.668 ( -0.853 4.045 0.000) 4.134 1.777 ( -2.589 -0.611 0.000) 2.660 2.352 ( 0.296 6.682 0.000) 6.688 2.411 ( 2.151 -4.741 0.000) 5.206 2.683 ( -1.325 -2.079 0.000) 2.466 2.951 ( -1.244 -8.737 0.000) 8.825 3.060 ( 2.869 1.125 0.000) 3.082 3.200 ( 2.980 -0.446 0.000) 3.013 3.335 ( -2.080 -3.260 0.000) 3.867 3.379 ( -0.192 9.199 0.000) 9.201 3.651 ( -1.643 1.962 0.000) 2.559 4.188 ( 0.046 8.163 0.000) 8.163 4.440 ( 3.091 2.873 0.000) 4.220 4.443 ( -0.162 -6.929 0.000) 6.931 4.714 ( 4.052 -4.044 0.000) 5.725 4.944 ( -0.074 1.604 0.000) 1.606 4.945 ( -0.883 -2.887 0.000) 3.020 5.363 ( -4.977 4.311 0.000) 6.585 5.663 ( -0.378 -1.598 0.000) 1.642 6.457 ( 2.281 -2.268 0.000) 3.217 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.000 13.148 0.000) 13.148 0.723 ( 0.000 18.650 0.000) 18.650 1.017 ( 0.000 25.787 0.000) 25.787 1.559 ( -0.000 -1.604 0.000) 1.604 1.602 ( 0.000 3.286 0.000) 3.286 1.772 ( -0.000 -1.270 0.000) 1.270 2.222 ( 0.000 8.380 0.000) 8.380 2.509 ( -0.000 -5.396 0.000) 5.396 2.723 ( -0.000 -3.136 0.000) 3.136 3.081 ( -0.000 -1.084 0.000) 1.084 3.096 ( -0.000 -9.217 0.000) 9.217 3.209 ( 0.000 10.611 0.000) 10.611 3.231 ( -0.000 -0.524 0.000) 0.524 3.410 ( -0.000 -5.403 0.000) 5.403 3.631 ( -0.000 -2.526 0.000) 2.526 4.054 ( 0.000 8.111 0.000) 8.111 4.374 ( 0.000 8.690 0.000) 8.690 4.548 ( -0.000 -5.975 0.000) 5.975 4.812 ( -0.000 -4.267 0.000) 4.267 4.909 ( 0.000 2.484 0.000) 2.484 4.969 ( -0.000 -1.101 0.000) 1.101 5.243 ( 0.000 4.784 0.000) 4.784 5.711 ( -0.000 -4.427 0.000) 4.427 6.507 ( -0.000 -1.541 0.000) 1.541 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 10.720 -0.000 0.000) 10.720 0.762 ( 10.105 -0.000 0.000) 10.105 1.386 ( 9.538 -0.000 0.000) 9.538 1.602 ( 0.108 -0.000 0.000) 0.108 1.610 ( 2.043 -0.000 0.000) 2.043 1.901 ( -11.440 0.000 0.000) 11.440 2.300 ( 16.103 -0.000 0.000) 16.103 2.445 ( -4.848 0.000 0.000) 4.848 2.718 ( 0.768 -0.000 0.000) 0.768 2.742 ( -6.943 0.000 0.000) 6.943 3.044 ( -6.688 0.000 0.000) 6.688 3.199 ( 2.893 -0.000 0.000) 2.893 3.333 ( 3.993 -0.000 0.000) 3.993 3.599 ( 7.472 -0.000 0.000) 7.472 3.697 ( 3.792 -0.000 0.000) 3.792 3.908 ( 0.615 -0.000 0.000) 0.615 4.193 ( 3.294 -0.000 0.000) 3.294 4.459 ( -4.029 0.000 0.000) 4.029 4.623 ( -1.146 0.000 0.000) 1.146 4.904 ( 1.483 -0.000 0.000) 1.483 5.060 ( -8.219 0.000 0.000) 8.219 5.528 ( 3.603 -0.000 0.000) 3.603 6.114 ( 3.706 -0.000 0.000) 3.706 6.250 ( -2.725 0.000 0.000) 2.725 ======================= Grid point 20 (14/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 6.572 -5.751 0.000) 8.733 0.962 ( 7.388 -12.009 0.000) 14.100 1.451 ( 2.054 3.237 0.000) 3.833 1.592 ( -0.021 1.196 0.000) 1.197 1.656 ( 2.106 -2.047 0.000) 2.937 1.755 ( -11.874 -3.541 0.000) 12.391 2.359 ( -3.632 2.531 0.000) 4.427 2.492 ( 10.812 0.693 0.000) 10.834 2.683 ( -7.257 -4.014 0.000) 8.293 2.704 ( -0.895 1.778 0.000) 1.991 2.981 ( -3.004 -1.812 0.000) 3.508 3.236 ( 0.644 -1.040 0.000) 1.223 3.348 ( 6.310 5.099 0.000) 8.113 3.655 ( 6.130 3.768 0.000) 7.196 3.813 ( 2.134 -5.969 0.000) 6.339 3.969 ( 0.599 -5.558 0.000) 5.590 4.241 ( 3.613 0.022 0.000) 3.613 4.431 ( 0.162 -0.203 0.000) 0.260 4.587 ( -0.745 2.577 0.000) 2.683 4.929 ( 1.026 -0.788 0.000) 1.293 4.930 ( -6.472 2.463 0.000) 6.925 5.562 ( 0.432 -0.455 0.000) 0.627 6.087 ( 1.387 6.960 0.000) 7.097 6.236 ( -1.946 -2.202 0.000) 2.939 ======================= Grid point 21 (15/105) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 2.763 -4.906 0.000) 5.630 1.251 ( 4.327 -12.032 0.000) 12.787 1.317 ( -8.221 6.015 0.000) 10.186 1.566 ( -0.118 1.714 0.000) 1.718 1.721 ( -5.011 -4.935 0.000) 7.033 1.723 ( 1.351 -2.683 0.000) 3.003 2.293 ( -0.710 1.332 0.000) 1.509 2.547 ( 4.073 4.438 0.000) 6.024 2.663 ( -2.315 -0.495 0.000) 2.367 2.663 ( -6.545 -5.233 0.000) 8.380 3.023 ( 1.769 -3.172 0.000) 3.632 3.241 ( -0.607 0.785 0.000) 0.992 3.349 ( 4.744 4.514 0.000) 6.548 3.661 ( 4.163 4.215 0.000) 5.924 3.892 ( 1.411 -0.227 0.000) 1.429 4.078 ( 0.277 -6.906 0.000) 6.912 4.289 ( 1.938 -1.448 0.000) 2.419 4.473 ( 2.976 -1.987 0.000) 3.578 4.522 ( -0.354 4.492 0.000) 4.506 4.839 ( -3.285 -0.244 0.000) 3.294 4.952 ( 0.483 -0.737 0.000) 0.881 5.549 ( -2.165 0.612 0.000) 2.250 5.953 ( 0.502 10.122 0.000) 10.134 6.271 ( -0.133 -3.724 0.000) 3.726 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -8.342 8.845 0.000) 12.158 1.157 ( 0.420 -0.596 0.000) 0.729 1.457 ( 1.502 -7.044 0.000) 7.203 1.539 ( -0.110 1.275 0.000) 1.280 1.737 ( -2.183 -2.751 0.000) 3.512 1.756 ( -0.097 0.078 0.000) 0.124 2.302 ( 1.515 -1.437 0.000) 2.089 2.510 ( 1.874 4.283 0.000) 4.675 2.650 ( -1.810 -0.905 0.000) 2.023 2.687 ( -3.919 -6.978 0.000) 8.003 3.105 ( 2.079 -3.665 0.000) 4.214 3.192 ( -0.469 3.734 0.000) 3.763 3.322 ( 0.544 3.478 0.000) 3.520 3.624 ( 1.836 5.650 0.000) 5.941 3.851 ( 1.033 6.971 0.000) 7.047 4.197 ( 0.141 -7.440 0.000) 7.441 4.357 ( 0.721 -5.046 0.000) 5.098 4.432 ( -0.240 6.142 0.000) 6.147 4.566 ( 2.710 -4.148 0.000) 4.955 4.846 ( -0.525 -2.976 0.000) 3.022 4.965 ( 0.144 -0.225 0.000) 0.267 5.484 ( -2.852 2.823 0.000) 4.013 5.802 ( 0.653 8.851 0.000) 8.875 6.345 ( 0.852 -4.370 0.000) 4.452 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.000 11.050 0.000) 11.050 1.120 ( 0.000 5.415 0.000) 5.415 1.502 ( 0.000 3.064 0.000) 3.064 1.527 ( 0.000 0.088 0.000) 0.088 1.724 ( 0.000 3.230 0.000) 3.230 1.751 ( -0.000 -0.954 0.000) 0.954 2.358 ( -0.000 -3.569 0.000) 3.569 2.452 ( 0.000 4.953 0.000) 4.953 2.647 ( -0.000 -0.785 0.000) 0.785 2.790 ( -0.000 -8.859 0.000) 8.859 3.125 ( 0.000 4.058 0.000) 4.058 3.204 ( -0.000 -6.109 0.000) 6.109 3.263 ( 0.000 2.696 0.000) 2.696 3.525 ( 0.000 8.022 0.000) 8.022 3.730 ( 0.000 7.458 0.000) 7.458 4.318 ( 0.000 7.554 0.000) 7.554 4.322 ( -0.000 -7.637 0.000) 7.637 4.449 ( -0.000 -4.051 0.000) 4.051 4.659 ( -0.000 -4.806 0.000) 4.806 4.896 ( -0.000 -3.120 0.000) 3.120 4.962 ( 0.000 0.643 0.000) 0.643 5.402 ( 0.000 4.246 0.000) 4.246 5.693 ( 0.000 4.864 0.000) 4.864 6.420 ( -0.000 -3.820 0.000) 3.820 ======================= Grid point 28 (18/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 6.153 -0.000 0.000) 6.153 0.970 ( 5.151 -0.000 0.000) 5.151 1.528 ( -13.600 0.000 0.000) 13.600 1.529 ( 2.413 -0.000 0.000) 2.413 1.602 ( -0.114 0.000 0.000) 0.114 1.667 ( 1.962 -0.000 0.000) 1.962 2.330 ( -3.303 0.000 0.000) 3.303 2.558 ( -5.823 0.000 0.000) 5.823 2.583 ( 1.570 -0.000 0.000) 1.570 2.716 ( -0.769 0.000 0.000) 0.769 2.955 ( 2.650 -0.000 0.000) 2.650 3.234 ( 0.072 -0.000 0.000) 0.072 3.479 ( 5.514 -0.000 0.000) 5.514 3.768 ( 4.518 -0.000 0.000) 4.518 3.779 ( 1.346 -0.000 0.000) 1.346 3.922 ( 0.371 -0.000 0.000) 0.371 4.322 ( 6.342 -0.000 0.000) 6.342 4.439 ( 1.460 -0.000 0.000) 1.460 4.599 ( -0.554 0.000 0.000) 0.554 4.859 ( -6.407 0.000 0.000) 6.407 4.936 ( 0.815 -0.000 0.000) 0.815 5.550 ( -1.372 0.000 0.000) 1.372 6.146 ( -0.754 0.000 0.000) 0.754 6.197 ( -0.995 0.000 0.000) 0.995 ======================= Grid point 29 (19/105) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 2.208 -3.479 0.000) 4.121 1.109 ( 3.065 -9.906 0.000) 10.369 1.315 ( -7.432 5.771 0.000) 9.409 1.590 ( -0.091 1.195 0.000) 1.199 1.599 ( -0.679 -4.634 0.000) 4.683 1.704 ( 1.117 -1.658 0.000) 1.999 2.293 ( -1.047 0.142 0.000) 1.056 2.519 ( -3.847 -3.033 0.000) 4.899 2.583 ( -1.519 -1.242 0.000) 1.962 2.673 ( -0.380 3.501 0.000) 3.522 3.022 ( 3.273 -1.600 0.000) 3.643 3.233 ( -0.501 0.030 0.000) 0.502 3.493 ( 3.161 5.007 0.000) 5.921 3.772 ( 2.206 3.930 0.000) 4.507 3.841 ( 0.165 -5.293 0.000) 5.295 3.981 ( 0.283 -5.408 0.000) 5.415 4.373 ( 4.666 3.810 0.000) 6.024 4.474 ( 1.471 -1.527 0.000) 2.120 4.574 ( -0.217 2.345 0.000) 2.355 4.784 ( -3.675 -0.572 0.000) 3.719 4.948 ( 0.355 -0.457 0.000) 0.579 5.528 ( -1.614 0.153 0.000) 1.621 6.083 ( -0.762 5.885 0.000) 5.934 6.212 ( -0.160 -2.822 0.000) 2.826 ======================= Grid point 30 (20/105) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -0.000 -3.347 0.000) 3.347 1.149 ( 0.000 7.902 0.000) 7.902 1.314 ( -0.000 -11.551 0.000) 11.551 1.564 ( 0.000 1.732 0.000) 1.732 1.664 ( -0.000 -4.199 0.000) 4.199 1.741 ( -0.000 -1.749 0.000) 1.749 2.296 ( -0.000 -0.705 0.000) 0.705 2.556 ( -0.000 -5.207 0.000) 5.207 2.584 ( 0.000 2.085 0.000) 2.085 2.621 ( 0.000 0.377 0.000) 0.377 3.074 ( -0.000 -2.097 0.000) 2.097 3.218 ( 0.000 1.126 0.000) 1.126 3.421 ( 0.000 6.105 0.000) 6.105 3.719 ( 0.000 4.481 0.000) 4.481 3.911 ( -0.000 -1.446 0.000) 1.446 4.082 ( -0.000 -6.717 0.000) 6.717 4.334 ( 0.000 2.492 0.000) 2.492 4.517 ( 0.000 4.453 0.000) 4.453 4.524 ( -0.000 -3.182 0.000) 3.182 4.793 ( -0.000 -2.760 0.000) 2.760 4.959 ( -0.000 -0.546 0.000) 0.546 5.502 ( 0.000 1.564 0.000) 1.564 5.954 ( 0.000 8.959 0.000) 8.959 6.275 ( -0.000 -4.569 0.000) 4.569 ======================= Grid point 38 (21/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 0.000 -0.000 0.000) 0.000 1.044 ( 0.000 -0.000 0.000) 0.000 1.307 ( 0.000 -0.000 0.000) 0.000 1.558 ( 0.000 -0.000 0.000) 0.000 1.599 ( 0.000 -0.000 0.000) 0.000 1.699 ( 0.000 -0.000 0.000) 0.000 2.282 ( 0.000 -0.000 0.000) 0.000 2.469 ( 0.000 -0.000 0.000) 0.000 2.556 ( 0.000 -0.000 0.000) 0.000 2.701 ( 0.000 -0.000 0.000) 0.000 3.035 ( 0.000 -0.000 0.000) 0.000 3.231 ( -0.000 0.000 0.000) 0.000 3.565 ( 0.000 -0.000 0.000) 0.000 3.786 ( 0.000 -0.000 0.000) 0.000 3.831 ( 0.000 -0.000 0.000) 0.000 3.927 ( 0.000 -0.000 0.000) 0.000 4.454 ( 0.000 -0.000 0.000) 0.000 4.471 ( 0.000 -0.000 0.000) 0.000 4.592 ( 0.000 -0.000 0.000) 0.000 4.744 ( 0.000 -0.000 0.000) 0.000 4.947 ( 0.000 -0.000 0.000) 0.000 5.517 ( -0.000 0.000 0.000) 0.000 6.124 ( 0.000 -0.000 0.000) 0.000 6.186 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 67 (22/105) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 0.000 0.000 14.932) 14.932 0.401 ( 0.000 0.000 20.442) 20.442 0.689 ( 0.000 0.000 34.618) 34.618 1.564 ( 0.000 0.000 -2.853) 2.853 1.598 ( 0.000 0.000 4.599) 4.599 1.838 ( 0.000 0.000 1.004) 1.004 2.036 ( 0.000 0.000 0.321) 0.321 2.661 ( 0.000 0.000 1.115) 1.115 2.749 ( 0.000 0.000 -3.150) 3.150 3.070 ( 0.000 0.000 0.282) 0.282 3.212 ( 0.000 0.000 -3.329) 3.329 3.247 ( 0.000 0.000 2.832) 2.832 3.297 ( 0.000 0.000 -0.518) 0.518 3.314 ( 0.000 0.000 2.734) 2.734 3.424 ( 0.000 0.000 -7.703) 7.703 3.876 ( 0.000 0.000 -1.003) 1.003 4.117 ( 0.000 0.000 3.952) 3.952 4.619 ( 0.000 0.000 -4.990) 4.990 4.924 ( 0.000 0.000 2.421) 2.421 5.000 ( 0.000 0.000 2.523) 2.523 5.171 ( 0.000 0.000 1.211) 1.211 5.204 ( 0.000 0.000 -3.143) 3.143 5.838 ( 0.000 0.000 2.589) 2.589 6.330 ( 0.000 0.000 -1.912) 1.912 ======================= Grid point 68 (23/105) ======================= q-point: ( 0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 6.160 -9.994 11.977) 16.771 0.563 ( 20.299 -6.138 7.525) 22.502 0.917 ( 5.590 -16.723 23.377) 29.281 1.560 ( 0.280 0.716 -2.397) 2.517 1.611 ( 0.477 -1.342 4.196) 4.431 1.839 ( 3.478 2.146 1.456) 4.339 2.106 ( 1.660 -5.990 -0.288) 6.222 2.626 ( -3.205 2.506 2.791) 4.934 2.725 ( -0.912 1.226 -2.704) 3.106 2.997 ( -0.240 6.759 2.118) 7.087 3.087 ( -0.633 1.861 -2.329) 3.048 3.225 ( -2.161 0.662 -0.170) 2.267 3.291 ( 2.819 1.452 0.032) 3.172 3.362 ( -5.388 -2.693 -0.920) 6.093 3.581 ( 4.520 -6.387 -6.609) 10.242 3.923 ( 0.833 -4.797 -2.230) 5.355 4.176 ( -0.191 -6.342 2.218) 6.722 4.594 ( -2.116 1.507 -4.056) 4.816 4.835 ( -6.885 1.914 2.892) 7.709 4.901 ( -8.191 -0.163 2.042) 8.443 5.225 ( 8.942 7.632 3.615) 12.299 5.264 ( 8.546 -1.145 0.797) 8.659 5.799 ( 0.964 3.646 1.171) 3.949 6.373 ( -2.285 -4.180 -4.717) 6.704 ======================= Grid point 69 (24/105) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 5.977 -14.499 2.620) 15.900 0.920 ( 16.079 -6.064 4.483) 17.760 1.238 ( 5.269 -11.333 10.272) 16.177 1.549 ( 0.295 1.063 -1.402) 1.784 1.653 ( 0.926 -2.482 2.442) 3.603 1.877 ( 6.569 1.683 2.050) 7.084 2.229 ( 0.162 -6.233 -1.037) 6.321 2.515 ( -3.904 3.957 5.482) 7.807 2.708 ( 0.366 -0.312 -0.315) 0.575 2.934 ( -1.661 0.877 -4.004) 4.423 3.047 ( -1.585 1.777 -1.327) 2.726 3.146 ( 0.879 5.596 -1.383) 5.831 3.320 ( -2.549 -2.492 -0.632) 3.620 3.379 ( 2.179 -3.731 2.926) 5.219 3.675 ( 3.791 0.544 -4.355) 5.799 4.028 ( 0.718 -6.264 -3.616) 7.269 4.268 ( -1.410 -5.085 -2.279) 5.748 4.531 ( -2.972 1.005 -1.098) 3.324 4.712 ( -6.242 2.487 4.576) 8.129 4.829 ( -3.805 -0.701 -2.781) 4.765 5.189 ( 3.345 5.948 8.767) 11.110 5.411 ( 7.524 -2.568 0.905) 8.001 5.753 ( 2.654 5.503 -0.760) 6.156 6.373 ( -3.777 -1.305 -4.191) 5.791 ======================= Grid point 70 (25/105) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 3.967 -10.947 1.826) 11.786 1.174 ( 8.841 -3.687 3.247) 10.114 1.402 ( 1.914 -3.551 0.006) 4.034 1.536 ( 0.123 0.796 -0.579) 0.992 1.706 ( 0.817 -2.090 -0.604) 2.324 1.937 ( 5.689 2.250 1.715) 6.354 2.285 ( -2.376 -2.826 -0.694) 3.756 2.412 ( -2.604 2.914 6.791) 7.835 2.758 ( 1.776 -3.110 2.734) 4.506 2.897 ( -1.677 0.794 -3.688) 4.128 2.991 ( -1.764 1.577 0.477) 2.414 3.103 ( 1.814 2.204 -5.551) 6.242 3.355 ( 1.239 -2.821 1.367) 3.371 3.460 ( -0.495 -3.493 2.321) 4.223 3.692 ( 3.147 2.577 -2.936) 5.017 4.130 ( 0.005 -5.200 -6.332) 8.193 4.296 ( 0.094 -0.279 -5.131) 5.139 4.489 ( -3.087 -0.514 -0.072) 3.131 4.594 ( -3.750 3.014 6.795) 8.326 4.803 ( -2.040 -0.839 -4.105) 4.660 5.146 ( 0.838 2.532 9.800) 10.157 5.535 ( 4.542 -2.062 1.337) 5.164 5.694 ( 1.625 4.855 -0.333) 5.131 6.331 ( -2.999 0.134 -3.878) 4.904 ======================= Grid point 71 (26/105) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 0.000 -0.000 7.850) 7.850 1.264 ( -0.000 0.000 -0.325) 0.325 1.437 ( 0.000 -0.000 -5.907) 5.907 1.529 ( 0.000 -0.000 -0.338) 0.338 1.730 ( 0.000 -0.000 -2.568) 2.568 1.955 ( 0.000 -0.000 1.731) 1.731 2.285 ( -0.000 -0.000 -0.054) 0.054 2.366 ( 0.000 0.000 7.438) 7.438 2.805 ( 0.000 -0.000 3.443) 3.443 2.876 ( 0.000 0.000 -3.174) 3.174 2.965 ( 0.000 -0.000 0.831) 0.831 3.102 ( 0.000 -0.000 -6.906) 6.906 3.406 ( 0.000 0.000 3.996) 3.996 3.473 ( 0.000 -0.000 0.001) 0.001 3.692 ( 0.000 -0.000 -2.316) 2.316 4.177 ( 0.000 -0.000 -8.980) 8.980 4.299 ( 0.000 0.000 -4.043) 4.043 4.467 ( -0.000 -0.000 -1.220) 1.220 4.538 ( 0.000 0.000 7.960) 7.960 4.797 ( 0.000 -0.000 -3.416) 3.416 5.132 ( 0.000 -0.000 9.737) 9.737 5.587 ( 0.000 0.000 1.473) 1.473 5.660 ( 0.000 -0.000 0.283) 0.283 6.306 ( 0.000 -0.000 -3.959) 3.959 ======================= Grid point 77 (27/105) ======================= q-point: ( 0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 9.244 -0.000 14.514) 17.207 0.736 ( 11.130 -0.000 19.745) 22.666 0.964 ( 20.732 -0.000 10.542) 23.258 1.571 ( 0.403 -0.000 -2.543) 2.574 1.610 ( 0.951 -0.000 4.295) 4.399 1.945 ( 8.544 -0.000 1.288) 8.640 2.066 ( 0.070 -0.000 0.508) 0.512 2.597 ( -3.876 0.000 1.710) 4.237 2.712 ( -1.453 0.000 -1.134) 1.843 3.026 ( -10.236 0.000 4.668) 11.250 3.102 ( 2.083 -0.000 -1.326) 2.470 3.183 ( -2.588 0.000 -1.739) 3.118 3.270 ( 1.790 -0.000 1.819) 2.552 3.412 ( 6.138 -0.000 2.097) 6.486 3.542 ( 2.689 -0.000 -7.665) 8.123 3.870 ( -0.974 0.000 -1.404) 1.709 4.167 ( 3.790 -0.000 3.946) 5.471 4.557 ( -5.105 0.000 -6.153) 7.995 4.753 ( -5.977 0.000 4.717) 7.614 4.811 ( -4.156 0.000 -1.576) 4.445 5.359 ( 8.254 -0.000 0.302) 8.259 5.386 ( -0.548 0.000 4.146) 4.182 5.872 ( 5.495 -0.000 -3.552) 6.543 6.299 ( -2.153 0.000 -2.128) 3.027 ======================= Grid point 78 (28/105) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 9.215 -6.770 7.722) 13.798 0.966 ( 8.339 -9.253 15.664) 20.013 1.244 ( 13.100 -3.111 3.903) 14.019 1.569 ( 0.247 0.801 -2.055) 2.219 1.637 ( 1.381 -1.361 3.306) 3.833 2.002 ( 2.276 2.282 2.173) 3.888 2.154 ( 6.004 -4.824 0.016) 7.702 2.516 ( -4.210 2.723 3.683) 6.221 2.701 ( 0.298 0.280 -0.407) 0.577 2.897 ( -6.710 -0.043 1.194) 6.816 3.083 ( -0.642 3.056 -1.515) 3.471 3.198 ( -0.051 -3.789 1.038) 3.929 3.250 ( 0.008 3.981 -0.392) 4.000 3.447 ( 5.914 3.153 -1.278) 6.823 3.673 ( 2.979 -6.454 -5.613) 9.057 3.921 ( -0.169 -6.678 -2.383) 7.092 4.227 ( 3.282 -1.089 3.672) 5.044 4.472 ( -5.892 0.394 -4.445) 7.391 4.682 ( -3.168 1.470 4.722) 5.873 4.778 ( -1.855 -0.531 -5.328) 5.667 5.284 ( -3.697 5.133 10.413) 12.184 5.475 ( 5.926 -1.450 0.363) 6.111 5.914 ( 6.029 5.418 -5.292) 9.681 6.287 ( -3.448 -2.233 -2.953) 5.059 ======================= Grid point 79 (29/105) ======================= q-point: ( 0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 6.705 -10.138 2.227) 12.356 1.198 ( 5.559 -6.568 8.618) 12.178 1.388 ( 3.021 -0.944 1.367) 3.447 1.554 ( 0.062 1.124 -1.268) 1.695 1.685 ( 1.233 -2.015 0.865) 2.516 1.966 ( -5.675 -1.011 2.865) 6.437 2.300 ( 8.335 0.784 -1.208) 8.459 2.426 ( -1.765 2.366 6.278) 6.938 2.709 ( -0.307 -1.313 1.145) 1.769 2.838 ( -5.367 -2.454 -1.353) 6.054 3.027 ( -0.306 2.066 -0.848) 2.254 3.189 ( 1.955 4.466 -2.219) 5.357 3.272 ( -0.038 -4.642 1.873) 5.005 3.485 ( 4.765 1.478 -2.086) 5.408 3.772 ( 3.349 -0.254 -4.599) 5.695 4.041 ( 0.613 -6.686 -3.776) 7.703 4.290 ( 2.072 -1.948 -0.273) 2.857 4.402 ( -4.221 -0.708 -1.386) 4.498 4.614 ( -1.666 2.756 4.954) 5.909 4.769 ( -0.824 -0.745 -5.530) 5.640 5.169 ( -3.339 2.674 11.146) 11.939 5.559 ( 2.770 -1.254 0.864) 3.161 5.860 ( 3.786 8.929 -3.494) 10.309 6.275 ( -2.756 -1.873 -3.411) 4.769 ======================= Grid point 80 (30/105) ======================= q-point: ( 0.50 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 2.757 -5.201 4.770) 7.576 1.291 ( -0.155 2.299 2.591) 3.467 1.390 ( -2.749 -2.579 -2.679) 4.624 1.539 ( 0.089 0.877 -0.401) 0.969 1.724 ( 0.444 -1.039 -1.942) 2.246 1.894 ( -6.528 -0.977 2.539) 7.072 2.351 ( 3.242 0.779 3.905) 5.135 2.395 ( 3.112 3.303 2.772) 5.317 2.725 ( -2.932 -2.710 1.523) 4.273 2.826 ( -3.808 -3.935 -0.776) 5.530 3.023 ( 3.052 1.138 -1.088) 3.434 3.146 ( 1.188 3.987 -3.853) 5.671 3.329 ( -2.022 -3.434 2.264) 4.584 3.521 ( 3.927 1.425 -1.486) 4.434 3.773 ( 2.470 4.915 -2.758) 6.153 4.142 ( 0.964 -4.499 -5.726) 7.346 4.326 ( 1.344 1.294 -5.659) 5.959 4.397 ( -1.854 -4.167 1.691) 4.864 4.563 ( 0.470 1.261 4.903) 5.084 4.790 ( 1.132 -1.610 -2.843) 3.458 5.105 ( -3.029 0.113 9.136) 9.626 5.579 ( -1.324 0.331 1.460) 1.999 5.756 ( 2.200 7.966 -0.922) 8.316 6.288 ( 0.069 -2.252 -3.687) 4.321 ======================= Grid point 81 (31/105) ======================= q-point: (-0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -11.003 6.505 2.498) 13.024 1.211 ( -0.968 5.905 6.783) 9.045 1.416 ( -0.013 -0.322 -5.831) 5.840 1.529 ( -0.114 0.195 -0.136) 0.264 1.724 ( -0.294 1.050 -1.750) 2.062 1.834 ( -4.589 -1.056 2.156) 5.179 2.383 ( 3.365 3.401 -1.176) 4.927 2.408 ( 2.768 -2.073 7.512) 8.270 2.704 ( -4.868 -1.260 1.174) 5.164 2.868 ( -1.333 -5.676 0.672) 5.869 3.048 ( 5.087 3.229 -0.802) 6.078 3.095 ( -0.372 2.442 -5.709) 6.220 3.320 ( -4.065 -1.400 0.533) 4.332 3.538 ( 2.209 2.368 1.829) 3.719 3.696 ( 0.197 5.925 -2.697) 6.513 4.205 ( 2.048 1.276 -7.729) 8.097 4.297 ( -0.129 0.527 -4.548) 4.580 4.461 ( -0.181 -4.419 2.217) 4.947 4.617 ( 4.421 -3.065 3.545) 6.443 4.839 ( 2.667 -0.795 -1.924) 3.384 5.072 ( -3.796 -1.572 6.996) 8.113 5.510 ( -4.556 2.801 1.805) 5.644 5.688 ( 1.478 3.321 1.186) 3.824 6.346 ( 2.221 -2.513 -3.735) 5.020 ======================= Grid point 82 (32/105) ======================= q-point: (-0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -12.428 9.235 5.073) 16.293 1.022 ( -1.782 14.175 2.272) 14.466 1.360 ( -0.744 7.005 2.381) 7.435 1.531 ( -0.157 -0.634 -0.604) 0.889 1.688 ( -0.350 2.653 0.913) 2.827 1.797 ( -2.773 -0.528 1.936) 3.422 2.331 ( 0.112 6.153 -2.023) 6.478 2.502 ( 3.327 -3.605 7.922) 9.317 2.661 ( -3.503 -1.803 -0.484) 3.970 2.965 ( 2.078 -4.677 -0.294) 5.126 3.048 ( 0.828 1.855 -3.506) 4.052 3.063 ( -0.058 0.671 -4.460) 4.511 3.316 ( -0.934 -3.625 -0.001) 3.744 3.481 ( 0.357 6.805 3.539) 7.678 3.623 ( -1.558 1.485 -2.785) 3.520 4.128 ( -0.289 7.024 -5.982) 9.230 4.348 ( 2.914 -1.020 -5.871) 6.633 4.516 ( 0.085 -2.460 2.928) 3.826 4.738 ( 3.611 -4.068 2.522) 5.995 4.894 ( 4.868 -0.305 -0.515) 4.905 5.045 ( -5.663 -2.788 5.220) 8.191 5.383 ( -4.650 4.615 1.894) 6.820 5.684 ( 0.317 -1.170 2.228) 2.536 6.412 ( 2.065 -1.537 -4.176) 4.906 ======================= Grid point 83 (33/105) ======================= q-point: (-0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 0.000 11.043 8.485) 13.926 0.739 ( 0.000 17.845 3.395) 18.165 1.166 ( 0.000 15.541 13.327) 20.472 1.544 ( -0.000 -0.961 -1.591) 1.859 1.640 ( 0.000 2.597 3.205) 4.125 1.788 ( -0.000 -1.138 1.690) 2.037 2.209 ( 0.000 7.766 -1.251) 7.866 2.593 ( -0.000 -4.184 8.006) 9.034 2.683 ( -0.000 -3.380 -3.455) 4.833 2.973 ( 0.000 2.564 -7.540) 7.964 3.069 ( -0.000 -0.812 -2.460) 2.590 3.120 ( -0.000 -8.473 1.616) 8.625 3.360 ( 0.000 7.359 1.874) 7.594 3.391 ( -0.000 -3.906 -1.642) 4.237 3.594 ( 0.000 0.802 -2.705) 2.821 4.008 ( 0.000 6.838 -4.392) 8.127 4.321 ( 0.000 7.382 -3.776) 8.292 4.566 ( -0.000 -3.415 0.095) 3.416 4.836 ( -0.000 -4.313 2.389) 4.930 4.993 ( -0.000 -1.199 2.251) 2.550 5.004 ( -0.000 -4.007 5.124) 6.504 5.261 ( 0.000 5.029 1.692) 5.307 5.728 ( -0.000 -3.831 2.341) 4.490 6.435 ( 0.000 0.925 -5.475) 5.553 ======================= Grid point 86 (34/105) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 9.163 -0.000 9.213) 12.994 0.982 ( 7.705 -0.000 19.221) 20.708 1.384 ( 8.779 -0.000 0.203) 8.781 1.577 ( -0.173 0.000 -2.391) 2.397 1.648 ( 1.740 -0.000 3.453) 3.867 1.930 ( -9.905 0.000 2.850) 10.307 2.302 ( 15.061 -0.000 0.299) 15.064 2.481 ( -4.218 0.000 3.335) 5.378 2.720 ( 1.170 -0.000 0.242) 1.194 2.785 ( -7.662 0.000 3.063) 8.251 3.060 ( -5.893 0.000 1.440) 6.066 3.171 ( 2.522 -0.000 -2.900) 3.843 3.338 ( 3.276 -0.000 0.596) 3.330 3.600 ( 1.810 -0.000 -8.968) 9.149 3.605 ( 7.426 -0.000 0.814) 7.471 3.870 ( 1.640 -0.000 -2.573) 3.051 4.273 ( 3.486 -0.000 5.722) 6.700 4.408 ( -3.711 0.000 -4.849) 6.106 4.660 ( -1.932 0.000 3.308) 3.831 4.759 ( -0.627 0.000 -7.175) 7.203 5.249 ( -6.474 0.000 11.540) 13.232 5.529 ( 3.641 -0.000 0.058) 3.642 6.037 ( 4.376 -0.000 -6.756) 8.049 6.226 ( -2.795 0.000 -2.453) 3.719 ======================= Grid point 87 (35/105) ======================= q-point: ( 0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 7.445 -4.646 5.569) 10.393 1.144 ( 4.923 -7.023 14.897) 17.190 1.446 ( 2.046 2.873 -0.290) 3.539 1.566 ( -0.485 0.333 -2.162) 2.241 1.679 ( 1.336 -0.845 2.159) 2.676 1.808 ( -9.898 -3.124 4.758) 11.418 2.406 ( -1.943 2.201 4.004) 4.965 2.477 ( 7.890 0.271 -0.618) 7.919 2.709 ( -2.434 0.536 1.090) 2.721 2.719 ( -3.472 -1.232 2.351) 4.371 3.000 ( -2.836 -1.373 1.769) 3.613 3.204 ( 0.414 -0.624 -3.221) 3.307 3.347 ( 5.006 4.117 -0.103) 6.482 3.585 ( 3.428 2.647 -7.037) 8.263 3.768 ( 4.169 -5.077 -2.392) 6.991 3.949 ( 2.110 -5.288 -2.429) 6.190 4.312 ( 2.841 0.579 5.242) 5.991 4.374 ( -0.652 0.380 -4.971) 5.028 4.627 ( -1.391 1.395 2.823) 3.443 4.755 ( -0.189 -0.301 -6.350) 6.360 5.148 ( -4.927 1.825 11.204) 12.375 5.566 ( 0.582 -0.751 0.450) 1.051 6.028 ( 1.778 5.904 -5.562) 8.304 6.209 ( -1.881 -1.913 -2.759) 3.848 ======================= Grid point 88 (36/105) ======================= q-point: ( 0.50 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 4.286 -6.267 4.126) 8.641 1.301 ( 2.222 -5.875 6.717) 9.196 1.329 ( -6.510 6.328 1.420) 9.189 1.556 ( 0.053 0.963 -0.935) 1.343 1.708 ( 0.047 -1.834 0.035) 1.835 1.774 ( -4.454 -3.317 3.484) 6.556 2.369 ( 0.025 0.003 7.038) 7.038 2.513 ( 2.034 3.044 -2.419) 4.388 2.664 ( -2.590 0.109 0.526) 2.645 2.709 ( -3.198 -3.299 3.377) 5.702 3.032 ( 1.659 -2.469 0.592) 3.033 3.196 ( -1.008 1.095 -4.281) 4.533 3.347 ( 3.551 3.809 -0.113) 5.208 3.598 ( 2.931 1.449 -5.392) 6.306 3.857 ( 2.733 0.474 -2.861) 3.985 4.068 ( 1.375 -6.157 -2.284) 6.710 4.335 ( 1.193 -0.379 3.668) 3.876 4.374 ( 1.141 0.808 -6.686) 6.830 4.584 ( -0.399 1.407 2.812) 3.169 4.778 ( 1.148 -1.935 -2.266) 3.193 5.070 ( -3.291 0.962 8.460) 9.128 5.561 ( -1.974 0.269 1.224) 2.339 5.920 ( 0.738 8.561 -3.179) 9.162 6.240 ( 0.000 -3.454 -3.098) 4.640 ======================= Grid point 89 (37/105) ======================= q-point: (-0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -7.109 8.459 3.600) 11.621 1.249 ( 0.543 -0.921 8.627) 8.693 1.399 ( 1.318 -3.062 -4.442) 5.554 1.538 ( -0.103 1.001 -0.185) 1.024 1.732 ( 0.292 -0.258 -1.408) 1.461 1.765 ( -2.561 -1.764 1.971) 3.682 2.405 ( 1.897 -2.412 9.110) 9.613 2.471 ( 0.652 3.506 -2.804) 4.537 2.637 ( -2.662 -0.475 -0.902) 2.850 2.746 ( -1.476 -5.525 4.566) 7.318 3.098 ( 2.365 -1.445 -2.798) 3.938 3.152 ( -1.107 1.154 -2.465) 2.938 3.301 ( -0.040 5.139 -0.648) 5.179 3.603 ( 1.558 2.127 -2.223) 3.449 3.819 ( 0.894 6.718 -3.262) 7.521 4.187 ( 1.733 -5.917 -2.112) 6.518 4.339 ( -0.277 4.173 -7.715) 8.776 4.381 ( 0.045 -4.221 2.106) 4.717 4.606 ( 1.675 -2.845 2.929) 4.413 4.842 ( 2.095 -2.914 0.290) 3.601 5.019 ( -2.603 0.593 4.915) 5.593 5.504 ( -2.621 2.554 1.979) 4.160 5.798 ( 0.788 7.254 -0.388) 7.307 6.312 ( 0.942 -4.147 -3.299) 5.382 ======================= Grid point 90 (38/105) ======================= q-point: (-0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.000 10.369 5.249) 11.622 1.195 ( 0.000 7.646 6.474) 10.018 1.423 ( 0.000 1.279 -5.124) 5.281 1.526 ( 0.000 0.222 -0.090) 0.240 1.720 ( 0.000 1.479 -0.999) 1.785 1.771 ( -0.000 -0.840 2.017) 2.185 2.418 ( 0.000 4.142 -2.950) 5.085 2.474 ( -0.000 -3.431 10.621) 11.162 2.612 ( -0.000 -0.018 -2.585) 2.585 2.846 ( -0.000 -7.750 4.247) 8.838 3.086 ( 0.000 2.108 -6.621) 6.948 3.178 ( 0.000 7.996 -2.527) 8.385 3.214 ( -0.000 -5.718 1.088) 5.821 3.567 ( 0.000 3.580 1.621) 3.930 3.699 ( 0.000 7.643 -3.322) 8.334 4.240 ( 0.000 6.673 -7.378) 9.947 4.302 ( -0.000 -5.790 -3.065) 6.551 4.462 ( -0.000 -4.643 1.529) 4.888 4.684 ( -0.000 -4.575 2.325) 5.132 4.916 ( -0.000 -3.289 1.763) 3.731 4.980 ( 0.000 1.084 2.203) 2.455 5.427 ( 0.000 4.225 2.435) 4.876 5.712 ( 0.000 3.879 1.802) 4.277 6.383 ( -0.000 -3.446 -3.608) 4.989 ======================= Grid point 95 (39/105) ======================= q-point: ( 0.38 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 5.555 -0.000 6.719) 8.718 1.146 ( 4.134 -0.000 16.294) 16.810 1.516 ( -6.801 0.000 -0.894) 6.860 1.519 ( 2.369 -0.000 -0.883) 2.528 1.656 ( -5.482 0.000 5.150) 7.521 1.697 ( 1.687 -0.000 2.721) 3.202 2.383 ( -2.723 0.000 5.094) 5.776 2.521 ( -1.614 0.000 -2.222) 2.746 2.651 ( -1.933 0.000 4.893) 5.261 2.728 ( -0.493 0.000 1.208) 1.304 2.970 ( 1.798 -0.000 1.731) 2.496 3.208 ( 0.229 -0.000 -2.788) 2.798 3.446 ( 3.918 -0.000 -2.627) 4.718 3.626 ( 0.016 -0.000 -11.590) 11.590 3.793 ( 5.819 -0.000 2.206) 6.223 3.944 ( 2.697 -0.000 -1.031) 2.888 4.368 ( 3.814 -0.000 4.056) 5.568 4.379 ( 0.762 -0.000 -5.849) 5.898 4.623 ( -0.930 0.000 2.001) 2.207 4.748 ( -0.441 0.000 -5.425) 5.443 5.099 ( -4.075 0.000 10.546) 11.306 5.554 ( -1.161 0.000 0.440) 1.242 6.084 ( -0.386 0.000 -5.966) 5.979 6.172 ( -0.974 0.000 -2.508) 2.691 ======================= Grid point 96 (40/105) ======================= q-point: ( 0.50 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 3.013 -3.774 5.171) 7.075 1.235 ( 1.793 -4.957 12.928) 13.961 1.349 ( -5.819 5.968 3.199) 8.928 1.563 ( 0.176 -0.733 -1.536) 1.711 1.640 ( -1.445 -2.955 3.264) 4.634 1.725 ( 0.679 -0.930 1.829) 2.161 2.358 ( -0.766 -0.536 6.255) 6.325 2.500 ( -2.303 -1.550 -1.908) 3.369 2.631 ( -2.623 -1.067 4.421) 5.251 2.692 ( 0.046 2.788 1.981) 3.420 3.028 ( 2.813 -1.710 0.767) 3.381 3.199 ( -0.558 1.012 -3.518) 3.703 3.457 ( 2.327 3.555 -3.119) 5.270 3.630 ( 0.403 -0.415 -10.136) 10.152 3.876 ( 2.693 -1.819 1.600) 3.622 4.002 ( 1.146 -3.721 -0.337) 3.908 4.391 ( 2.381 2.542 1.409) 3.758 4.394 ( 1.041 0.165 -6.466) 6.551 4.600 ( -0.545 1.338 1.542) 2.114 4.756 ( 0.116 -1.758 -1.513) 2.322 5.048 ( -2.124 0.881 8.366) 8.676 5.538 ( -1.447 -0.133 0.948) 1.735 6.032 ( -0.584 4.990 -4.922) 7.033 6.186 ( -0.117 -2.649 -2.620) 3.728 ======================= Grid point 97 (41/105) ======================= q-point: (-0.38 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.000 7.910 4.014) 8.870 1.207 ( -0.000 -4.450 6.000) 7.470 1.339 ( -0.000 -5.441 4.733) 7.212 1.556 ( 0.000 1.127 -0.778) 1.369 1.690 ( -0.000 -3.886 2.639) 4.698 1.739 ( -0.000 -0.372 -0.311) 0.485 2.379 ( -0.000 -2.075 7.825) 8.095 2.504 ( 0.000 0.004 -2.700) 2.700 2.614 ( 0.000 0.215 0.264) 0.341 2.677 ( -0.000 -1.501 5.746) 5.939 3.082 ( -0.000 -2.424 0.902) 2.586 3.163 ( 0.000 2.267 -5.537) 5.984 3.401 ( 0.000 5.268 -1.780) 5.561 3.636 ( 0.000 0.548 -6.445) 6.468 3.900 ( 0.000 1.696 -2.094) 2.695 4.094 ( -0.000 -6.313 0.011) 6.313 4.358 ( 0.000 1.643 2.515) 3.004 4.392 ( 0.000 1.814 -8.641) 8.830 4.586 ( -0.000 -0.524 2.423) 2.479 4.803 ( -0.000 -3.277 0.774) 3.367 5.017 ( 0.000 1.053 5.653) 5.750 5.518 ( 0.000 1.202 1.603) 2.004 5.924 ( 0.000 7.439 -2.841) 7.963 6.246 ( -0.000 -4.349 -2.902) 5.228 ======================= Grid point 105 (42/105) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 0.000 -0.000 6.127) 6.127 1.203 ( 0.000 -0.000 15.260) 15.260 1.359 ( 0.000 -0.000 4.663) 4.663 1.547 ( 0.000 -0.000 -0.958) 0.958 1.613 ( 0.000 -0.000 1.788) 1.788 1.724 ( 0.000 -0.000 2.313) 2.313 2.344 ( 0.000 -0.000 5.978) 5.978 2.467 ( 0.000 -0.000 -1.118) 1.118 2.603 ( 0.000 -0.000 5.298) 5.298 2.717 ( 0.000 -0.000 1.600) 1.600 3.037 ( 0.000 -0.000 0.318) 0.318 3.207 ( -0.000 0.000 -2.567) 2.567 3.506 ( 0.000 -0.000 -4.574) 4.574 3.620 ( 0.000 -0.000 -12.068) 12.068 3.881 ( 0.000 -0.000 3.943) 3.943 3.980 ( 0.000 -0.000 0.473) 0.473 4.397 ( 0.000 -0.000 -6.858) 6.858 4.442 ( 0.000 -0.000 -0.151) 0.151 4.610 ( 0.000 -0.000 1.205) 1.205 4.737 ( 0.000 -0.000 -0.689) 0.689 5.040 ( -0.000 0.000 8.435) 8.435 5.525 ( -0.000 0.000 0.814) 0.814 6.067 ( 0.000 -0.000 -5.531) 5.531 6.162 ( 0.000 -0.000 -2.464) 2.464 ======================= Grid point 134 (43/105) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 0.000 13.729) 13.729 0.784 ( 0.000 0.000 18.975) 18.975 1.318 ( 0.000 0.000 29.890) 29.890 1.485 ( 0.000 0.000 -5.159) 5.159 1.698 ( 0.000 0.000 5.057) 5.057 1.867 ( 0.000 0.000 1.950) 1.950 2.041 ( 0.000 0.000 0.045) 0.045 2.683 ( 0.000 0.000 -3.090) 3.090 2.689 ( 0.000 0.000 1.774) 1.774 3.024 ( 0.000 0.000 -5.090) 5.090 3.132 ( 0.000 0.000 -4.777) 4.777 3.234 ( 0.000 0.000 -11.253) 11.253 3.302 ( 0.000 0.000 1.817) 1.817 3.368 ( 0.000 0.000 9.057) 9.057 3.382 ( 0.000 0.000 4.117) 4.117 3.838 ( 0.000 0.000 -2.955) 2.955 4.200 ( 0.000 0.000 3.733) 3.733 4.487 ( 0.000 0.000 -8.413) 8.413 4.985 ( 0.000 0.000 3.637) 3.637 5.058 ( 0.000 0.000 3.106) 3.106 5.137 ( 0.000 0.000 -3.197) 3.197 5.194 ( 0.000 0.000 0.885) 0.885 5.900 ( 0.000 0.000 3.619) 3.619 6.278 ( 0.000 0.000 -3.382) 3.382 ======================= Grid point 135 (44/105) ======================= q-point: ( 0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 14.229 -3.979 9.782) 17.720 0.812 ( 3.133 -1.919 16.539) 16.942 1.391 ( 2.005 -5.519 23.867) 24.578 1.493 ( 0.658 -0.362 -4.345) 4.410 1.699 ( 0.032 -0.013 4.412) 4.412 1.878 ( 3.898 1.481 2.571) 4.899 2.097 ( 1.791 -4.565 -0.707) 4.954 2.651 ( -1.804 1.703 -1.244) 2.775 2.702 ( -0.203 -1.698 1.831) 2.505 3.007 ( -0.180 1.968 -5.773) 6.102 3.068 ( -2.851 7.075 2.557) 8.045 3.184 ( -0.528 0.703 -4.867) 4.946 3.251 ( 0.985 0.342 -0.937) 1.402 3.382 ( -0.532 -0.554 2.608) 2.718 3.513 ( 2.303 -5.868 0.323) 6.312 3.862 ( 0.956 -2.376 -3.889) 4.656 4.211 ( -0.104 -0.900 0.627) 1.101 4.487 ( -2.390 -1.882 -6.863) 7.507 4.900 ( -7.019 2.207 3.422) 8.114 4.945 ( -8.272 -0.177 2.599) 8.672 5.249 ( 11.400 3.036 -0.002) 11.797 5.280 ( 7.010 -2.589 0.912) 7.528 5.852 ( -1.696 3.503 3.775) 5.422 6.289 ( -1.677 -2.006 -4.392) 5.112 ======================= Grid point 136 (45/105) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 4.603 -6.825 8.902) 12.125 1.014 ( 13.963 -4.735 5.469) 15.726 1.483 ( 0.941 -1.853 10.707) 10.907 1.513 ( 1.097 -0.572 -0.000) 1.237 1.700 ( 0.078 -0.038 3.103) 3.104 1.926 ( 6.577 1.895 2.875) 7.423 2.203 ( 1.010 -5.150 -1.631) 5.496 2.587 ( -1.859 2.760 1.161) 3.524 2.754 ( -0.467 -5.205 3.319) 6.191 2.923 ( -1.345 4.174 3.519) 5.623 2.986 ( -1.118 1.491 -4.634) 4.994 3.114 ( 0.613 6.609 -1.898) 6.904 3.308 ( -1.205 -4.904 -0.613) 5.087 3.404 ( 1.255 -2.824 0.392) 3.116 3.598 ( 2.785 -0.908 -2.676) 3.968 3.926 ( 0.690 -3.127 -6.339) 7.102 4.210 ( -0.622 0.287 -3.687) 3.750 4.476 ( -3.931 -1.620 -5.364) 6.845 4.792 ( -4.812 0.896 4.009) 6.327 4.851 ( -5.212 0.086 4.038) 6.594 5.311 ( 7.187 4.558 4.210) 9.495 5.431 ( 7.157 -3.499 1.053) 8.036 5.768 ( -1.570 3.698 2.436) 4.698 6.278 ( -3.323 -0.726 -5.465) 6.437 ======================= Grid point 137 (46/105) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 3.548 -8.593 1.692) 9.450 1.242 ( 8.969 -3.525 3.038) 10.104 1.476 ( -1.070 2.461 4.392) 5.147 1.526 ( 0.644 0.486 0.657) 1.041 1.702 ( 0.059 -0.066 2.181) 2.183 1.977 ( 5.297 2.198 2.470) 6.244 2.268 ( -1.154 -2.900 -1.199) 3.344 2.524 ( -1.131 2.063 4.178) 4.794 2.822 ( -1.822 -3.505 -1.813) 4.346 2.880 ( 1.281 1.492 4.599) 5.002 2.962 ( -2.663 -2.305 -2.132) 4.117 3.020 ( 1.847 6.207 -1.370) 6.620 3.381 ( 2.664 -3.284 0.631) 4.276 3.482 ( -1.819 -5.558 0.122) 5.850 3.626 ( 3.314 2.533 -3.128) 5.214 3.964 ( -0.786 -1.684 -9.592) 9.771 4.207 ( 1.268 0.117 -4.433) 4.612 4.421 ( -4.644 0.745 -6.776) 8.248 4.725 ( -2.676 1.096 6.445) 7.064 4.816 ( -1.814 -1.279 4.258) 4.802 5.315 ( 3.133 3.069 7.639) 8.808 5.568 ( 4.683 -2.764 1.907) 5.763 5.698 ( -0.875 2.628 0.966) 2.934 6.231 ( -3.148 0.505 -6.258) 7.023 ======================= Grid point 138 (47/105) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 0.000 -0.000 -1.997) 1.997 1.368 ( 0.000 -0.000 -0.504) 0.504 1.395 ( -0.000 0.000 6.774) 6.774 1.525 ( 0.000 -0.000 0.165) 0.165 1.703 ( 0.000 -0.000 1.801) 1.801 1.996 ( 0.000 -0.000 2.486) 2.486 2.280 ( -0.000 -0.000 -0.621) 0.621 2.498 ( 0.000 0.000 5.617) 5.617 2.829 ( 0.000 0.000 -1.341) 1.341 2.881 ( 0.000 -0.000 -1.822) 1.822 2.965 ( 0.000 0.000 -0.783) 0.783 2.987 ( -0.000 -0.000 1.068) 1.068 3.449 ( -0.000 -0.000 -2.174) 2.174 3.506 ( 0.000 0.000 5.681) 5.681 3.623 ( 0.000 -0.000 -4.501) 4.501 3.970 ( 0.000 -0.000 -11.212) 11.212 4.225 ( -0.000 0.000 -3.783) 3.783 4.368 ( 0.000 -0.000 -8.332) 8.332 4.695 ( 0.000 0.000 7.870) 7.870 4.818 ( 0.000 -0.000 4.181) 4.181 5.310 ( 0.000 -0.000 8.759) 8.759 5.627 ( 0.000 0.000 2.528) 2.528 5.669 ( 0.000 -0.000 0.593) 0.593 6.200 ( 0.000 -0.000 -6.793) 6.793 ======================= Grid point 144 (48/105) ======================= q-point: ( 0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 5.400 -0.000 16.570) 17.427 0.932 ( 17.382 -0.000 5.805) 18.326 1.384 ( 4.189 -0.000 25.646) 25.985 1.502 ( 0.953 -0.000 -4.419) 4.521 1.701 ( 0.275 -0.000 4.520) 4.528 1.982 ( 8.867 -0.000 2.541) 9.224 2.079 ( 1.108 -0.000 0.698) 1.310 2.629 ( -2.622 0.000 1.174) 2.872 2.693 ( 0.026 -0.000 -0.202) 0.204 3.037 ( 1.095 -0.000 -5.464) 5.573 3.040 ( -7.901 0.000 -2.769) 8.372 3.144 ( -1.035 0.000 -2.172) 2.406 3.337 ( -0.060 0.000 4.515) 4.516 3.383 ( 2.085 -0.000 -6.761) 7.075 3.483 ( 4.987 -0.000 5.630) 7.521 3.837 ( -0.800 0.000 -2.295) 2.431 4.228 ( 2.664 -0.000 1.676) 3.147 4.417 ( -4.784 0.000 -8.347) 9.621 4.816 ( -7.134 0.000 1.582) 7.307 4.843 ( -5.614 0.000 4.405) 7.136 5.367 ( 7.813 -0.000 0.449) 7.826 5.418 ( 8.021 -0.000 0.023) 8.021 5.857 ( -1.591 0.000 1.340) 2.080 6.241 ( -2.548 0.000 -3.822) 4.594 ======================= Grid point 145 (49/105) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 6.412 -0.780 13.050) 14.561 1.157 ( 12.884 -1.632 4.049) 13.603 1.468 ( 2.632 -2.263 16.144) 16.513 1.518 ( 1.038 -0.577 -1.468) 1.888 1.705 ( 0.453 0.211 3.434) 3.470 2.057 ( 2.781 1.571 3.168) 4.499 2.159 ( 6.595 -2.835 0.520) 7.197 2.588 ( -2.353 0.679 3.004) 3.876 2.707 ( 1.189 -0.971 1.219) 1.960 2.911 ( -6.612 1.717 -0.004) 6.831 3.020 ( 0.257 2.911 -5.270) 6.026 3.193 ( -0.781 -6.208 -0.923) 6.324 3.259 ( 1.489 7.840 0.686) 8.010 3.404 ( 1.439 -0.218 -2.376) 2.786 3.602 ( 4.248 -3.584 -0.404) 5.573 3.866 ( -0.560 -4.316 -3.357) 5.497 4.250 ( 2.858 2.295 -1.848) 4.105 4.373 ( -4.745 -2.543 -6.165) 8.185 4.734 ( -4.230 0.265 1.959) 4.669 4.785 ( -3.679 -0.730 4.275) 5.687 5.437 ( 1.528 3.184 5.156) 6.249 5.488 ( 5.481 -1.508 1.140) 5.798 5.828 ( 1.700 3.397 -2.834) 4.740 6.212 ( -3.447 -1.167 -4.690) 5.936 ======================= Grid point 146 (50/105) ======================= q-point: ( 0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 5.917 -4.434 6.496) 9.842 1.321 ( 7.323 -0.982 2.548) 7.815 1.484 ( -0.955 0.920 4.195) 4.400 1.546 ( 0.987 0.101 4.650) 4.755 1.705 ( 0.308 0.291 2.223) 2.263 2.031 ( -4.063 0.380 3.608) 5.447 2.280 ( 7.731 0.693 -0.984) 7.824 2.549 ( -0.575 1.655 5.177) 5.465 2.751 ( -0.093 -2.763 2.360) 3.635 2.830 ( -4.700 -1.348 1.085) 5.008 2.972 ( 0.200 2.941 -5.514) 6.253 3.156 ( 1.381 5.612 0.975) 5.861 3.304 ( 0.610 -6.351 0.163) 6.382 3.434 ( 1.498 -0.809 -2.595) 3.104 3.694 ( 4.052 -0.463 -2.995) 5.060 3.932 ( 0.808 -3.099 -6.384) 7.142 4.244 ( 1.231 1.526 -3.846) 4.317 4.352 ( -2.823 -1.066 -5.679) 6.431 4.686 ( -2.899 -0.230 4.178) 5.090 4.775 ( -0.864 -1.890 4.028) 4.533 5.364 ( -2.935 3.081 9.043) 9.994 5.583 ( 3.034 -2.123 1.577) 4.025 5.787 ( 2.741 5.477 -3.588) 7.098 6.185 ( -2.717 -0.996 -5.742) 6.430 ======================= Grid point 147 (51/105) ======================= q-point: ( 0.50 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 3.867 -4.191 0.172) 5.705 1.354 ( -2.765 1.894 1.448) 3.651 1.438 ( 0.532 3.257 6.019) 6.864 1.538 ( 0.115 1.245 1.115) 1.675 1.705 ( 0.179 0.160 1.780) 1.796 1.952 ( -5.775 0.083 3.499) 6.753 2.345 ( 5.206 2.258 -1.723) 5.930 2.520 ( 0.817 1.681 6.201) 6.477 2.777 ( -2.860 -3.089 2.910) 5.118 2.823 ( -2.367 -3.753 1.096) 4.571 2.938 ( 0.767 2.204 -7.759) 8.103 3.112 ( 3.165 4.198 1.619) 5.501 3.387 ( -3.695 -4.418 2.528) 6.290 3.475 ( 3.053 -1.335 -3.074) 4.534 3.711 ( 2.328 4.188 -3.224) 5.776 3.987 ( 2.768 -0.746 -8.879) 9.330 4.225 ( -1.475 0.845 -5.458) 5.716 4.357 ( 1.418 -1.654 -5.593) 6.003 4.670 ( -1.010 -1.510 6.470) 6.720 4.812 ( 1.032 -1.985 3.524) 4.174 5.278 ( -4.637 1.004 8.694) 9.904 5.618 ( -1.110 -0.082 2.424) 2.667 5.737 ( 2.612 4.632 -0.867) 5.388 6.188 ( 0.410 -1.779 -6.395) 6.650 ======================= Grid point 148 (52/105) ======================= q-point: (-0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -7.703 6.079 4.633) 10.852 1.252 ( -1.414 7.699 -2.482) 8.212 1.437 ( 1.105 -2.677 6.429) 7.052 1.524 ( -0.147 0.563 -0.330) 0.669 1.704 ( 0.100 0.187 1.775) 1.787 1.888 ( -4.352 -0.600 3.343) 5.520 2.344 ( 1.623 3.505 -2.669) 4.695 2.528 ( 2.010 -0.056 3.874) 4.364 2.786 ( -3.990 -4.051 6.898) 8.940 2.878 ( 1.577 -2.118 -0.458) 2.680 2.919 ( -0.445 -0.736 -8.077) 8.123 3.091 ( 4.057 4.894 2.246) 6.742 3.354 ( -4.678 -0.442 2.170) 5.176 3.539 ( 0.967 -1.963 -1.686) 2.763 3.626 ( -0.289 7.232 -3.716) 8.136 4.021 ( 2.856 2.204 -10.294) 10.907 4.198 ( -0.392 -0.214 -5.560) 5.578 4.434 ( 2.592 -3.449 -4.607) 6.312 4.715 ( 1.567 -3.349 5.845) 6.916 4.858 ( 2.844 -0.615 3.185) 4.314 5.206 ( -6.232 -1.146 6.833) 9.319 5.555 ( -4.039 3.058 2.559) 5.675 5.720 ( 2.458 1.603 2.170) 3.650 6.248 ( 2.589 -2.363 -6.141) 7.071 ======================= Grid point 149 (53/105) ======================= q-point: (-0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -8.680 8.123 8.063) 14.364 1.062 ( -1.424 11.716 2.740) 12.116 1.484 ( -0.093 -1.129 7.639) 7.723 1.511 ( -0.330 0.603 -1.400) 1.560 1.702 ( 0.055 0.201 2.407) 2.416 1.848 ( -2.622 -0.316 3.287) 4.216 2.278 ( -0.555 5.326 -3.341) 6.312 2.568 ( 1.508 -1.826 -0.067) 2.369 2.800 ( -2.324 -2.540 12.442) 12.909 2.877 ( 0.725 1.319 -6.356) 6.532 2.996 ( 1.731 -4.391 -1.399) 4.923 3.054 ( 1.034 3.130 -0.079) 3.297 3.332 ( -0.881 -2.327 1.688) 3.006 3.487 ( -0.811 8.212 -2.562) 8.641 3.563 ( -0.944 -0.947 -2.260) 2.626 3.978 ( -0.189 4.550 -8.881) 9.981 4.230 ( 2.113 -0.883 -5.972) 6.396 4.509 ( 1.340 -1.920 -4.053) 4.681 4.804 ( 2.294 -4.018 4.106) 6.186 4.926 ( 6.214 -0.668 3.331) 7.082 5.139 ( -8.121 -2.427 4.671) 9.677 5.427 ( -4.007 5.408 2.279) 7.107 5.748 ( 1.507 -1.486 4.229) 4.729 6.312 ( 1.988 -1.198 -5.843) 6.287 ======================= Grid point 150 (54/105) ======================= q-point: (-0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 0.000 8.390 11.177) 13.976 0.877 ( 0.000 8.624 10.285) 13.422 1.462 ( 0.000 3.603 15.362) 15.779 1.498 ( 0.000 0.653 -3.188) 3.254 1.700 ( 0.000 0.118 3.396) 3.398 1.835 ( -0.000 -0.674 3.031) 3.105 2.175 ( 0.000 6.224 -2.318) 6.641 2.620 ( -0.000 -2.988 -2.370) 3.814 2.761 ( 0.000 4.507 5.804) 7.349 2.931 ( -0.000 -6.957 3.226) 7.668 3.012 ( 0.000 0.223 -2.612) 2.621 3.111 ( -0.000 -5.852 -3.521) 6.829 3.344 ( 0.000 8.036 -2.351) 8.373 3.377 ( -0.000 -2.015 1.127) 2.309 3.555 ( 0.000 1.205 -0.823) 1.459 3.901 ( 0.000 3.905 -6.298) 7.410 4.242 ( 0.000 1.414 -4.387) 4.609 4.527 ( 0.000 0.809 -4.511) 4.583 4.898 ( -0.000 -4.393 3.777) 5.793 5.042 ( -0.000 -1.627 2.409) 2.907 5.067 ( -0.000 -2.380 2.666) 3.574 5.298 ( 0.000 5.740 1.857) 6.033 5.802 ( -0.000 -3.605 4.821) 6.020 6.329 ( 0.000 0.948 -5.505) 5.586 ======================= Grid point 153 (55/105) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 6.490 -0.000 12.501) 14.086 1.294 ( 9.165 -0.000 5.540) 10.709 1.496 ( 3.297 -0.000 17.042) 17.357 1.521 ( 0.176 -0.000 -3.144) 3.149 1.717 ( 0.961 -0.000 3.174) 3.316 2.003 ( -6.813 0.000 4.503) 8.167 2.313 ( 12.604 -0.000 0.734) 12.625 2.556 ( -2.498 0.000 4.006) 4.721 2.728 ( 2.007 -0.000 0.607) 2.097 2.826 ( -6.739 0.000 0.837) 6.790 3.084 ( 2.033 -0.000 -6.200) 6.525 3.094 ( -2.977 0.000 1.914) 3.539 3.359 ( 1.502 -0.000 1.538) 2.150 3.409 ( 0.059 -0.000 -9.276) 9.276 3.644 ( 6.876 -0.000 3.753) 7.834 3.818 ( 0.532 -0.000 -3.135) 3.179 4.282 ( -3.944 0.000 -8.073) 8.985 4.334 ( 4.245 -0.000 -0.569) 4.283 4.693 ( -2.217 0.000 0.483) 2.269 4.731 ( -2.998 0.000 3.606) 4.689 5.443 ( -4.470 0.000 8.531) 9.631 5.533 ( 3.820 -0.000 0.479) 3.850 5.898 ( 3.206 -0.000 -6.897) 7.606 6.157 ( -3.051 0.000 -4.555) 5.483 ======================= Grid point 154 (56/105) ======================= q-point: ( 0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 5.884 -0.619 9.626) 11.299 1.402 ( 5.528 -0.006 3.381) 6.480 1.493 ( -0.609 1.628 4.748) 5.056 1.552 ( 1.111 -1.078 8.310) 8.453 1.723 ( 0.773 0.939 2.136) 2.458 1.918 ( -7.914 -2.196 6.287) 10.343 2.423 ( 5.842 2.439 -1.628) 6.537 2.542 ( -0.948 -1.331 5.789) 6.015 2.734 ( -0.820 1.063 1.725) 2.186 2.766 ( -1.754 -0.535 2.019) 2.728 3.023 ( -0.118 2.604 -1.735) 3.131 3.143 ( -1.658 -2.872 -0.365) 3.336 3.329 ( 2.599 3.386 -3.116) 5.285 3.439 ( 1.058 -1.786 -5.647) 6.017 3.748 ( 6.117 -0.490 -0.085) 6.137 3.882 ( 2.221 -4.518 -3.725) 6.262 4.241 ( -2.018 0.099 -8.225) 8.469 4.373 ( 2.984 1.534 -0.964) 3.491 4.659 ( -1.599 0.918 1.779) 2.563 4.725 ( -0.887 -2.638 2.094) 3.483 5.351 ( -5.205 2.360 9.701) 11.259 5.580 ( 0.942 -1.452 1.112) 2.057 5.901 ( 1.862 3.688 -6.864) 8.012 6.133 ( -1.859 -1.287 -5.044) 5.527 ======================= Grid point 155 (57/105) ======================= q-point: ( 0.50 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 4.316 -2.878 4.428) 6.820 1.368 ( -3.636 5.154 2.577) 6.814 1.493 ( 2.385 0.755 6.142) 6.632 1.560 ( 0.012 1.119 5.931) 6.035 1.716 ( 0.469 0.714 1.399) 1.640 1.856 ( -5.916 -1.760 5.098) 8.005 2.438 ( 1.993 1.601 -2.902) 3.867 2.549 ( 0.026 -0.348 7.719) 7.727 2.693 ( -2.812 0.435 2.667) 3.900 2.772 ( 0.264 -1.687 2.945) 3.404 2.993 ( 1.198 2.772 -6.307) 6.993 3.147 ( -1.479 -1.412 1.901) 2.792 3.336 ( 1.430 0.748 -1.736) 2.370 3.489 ( 1.817 -1.837 -5.108) 5.724 3.797 ( 2.810 2.568 -3.544) 5.201 3.996 ( 3.766 -4.019 -3.917) 6.758 4.213 ( -1.453 0.800 -9.450) 9.595 4.379 ( 1.975 1.180 -0.742) 2.418 4.638 ( -0.747 -0.767 3.622) 3.777 4.780 ( 1.116 -3.506 1.477) 3.965 5.241 ( -4.787 2.562 9.037) 10.543 5.594 ( -1.555 -0.517 2.108) 2.670 5.846 ( 1.149 4.878 -3.973) 6.395 6.155 ( 0.299 -2.818 -5.564) 6.244 ======================= Grid point 156 (58/105) ======================= q-point: (-0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -4.780 7.433 6.025) 10.696 1.311 ( 1.727 -1.448 -1.773) 2.867 1.471 ( 0.843 4.775 9.613) 10.767 1.533 ( -0.306 0.861 0.015) 0.914 1.711 ( 0.235 0.487 1.176) 1.294 1.824 ( -2.645 -1.657 4.007) 5.079 2.413 ( 0.134 3.160 -3.683) 4.854 2.568 ( 2.633 0.550 5.013) 5.689 2.668 ( -3.731 -3.285 6.537) 8.212 2.826 ( 0.904 -3.780 3.226) 5.051 2.955 ( 0.274 3.010 -9.512) 9.981 3.169 ( 1.029 -1.980 2.803) 3.583 3.306 ( -1.670 3.145 0.536) 3.601 3.536 ( 1.132 -1.078 -4.605) 4.864 3.740 ( 0.171 6.499 -4.433) 7.869 4.096 ( 4.129 -0.032 -7.640) 8.684 4.176 ( -1.820 -0.270 -7.575) 7.795 4.406 ( 0.987 -2.165 -0.520) 2.436 4.670 ( 0.281 -3.380 3.661) 4.990 4.861 ( 2.369 -3.534 1.266) 4.439 5.140 ( -4.164 2.238 7.512) 8.875 5.555 ( -2.104 2.010 2.991) 4.173 5.791 ( 1.037 3.618 -0.230) 3.771 6.223 ( 1.201 -3.773 -5.681) 6.925 ======================= Grid point 157 (59/105) ======================= q-point: (-0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 8.944 8.262) 12.176 1.243 ( 0.000 10.217 -1.594) 10.341 1.453 ( -0.000 -1.975 6.796) 7.078 1.520 ( 0.000 0.679 -0.653) 0.942 1.707 ( 0.000 0.290 1.724) 1.748 1.827 ( -0.000 -0.582 3.643) 3.689 2.353 ( 0.000 4.203 -3.833) 5.688 2.574 ( 0.000 0.837 -0.701) 1.092 2.709 ( -0.000 -4.846 12.537) 13.441 2.912 ( -0.000 -5.713 1.876) 6.013 2.914 ( 0.000 2.177 -9.652) 9.895 3.183 ( 0.000 8.018 1.436) 8.146 3.251 ( -0.000 -4.842 2.899) 5.643 3.552 ( -0.000 -0.246 -3.562) 3.571 3.617 ( 0.000 8.157 -3.814) 9.004 4.060 ( 0.000 5.143 -10.692) 11.865 4.213 ( -0.000 -2.975 -5.260) 6.043 4.466 ( -0.000 -3.845 -2.105) 4.383 4.741 ( -0.000 -4.771 3.403) 5.860 4.948 ( -0.000 -3.869 1.271) 4.072 5.066 ( 0.000 2.063 6.733) 7.042 5.485 ( 0.000 4.479 3.136) 5.468 5.758 ( 0.000 1.339 2.877) 3.173 6.291 ( -0.000 -3.056 -5.740) 6.503 ======================= Grid point 162 (60/105) ======================= q-point: ( 0.38 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 4.497 -0.000 9.975) 10.942 1.469 ( 4.071 -0.000 4.725) 6.237 1.499 ( -2.090 0.000 -0.890) 2.272 1.553 ( 1.041 -0.000 15.336) 15.371 1.750 ( 1.271 -0.000 2.175) 2.519 1.787 ( -6.969 0.000 8.078) 10.668 2.470 ( -1.668 0.000 -3.205) 3.613 2.503 ( -1.294 0.000 6.647) 6.772 2.747 ( 0.266 -0.000 4.512) 4.520 2.760 ( 0.260 -0.000 1.993) 2.010 3.032 ( 0.116 -0.000 4.878) 4.879 3.123 ( 0.626 -0.000 -6.071) 6.103 3.397 ( -0.768 0.000 -11.292) 11.318 3.408 ( 1.771 -0.000 -0.825) 1.954 3.845 ( 7.017 -0.000 3.336) 7.769 3.875 ( 2.792 -0.000 -5.392) 6.072 4.225 ( -0.592 0.000 -9.841) 9.859 4.424 ( 2.079 -0.000 0.294) 2.100 4.662 ( -2.088 0.000 1.925) 2.840 4.684 ( 1.346 -0.000 -0.929) 1.636 5.302 ( -4.666 0.000 10.225) 11.239 5.568 ( -0.718 0.000 1.023) 1.250 5.943 ( 0.029 -0.000 -7.889) 7.889 6.101 ( -0.928 0.000 -4.762) 4.852 ======================= Grid point 163 (61/105) ======================= q-point: ( 0.50 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 2.827 -0.661 8.113) 8.617 1.412 ( -2.641 5.112 2.981) 6.481 1.523 ( 1.816 -0.650 2.466) 3.131 1.568 ( 0.105 -0.276 14.853) 14.856 1.729 ( -1.170 -0.838 5.160) 5.357 1.764 ( -1.551 -0.420 2.888) 3.305 2.442 ( -1.621 -0.527 -3.702) 4.075 2.509 ( -0.606 -2.192 8.008) 8.325 2.719 ( -1.185 3.591 3.781) 5.347 2.759 ( 0.645 -0.814 5.085) 5.190 3.053 ( 2.230 0.654 -0.093) 2.325 3.108 ( -1.408 0.935 -3.480) 3.869 3.378 ( 0.874 0.975 -6.563) 6.693 3.459 ( 0.390 -3.085 -5.064) 5.943 3.875 ( 2.293 2.436 -3.242) 4.658 3.973 ( 3.189 -4.096 -0.161) 5.194 4.217 ( -0.166 0.649 -11.017) 11.038 4.427 ( 0.929 1.851 0.552) 2.143 4.627 ( -0.863 0.688 1.428) 1.805 4.739 ( 1.321 -3.272 -0.480) 3.561 5.229 ( -2.901 2.316 9.903) 10.576 5.563 ( -1.107 -0.826 1.667) 2.165 5.915 ( -0.261 2.782 -6.565) 7.135 6.113 ( -0.024 -2.249 -4.913) 5.404 ======================= Grid point 164 (62/105) ======================= q-point: (-0.38 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 0.000 7.056 5.621) 9.021 1.289 ( -0.000 -2.122 3.921) 4.459 1.538 ( 0.000 0.260 -1.014) 1.047 1.551 ( 0.000 2.800 14.600) 14.866 1.731 ( 0.000 1.572 -0.009) 1.572 1.764 ( -0.000 -2.985 5.013) 5.835 2.440 ( 0.000 0.155 -4.376) 4.379 2.558 ( -0.000 -4.043 9.737) 10.543 2.643 ( 0.000 3.802 2.957) 4.817 2.788 ( -0.000 -1.987 5.169) 5.538 3.018 ( 0.000 4.281 -8.973) 9.942 3.117 ( -0.000 -2.989 3.176) 4.361 3.359 ( 0.000 2.655 -2.872) 3.911 3.513 ( -0.000 -2.770 -5.658) 6.299 3.834 ( 0.000 4.533 -4.569) 6.436 4.072 ( -0.000 -5.106 -1.368) 5.286 4.191 ( 0.000 2.416 -11.947) 12.189 4.405 ( 0.000 1.094 1.267) 1.673 4.628 ( -0.000 -1.582 2.114) 2.640 4.812 ( -0.000 -4.197 -0.058) 4.197 5.160 ( 0.000 3.257 8.768) 9.354 5.560 ( 0.000 0.328 2.565) 2.586 5.858 ( 0.000 3.813 -3.600) 5.244 6.166 ( -0.000 -3.882 -5.256) 6.534 ======================= Grid point 172 (63/105) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 0.000 -0.000 9.558) 9.558 1.442 ( 0.000 -0.000 2.861) 2.861 1.526 ( 0.000 -0.000 -1.196) 1.196 1.563 ( 0.000 -0.000 20.579) 20.579 1.694 ( 0.000 -0.000 6.973) 6.973 1.771 ( 0.000 -0.000 2.123) 2.123 2.419 ( 0.000 -0.000 -3.719) 3.719 2.486 ( 0.000 -0.000 7.870) 7.870 2.739 ( 0.000 -0.000 7.717) 7.717 2.759 ( 0.000 -0.000 2.687) 2.687 3.062 ( 0.000 -0.000 2.943) 2.943 3.128 ( -0.000 0.000 -5.719) 5.719 3.382 ( 0.000 -0.000 -12.052) 12.052 3.436 ( 0.000 -0.000 -1.947) 1.947 3.919 ( 0.000 -0.000 -5.834) 5.834 3.957 ( 0.000 -0.000 3.889) 3.889 4.221 ( 0.000 -0.000 -11.140) 11.140 4.451 ( 0.000 -0.000 0.109) 0.109 4.629 ( 0.000 -0.000 0.788) 0.788 4.719 ( 0.000 -0.000 -1.112) 1.112 5.230 ( -0.000 0.000 10.449) 10.449 5.547 ( -0.000 0.000 1.393) 1.393 5.934 ( 0.000 -0.000 -7.532) 7.532 6.093 ( 0.000 -0.000 -4.685) 4.685 ======================= Grid point 201 (64/105) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 0.000 12.029) 12.029 1.128 ( 0.000 0.000 16.511) 16.511 1.368 ( 0.000 0.000 -6.955) 6.955 1.696 ( 0.000 0.000 1.915) 1.915 1.895 ( 0.000 0.000 21.713) 21.713 1.911 ( 0.000 0.000 2.588) 2.588 2.034 ( 0.000 0.000 -0.846) 0.846 2.649 ( 0.000 0.000 -0.094) 0.094 2.725 ( 0.000 0.000 1.276) 1.276 2.889 ( 0.000 0.000 -8.003) 8.003 3.011 ( 0.000 0.000 -11.237) 11.237 3.032 ( 0.000 0.000 -5.461) 5.461 3.391 ( 0.000 0.000 7.532) 7.532 3.469 ( 0.000 0.000 4.853) 4.853 3.558 ( 0.000 0.000 9.597) 9.597 3.765 ( 0.000 0.000 -4.493) 4.493 4.232 ( 0.000 0.000 -0.771) 0.771 4.307 ( 0.000 0.000 -9.727) 9.727 5.055 ( 0.000 0.000 3.360) 3.360 5.101 ( 0.000 0.000 -0.136) 0.136 5.108 ( 0.000 0.000 1.932) 1.932 5.199 ( 0.000 0.000 -0.485) 0.485 5.972 ( 0.000 0.000 3.772) 3.772 6.204 ( 0.000 0.000 -4.114) 4.114 ======================= Grid point 202 (65/105) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 8.574 -3.568 9.785) 13.490 1.125 ( 1.587 1.392 15.315) 15.460 1.392 ( 1.398 -1.545 -5.960) 6.314 1.670 ( 0.014 2.997 0.857) 3.117 1.886 ( -0.456 -0.136 14.825) 14.833 1.946 ( 4.675 0.934 7.668) 9.030 2.076 ( 2.161 -2.869 -1.501) 3.892 2.635 ( -0.105 1.366 0.575) 1.486 2.734 ( -0.403 -0.893 -0.850) 1.297 2.880 ( -0.253 -0.355 -5.735) 5.751 2.989 ( -2.398 0.244 -8.798) 9.122 3.074 ( 1.127 -2.614 -5.651) 6.327 3.355 ( -0.301 2.353 9.792) 10.075 3.448 ( -1.740 0.570 4.118) 4.507 3.584 ( 1.431 0.021 5.871) 6.043 3.777 ( 1.396 -0.592 -4.628) 4.871 4.183 ( -1.041 3.134 -3.506) 4.816 4.334 ( -2.495 -3.408 -8.701) 9.672 4.963 ( -7.660 0.617 3.192) 8.321 5.000 ( -6.122 -0.181 2.720) 6.701 5.253 ( 11.097 0.722 0.542) 11.134 5.292 ( 6.899 -2.917 0.195) 7.493 5.931 ( -2.567 2.510 4.223) 5.543 6.199 ( -1.932 -0.692 -4.852) 5.268 ======================= Grid point 203 (66/105) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 7.830 -3.316 7.801) 11.540 1.145 ( 4.390 -1.020 9.536) 10.547 1.442 ( 1.327 -1.889 -3.886) 4.520 1.604 ( 0.134 5.039 -1.416) 5.236 1.883 ( -0.040 0.217 14.072) 14.074 1.995 ( 5.934 2.094 5.261) 8.202 2.163 ( 2.345 -3.423 -2.528) 4.858 2.610 ( 0.109 1.475 2.136) 2.598 2.726 ( 0.001 1.218 -6.726) 6.836 2.896 ( -2.656 -1.380 -3.279) 4.440 2.961 ( -2.368 -2.717 -2.570) 4.426 3.109 ( 2.125 1.670 -0.850) 2.833 3.345 ( -0.241 -1.757 7.135) 7.352 3.424 ( -0.835 -0.962 2.298) 2.627 3.588 ( 1.447 1.270 1.130) 2.232 3.810 ( 1.505 -0.224 -4.917) 5.147 4.129 ( -0.520 1.828 -4.405) 4.798 4.326 ( -4.584 -1.397 -9.666) 10.789 4.879 ( -4.347 -0.283 4.644) 6.367 4.931 ( -4.258 -0.415 3.544) 5.555 5.371 ( 9.128 1.829 2.437) 9.623 5.447 ( 6.959 -4.139 0.398) 8.107 5.837 ( -4.256 2.865 4.409) 6.765 6.165 ( -3.698 0.255 -6.142) 7.174 ======================= Grid point 204 (67/105) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 2.085 -2.104 5.110) 5.906 1.301 ( 6.440 -3.228 3.160) 7.866 1.468 ( -0.533 0.702 -2.267) 2.433 1.529 ( 0.591 3.392 -2.489) 4.248 1.875 ( -0.081 0.589 13.739) 13.752 2.036 ( 4.608 1.900 3.856) 6.302 2.232 ( 0.671 -2.206 -2.626) 3.495 2.595 ( 0.378 0.754 3.828) 3.920 2.712 ( 0.323 0.614 -9.831) 9.855 2.848 ( -2.596 1.103 -2.356) 3.675 2.973 ( -3.212 -1.437 -0.362) 3.537 3.103 ( 2.105 1.395 5.069) 5.663 3.384 ( 1.169 -1.509 0.559) 1.989 3.479 ( -0.391 -5.972 1.329) 6.131 3.588 ( 2.092 1.975 -1.904) 3.449 3.817 ( 0.370 0.733 -4.049) 4.131 4.116 ( 1.976 0.826 -4.981) 5.422 4.258 ( -5.963 0.487 -9.348) 11.099 4.842 ( -1.788 -0.038 5.436) 5.723 4.904 ( -1.692 -1.009 3.885) 4.356 5.445 ( 5.934 1.671 5.876) 8.517 5.598 ( 5.343 -3.444 0.860) 6.415 5.737 ( -4.261 1.725 3.212) 5.608 6.097 ( -3.883 1.218 -7.423) 8.465 ======================= Grid point 205 (68/105) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 0.000 -0.000 1.364) 1.364 1.390 ( 0.000 -0.000 2.011) 2.011 1.421 ( -0.000 0.000 -2.264) 2.264 1.518 ( 0.000 0.000 -1.448) 1.448 1.869 ( 0.000 0.000 13.572) 13.572 2.053 ( 0.000 -0.000 3.608) 3.608 2.253 ( -0.000 -0.000 -2.287) 2.287 2.593 ( 0.000 -0.000 4.571) 4.571 2.711 ( -0.000 0.000 -11.508) 11.508 2.818 ( 0.000 -0.000 -0.769) 0.769 2.952 ( 0.000 0.000 0.428) 0.428 3.111 ( -0.000 -0.000 5.325) 5.325 3.407 ( 0.000 -0.000 -1.660) 1.660 3.555 ( 0.000 -0.000 -0.730) 0.730 3.569 ( 0.000 0.000 -1.506) 1.506 3.810 ( 0.000 -0.000 -2.954) 2.954 4.149 ( -0.000 0.000 -4.144) 4.144 4.181 ( 0.000 -0.000 -10.259) 10.259 4.830 ( 0.000 0.000 5.924) 5.924 4.903 ( 0.000 -0.000 3.745) 3.745 5.475 ( -0.000 0.000 8.333) 8.333 5.679 ( 0.000 -0.000 2.840) 2.840 5.680 ( -0.000 0.000 0.443) 0.443 6.051 ( 0.000 -0.000 -8.413) 8.413 ======================= Grid point 211 (69/105) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 12.209 -0.000 5.941) 13.578 1.171 ( 2.923 -0.000 14.486) 14.778 1.407 ( 2.358 -0.000 -5.052) 5.575 1.697 ( 0.325 -0.000 1.239) 1.281 1.883 ( 0.284 -0.000 16.918) 16.921 2.051 ( 8.771 -0.000 6.283) 10.789 2.087 ( 2.765 -0.000 0.023) 2.765 2.643 ( -0.466 0.000 0.943) 1.052 2.714 ( -0.207 0.000 1.590) 1.604 2.898 ( 0.734 -0.000 -8.426) 8.458 2.940 ( -4.186 0.000 -6.874) 8.049 3.056 ( 0.874 -0.000 -6.770) 6.826 3.370 ( -1.108 0.000 5.415) 5.527 3.421 ( -2.020 0.000 4.129) 4.597 3.630 ( 3.924 -0.000 8.743) 9.583 3.779 ( 0.046 -0.000 -3.447) 3.448 4.215 ( -0.349 0.000 -3.111) 3.131 4.238 ( -4.587 0.000 -9.886) 10.898 4.863 ( -6.408 0.000 3.096) 7.117 4.915 ( -5.536 0.000 2.828) 6.216 5.376 ( 7.874 -0.000 0.522) 7.891 5.410 ( 10.193 -0.000 -0.571) 10.209 5.903 ( -4.547 0.000 3.195) 5.558 6.157 ( -3.231 0.000 -4.756) 5.749 ======================= Grid point 212 (70/105) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 5.119 1.457 10.723) 11.971 1.219 ( 8.661 -1.301 4.428) 9.814 1.444 ( 1.931 -0.638 -3.358) 3.925 1.678 ( 0.692 3.194 0.018) 3.269 1.889 ( 0.488 0.184 16.410) 16.418 2.117 ( 2.237 0.420 3.020) 3.782 2.176 ( 8.190 0.476 1.742) 8.387 2.629 ( -0.244 0.707 1.837) 1.983 2.734 ( 1.023 -1.017 0.328) 1.479 2.870 ( -1.727 0.506 -4.593) 4.933 2.894 ( -2.710 0.782 -6.275) 6.880 3.114 ( 1.621 -4.014 -7.067) 8.287 3.341 ( -0.819 1.389 8.285) 8.440 3.399 ( -1.013 -0.155 1.593) 1.894 3.644 ( 2.476 3.062 3.287) 5.130 3.808 ( 0.736 -2.565 -1.513) 3.068 4.164 ( -1.015 1.087 -6.694) 6.857 4.230 ( -2.739 -1.201 -8.246) 8.772 4.801 ( -4.044 -1.217 4.165) 5.932 4.859 ( -4.128 -1.287 2.959) 5.239 5.488 ( 6.052 -1.127 1.234) 6.279 5.519 ( 7.088 0.703 1.204) 7.224 5.818 ( -4.541 2.227 1.777) 5.360 6.110 ( -4.064 -0.237 -5.816) 7.100 ======================= Grid point 213 (71/105) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 3.892 1.408 8.353) 9.323 1.350 ( 5.827 -1.283 1.247) 6.096 1.471 ( 0.637 -0.085 -1.634) 1.756 1.616 ( 0.728 5.408 -1.360) 5.624 1.886 ( 0.182 0.681 14.861) 14.877 2.105 ( -1.923 1.501 4.250) 4.901 2.259 ( 6.247 1.406 -1.211) 6.516 2.621 ( 0.930 0.897 2.677) 2.972 2.743 ( 1.325 1.796 -4.887) 5.373 2.842 ( -1.829 1.222 -4.822) 5.300 2.866 ( -3.132 -3.233 1.344) 4.698 3.176 ( 2.445 1.054 -3.968) 4.779 3.345 ( -0.788 -4.680 8.723) 9.931 3.402 ( -0.064 -0.784 -0.584) 0.980 3.637 ( 2.043 1.466 -3.946) 4.679 3.854 ( 2.726 0.036 -0.288) 2.741 4.146 ( -3.516 -1.130 -7.011) 7.924 4.202 ( 1.343 1.929 -8.193) 8.524 4.784 ( -2.803 -2.152 5.078) 6.187 4.848 ( -2.132 -2.678 3.011) 4.559 5.519 ( -0.115 2.089 6.773) 7.089 5.619 ( 4.074 -2.596 2.044) 5.246 5.735 ( -0.790 2.616 -1.363) 3.054 6.058 ( -3.151 0.074 -7.261) 7.916 ======================= Grid point 214 (72/105) ======================= q-point: ( 0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 2.656 1.057 3.028) 4.164 1.393 ( -0.846 1.516 2.389) 2.953 1.459 ( 1.314 2.343 -1.581) 3.117 1.546 ( 0.423 3.405 -1.593) 3.782 1.876 ( 0.135 0.687 13.867) 13.884 2.033 ( -4.382 1.246 5.004) 6.768 2.296 ( 2.934 1.966 -3.425) 4.920 2.616 ( 1.096 1.747 4.033) 4.530 2.727 ( 0.579 1.588 -10.010) 10.151 2.823 ( 0.639 -0.235 -1.551) 1.694 2.880 ( -2.475 -3.880 4.062) 6.138 3.170 ( 2.311 2.842 1.600) 3.997 3.406 ( -1.903 -1.210 -0.423) 2.294 3.436 ( -0.319 -5.433 1.584) 5.668 3.633 ( 1.149 2.430 -5.838) 6.428 3.872 ( 3.150 3.189 -1.915) 4.875 4.097 ( -3.994 -0.959 -7.494) 8.545 4.235 ( 5.260 0.234 -6.169) 8.110 4.791 ( -1.905 -2.626 5.499) 6.385 4.877 ( -0.560 -2.806 2.654) 3.903 5.443 ( -5.200 1.753 8.425) 10.055 5.666 ( -1.462 0.041 2.220) 2.658 5.726 ( 3.475 0.964 -0.070) 3.607 6.048 ( 0.966 -1.356 -7.969) 8.141 ======================= Grid point 215 (73/105) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.404 4.471 1.649) 4.782 1.287 ( -5.334 5.091 5.449) 9.168 1.460 ( 1.513 -0.443 -2.754) 3.173 1.512 ( -0.489 1.291 -1.550) 2.076 1.872 ( 0.223 0.026 13.615) 13.617 1.965 ( -3.834 0.051 4.878) 6.205 2.273 ( -0.155 3.117 -4.760) 5.692 2.598 ( 0.329 1.310 4.230) 4.440 2.711 ( 0.007 0.745 -11.454) 11.478 2.864 ( 2.597 -1.679 -1.257) 3.338 2.935 ( -0.632 -5.169 5.341) 7.460 3.149 ( 2.301 3.952 2.561) 5.242 3.383 ( -1.914 0.231 0.902) 2.129 3.491 ( -2.462 -3.123 -1.131) 4.134 3.579 ( -0.106 4.438 -2.291) 4.995 3.843 ( 0.831 2.936 -7.315) 7.926 4.094 ( 0.611 -1.044 -4.457) 4.619 4.316 ( 4.638 -1.101 -7.033) 8.496 4.821 ( -0.461 -3.287 4.953) 5.962 4.920 ( 1.344 -1.999 2.437) 3.427 5.341 ( -6.734 0.641 7.172) 9.859 5.592 ( -4.036 3.723 0.738) 5.540 5.774 ( 3.507 -0.802 3.564) 5.064 6.117 ( 3.320 -2.546 -7.143) 8.278 ======================= Grid point 216 (74/105) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -5.258 7.080 8.695) 12.385 1.152 ( -0.703 4.240 6.476) 7.773 1.466 ( -0.416 2.259 -3.105) 3.862 1.524 ( 0.138 -4.232 -2.885) 5.124 1.880 ( 0.267 -0.505 13.807) 13.818 1.923 ( -2.465 -0.074 4.967) 5.545 2.201 ( -1.209 4.158 -4.640) 6.347 2.591 ( -0.013 -0.361 3.021) 3.042 2.709 ( 0.005 -0.609 -10.284) 10.302 2.933 ( 2.562 -2.083 -3.944) 5.144 3.006 ( -0.457 -3.296 2.727) 4.302 3.087 ( 0.474 5.642 4.519) 7.245 3.377 ( 0.918 -0.542 2.830) 3.024 3.443 ( -2.539 2.930 0.975) 3.997 3.551 ( -0.200 -1.021 0.534) 1.170 3.807 ( -0.651 1.787 -8.344) 8.558 4.127 ( 1.557 -0.771 -4.273) 4.613 4.379 ( 2.309 -0.517 -8.660) 8.977 4.887 ( 1.267 -4.072 4.210) 5.993 4.987 ( 4.157 -1.701 2.165) 4.986 5.237 ( -7.259 0.498 5.658) 9.217 5.456 ( -3.668 5.997 0.401) 7.041 5.840 ( 2.256 -2.250 5.211) 6.108 6.192 ( 2.216 -1.565 -6.452) 6.999 ======================= Grid point 217 (75/105) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.000 6.866 10.856) 12.845 1.104 ( 0.000 0.721 12.480) 12.501 1.419 ( 0.000 2.664 -4.998) 5.664 1.604 ( -0.000 -4.904 -1.180) 5.044 1.894 ( -0.000 -0.531 16.541) 16.550 1.901 ( 0.000 0.022 3.752) 3.752 2.121 ( 0.000 4.249 -3.236) 5.341 2.609 ( -0.000 -1.645 1.503) 2.229 2.728 ( -0.000 -1.430 -7.597) 7.730 2.946 ( 0.000 6.451 -0.491) 6.470 2.989 ( -0.000 -1.694 -8.243) 8.415 3.076 ( -0.000 -1.551 2.381) 2.842 3.353 ( 0.000 2.558 6.672) 7.146 3.435 ( -0.000 -2.174 4.419) 4.925 3.572 ( -0.000 -1.146 2.407) 2.666 3.775 ( 0.000 1.010 -6.564) 6.641 4.154 ( -0.000 -1.414 -4.414) 4.635 4.390 ( 0.000 1.243 -9.228) 9.311 4.973 ( -0.000 -4.294 3.835) 5.757 5.076 ( -0.000 -2.369 0.973) 2.561 5.137 ( 0.000 2.159 4.580) 5.064 5.321 ( 0.000 6.402 0.244) 6.407 5.901 ( -0.000 -3.062 5.245) 6.074 6.220 ( -0.000 -0.015 -5.718) 5.718 ======================= Grid point 220 (76/105) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 4.142 -0.000 10.865) 11.628 1.325 ( 7.613 -0.000 0.623) 7.639 1.466 ( 1.659 -0.000 -1.925) 2.541 1.720 ( 1.385 -0.000 -0.341) 1.427 1.904 ( 1.143 -0.000 18.656) 18.691 2.094 ( -3.155 0.000 4.617) 5.592 2.328 ( 8.972 -0.000 1.121) 9.041 2.625 ( -0.647 0.000 2.871) 2.943 2.746 ( 2.376 -0.000 1.377) 2.747 2.813 ( -3.907 0.000 -1.979) 4.380 2.934 ( 1.845 -0.000 -8.909) 9.098 3.077 ( 0.674 -0.000 -5.501) 5.542 3.338 ( -1.581 0.000 3.983) 4.286 3.394 ( 0.171 -0.000 2.070) 2.077 3.747 ( -1.412 0.000 -3.865) 4.115 3.757 ( 5.600 -0.000 7.722) 9.539 4.100 ( -4.640 0.000 -10.522) 11.500 4.259 ( 3.494 -0.000 -6.326) 7.227 4.744 ( -2.792 0.000 3.519) 4.492 4.790 ( -3.905 0.000 2.323) 4.544 5.549 ( 4.215 -0.000 1.230) 4.391 5.580 ( 0.464 -0.000 5.365) 5.385 5.792 ( -1.462 0.000 -3.270) 3.582 6.054 ( -3.637 0.000 -6.040) 7.050 ======================= Grid point 221 (77/105) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 4.092 1.835 9.138) 10.179 1.412 ( 4.501 -0.024 -0.019) 4.502 1.483 ( 0.823 0.124 -0.713) 1.096 1.710 ( 1.552 3.820 -0.731) 4.187 1.906 ( 0.652 1.269 17.349) 17.407 2.048 ( -5.248 -1.126 7.229) 9.004 2.381 ( 2.983 2.891 -2.496) 4.846 2.634 ( 0.517 -1.216 3.013) 3.290 2.773 ( -0.720 -0.327 2.063) 2.209 2.789 ( 1.409 0.304 0.262) 1.465 2.905 ( 1.206 4.504 -7.782) 9.072 3.154 ( 1.269 -5.893 -6.305) 8.724 3.294 ( -2.613 1.312 7.304) 7.867 3.407 ( 1.251 -0.451 0.772) 1.538 3.704 ( 2.054 2.801 -5.166) 6.225 3.879 ( 4.981 -2.942 4.278) 7.195 4.055 ( -4.165 -1.085 -10.869) 11.690 4.293 ( 4.360 2.190 -6.169) 7.865 4.720 ( -2.369 -1.061 3.490) 4.350 4.766 ( -2.662 -2.923 1.698) 4.303 5.525 ( -3.821 2.429 8.163) 9.334 5.612 ( 1.034 -2.190 2.459) 3.451 5.780 ( 1.249 1.491 -5.413) 5.752 6.017 ( -2.017 -0.582 -6.817) 7.133 ======================= Grid point 222 (78/105) ======================= q-point: ( 0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 3.186 2.495 5.943) 7.190 1.420 ( -0.483 2.840 2.768) 3.995 1.497 ( 1.436 -0.061 -1.033) 1.770 1.644 ( 1.306 6.403 -1.191) 6.643 1.891 ( 0.117 0.896 14.376) 14.404 1.980 ( -4.981 0.506 8.539) 9.898 2.356 ( -0.122 1.928 -5.183) 5.531 2.663 ( 1.779 0.401 2.624) 3.196 2.757 ( -1.601 0.544 0.662) 1.816 2.802 ( 2.068 0.284 -0.072) 2.089 2.860 ( 0.722 1.896 -2.426) 3.163 3.228 ( 1.092 0.998 -2.747) 3.120 3.279 ( -2.616 -5.585 4.502) 7.636 3.434 ( 1.309 -0.428 -0.483) 1.459 3.693 ( 1.791 2.611 -7.244) 7.906 3.958 ( 2.263 2.269 -3.148) 4.493 4.028 ( -0.947 -2.714 -5.901) 6.564 4.320 ( 4.406 1.672 -4.708) 6.661 4.715 ( -2.401 -2.554 3.777) 5.153 4.804 ( -0.912 -4.361 0.763) 4.520 5.415 ( -4.741 3.304 8.848) 10.568 5.639 ( -1.454 -0.958 2.248) 2.843 5.779 ( 1.690 0.921 -2.662) 3.285 6.030 ( 0.738 -2.266 -7.203) 7.586 ======================= Grid point 223 (79/105) ======================= q-point: (-0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 0.387 3.957 3.385) 5.221 1.329 ( -1.371 5.292 5.058) 7.448 1.507 ( 1.215 1.338 -1.416) 2.296 1.549 ( -0.089 5.573 -1.673) 5.819 1.882 ( 0.354 0.711 13.781) 13.803 1.921 ( -2.695 -0.168 6.788) 7.305 2.316 ( -0.593 2.498 -6.249) 6.756 2.645 ( 0.762 3.337 4.318) 5.510 2.731 ( -0.178 1.188 -10.020) 10.092 2.849 ( 0.813 -3.535 5.227) 6.363 2.867 ( 0.620 -1.350 2.379) 2.805 3.230 ( 2.414 1.160 0.736) 2.777 3.312 ( -3.500 -2.881 2.167) 5.024 3.453 ( 0.390 -0.478 -2.715) 2.785 3.650 ( 0.191 4.372 -5.250) 6.834 3.901 ( -0.696 3.447 -11.477) 12.004 4.092 ( 2.189 -1.819 -0.858) 2.973 4.356 ( 2.626 0.075 -4.341) 5.074 4.742 ( -1.398 -4.175 3.679) 5.738 4.875 ( 0.424 -4.624 -0.091) 4.644 5.302 ( -3.610 3.290 8.867) 10.123 5.603 ( -1.856 2.284 1.251) 3.198 5.797 ( 1.369 -0.481 1.344) 1.978 6.100 ( 1.584 -3.680 -6.842) 7.929 ======================= Grid point 224 (80/105) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 0.000 7.345 8.552) 11.273 1.242 ( 0.000 6.261 2.087) 6.600 1.488 ( 0.000 0.280 -2.647) 2.662 1.497 ( 0.000 1.653 -1.832) 2.468 1.877 ( 0.000 0.083 14.272) 14.272 1.908 ( -0.000 -0.116 4.731) 4.732 2.260 ( 0.000 3.824 -5.884) 7.018 2.604 ( 0.000 1.894 3.854) 4.294 2.711 ( 0.000 0.875 -11.448) 11.482 2.907 ( -0.000 -2.702 -2.385) 3.604 2.927 ( -0.000 -4.942 9.303) 10.534 3.201 ( 0.000 5.780 -0.395) 5.793 3.332 ( -0.000 -3.844 5.511) 6.719 3.457 ( 0.000 0.424 -3.936) 3.959 3.577 ( 0.000 3.919 -1.268) 4.119 3.845 ( 0.000 3.021 -11.244) 11.643 4.128 ( -0.000 -0.827 -2.726) 2.848 4.381 ( -0.000 -0.846 -6.180) 6.237 4.811 ( -0.000 -5.214 3.761) 6.429 4.958 ( -0.000 -4.631 -0.373) 4.646 5.221 ( 0.000 3.040 8.739) 9.253 5.527 ( 0.000 5.100 0.622) 5.138 5.825 ( -0.000 -1.498 4.202) 4.461 6.170 ( -0.000 -3.092 -6.593) 7.282 ======================= Grid point 229 (81/105) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 3.683 -0.000 8.558) 9.316 1.465 ( 2.994 -0.000 -0.872) 3.118 1.490 ( 0.031 -0.000 0.830) 0.831 1.764 ( 1.553 -0.000 -0.873) 1.781 1.941 ( 1.450 -0.000 19.783) 19.837 1.953 ( -5.650 0.000 8.783) 10.443 2.397 ( -3.064 0.000 -4.240) 5.231 2.617 ( 0.021 -0.000 4.360) 4.360 2.800 ( 1.204 -0.000 2.170) 2.482 2.811 ( 2.742 -0.000 2.054) 3.426 2.978 ( 1.024 -0.000 -8.374) 8.436 3.104 ( 1.650 -0.000 -2.999) 3.423 3.267 ( -3.454 0.000 3.416) 4.858 3.419 ( 1.241 -0.000 1.884) 2.256 3.753 ( 1.622 -0.000 -6.919) 7.106 3.929 ( 6.127 -0.000 4.683) 7.711 4.010 ( -1.742 0.000 -11.210) 11.345 4.367 ( 3.569 -0.000 -5.462) 6.524 4.693 ( -3.119 0.000 1.231) 3.353 4.697 ( -0.661 0.000 1.282) 1.442 5.492 ( -4.098 0.000 9.467) 10.316 5.594 ( -0.494 0.000 1.604) 1.678 5.802 ( 0.372 -0.000 -6.241) 6.252 5.991 ( -0.883 0.000 -6.601) 6.659 ======================= Grid point 230 (82/105) ======================= q-point: ( 0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 2.752 2.183 7.457) 8.243 1.460 ( -0.672 2.462 2.816) 3.801 1.505 ( 0.829 -0.659 -1.040) 1.484 1.751 ( 1.145 3.816 -0.912) 4.087 1.888 ( -2.450 -0.057 9.693) 9.998 1.947 ( -0.412 1.240 18.240) 18.287 2.350 ( -2.335 0.118 -5.576) 6.046 2.643 ( 0.265 -2.819 4.461) 5.283 2.785 ( 0.274 2.987 3.255) 4.426 2.843 ( 1.736 0.125 2.636) 3.158 2.932 ( 0.585 5.015 -7.279) 8.859 3.182 ( 0.805 -4.308 0.731) 4.443 3.225 ( -1.922 -0.820 -0.910) 2.279 3.439 ( 0.721 -0.557 1.386) 1.659 3.758 ( 1.451 2.041 -7.560) 7.964 3.977 ( -1.434 0.614 -13.426) 13.516 4.025 ( 3.924 -1.264 4.723) 6.270 4.393 ( 2.177 1.380 -3.992) 4.752 4.657 ( -1.861 -0.662 1.605) 2.545 4.729 ( -0.117 -3.611 -0.645) 3.670 5.418 ( -2.620 3.017 9.361) 10.178 5.599 ( -0.964 -1.576 1.973) 2.703 5.801 ( 0.160 0.337 -4.752) 4.766 6.000 ( 0.119 -1.850 -6.677) 6.930 ======================= Grid point 231 (83/105) ======================= q-point: (-0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 3.418 6.016) 6.920 1.389 ( 0.000 4.457 4.452) 6.300 1.518 ( -0.000 -0.200 -1.081) 1.099 1.669 ( 0.000 7.232 -1.695) 7.428 1.883 ( -0.000 -1.057 7.201) 7.279 1.912 ( 0.000 1.935 17.149) 17.258 2.334 ( 0.000 0.440 -6.491) 6.506 2.704 ( -0.000 -3.594 1.131) 3.768 2.719 ( 0.000 4.535 4.498) 6.387 2.858 ( -0.000 -0.349 1.779) 1.813 2.861 ( 0.000 3.438 -3.263) 4.740 3.221 ( -0.000 -2.549 7.768) 8.175 3.260 ( -0.000 -1.950 -7.344) 7.599 3.451 ( -0.000 -0.349 -0.541) 0.644 3.721 ( 0.000 3.711 -6.951) 7.879 3.939 ( 0.000 2.290 -13.824) 14.012 4.080 ( -0.000 -1.914 2.712) 3.319 4.387 ( 0.000 1.252 -3.148) 3.388 4.671 ( -0.000 -2.829 2.399) 3.710 4.799 ( -0.000 -4.757 -1.264) 4.922 5.340 ( 0.000 3.999 9.352) 10.171 5.608 ( -0.000 -0.140 1.946) 1.951 5.800 ( -0.000 -0.096 -1.913) 1.916 6.048 ( -0.000 -3.600 -6.749) 7.650 ======================= Grid point 239 (84/105) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -0.000 0.000 9.884) 9.884 1.470 ( 0.000 -0.000 0.560) 0.560 1.504 ( 0.000 -0.000 -1.032) 1.032 1.788 ( 0.000 -0.000 -0.337) 0.337 1.864 ( 0.000 -0.000 9.730) 9.730 1.966 ( 0.000 -0.000 20.273) 20.273 2.328 ( 0.000 -0.000 -5.575) 5.575 2.619 ( 0.000 -0.000 5.024) 5.024 2.815 ( 0.000 -0.000 2.855) 2.855 2.855 ( 0.000 -0.000 3.548) 3.548 2.990 ( 0.000 -0.000 -7.912) 7.912 3.165 ( 0.000 -0.000 -10.115) 10.115 3.179 ( -0.000 0.000 9.519) 9.519 3.439 ( -0.000 0.000 2.171) 2.171 3.785 ( 0.000 -0.000 -7.620) 7.620 3.976 ( 0.000 -0.000 -13.977) 13.977 4.043 ( 0.000 -0.000 5.375) 5.375 4.418 ( -0.000 0.000 -3.715) 3.715 4.642 ( 0.000 -0.000 0.659) 0.659 4.696 ( 0.000 -0.000 -1.208) 1.208 5.428 ( 0.000 -0.000 9.796) 9.796 5.576 ( -0.000 0.000 1.511) 1.511 5.803 ( 0.000 -0.000 -5.495) 5.495 5.984 ( 0.000 -0.000 -6.467) 6.467 ======================= Grid point 268 (85/105) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 0.000 10.222) 10.222 1.218 ( 0.000 0.000 -8.550) 8.550 1.415 ( 0.000 0.000 12.991) 12.991 1.620 ( 0.000 0.000 -7.857) 7.857 1.963 ( 0.000 0.000 2.595) 2.595 2.007 ( 0.000 0.000 -1.909) 1.909 2.303 ( 0.000 0.000 18.946) 18.946 2.615 ( 0.000 0.000 -12.995) 12.995 2.689 ( 0.000 0.000 4.369) 4.369 2.816 ( 0.000 0.000 -8.612) 8.612 2.839 ( 0.000 0.000 3.176) 3.176 2.927 ( 0.000 0.000 -5.280) 5.280 3.568 ( 0.000 0.000 5.274) 5.274 3.571 ( 0.000 0.000 9.717) 9.717 3.670 ( 0.000 0.000 -5.228) 5.228 3.679 ( 0.000 0.000 0.794) 0.794 4.157 ( 0.000 0.000 -3.831) 3.831 4.178 ( 0.000 0.000 -3.902) 3.902 5.108 ( 0.000 0.000 1.977) 1.977 5.127 ( 0.000 0.000 0.745) 0.745 5.127 ( 0.000 0.000 1.594) 1.594 5.174 ( 0.000 0.000 -2.058) 2.058 6.046 ( 0.000 0.000 3.886) 3.886 6.123 ( 0.000 0.000 -4.139) 4.139 ======================= Grid point 269 (86/105) ======================= q-point: ( 0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 4.732 -3.228 8.806) 10.505 1.257 ( 2.133 -2.592 -7.167) 7.914 1.400 ( 1.253 2.862 11.991) 12.392 1.593 ( 0.306 3.528 -7.529) 8.320 1.984 ( 2.654 -0.232 3.076) 4.069 2.038 ( 2.504 -1.358 -2.427) 3.743 2.280 ( 0.668 3.071 17.781) 18.057 2.581 ( 0.133 3.740 -12.938) 13.468 2.687 ( 0.224 0.345 4.621) 4.639 2.814 ( -0.645 -0.200 -8.008) 8.037 2.875 ( -0.341 -4.447 3.113) 5.439 2.963 ( 0.021 -3.912 -5.480) 6.733 3.531 ( -3.102 1.243 4.501) 5.606 3.544 ( -2.876 0.011 6.415) 7.030 3.672 ( 2.162 2.579 1.354) 3.627 3.708 ( 4.094 0.475 -1.311) 4.325 4.111 ( -2.106 1.949 -1.855) 3.417 4.171 ( -2.801 -0.672 -7.214) 7.768 5.018 ( -6.928 -0.473 2.176) 7.277 5.035 ( -6.176 -0.376 0.585) 6.215 5.268 ( 9.780 -0.938 0.956) 9.871 5.286 ( 8.074 -2.435 -0.755) 8.467 6.015 ( -2.674 1.443 4.474) 5.408 6.105 ( -2.361 0.392 -4.820) 5.381 ======================= Grid point 270 (87/105) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 5.553 -4.250 5.932) 9.169 1.324 ( 0.974 -0.262 2.311) 2.522 1.379 ( 3.091 1.006 2.609) 4.168 1.520 ( 0.539 5.791 -6.661) 8.842 2.034 ( 3.886 -0.133 4.091) 5.644 2.105 ( 3.453 -1.531 -3.351) 5.050 2.234 ( 0.881 3.562 15.781) 16.202 2.520 ( 0.206 3.657 -13.178) 13.678 2.685 ( 0.274 0.304 5.123) 5.139 2.803 ( -1.335 -0.056 -6.437) 6.574 2.953 ( -0.804 -5.359 2.570) 5.998 3.034 ( 0.240 -4.063 -5.100) 6.525 3.460 ( -2.847 1.998 3.665) 5.053 3.508 ( -2.310 0.051 0.887) 2.475 3.648 ( 2.025 3.257 7.255) 8.206 3.752 ( 4.505 1.512 -2.143) 5.213 4.061 ( -1.940 0.670 -1.419) 2.495 4.134 ( -4.531 -1.341 -8.717) 9.916 4.953 ( -3.911 -0.529 2.642) 4.750 4.973 ( -3.952 -0.668 0.654) 4.061 5.413 ( 8.819 -1.117 1.923) 9.095 5.442 ( 7.634 -3.385 -0.922) 8.401 5.933 ( -4.861 2.093 5.436) 7.587 6.045 ( -4.398 1.216 -6.112) 7.628 ======================= Grid point 271 (88/105) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.564 2.395 5.757) 6.261 1.357 ( 2.381 -2.009 1.577) 3.492 1.420 ( 1.373 1.468 -1.770) 2.678 1.460 ( 1.920 0.740 -4.003) 4.501 2.083 ( 2.826 0.093 5.304) 6.011 2.167 ( 2.246 -0.965 -3.721) 4.453 2.197 ( 0.916 2.296 14.098) 14.313 2.477 ( 0.218 1.919 -13.695) 13.831 2.684 ( 0.035 0.140 5.006) 5.008 2.781 ( -1.385 0.175 -4.676) 4.880 3.004 ( -1.533 -2.607 3.617) 4.715 3.091 ( 0.207 -2.387 -4.381) 4.993 3.410 ( -0.785 0.823 2.417) 2.671 3.481 ( -0.978 0.308 -4.311) 4.431 3.638 ( 1.598 1.026 9.408) 9.597 3.782 ( 3.724 1.650 -3.102) 5.120 4.035 ( -0.862 0.331 -1.741) 1.970 4.093 ( -4.674 -1.375 -6.785) 8.353 4.925 ( -1.465 -0.332 2.920) 3.284 4.948 ( -1.597 -0.724 0.558) 1.840 5.541 ( 7.260 -1.039 3.946) 8.328 5.593 ( 6.378 -3.036 -1.420) 7.205 5.824 ( -5.896 1.888 5.690) 8.409 5.952 ( -5.126 1.841 -7.317) 9.121 ======================= Grid point 272 (89/105) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 0.000 -0.000 3.789) 3.789 1.358 ( 0.000 -0.000 -3.818) 3.818 1.434 ( 0.000 0.000 2.443) 2.443 1.480 ( -0.000 -0.000 -2.268) 2.268 2.102 ( 0.000 -0.000 6.260) 6.260 2.185 ( 0.000 0.000 13.354) 13.354 2.192 ( -0.000 -0.000 -3.958) 3.958 2.463 ( 0.000 -0.000 -13.955) 13.955 2.683 ( 0.000 -0.000 4.636) 4.636 2.769 ( 0.000 -0.000 -3.980) 3.980 3.010 ( 0.000 0.000 5.078) 5.078 3.112 ( -0.000 -0.000 -4.262) 4.262 3.401 ( 0.000 -0.000 1.500) 1.500 3.473 ( 0.000 -0.000 -5.617) 5.617 3.645 ( 0.000 -0.000 8.827) 8.827 3.796 ( 0.000 0.000 -3.654) 3.654 4.027 ( -0.000 -0.000 -2.923) 2.923 4.065 ( 0.000 0.000 -4.266) 4.266 4.918 ( 0.000 0.000 3.076) 3.076 4.945 ( 0.000 -0.000 0.432) 0.432 5.620 ( -0.000 0.000 5.811) 5.811 5.679 ( 0.000 -0.000 -0.927) 0.927 5.746 ( -0.000 0.000 4.865) 4.865 5.884 ( 0.000 -0.000 -8.578) 8.578 ======================= Grid point 278 (90/105) ======================= q-point: ( 0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 7.264 -0.000 6.174) 9.533 1.276 ( 3.418 -0.000 -5.197) 6.220 1.450 ( 2.354 -0.000 10.878) 11.130 1.629 ( 0.682 -0.000 -6.950) 6.984 2.038 ( 5.002 -0.000 2.865) 5.764 2.076 ( 4.391 -0.000 -1.253) 4.566 2.328 ( 2.105 -0.000 17.382) 17.509 2.622 ( 0.498 -0.000 -11.514) 11.525 2.694 ( 0.380 -0.000 3.165) 3.187 2.799 ( -1.301 0.000 -6.965) 7.086 2.830 ( -0.358 0.000 3.186) 3.206 2.927 ( 0.173 -0.000 -6.138) 6.140 3.496 ( -3.257 0.000 3.323) 4.653 3.500 ( -3.016 0.000 4.735) 5.614 3.736 ( 2.306 -0.000 0.644) 2.394 3.764 ( 4.472 -0.000 2.673) 5.210 4.077 ( -5.241 0.000 -4.125) 6.670 4.121 ( -2.987 0.000 -5.720) 6.453 4.921 ( -5.674 0.000 2.449) 6.180 4.945 ( -5.573 0.000 0.129) 5.574 5.387 ( 8.630 -0.000 0.589) 8.650 5.398 ( 9.673 -0.000 -0.593) 9.691 5.975 ( -4.861 0.000 4.187) 6.416 6.063 ( -4.130 0.000 -4.811) 6.341 ======================= Grid point 279 (91/105) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 6.385 -1.795 3.360) 7.435 1.334 ( 2.956 -1.048 -1.588) 3.515 1.462 ( 2.905 2.666 7.976) 8.898 1.612 ( 1.084 3.609 -6.129) 7.195 2.101 ( 4.481 0.795 4.428) 6.349 2.142 ( 3.945 -0.676 -0.628) 4.052 2.327 ( 2.942 4.285 14.013) 14.946 2.591 ( 0.425 3.912 -11.096) 11.773 2.699 ( 0.944 0.560 2.537) 2.764 2.782 ( -1.406 -0.184 -5.171) 5.362 2.863 ( -0.248 -4.084 3.762) 5.558 2.972 ( 0.712 -4.070 -6.906) 8.048 3.447 ( -2.159 1.000 2.978) 3.812 3.476 ( -1.433 -0.691 2.226) 2.736 3.715 ( -0.648 3.353 6.515) 7.355 3.827 ( 4.315 0.309 0.046) 4.326 4.023 ( -4.916 -2.406 -4.763) 7.256 4.078 ( -0.784 1.702 -7.067) 7.311 4.870 ( -4.122 -1.859 2.558) 5.195 4.892 ( -4.336 -1.782 0.341) 4.700 5.508 ( 7.171 -1.396 0.966) 7.370 5.523 ( 8.189 -0.389 -0.492) 8.213 5.886 ( -6.185 1.455 4.878) 8.011 5.994 ( -5.159 0.642 -5.998) 7.937 ======================= Grid point 280 (92/105) ======================= q-point: ( 0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 1.990 2.157 3.886) 4.870 1.375 ( 3.939 -1.192 1.233) 4.296 1.461 ( 2.394 1.631 2.092) 3.574 1.550 ( 1.481 5.634 -4.910) 7.619 2.123 ( 1.243 1.216 6.754) 6.974 2.190 ( 1.783 -0.080 0.315) 1.813 2.282 ( 2.013 5.153 9.560) 11.045 2.530 ( 0.356 3.834 -12.464) 13.045 2.701 ( 1.380 1.093 3.023) 3.498 2.769 ( -0.464 -0.003 -3.647) 3.677 2.929 ( -0.533 -4.133 5.086) 6.575 3.052 ( 1.092 -3.729 -7.156) 8.143 3.416 ( -0.170 0.799 2.333) 2.472 3.478 ( 0.231 -0.226 -2.006) 2.032 3.645 ( -2.679 1.505 10.516) 10.956 3.854 ( 1.237 1.764 -5.582) 5.984 4.003 ( -2.525 -1.869 -1.991) 3.720 4.074 ( 3.515 1.096 -5.743) 6.822 4.861 ( -3.091 -2.877 2.623) 4.971 4.882 ( -2.989 -3.096 0.407) 4.323 5.609 ( 4.031 -0.884 2.677) 4.920 5.640 ( 6.164 -1.675 -0.509) 6.408 5.772 ( -5.842 1.712 5.661) 8.313 5.910 ( -4.230 1.079 -7.796) 8.935 ======================= Grid point 281 (93/105) ======================= q-point: ( 0.50 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 1.747 3.932 4.285) 6.072 1.404 ( 1.833 2.887 -2.905) 4.487 1.451 ( 0.178 2.083 2.324) 3.126 1.501 ( 0.785 2.136 -2.644) 3.489 2.100 ( -1.602 1.114 6.830) 7.103 2.190 ( -0.223 1.030 6.695) 6.778 2.225 ( -0.054 3.277 2.329) 4.020 2.483 ( 0.183 2.266 -13.696) 13.884 2.701 ( 1.409 1.290 3.995) 4.428 2.775 ( 1.254 -0.091 -3.443) 3.665 2.984 ( 0.408 -3.013 6.459) 7.139 3.112 ( 1.272 -1.542 -6.112) 6.431 3.410 ( 0.519 0.571 1.867) 2.020 3.483 ( 0.814 0.437 -4.632) 4.723 3.599 ( -3.795 -0.913 9.290) 10.077 3.799 ( -3.703 2.060 -8.768) 9.738 4.029 ( 2.835 -0.419 2.511) 3.810 4.121 ( 5.211 0.735 -5.697) 7.755 4.873 ( -2.351 -3.136 2.969) 4.917 4.903 ( -1.861 -3.324 -0.084) 3.810 5.592 ( -5.018 2.016 6.381) 8.364 5.672 ( -2.921 1.505 -1.930) 3.811 5.765 ( 4.191 -2.062 4.497) 6.484 5.890 ( 2.239 -1.468 -7.925) 8.365 ======================= Grid point 282 (94/105) ======================= q-point: (-0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 0.870 2.179 4.342) 4.935 1.380 ( 0.471 2.599 -1.122) 2.870 1.394 ( -1.587 2.004 1.409) 2.919 1.466 ( -0.996 2.504 -3.171) 4.161 2.052 ( -2.623 0.940 5.781) 6.417 2.166 ( -1.610 1.934 -5.127) 5.711 2.177 ( -0.283 0.523 14.518) 14.531 2.463 ( 0.066 0.354 -13.977) 13.982 2.696 ( 0.719 1.190 5.538) 5.709 2.799 ( 1.672 -0.128 -4.795) 5.080 3.036 ( 1.532 -1.254 5.149) 5.517 3.130 ( 1.098 1.478 -4.049) 4.448 3.412 ( 0.835 -0.183 2.805) 2.932 3.494 ( 1.473 -0.299 -5.006) 5.227 3.566 ( -4.301 -1.922 7.245) 8.642 3.718 ( -4.353 0.454 -7.143) 8.377 4.073 ( 3.553 0.854 2.893) 4.661 4.177 ( 4.631 1.116 -6.926) 8.406 4.901 ( -1.059 -3.346 3.171) 4.730 4.939 ( -0.333 -3.048 -0.589) 3.122 5.475 ( -6.004 2.559 6.309) 9.078 5.569 ( -4.875 3.709 -3.163) 6.894 5.861 ( 4.240 -2.359 5.417) 7.272 5.980 ( 4.129 -2.761 -6.783) 8.408 ======================= Grid point 283 (95/105) ======================= q-point: (-0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -2.770 5.832 7.314) 9.756 1.294 ( 0.021 -1.106 7.664) 7.744 1.387 ( -1.193 3.931 -5.069) 6.524 1.433 ( 0.037 -3.799 -6.150) 7.229 2.006 ( -1.780 0.995 4.863) 5.273 2.104 ( -1.623 2.457 -5.201) 5.976 2.187 ( -0.079 -1.622 15.722) 15.805 2.475 ( 0.021 -1.685 -13.744) 13.847 2.685 ( 0.017 0.626 6.294) 6.325 2.818 ( 0.850 0.016 -7.021) 7.072 3.040 ( 0.784 3.251 2.141) 3.971 3.095 ( 0.248 3.627 -2.894) 4.646 3.458 ( 2.674 -2.597 4.971) 6.213 3.530 ( 0.910 -0.794 1.571) 1.982 3.558 ( -2.038 -3.716 3.187) 5.302 3.670 ( -3.695 -1.028 -5.791) 6.946 4.094 ( 1.998 1.077 1.825) 2.912 4.204 ( 2.410 1.506 -8.545) 9.005 4.959 ( 0.958 -3.902 3.066) 5.054 4.999 ( 1.820 -3.148 -0.865) 3.737 5.349 ( -5.183 3.566 5.456) 8.327 5.433 ( -3.998 5.441 -2.895) 7.346 5.948 ( 2.559 -2.392 5.909) 6.869 6.067 ( 2.498 -2.053 -6.392) 7.163 ======================= Grid point 284 (96/105) ======================= q-point: (-0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 0.000 5.816 9.245) 10.922 1.302 ( 0.000 4.499 -7.105) 8.409 1.336 ( -0.000 -3.532 11.005) 11.558 1.515 ( -0.000 -5.464 -7.255) 9.082 1.976 ( 0.000 0.913 3.941) 4.046 2.052 ( 0.000 2.317 -3.812) 4.461 2.224 ( -0.000 -3.017 16.626) 16.898 2.518 ( -0.000 -3.533 -13.438) 13.895 2.681 ( -0.000 -0.140 5.783) 5.785 2.822 ( 0.000 0.203 -8.458) 8.461 2.965 ( 0.000 5.780 2.379) 6.251 3.032 ( 0.000 4.217 -4.157) 5.921 3.535 ( -0.000 -1.891 5.672) 5.978 3.545 ( -0.000 -2.150 8.963) 9.218 3.618 ( -0.000 -3.419 0.952) 3.549 3.651 ( -0.000 -0.902 -6.287) 6.351 4.101 ( -0.000 -0.595 0.279) 0.658 4.200 ( 0.000 0.840 -9.122) 9.161 5.039 ( -0.000 -3.883 2.764) 4.766 5.076 ( -0.000 -3.193 -0.992) 3.344 5.230 ( 0.000 5.036 4.606) 6.825 5.301 ( 0.000 6.307 -2.441) 6.763 6.003 ( -0.000 -2.145 5.391) 5.802 6.110 ( -0.000 -1.076 -5.652) 5.754 ======================= Grid point 287 (97/105) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 5.444 -0.000 1.304) 5.598 1.370 ( 3.317 -0.000 -0.776) 3.407 1.524 ( 2.721 -0.000 7.777) 8.239 1.660 ( 1.567 -0.000 -5.445) 5.666 2.167 ( 3.333 -0.000 5.509) 6.439 2.170 ( 0.935 -0.000 2.816) 2.967 2.412 ( 2.401 -0.000 9.865) 10.153 2.622 ( -0.873 0.000 -6.792) 6.848 2.739 ( 3.467 -0.000 -1.825) 3.918 2.764 ( -0.051 0.000 -2.659) 2.660 2.838 ( 1.069 -0.000 2.782) 2.981 2.942 ( 0.963 -0.000 -6.870) 6.937 3.442 ( -0.215 0.000 2.734) 2.743 3.454 ( -0.167 0.000 3.732) 3.736 3.715 ( -3.785 0.000 3.089) 4.886 3.872 ( -0.837 0.000 -8.430) 8.472 3.940 ( 0.171 -0.000 6.546) 6.549 4.111 ( 2.990 -0.000 -8.698) 9.197 4.800 ( -3.610 0.000 1.976) 4.116 4.816 ( -4.185 0.000 0.324) 4.198 5.580 ( 4.937 -0.000 1.947) 5.307 5.617 ( 5.973 -0.000 -1.254) 6.103 5.811 ( -6.512 0.000 4.904) 8.152 5.930 ( -4.822 0.000 -6.623) 8.193 ======================= Grid point 288 (98/105) ======================= q-point: ( 0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 3.116 0.012 0.784) 3.214 1.417 ( 3.410 -0.422 0.185) 3.441 1.535 ( 2.329 2.749 6.458) 7.395 1.653 ( 1.854 3.786 -4.835) 6.415 2.146 ( -1.750 1.377 6.723) 7.082 2.205 ( 1.040 -0.242 4.031) 4.170 2.377 ( -1.138 4.422 6.712) 8.119 2.588 ( -0.383 2.649 -9.511) 9.881 2.766 ( 3.465 2.435 -0.505) 4.265 2.779 ( 2.119 0.380 -0.916) 2.339 2.876 ( 1.103 -2.521 4.733) 5.475 3.001 ( 1.315 -4.225 -7.734) 8.911 3.435 ( 0.896 1.016 3.678) 3.919 3.475 ( 0.843 -1.116 3.641) 3.901 3.633 ( -3.558 2.553 2.781) 5.187 3.826 ( -5.112 -0.859 -12.335) 13.380 4.004 ( 5.211 -0.788 7.652) 9.291 4.156 ( 5.067 1.143 -7.746) 9.327 4.771 ( -3.414 -2.154 1.700) 4.381 4.785 ( -3.535 -2.778 0.184) 4.500 5.630 ( 0.759 -0.140 3.112) 3.206 5.690 ( 3.305 -0.651 -2.658) 4.291 5.719 ( -4.547 0.484 6.913) 8.289 5.873 ( -2.488 0.071 -7.946) 8.327 ======================= Grid point 289 (99/105) ======================= q-point: ( 0.50 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 2.175 2.703 3.270) 4.768 1.459 ( 2.246 0.607 -0.461) 2.372 1.503 ( 0.721 3.632 3.687) 5.225 1.589 ( 1.272 6.428 -4.085) 7.722 2.089 ( -2.961 1.215 7.740) 8.376 2.205 ( -0.095 0.848 2.583) 2.720 2.276 ( -2.070 4.404 6.407) 8.046 2.534 ( 0.047 3.437 -12.891) 13.342 2.764 ( 2.502 2.779 2.529) 4.514 2.806 ( 2.749 0.597 -1.428) 3.155 2.938 ( 0.904 -3.454 7.069) 7.920 3.087 ( 1.241 -3.754 -8.039) 8.958 3.430 ( 0.319 0.755 4.807) 4.876 3.491 ( -0.509 -0.208 5.288) 5.317 3.564 ( -0.991 1.973 -1.653) 2.758 3.757 ( -5.098 0.819 -12.543) 13.564 4.085 ( 5.116 -0.187 6.126) 7.983 4.210 ( 5.209 1.064 -6.378) 8.303 4.774 ( -3.189 -3.741 2.314) 5.433 4.804 ( -2.539 -4.429 -0.801) 5.167 5.569 ( -4.170 2.927 6.562) 8.308 5.653 ( -2.941 1.152 -1.837) 3.654 5.774 ( 2.789 -2.772 3.196) 5.067 5.886 ( 1.591 -2.405 -7.337) 7.883 ======================= Grid point 290 (100/105) ======================= q-point: (-0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 1.733 5.419 4.316) 7.141 1.428 ( -1.156 3.786 4.278) 5.829 1.461 ( 1.784 4.314 -3.274) 5.702 1.499 ( -0.851 3.848 -3.019) 4.965 2.038 ( -1.817 0.908 7.124) 7.408 2.179 ( -0.904 1.679 -4.911) 5.268 2.199 ( -0.487 2.507 13.314) 13.556 2.487 ( 0.098 2.296 -13.952) 14.140 2.743 ( 1.077 2.832 4.974) 5.824 2.826 ( 1.545 0.713 -3.316) 3.727 3.012 ( 1.007 -3.675 7.558) 8.464 3.148 ( 0.997 -1.591 -6.515) 6.781 3.426 ( 0.573 0.126 5.481) 5.513 3.474 ( -2.326 -0.612 6.332) 6.773 3.535 ( 0.749 1.612 -5.571) 5.848 3.676 ( -3.600 1.163 -11.474) 12.081 4.138 ( 3.092 0.925 4.913) 5.879 4.251 ( 3.080 1.278 -6.149) 6.995 4.808 ( -1.849 -4.837 3.030) 6.000 4.856 ( -1.185 -5.068 -1.826) 5.516 5.466 ( -2.849 3.568 7.598) 8.865 5.579 ( -2.237 3.254 -3.786) 5.470 5.856 ( 1.816 -3.327 4.696) 6.035 5.968 ( 1.909 -3.865 -6.563) 7.852 ======================= Grid point 291 (101/105) ======================= q-point: (-0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 0.000 3.467 4.860) 5.970 1.342 ( 0.000 5.405 6.601) 8.531 1.411 ( 0.000 1.537 -4.795) 5.035 1.444 ( 0.000 3.300 -3.887) 5.099 2.011 ( 0.000 0.976 5.935) 6.014 2.135 ( 0.000 2.519 -6.715) 7.171 2.176 ( 0.000 0.314 15.685) 15.689 2.465 ( 0.000 0.439 -13.978) 13.985 2.708 ( 0.000 2.068 6.301) 6.631 2.827 ( 0.000 0.324 -5.551) 5.561 3.063 ( -0.000 -1.113 5.127) 5.247 3.151 ( 0.000 2.221 -4.182) 4.735 3.455 ( -0.000 -1.533 3.354) 3.688 3.462 ( -0.000 -2.194 7.944) 8.241 3.534 ( -0.000 -0.711 -3.577) 3.647 3.637 ( 0.000 0.318 -10.026) 10.031 4.135 ( 0.000 1.803 3.624) 4.048 4.247 ( 0.000 1.683 -7.099) 7.296 4.881 ( -0.000 -5.426 3.292) 6.346 4.934 ( -0.000 -5.220 -2.071) 5.616 5.382 ( 0.000 4.107 7.458) 8.514 5.495 ( 0.000 4.978 -3.916) 6.334 5.922 ( -0.000 -2.972 5.751) 6.473 6.042 ( -0.000 -3.239 -6.520) 7.280 ======================= Grid point 296 (102/105) ======================= q-point: ( 0.38 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 2.125 -0.000 0.293) 2.145 1.453 ( 2.589 -0.000 -0.392) 2.618 1.592 ( 2.254 -0.000 7.475) 7.807 1.712 ( 2.037 -0.000 -4.559) 4.993 2.115 ( -3.789 0.000 7.633) 8.522 2.215 ( 0.310 -0.000 1.391) 1.426 2.379 ( -3.197 0.000 9.196) 9.735 2.602 ( -0.213 0.000 -8.024) 8.027 2.832 ( 3.462 -0.000 0.293) 3.475 2.833 ( 2.402 -0.000 0.049) 2.403 2.878 ( 1.525 -0.000 1.592) 2.204 2.975 ( 1.273 -0.000 -6.900) 7.016 3.452 ( -1.409 0.000 10.807) 10.899 3.478 ( 2.079 -0.000 3.969) 4.481 3.628 ( -0.802 0.000 -4.648) 4.717 3.750 ( -4.001 0.000 -13.005) 13.607 4.076 ( 5.631 -0.000 8.049) 9.823 4.235 ( 4.824 -0.000 -7.893) 9.250 4.710 ( -3.397 0.000 0.561) 3.443 4.713 ( -2.621 0.000 0.322) 2.641 5.630 ( -0.968 0.000 2.208) 2.411 5.652 ( -4.615 0.000 4.320) 6.321 5.723 ( 2.042 -0.000 0.684) 2.153 5.850 ( -0.720 0.000 -7.830) 7.863 ======================= Grid point 297 (103/105) ======================= q-point: ( 0.50 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 1.037 0.528 1.017) 1.545 1.483 ( 1.182 -0.378 -0.862) 1.511 1.587 ( 1.268 3.765 7.233) 8.252 1.701 ( 1.272 4.289 -4.304) 6.208 2.063 ( -2.603 0.526 8.589) 8.990 2.209 ( -0.681 0.275 -4.694) 4.751 2.313 ( -1.564 3.391 14.307) 14.786 2.584 ( 0.043 2.295 -10.840) 11.080 2.836 ( 1.353 2.207 1.889) 3.205 2.859 ( 2.313 1.044 -0.136) 2.541 2.905 ( 0.584 -1.616 4.420) 4.742 3.032 ( 0.712 -4.122 -7.989) 9.018 3.424 ( -1.688 0.148 12.527) 12.641 3.497 ( 0.885 0.662 4.806) 4.931 3.610 ( 1.167 2.191 -7.138) 7.558 3.707 ( -2.861 0.273 -13.977) 14.269 4.144 ( 3.599 -0.199 7.179) 8.033 4.284 ( 3.173 0.670 -6.868) 7.595 4.686 ( -2.205 -2.011 1.438) 3.313 4.712 ( -1.555 -3.055 -1.157) 3.618 5.571 ( -2.316 2.607 5.670) 6.656 5.627 ( -1.710 -0.455 -0.126) 1.774 5.758 ( 0.992 -1.930 1.735) 2.779 5.862 ( 0.445 -1.843 -7.216) 7.461 ======================= Grid point 298 (104/105) ======================= q-point: (-0.38 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 0.000 1.636 2.577) 3.052 1.494 ( 0.000 0.108 -1.470) 1.474 1.507 ( 0.000 6.593 6.117) 8.994 1.610 ( 0.000 7.624 -4.259) 8.733 2.036 ( 0.000 0.608 8.288) 8.310 2.194 ( 0.000 0.919 -7.863) 7.916 2.244 ( 0.000 3.590 16.501) 16.887 2.535 ( 0.000 3.329 -13.335) 13.745 2.802 ( 0.000 3.134 3.786) 4.915 2.857 ( 0.000 1.364 -1.671) 2.157 2.954 ( -0.000 -3.866 7.657) 8.578 3.106 ( -0.000 -4.014 -8.068) 9.011 3.414 ( -0.000 -0.596 11.952) 11.967 3.480 ( 0.000 1.777 3.481) 3.908 3.583 ( 0.000 2.663 -6.772) 7.277 3.668 ( 0.000 1.263 -13.912) 13.970 4.170 ( 0.000 0.213 6.097) 6.100 4.293 ( 0.000 1.080 -6.091) 6.186 4.719 ( -0.000 -3.968 2.507) 4.693 4.765 ( -0.000 -4.676 -2.143) 5.143 5.505 ( 0.000 3.418 7.258) 8.023 5.605 ( 0.000 1.615 -2.822) 3.251 5.811 ( -0.000 -3.423 3.405) 4.828 5.915 ( -0.000 -3.820 -6.675) 7.691 ======================= Grid point 306 (105/105) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 0.000 -0.000 0.353) 0.353 1.487 ( 0.000 -0.000 -0.695) 0.695 1.630 ( -0.000 0.000 7.787) 7.787 1.746 ( 0.000 -0.000 -4.124) 4.124 2.047 ( 0.000 -0.000 8.957) 8.957 2.204 ( 0.000 -0.000 -7.277) 7.277 2.334 ( -0.000 0.000 17.266) 17.266 2.603 ( 0.000 -0.000 -8.820) 8.820 2.863 ( 0.000 -0.000 1.957) 1.957 2.884 ( 0.000 -0.000 -0.077) 0.077 2.902 ( 0.000 -0.000 1.202) 1.202 2.996 ( 0.000 -0.000 -7.230) 7.230 3.411 ( 0.000 -0.000 13.799) 13.799 3.512 ( -0.000 0.000 5.271) 5.271 3.637 ( 0.000 -0.000 -7.367) 7.367 3.693 ( 0.000 -0.000 -14.947) 14.947 4.168 ( 0.000 -0.000 7.380) 7.380 4.312 ( -0.000 0.000 -6.944) 6.944 4.656 ( 0.000 -0.000 0.806) 0.806 4.674 ( 0.000 -0.000 -1.053) 1.053 5.583 ( 0.000 -0.000 4.826) 4.826 5.602 ( -0.000 0.000 1.059) 1.059 5.748 ( 0.000 -0.000 1.130) 1.130 5.849 ( 0.000 -0.000 -7.195) 7.195 =================== 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 3/13824 10.0 322.095 327.959 351.683 0.000 0.000 0.000 3/13824 20.0 63.622 63.483 70.371 0.000 0.000 0.000 3/13824 30.0 23.622 22.907 28.296 0.000 0.000 0.000 3/13824 40.0 12.571 12.075 16.395 0.000 0.000 0.000 3/13824 50.0 8.159 7.854 11.383 0.000 0.000 0.000 3/13824 60.0 5.955 5.760 8.726 0.000 0.000 0.000 3/13824 70.0 4.678 4.545 7.101 0.000 0.000 0.000 3/13824 80.0 3.857 3.761 6.006 0.000 0.000 0.000 3/13824 90.0 3.289 3.215 5.218 0.000 0.000 0.000 3/13824 100.0 2.872 2.812 4.621 0.000 0.000 0.000 3/13824 110.0 2.553 2.503 4.152 0.000 0.000 0.000 3/13824 120.0 2.300 2.258 3.773 0.000 0.000 0.000 3/13824 130.0 2.095 2.059 3.460 0.000 0.000 0.000 3/13824 140.0 1.925 1.893 3.197 0.000 0.000 0.000 3/13824 150.0 1.782 1.753 2.972 0.000 0.000 0.000 3/13824 160.0 1.659 1.632 2.777 0.000 0.000 0.000 3/13824 170.0 1.553 1.528 2.607 0.000 0.000 0.000 3/13824 180.0 1.460 1.437 2.456 0.000 0.000 0.000 3/13824 190.0 1.377 1.356 2.323 0.000 0.000 0.000 3/13824 200.0 1.304 1.284 2.204 0.000 0.000 0.000 3/13824 210.0 1.238 1.219 2.096 0.000 0.000 0.000 3/13824 220.0 1.179 1.161 1.998 0.000 0.000 0.000 3/13824 230.0 1.125 1.108 1.910 0.000 0.000 0.000 3/13824 240.0 1.076 1.060 1.829 0.000 0.000 0.000 3/13824 250.0 1.032 1.016 1.754 0.000 0.000 0.000 3/13824 260.0 0.990 0.976 1.686 0.000 0.000 0.000 3/13824 270.0 0.953 0.938 1.622 0.000 0.000 0.000 3/13824 280.0 0.917 0.904 1.564 0.000 0.000 0.000 3/13824 290.0 0.885 0.872 1.509 0.000 0.000 0.000 3/13824 300.0 0.855 0.842 1.458 0.000 0.000 0.000 3/13824 310.0 0.826 0.814 1.411 0.000 0.000 0.000 3/13824 320.0 0.800 0.788 1.366 0.000 0.000 0.000 3/13824 330.0 0.775 0.764 1.324 0.000 0.000 0.000 3/13824 340.0 0.752 0.741 1.285 0.000 0.000 0.000 3/13824 350.0 0.730 0.719 1.248 0.000 0.000 0.000 3/13824 360.0 0.709 0.699 1.213 0.000 0.000 0.000 3/13824 370.0 0.690 0.680 1.180 0.000 0.000 0.000 3/13824 380.0 0.671 0.662 1.149 0.000 0.000 0.000 3/13824 390.0 0.654 0.644 1.119 0.000 0.000 0.000 3/13824 400.0 0.637 0.628 1.091 0.000 0.000 0.000 3/13824 410.0 0.621 0.612 1.064 0.000 0.000 0.000 3/13824 420.0 0.606 0.598 1.039 0.000 0.000 0.000 3/13824 430.0 0.592 0.584 1.015 0.000 0.000 0.000 3/13824 440.0 0.579 0.570 0.992 0.000 0.000 0.000 3/13824 450.0 0.565 0.557 0.969 0.000 0.000 0.000 3/13824 460.0 0.553 0.545 0.948 0.000 0.000 0.000 3/13824 470.0 0.541 0.533 0.928 0.000 0.000 0.000 3/13824 480.0 0.530 0.522 0.909 0.000 0.000 0.000 3/13824 490.0 0.519 0.511 0.890 0.000 0.000 0.000 3/13824 500.0 0.508 0.501 0.872 0.000 0.000 0.000 3/13824 510.0 0.498 0.491 0.855 0.000 0.000 0.000 3/13824 520.0 0.489 0.482 0.839 0.000 0.000 0.000 3/13824 530.0 0.479 0.472 0.823 0.000 0.000 0.000 3/13824 540.0 0.470 0.464 0.807 0.000 0.000 0.000 3/13824 550.0 0.462 0.455 0.793 0.000 0.000 0.000 3/13824 560.0 0.453 0.447 0.778 0.000 0.000 0.000 3/13824 570.0 0.445 0.439 0.765 0.000 0.000 0.000 3/13824 580.0 0.438 0.431 0.752 0.000 0.000 0.000 3/13824 590.0 0.430 0.424 0.739 0.000 0.000 0.000 3/13824 600.0 0.423 0.417 0.726 0.000 0.000 0.000 3/13824 610.0 0.416 0.410 0.715 0.000 0.000 0.000 3/13824 620.0 0.409 0.403 0.703 0.000 0.000 0.000 3/13824 630.0 0.403 0.397 0.692 0.000 0.000 0.000 3/13824 640.0 0.396 0.391 0.681 0.000 0.000 0.000 3/13824 650.0 0.390 0.385 0.670 0.000 0.000 0.000 3/13824 660.0 0.384 0.379 0.660 0.000 0.000 0.000 3/13824 670.0 0.379 0.373 0.650 0.000 0.000 0.000 3/13824 680.0 0.373 0.368 0.641 0.000 0.000 0.000 3/13824 690.0 0.368 0.362 0.632 0.000 0.000 0.000 3/13824 700.0 0.362 0.357 0.623 0.000 0.000 0.000 3/13824 710.0 0.357 0.352 0.614 0.000 0.000 0.000 3/13824 720.0 0.352 0.347 0.605 0.000 0.000 0.000 3/13824 730.0 0.347 0.342 0.597 0.000 0.000 0.000 3/13824 740.0 0.343 0.338 0.589 0.000 0.000 0.000 3/13824 750.0 0.338 0.333 0.581 0.000 0.000 0.000 3/13824 760.0 0.334 0.329 0.573 0.000 0.000 0.000 3/13824 770.0 0.329 0.325 0.566 0.000 0.000 0.000 3/13824 780.0 0.325 0.320 0.559 0.000 0.000 0.000 3/13824 790.0 0.321 0.316 0.552 0.000 0.000 0.000 3/13824 800.0 0.317 0.312 0.545 0.000 0.000 0.000 3/13824 810.0 0.313 0.308 0.538 0.000 0.000 0.000 3/13824 820.0 0.309 0.305 0.531 0.000 0.000 0.000 3/13824 830.0 0.305 0.301 0.525 0.000 0.000 0.000 3/13824 840.0 0.302 0.297 0.519 0.000 0.000 0.000 3/13824 850.0 0.298 0.294 0.513 0.000 0.000 0.000 3/13824 860.0 0.295 0.290 0.507 0.000 0.000 0.000 3/13824 870.0 0.291 0.287 0.501 0.000 0.000 0.000 3/13824 880.0 0.288 0.284 0.495 0.000 0.000 0.000 3/13824 890.0 0.285 0.281 0.490 0.000 0.000 0.000 3/13824 900.0 0.282 0.278 0.484 0.000 0.000 0.000 3/13824 910.0 0.278 0.274 0.479 0.000 0.000 0.000 3/13824 920.0 0.275 0.271 0.474 0.000 0.000 0.000 3/13824 930.0 0.272 0.269 0.468 0.000 0.000 0.000 3/13824 940.0 0.270 0.266 0.463 0.000 0.000 0.000 3/13824 950.0 0.267 0.263 0.459 0.000 0.000 0.000 3/13824 960.0 0.264 0.260 0.454 0.000 0.000 0.000 3/13824 970.0 0.261 0.257 0.449 0.000 0.000 0.000 3/13824 980.0 0.259 0.255 0.445 0.000 0.000 0.000 3/13824 990.0 0.256 0.252 0.440 0.000 0.000 0.000 3/13824 1000.0 0.253 0.250 0.436 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m889.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:21:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|